# generated by PyMOL 2.3.0
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0001
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0001
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0001
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0001
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.853 -1.918  2.198 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.853  1.918 -2.198 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.218  2.928  2.068 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.924  6.765  6.464 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.243 -1.074  3.142 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.243  1.074 -3.142 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.827  3.772  1.124 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.314  5.921  7.407 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.117  0.749  5.228 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.117 -0.749 -5.228 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.187  5.595 -0.962 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.955  4.099  9.493 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.843 -2.486  2.762 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.843  2.486 -2.762 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.772  2.361  1.503 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.914  7.332  7.028 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.518 -1.438  3.500 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.518  1.438 -3.500 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.447  3.409  0.765 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.589  6.284  7.766 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.237  0.306  5.774 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.238 -0.306 -5.774 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.308  5.155 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.167  4.538 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.272  0.301  4.971 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.272 -0.301 -4.971 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.343  5.148 -0.705 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.201  4.546  9.236 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.824 -2.813  1.942 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.824  2.813 -1.942 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.247  2.034  2.324 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.894  7.660  6.208 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.235  0.569  3.723 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.235 -0.569 -3.723 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.836  5.415  0.543 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.306  4.278  7.988 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.088 -1.877  1.731 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.088  1.877 -1.731 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.159  2.970  2.535 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.983  6.724  5.996 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.764 -2.991  2.819 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.764  2.991 -2.819 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.693  1.856  1.447 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.835  7.838  7.085 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0002
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0002
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0002
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0002
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.862 -1.927  2.198 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.862  1.927 -2.198 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.209  2.920  2.068 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.933  6.774  6.463 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.244 -1.079  3.148 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.244  1.079 -3.148 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.826  3.767  1.118 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.315  5.926  7.414 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.109  0.757  5.235 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.109 -0.757 -5.235 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.178  5.598 -0.971 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.964  4.095  9.502 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.826 -2.486  2.763 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.826  2.486 -2.763 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.756  2.361  1.502 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.898  7.333  7.030 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.520 -1.431  3.507 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.520  1.431 -3.507 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.450  3.416  0.758 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.591  6.277  7.773 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.239  0.301  5.774 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.239 -0.301 -5.774 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.310  5.154 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.168  4.539 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.267  0.305  4.973 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.267 -0.305 -4.973 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.338  5.153 -0.707 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.196  4.541  9.238 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.825 -2.830  1.922 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.825  2.830 -1.922 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.245  2.017  2.343 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.896  7.676  6.189 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.240  0.558  3.732 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.239 -0.558 -3.732 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.831  5.398  0.534 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.311  4.295  7.998 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.104 -1.875  1.725 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.104  1.876 -1.725 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.175  2.971  2.541 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.967  6.722  5.990 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.773 -2.995  2.817 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.773  2.995 -2.817 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.703  1.851  1.449 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.845  7.842  7.083 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0003
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0003
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0003
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0003
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.856 -1.929  2.194 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.856  1.929 -2.194 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.214  2.918  2.071 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.928  6.776  6.460 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.240 -1.081  3.146 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.240  1.081 -3.146 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.831  3.766  1.119 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.310  5.927  7.413 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.111  0.757  5.229 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.111 -0.757 -5.229 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.178  5.594 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.964  4.100  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.837 -2.489  2.757 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.837  2.489 -2.757 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.766  2.358  1.509 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.908  7.335  7.023 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.514 -1.442  3.508 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.514  1.442 -3.508 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.443  3.405  0.758 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.288  7.773 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.245  0.300  5.776 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.245 -0.300 -5.776 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.317  5.157 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.175  4.536 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.270  0.301  4.976 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.270 -0.301 -4.976 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.340  5.147 -0.711 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.199  4.547  9.242 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.825 -2.831  1.927 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.825  2.831 -1.927 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.246  2.015  2.339 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.896  7.678  6.192 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.249  0.560  3.732 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.249 -0.560 -3.732 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.822  5.404  0.534 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.320  4.289  7.998 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.117 -1.876  1.718 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.117  1.877 -1.718 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.187  2.970  2.547 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.955  6.723  5.984 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.788 -3.005  2.816 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.788  3.005 -2.816 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.717  1.842  1.450 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.859  7.852  7.081 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0004
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0004
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0004
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0004
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.852 -1.932  2.193 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.852  1.932 -2.193 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.218  2.915  2.072 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.923  6.779  6.459 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.237 -1.086  3.148 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.237  1.086 -3.148 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.833  3.761  1.118 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.309  5.933  7.413 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.110  0.756  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.110 -0.756 -5.232 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.176  5.590 -0.970 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.966  4.104  9.501 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.835 -2.496  2.759 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.835  2.496 -2.759 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.765  2.351  1.506 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.907  7.343  7.025 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.516 -1.443  3.503 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.515  1.443 -3.503 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.445  3.404  0.762 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.587  6.290  7.769 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.241  0.299  5.777 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.241 -0.299 -5.778 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.313  5.157 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.172  4.536 10.041 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.271  0.308  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.271 -0.308 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.341  5.155 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.200  4.538  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.825 -2.829  1.923 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.825  2.829 -1.923 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.246  2.018  2.343 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.896  7.676  6.189 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.251  0.558  3.734 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.251 -0.558 -3.734 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.820  5.402  0.532 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.322  4.291  8.000 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.120 -1.879  1.715 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.120  1.879 -1.715 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.191  2.967  2.551 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.951  6.726  5.980 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.790 -3.009  2.812 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.790  3.009 -2.812 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.719  1.838  1.454 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.861  7.855  7.078 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0005
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0005
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0005
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0005
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.852 -1.934  2.193 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.852  1.934 -2.193 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.219  2.913  2.073 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.922  6.781  6.458 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.237 -1.090  3.148 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.237  1.090 -3.148 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.833  3.757  1.118 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.308  5.937  7.414 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.110  0.759  5.234 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.110 -0.759 -5.234 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.175  5.590 -0.973 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.966  4.104  9.504 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.834 -2.497  2.757 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.834  2.497 -2.757 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.763  2.350  1.509 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.905  7.344  7.023 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.515 -1.446  3.504 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.515  1.446 -3.504 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.445  3.401  0.761 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.587  6.293  7.770 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.238  0.302  5.778 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.239 -0.302 -5.778 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.311  5.162 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.170  4.532 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.268  0.303  4.975 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.268 -0.303 -4.975 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.338  5.149 -0.710 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.196  4.545  9.242 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.823 -2.832  1.921 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.823  2.832 -1.921 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.248  2.015  2.344 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.894  7.679  6.187 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.252  0.555  3.737 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.252 -0.555 -3.737 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.819  5.399  0.529 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.322  4.294  8.002 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.120 -1.883  1.714 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.120  1.883 -1.714 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.191  2.964  2.552 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.951  6.730  5.979 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.787 -3.010  2.808 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.787  3.010 -2.809 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.716  1.836  1.457 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.858  7.857  7.074 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0006
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0006
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0006
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0006
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.851 -1.939  2.191 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.851  1.939 -2.191 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.219  2.908  2.074 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.922  6.785  6.457 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.236 -1.095  3.148 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.236  1.095 -3.148 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.835  3.753  1.118 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.307  5.941  7.413 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.110  0.757  5.233 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.110 -0.757 -5.233 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.174  5.583 -0.975 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.968  4.110  9.506 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.833 -2.498  2.750 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.833  2.498 -2.750 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.762  2.348  1.516 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.903  7.345  7.016 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.513 -1.453  3.506 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.513  1.453 -3.506 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.442  3.393  0.760 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.584  6.300  7.771 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.238  0.304  5.779 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.238 -0.304 -5.779 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.312  5.164 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.170  4.529 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.269  0.304  4.975 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.269 -0.304 -4.975 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.339  5.149 -0.710 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.197  4.544  9.242 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.820 -2.839  1.919 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.820  2.839 -1.919 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.251  2.008  2.346 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.891  7.685  6.185 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.256  0.549  3.741 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.256 -0.549 -3.741 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.815  5.397  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.326  4.297  8.007 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.120 -1.889  1.712 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.120  1.889 -1.712 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.190  2.958  2.553 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.951  6.736  5.978 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.783 -3.015  2.802 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.783  3.015 -2.802 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.712  1.832  1.463 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.854  7.861  7.068 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0007
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0007
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0007
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0007
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.847 -1.947  2.191 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.847  1.947 -2.191 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.223  2.900  2.075 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.919  6.793  6.457 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.232 -1.105  3.148 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.232  1.105 -3.148 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.839  3.745  1.118 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.302  5.949  7.414 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.108  0.755  5.231 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.108 -0.755 -5.231 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.171  5.575 -0.976 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.971  4.118  9.507 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.830 -2.506  2.746 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.830  2.506 -2.746 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.759  2.340  1.519 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.900  7.353  7.012 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.511 -1.461  3.502 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.511  1.461 -3.502 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.440  3.386  0.765 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.581  6.308  7.767 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.238  0.306  5.778 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.238 -0.306 -5.778 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.314  5.168 -1.506 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.172  4.526 10.037 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.268  0.302  4.976 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.268 -0.302 -4.977 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.338  5.146 -0.712 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.196  4.547  9.244 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.818 -2.843  1.914 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.818  2.843 -1.914 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.253  2.003  2.352 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.888  7.691  6.180 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.263  0.542  3.747 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.263 -0.542 -3.747 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.808  5.395  0.518 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.334  4.299  8.014 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.123 -1.897  1.710 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.123  1.897 -1.710 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.193  2.950  2.556 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.949  6.743  5.976 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.781 -3.022  2.793 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.781  3.022 -2.793 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.710  1.825  1.472 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.852  7.869  7.059 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0008
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0008
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0008
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0008
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.844 -1.953  2.190 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.844  1.953 -2.190 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.228  2.895  2.076 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.914  6.798  6.455 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.229 -1.112  3.149 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.229  1.112 -3.149 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.841  3.738  1.118 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.300  5.956  7.413 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.105  0.752  5.233 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.105 -0.752 -5.233 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.168  5.571 -0.979 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.973  4.122  9.511 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.829 -2.512  2.743 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.829  2.512 -2.743 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.757  2.334  1.523 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.899  7.359  7.009 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.510 -1.467  3.499 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.510  1.467 -3.500 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.439  3.380  0.767 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.581  6.314  7.764 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.237  0.308  5.777 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.237 -0.308 -5.777 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.313  5.169 -1.505 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.171  4.525 10.037 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.267  0.304  4.976 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.267 -0.304 -4.976 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.337  5.147 -0.712 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.195  4.547  9.243 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.816 -2.848  1.912 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.816  2.848 -1.912 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.257  1.998  2.353 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.885  7.695  6.178 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.266  0.536  3.751 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.266 -0.536 -3.751 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.804  5.391  0.512 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.338  4.302  8.019 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.126 -1.903  1.710 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.126  1.903 -1.710 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.198  2.944  2.556 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.944  6.749  5.975 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.781 -3.027  2.786 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.781  3.028 -2.786 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.709  1.819  1.479 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.851  7.875  7.052 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0009
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0009
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0009
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0009
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.842 -1.955  2.191 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.842  1.955 -2.191 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.230  2.893  2.075 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.912  6.801  6.457 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.229 -1.113  3.149 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.229  1.113 -3.149 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.842  3.737  1.119 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.300  5.957  7.413 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.104  0.750  5.233 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.104 -0.750 -5.233 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.169  5.571 -0.979 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.973  4.122  9.510 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.829 -2.514  2.743 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.829  2.514 -2.743 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.756  2.332  1.523 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.898  7.362  7.008 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.511 -1.468  3.498 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.510  1.468 -3.499 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.439  3.379  0.769 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.581  6.314  7.762 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.238  0.310  5.777 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.238 -0.310 -5.777 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.313  5.168 -1.506 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.172  4.526 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.268  0.304  4.976 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.268 -0.304 -4.976 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.338  5.148 -0.711 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.197  4.546  9.243 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.815 -2.849  1.912 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.815  2.849 -1.912 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.259  1.997  2.353 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.883  7.697  6.178 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.265  0.535  3.752 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.265 -0.535 -3.752 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.804  5.390  0.510 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.338  4.303  8.021 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.129 -1.905  1.712 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.129  1.905 -1.712 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.200  2.943  2.554 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.942  6.751  5.977 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.781 -3.029  2.785 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.781  3.029 -2.785 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.817  1.481 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.850  7.877  7.050 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0010
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0010
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0010
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0010
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.840 -1.958  2.194 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.840  1.958 -2.194 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.232  2.890  2.072 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.909  6.804  6.459 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.228 -1.115  3.150 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.228  1.115 -3.150 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.843  3.736  1.118 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.299  5.958  7.413 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.102  0.743  5.235 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.102 -0.743 -5.235 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.170  5.574 -0.978 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.972  4.119  9.509 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.828 -2.516  2.742 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.828  2.516 -2.742 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.754  2.329  1.524 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.896  7.364  7.007 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.511 -1.468  3.496 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.511  1.468 -3.496 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.439  3.379  0.772 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.581  6.314  7.759 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.240  0.314  5.775 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.240 -0.314 -5.775 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.314  5.166 -1.506 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.172  4.527 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.268  0.305  4.975 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.268 -0.305 -4.975 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.339  5.147 -0.711 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.197  4.547  9.243 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.812 -2.852  1.914 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.812  2.852 -1.914 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.263  1.992  2.351 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.879  7.701  6.181 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.263  0.535  3.753 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.263 -0.535 -3.753 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.804  5.390  0.507 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.338  4.304  8.025 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.132 -1.909  1.718 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.132  1.909 -1.718 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.204  2.940  2.548 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.937  6.754  5.983 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.780 -3.030  2.782 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.780  3.030 -2.782 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.706  1.814  1.484 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.847  7.880  7.048 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0011
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0011
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0011
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0011
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.837 -1.962  2.198 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.837  1.962 -2.198 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.236  2.886  2.069 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.905  6.807  6.463 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.228 -1.116  3.152 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.228  1.116 -3.152 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.843  3.735  1.118 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.299  5.959  7.414 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.100  0.737  5.237 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.100 -0.737 -5.237 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.170  5.576 -0.977 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.972  4.117  9.509 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.827 -2.517  2.740 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.827  2.517 -2.740 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.752  2.328  1.526 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.894  7.366  7.006 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.511 -1.469  3.495 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.511  1.469 -3.495 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.439  3.379  0.775 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.581  6.315  7.757 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.242  0.318  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.242 -0.318 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.313  5.164 -1.506 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.172  4.529 10.037 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.267  0.302  4.975 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.267 -0.302 -4.975 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.339  5.149 -0.710 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.197  4.545  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.809 -2.856  1.916 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.809  2.856 -1.916 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.267  1.988  2.348 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.874  7.705  6.184 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.262  0.534  3.755 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.262 -0.534 -3.755 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.804  5.389  0.505 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.338  4.304  8.027 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.137 -1.914  1.725 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.137  1.914 -1.725 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.210  2.936  2.541 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.932  6.758  5.990 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.779 -3.032  2.779 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.779  3.032 -2.779 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.703  1.811  1.486 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.845  7.883  7.045 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0012
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0012
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0012
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0012
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.834 -1.967  2.203 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.834  1.967 -2.203 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.241  2.882  2.064 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.901  6.812  6.467 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.228 -1.119  3.153 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.228  1.119 -3.153 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.843  3.733  1.117 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.298  5.961  7.414 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.098  0.729  5.240 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.098 -0.729 -5.240 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.171  5.578 -0.976 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.971  4.115  9.508 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.826 -2.518  2.739 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.826  2.518 -2.739 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.750  2.326  1.527 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.891  7.368  7.004 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.512 -1.470  3.494 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.512  1.470 -3.494 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.439  3.378  0.776 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.581  6.316  7.755 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.243  0.322  5.770 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.243 -0.322 -5.770 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.313  5.165 -1.506 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.172  4.528 10.037 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.268  0.301  4.975 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.267 -0.301 -4.975 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.339  5.148 -0.710 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.197  4.546  9.242 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.805 -2.860  1.918 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.805  2.860 -1.918 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.272  1.984  2.346 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.870  7.710  6.186 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.263  0.533  3.756 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.263 -0.533 -3.756 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.389  0.503 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.338  4.305  8.028 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.142 -1.920  1.733 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.142  1.920 -1.733 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.217  2.930  2.534 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.925  6.763  5.998 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.033  2.776 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.033 -2.776 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.700  1.808  1.489 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.842  7.886  7.042 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0013
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0013
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0013
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0013
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.828 -1.974  2.212 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.828  1.974 -2.212 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.248  2.875  2.056 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.893  6.819  6.475 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.226 -1.125  3.159 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.226  1.125 -3.159 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.847  3.728  1.113 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.295  5.966  7.419 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.095  0.711  5.246 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.095 -0.711 -5.246 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.172  5.580 -0.975 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.970  4.113  9.506 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.824 -2.520  2.736 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.824  2.520 -2.736 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.745  2.322  1.529 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.887  7.371  7.002 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.513 -1.471  3.490 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.513  1.471 -3.490 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.439  3.377  0.780 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.581  6.317  7.752 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.245  0.330  5.768 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.245 -0.330 -5.768 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.313  5.167 -1.505 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.171  4.526 10.037 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.268  0.298  4.976 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.268 -0.298 -4.976 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.339  5.147 -0.710 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.197  4.546  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.798 -2.867  1.924 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.798  2.867 -1.924 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.281  1.976  2.340 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.861  7.718  6.191 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.267  0.530  3.759 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.267 -0.530 -3.759 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.390  0.503 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.304  8.029 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.152 -1.933  1.750 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.152  1.933 -1.750 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.229  2.919  2.517 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.913  6.774  6.014 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.776 -3.036  2.770 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.776  3.036 -2.770 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.696  1.803  1.494 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.838  7.890  7.038 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0014
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0014
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0014
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0014
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.828 -1.975  2.214 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.828  1.975 -2.214 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.248  2.874  2.054 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.893  6.819  6.478 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.226 -1.124  3.160 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.226  1.124 -3.160 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.848  3.728  1.111 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.294  5.965  7.420 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.094  0.710  5.248 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.094 -0.710 -5.248 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.171  5.580 -0.975 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.971  4.114  9.506 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.825 -2.520  2.737 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.825  2.520 -2.737 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.746  2.323  1.528 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.888  7.370  7.003 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.513 -1.471  3.491 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.513  1.471 -3.491 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.439  3.377  0.778 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.580  6.317  7.753 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.244  0.329  5.768 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.244 -0.329 -5.768 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.313  5.168 -1.505 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.171  4.525 10.036 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.266  0.299  4.976 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.266 -0.299 -4.976 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.338  5.148 -0.710 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.196  4.545  9.242 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.799 -2.866  1.925 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.799  2.866 -1.925 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.280  1.977  2.340 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.862  7.716  6.192 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.531  3.759 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.531 -3.759 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.391  0.505 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.302  8.026 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.152 -1.933  1.752 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.152  1.933 -1.752 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.229  2.918  2.515 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.913  6.775  6.016 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.034  2.770 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.034 -2.770 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.697  1.805  1.493 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.839  7.889  7.039 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0015
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0015
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0015
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0015
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.828 -1.975  2.215 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.828  1.975 -2.215 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.248  2.874  2.053 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.894  6.819  6.479 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.226 -1.125  3.162 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.226  1.125 -3.162 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.848  3.727  1.109 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.293  5.967  7.423 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.094  0.709  5.248 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.094 -0.709 -5.248 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.170  5.578 -0.975 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.972  4.115  9.507 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.826 -2.519  2.739 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.826  2.519 -2.739 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.747  2.324  1.526 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.370  7.005 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.514 -1.470  3.493 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.514  1.470 -3.493 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.439  3.377  0.776 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.580  6.317  7.756 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.243  0.327  5.769 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.243 -0.327 -5.769 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.313  5.168 -1.505 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.171  4.525 10.036 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.266  0.298  4.977 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.266 -0.298 -4.977 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.338  5.149 -0.710 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.196  4.544  9.242 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.801 -2.865  1.926 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.801  2.865 -1.926 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.278  1.978  2.339 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.864  7.715  6.193 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.271  0.532  3.757 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.271 -0.532 -3.757 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.800  5.391  0.508 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.302  8.023 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.152 -1.933  1.754 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.152  1.933 -1.754 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.228  2.918  2.514 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.914  6.776  6.018 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.779 -3.032  2.770 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.779  3.032 -2.770 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.699  1.808  1.491 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.841  7.885  7.040 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0016
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0016
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0016
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0016
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.826 -1.978  2.220 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.826  1.978 -2.220 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.249  2.871  2.049 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.892  6.822  6.483 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.225 -1.127  3.165 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.225  1.127 -3.165 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.850  3.724  1.106 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.292  5.969  7.426 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.092  0.705  5.250 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.092 -0.705 -5.250 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.170  5.578 -0.976 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.972  4.115  9.507 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.826 -2.520  2.739 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.826  2.520 -2.739 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.747  2.323  1.525 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.370  7.006 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.514 -1.471  3.493 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.514  1.471 -3.493 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.438  3.375  0.774 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.580  6.318  7.757 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.243  0.326  5.770 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.243 -0.326 -5.770 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.312  5.168 -1.506 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.171  4.525 10.037 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.265  0.296  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.265 -0.296 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.338  5.150 -0.710 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.196  4.544  9.242 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.800 -2.867  1.929 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.800  2.867 -1.929 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.278  1.977  2.337 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.863  7.717  6.195 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.271  0.531  3.757 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.271 -0.531 -3.757 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.800  5.391  0.509 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.342  4.303  8.023 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.154 -1.937  1.760 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.154  1.937 -1.760 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.230  2.914  2.508 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.911  6.780  6.023 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.781 -3.030  2.769 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.781  3.030 -2.769 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.700  1.809  1.492 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.842  7.884  7.039 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0017
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0017
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0017
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0017
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.826 -1.981  2.225 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.826  1.981 -2.225 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.249  2.868  2.045 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.892  6.826  6.487 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.224 -1.129  3.169 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.224  1.129 -3.169 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.852  3.720  1.100 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.290  5.973  7.431 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.090  0.703  5.251 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.090 -0.703 -5.251 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.169  5.577 -0.976 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.973  4.116  9.507 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.828 -2.519  2.741 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.828  2.519 -2.741 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.324  1.523 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.891  7.370  7.009 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.515 -1.471  3.496 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.515  1.471 -3.496 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.438  3.374  0.770 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.579  6.320  7.761 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.241  0.321  5.773 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.241 -0.321 -5.773 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.312  5.167 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.170  4.526 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.264  0.294  4.980 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.264 -0.294 -4.980 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.338  5.150 -0.711 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.196  4.544  9.242 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.801 -2.869  1.932 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.801  2.869 -1.932 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.976  2.334 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.718  6.197 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.531  3.756 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.531 -3.756 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.390  0.510 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.304  8.021 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.155 -1.941  1.767 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.155  1.941 -1.767 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.230  2.909  2.503 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.912  6.784  6.028 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.784 -3.027  2.768 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.784  3.027 -2.768 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.703  1.814  1.492 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.845  7.880  7.040 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0018
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0018
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0018
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0018
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.824 -1.988  2.234 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.824  1.988 -2.234 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.251  2.860  2.036 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.891  6.833  6.495 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.222 -1.135  3.177 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.222  1.135 -3.177 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.855  3.714  1.091 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.287  5.980  7.440 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.089  0.699  5.252 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.089 -0.699 -5.252 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.168  5.577 -0.975 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.973  4.116  9.507 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.829 -2.519  2.743 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.829  2.519 -2.743 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.751  2.324  1.519 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.892  7.370  7.012 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.516 -1.472  3.500 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.516  1.472 -3.500 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.372  0.764 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.579  6.322  7.767 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.239  0.313  5.777 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.239 -0.313 -5.777 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.311  5.166 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.169  4.528 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.263  0.291  4.981 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.263 -0.291 -4.981 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.337  5.149 -0.711 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.195  4.545  9.242 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.800 -2.873  1.938 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.800  2.873 -1.938 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.276  1.973  2.329 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.866  7.721  6.202 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.530  3.755 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.530 -3.755 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.387  0.512 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.306  8.020 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.158 -1.950  1.778 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.158  1.950 -1.778 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.232  2.900  2.494 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.910  6.794  6.037 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.788 -3.022  2.766 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.788  3.022 -2.766 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.819  1.492 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.875  7.039 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0019
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0019
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0019
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0019
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.822 -1.994  2.242 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.822  1.994 -2.242 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.252  2.854  2.029 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.890  6.839  6.503 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.220 -1.139  3.184 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.220  1.139 -3.184 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.708  1.083 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  5.986  7.448 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.089  0.698  5.252 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.089 -0.698 -5.252 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.168  5.577 -0.974 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.973  4.116  9.505 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.830 -2.519  2.745 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.830  2.519 -2.745 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.752  2.324  1.517 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.894  7.370  7.015 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.515 -1.474  3.503 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.515  1.474 -3.503 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.370  0.760 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.323  7.771 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.236  0.304  5.779 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.236 -0.304 -5.779 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.310  5.165 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.168  4.528 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.262  0.288  4.982 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.262 -0.288 -4.982 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.337  5.148 -0.711 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.195  4.546  9.242 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.800 -2.876  1.943 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.800  2.877 -1.943 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.275  1.969  2.324 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.867  7.724  6.207 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.266  0.530  3.754 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.266 -0.530 -3.754 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.386  0.513 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.308  8.019 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.161 -1.959  1.788 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.161  1.959 -1.788 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.234  2.891  2.486 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.908  6.802  6.045 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.791 -3.018  2.765 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.791  3.018 -2.765 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.712  1.823  1.492 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.853  7.871  7.039 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0020
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0020
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0020
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0020
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.821 -1.997  2.244 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.821  1.997 -2.244 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.254  2.852  2.026 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.888  6.842  6.505 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.219 -1.142  3.185 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.219  1.142 -3.185 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.707  1.083 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  5.987  7.449 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.090  0.698  5.251 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.090 -0.698 -5.251 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.168  5.578 -0.973 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.974  4.116  9.505 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.830 -2.520  2.745 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.830  2.520 -2.745 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.752  2.323  1.517 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.894  7.370  7.014 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.515 -1.474  3.502 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.515  1.474 -3.502 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.370  0.761 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.324  7.771 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.235  0.302  5.779 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.235 -0.302 -5.779 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.309  5.166 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.167  4.528 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.263  0.287  4.981 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.263 -0.287 -4.981 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.336  5.148 -0.710 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.195  4.546  9.242 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.799 -2.878  1.944 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.799  2.878 -1.944 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.276  1.968  2.323 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.726  6.209 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.266  0.530  3.754 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.266 -0.530 -3.754 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.385  0.512 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.308  8.019 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.163 -1.963  1.791 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.163  1.963 -1.791 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.236  2.887  2.483 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.906  6.806  6.048 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.791 -3.019  2.764 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.791  3.019 -2.764 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.711  1.822  1.493 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.853  7.872  7.038 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0021
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0021
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0021
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0021
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.818 -2.000  2.246 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.818  2.000 -2.246 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.255  2.850  2.025 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.886  6.844  6.507 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.218 -1.143  3.185 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.218  1.143 -3.186 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.706  1.083 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.284  5.988  7.448 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.091  0.701  5.250 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.091 -0.701 -5.250 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.168  5.579 -0.972 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.974  4.115  9.503 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.828 -2.520  2.744 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.828  2.520 -2.744 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.751  2.322  1.517 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.892  7.371  7.014 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.514 -1.474  3.502 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.514  1.474 -3.502 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.371  0.763 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.579  6.323  7.768 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.235  0.302  5.778 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.235 -0.302 -5.778 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.309  5.168 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.167  4.526 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.263  0.288  4.980 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.263 -0.288 -4.980 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.337  5.149 -0.710 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.195  4.545  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.797 -2.880  1.945 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.797  2.880 -1.945 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.279  1.965  2.321 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.863  7.728  6.211 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.266  0.530  3.753 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.266 -0.530 -3.753 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.386  0.512 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.308  8.020 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.166 -1.968  1.793 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.166  1.968 -1.793 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.239  2.883  2.480 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.903  6.810  6.052 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.789 -3.020  2.764 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.789  3.020 -2.764 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.710  1.820  1.493 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.852  7.874  7.038 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0022
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0022
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0022
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0022
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.817 -2.002  2.248 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.817  2.002 -2.248 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.257  2.847  2.022 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.885  6.846  6.510 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.216 -1.145  3.187 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.216  1.145 -3.187 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.858  3.706  1.083 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.284  5.988  7.449 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.092  0.704  5.248 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.092 -0.704 -5.248 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.168  5.579 -0.971 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.974  4.114  9.503 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.827 -2.521  2.745 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.827  2.521 -2.745 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.751  2.322  1.517 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.892  7.371  7.014 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.513 -1.474  3.501 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.513  1.474 -3.501 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.371  0.763 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.579  6.323  7.768 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.235  0.301  5.779 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.235 -0.301 -5.779 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.309  5.169 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.167  4.525 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.263  0.288  4.980 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.263 -0.288 -4.980 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.337  5.149 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.195  4.544  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.796 -2.882  1.947 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.796  2.882 -1.947 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.280  1.964  2.319 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.862  7.730  6.213 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.267  0.530  3.752 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.267 -0.530 -3.752 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.386  0.512 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.308  8.019 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.169 -1.972  1.796 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.169  1.972 -1.796 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.241  2.880  2.476 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.901  6.814  6.056 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.789 -3.020  2.765 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.789  3.020 -2.765 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.710  1.820  1.493 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.852  7.874  7.038 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0023
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0023
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0023
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0023
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.814 -2.006  2.252 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.006 -2.252 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.258  2.845  2.018 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.883  6.849  6.513 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.214 -1.147  3.189 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.147 -3.189 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.859  3.704  1.081 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.283  5.989  7.451 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.092  0.706  5.248 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.092 -0.706 -5.248 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.167  5.580 -0.971 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.974  4.113  9.502 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.827 -2.522  2.746 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.827  2.522 -2.746 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.750  2.322  1.516 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.892  7.372  7.015 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.512 -1.475  3.502 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.512  1.475 -3.502 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.371  0.763 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.579  6.323  7.768 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.235  0.300  5.780 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.235 -0.300 -5.780 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.308  5.170 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.167  4.524 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.263  0.289  4.980 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.263 -0.289 -4.980 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.336  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.194  4.543  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.794 -2.885  1.950 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.794  2.885 -1.950 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.281  1.961  2.316 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.861  7.732  6.216 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.267  0.530  3.751 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.267 -0.530 -3.751 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.385  0.513 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.308  8.019 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.172 -1.977  1.802 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.172  1.977 -1.802 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.244  2.875  2.470 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.898  6.818  6.062 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.788 -3.019  2.764 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.788  3.019 -2.764 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.710  1.820  1.493 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.852  7.873  7.038 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0024
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0024
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0024
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0024
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.811 -2.010  2.257 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.811  2.010 -2.257 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.841  2.014 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.853  6.518 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.212 -1.149  3.192 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.212  1.149 -3.192 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.860  3.702  1.078 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.282  5.991  7.453 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.091  0.706  5.247 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.091 -0.706 -5.247 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.168  5.581 -0.970 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.974  4.112  9.501 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.826 -2.523  2.747 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.826  2.523 -2.747 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.321  1.515 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.891  7.373  7.016 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.512 -1.475  3.503 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.512  1.475 -3.503 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.371  0.763 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.579  6.323  7.768 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.234  0.302  5.780 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.234 -0.302 -5.780 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.308  5.170 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.166  4.524 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.262  0.289  4.980 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.262 -0.289 -4.980 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.336  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.195  4.543  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.791 -2.888  1.954 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.791  2.888 -1.954 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.283  1.958  2.312 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.858  7.735  6.219 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.530  3.750 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.530 -3.750 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.385  0.513 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.308  8.018 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.176 -1.983  1.810 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.176  1.983 -1.810 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.247  2.870  2.462 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.823  6.069 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.788 -3.019  2.764 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.788  3.019 -2.764 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.709  1.821  1.494 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.851  7.873  7.038 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0025
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0025
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0025
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0025
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.811 -2.011  2.259 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.811  2.011 -2.259 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.840  2.012 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.880  6.854  6.519 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.212 -1.150  3.194 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.212  1.150 -3.194 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.701  1.077 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.281  5.992  7.455 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.091  0.708  5.246 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.091 -0.708 -5.246 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.167  5.581 -0.970 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.974  4.112  9.501 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.825 -2.523  2.748 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.825  2.523 -2.748 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.321  1.515 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.891  7.373  7.017 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.511 -1.475  3.504 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.511  1.475 -3.504 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.371  0.762 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.323  7.769 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.234  0.302  5.780 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.234 -0.302 -5.780 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.308  5.169 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.166  4.524 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.262  0.290  4.980 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.262 -0.290 -4.980 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.336  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.194  4.543  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.791 -2.889  1.955 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.791  2.889 -1.955 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.284  1.957  2.311 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.858  7.736  6.221 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.530  3.750 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.530 -3.750 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.385  0.514 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.309  8.018 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.177 -1.984  1.812 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.177  1.984 -1.812 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.869  2.460 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.825  6.071 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.788 -3.018  2.764 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.788  3.018 -2.764 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.710  1.821  1.494 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.852  7.872  7.038 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0026
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0026
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0026
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0026
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.013  2.261 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.013 -2.261 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.838  2.010 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.855  6.521 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.211 -1.151  3.196 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.211  1.151 -3.196 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.700  1.075 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  5.993  7.457 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.091  0.710  5.244 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.091 -0.710 -5.244 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.167  5.581 -0.970 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.974  4.112  9.501 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.825 -2.523  2.749 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.825  2.523 -2.750 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.320  1.514 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.891  7.373  7.018 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.511 -1.476  3.505 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.511  1.476 -3.505 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.370  0.761 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.323  7.770 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.303  5.780 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.303 -5.780 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.168 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.166  4.525 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.262  0.291  4.980 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.262 -0.291 -4.980 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.336  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.194  4.544  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.790 -2.891  1.957 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.790  2.891 -1.957 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.284  1.956  2.309 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.737  6.222 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.267  0.529  3.749 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.267 -0.529 -3.749 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.385  0.514 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.309  8.017 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.178 -1.986  1.815 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.178  1.986 -1.815 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.249  2.867  2.458 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.893  6.826  6.074 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.788 -3.018  2.765 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.788  3.018 -2.765 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.710  1.822  1.494 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.852  7.872  7.037 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0027
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0027
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0027
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0027
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.809 -2.014  2.263 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.014 -2.263 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.263  2.837  2.008 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.856  6.523 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.152  3.197 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.152 -3.197 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.862  3.699  1.073 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  5.994  7.458 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.090  0.711  5.243 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.090 -0.711 -5.243 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.167  5.581 -0.970 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.974  4.113  9.501 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.824 -2.524  2.751 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.824  2.524 -2.751 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.320  1.513 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.891  7.374  7.018 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.511 -1.477  3.506 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.511  1.477 -3.506 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.369  0.760 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.324  7.771 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.232  0.305  5.780 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.232 -0.305 -5.780 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.168 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.526 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.262  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.262 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.336  5.150 -0.710 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.194  4.544  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.891  1.959 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.891 -1.959 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.955  2.308 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.738  6.224 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.530  3.749 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.530 -3.749 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.384  0.515 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.309  8.017 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.179 -1.987  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.179  1.987 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.250  2.866  2.456 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.892  6.827  6.075 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.788 -3.019  2.765 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.788  3.019 -2.765 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.710  1.822  1.494 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.852  7.872  7.037 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0028
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0028
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0028
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0028
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.809 -2.014  2.263 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.014 -2.263 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.263  2.837  2.008 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.857  6.524 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.152  3.198 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.152 -3.198 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.862  3.699  1.073 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  5.995  7.459 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.090  0.711  5.242 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.090 -0.711 -5.242 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.167  5.581 -0.970 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.975  4.113  9.501 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.824 -2.524  2.751 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.824  2.524 -2.751 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.320  1.513 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.891  7.374  7.018 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.510 -1.477  3.506 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.510  1.477 -3.506 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.369  0.760 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.324  7.771 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.232  0.305  5.780 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.232 -0.305 -5.780 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.168 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.526 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.262  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.262 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.336  5.149 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.194  4.544  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.891  1.959 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.891 -1.959 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.955  2.308 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.738  6.224 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.530  3.749 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.530 -3.749 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.384  0.515 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.309  8.017 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.179 -1.987  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.179  1.987 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.250  2.866  2.456 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.892  6.828  6.076 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.787 -3.019  2.766 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.787  3.019 -2.766 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.710  1.821  1.494 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.852  7.872  7.037 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0029
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0029
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0029
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0029
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.809 -2.014  2.263 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.014 -2.263 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.263  2.837  2.008 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.857  6.524 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.153  3.198 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.153 -3.198 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.862  3.699  1.073 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  5.995  7.459 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.090  0.711  5.242 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.090 -0.711 -5.242 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.167  5.581 -0.970 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.975  4.113  9.501 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.824 -2.525  2.751 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.824  2.525 -2.751 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.319  1.513 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.891  7.374  7.019 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.510 -1.477  3.507 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.510  1.477 -3.507 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.369  0.760 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.324  7.771 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.232  0.305  5.780 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.232 -0.305 -5.780 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.168 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.525 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.262  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.262 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.336  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.194  4.544  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.892  1.959 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.891 -1.959 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.955  2.308 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.738  6.224 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.530  3.749 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.530 -3.749 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.384  0.515 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.309  8.017 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.179 -1.987  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.179  1.987 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.250  2.866  2.456 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.892  6.827  6.076 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.787 -3.019  2.766 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.787  3.019 -2.766 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.710  1.821  1.494 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.852  7.872  7.037 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0030
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0030
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0030
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0030
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.809 -2.014  2.264 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.014 -2.264 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.263  2.837  2.007 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.857  6.524 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.153  3.199 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.153 -3.199 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.862  3.698  1.072 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  5.995  7.459 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.090  0.711  5.242 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.090 -0.711 -5.242 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.167  5.581 -0.969 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.975  4.113  9.501 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.824 -2.525  2.752 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.824  2.525 -2.752 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.319  1.512 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.891  7.375  7.019 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.510 -1.478  3.508 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.510  1.478 -3.508 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.368  0.759 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.325  7.772 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.232  0.305  5.780 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.232 -0.305 -5.780 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.169 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.525 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.262  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.262 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.336  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.194  4.544  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.892  1.960 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.892 -1.960 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.955  2.307 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.739  6.224 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.530  3.749 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.530 -3.749 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.385  0.515 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.309  8.016 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.179 -1.987  1.818 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.179  1.987 -1.818 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.249  2.866  2.455 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.892  6.828  6.076 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.787 -3.020  2.767 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.787  3.021 -2.767 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.710  1.821  1.493 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.852  7.873  7.038 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0031
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0031
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0031
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0031
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.809 -2.015  2.264 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.015 -2.264 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.263  2.836  2.007 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.857  6.525 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.153  3.199 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.153 -3.199 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.698  1.072 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  5.996  7.460 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.090  0.711  5.242 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.090 -0.711 -5.242 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.167  5.581 -0.969 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.975  4.113  9.501 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.823 -2.526  2.753 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.823  2.526 -2.753 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.318  1.511 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.891  7.375  7.020 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.510 -1.479  3.508 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.510  1.479 -3.508 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.368  0.759 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.326  7.773 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.232  0.306  5.780 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.232 -0.306 -5.780 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.169 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.525 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.262  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.262 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.336  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.194  4.544  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.893  1.961 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.893 -1.961 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.954  2.307 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.739  6.225 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.530  3.749 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.530 -3.749 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.385  0.515 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.309  8.016 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.179 -1.987  1.818 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.179  1.987 -1.818 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.249  2.866  2.455 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.892  6.828  6.077 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.786 -3.022  2.769 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.786  3.022 -2.769 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.710  1.820  1.492 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.852  7.874  7.039 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0032
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0032
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0032
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0032
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.808 -2.015  2.265 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.808  2.015 -2.265 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.836  2.006 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.880  6.858  6.526 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.154  3.201 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.154 -3.201 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.697  1.070 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.281  5.997  7.461 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.089  0.711  5.241 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.089 -0.711 -5.241 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.167  5.581 -0.969 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.975  4.112  9.500 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.822 -2.529  2.756 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.822  2.529 -2.756 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.317  1.509 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.891  7.377  7.022 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.509 -1.481  3.511 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.509  1.481 -3.511 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.366  0.757 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.327  7.775 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.231  0.306  5.780 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.231 -0.306 -5.780 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.170 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.524 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.336  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.194  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.788 -2.894  1.963 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.788  2.894 -1.963 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.284  1.953  2.305 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.740  6.226 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.530  3.748 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.530 -3.748 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.385  0.516 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.309  8.016 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.179 -1.987  1.818 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.179  1.987 -1.818 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.249  2.865  2.454 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.893  6.828  6.078 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.785 -3.025  2.773 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.785  3.025 -2.773 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.710  1.818  1.490 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.852  7.876  7.042 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0033
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0033
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0033
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0033
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.808 -2.016  2.267 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.808  2.016 -2.267 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.835  2.004 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.880  6.859  6.527 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.155  3.202 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.155 -3.202 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.860  3.696  1.069 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.281  5.998  7.463 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.089  0.711  5.241 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.089 -0.711 -5.241 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.167  5.582 -0.968 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.975  4.112  9.499 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.821 -2.532  2.761 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.821  2.532 -2.761 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.314  1.506 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.891  7.379  7.025 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.483  3.515 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.483 -3.514 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.365  0.754 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.579  6.329  7.777 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.231  0.306  5.781 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.231 -0.306 -5.781 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.170 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.336  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.194  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.787 -2.897  1.966 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.787  2.897 -1.966 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.284  1.951  2.302 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.858  7.742  6.229 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.530  3.748 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.530 -3.748 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.384  0.517 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.309  8.015 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.178 -1.987  1.819 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.178  1.987 -1.819 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.865  2.453 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.829  6.079 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.782 -3.030  2.779 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.782  3.030 -2.779 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.710  1.815  1.486 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.851  7.878  7.045 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0034
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0034
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0034
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0034
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.808 -2.017  2.268 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.808  2.017 -2.268 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.833  2.002 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.860  6.529 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.209 -1.156  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.156 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.860  3.695  1.067 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.282  5.998  7.464 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.088  0.711  5.240 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.088 -0.711 -5.240 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.167  5.582 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.975  4.111  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.536  2.766 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.536 -2.766 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.312  1.503 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.891  7.381  7.028 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.507 -1.486  3.518 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.507  1.486 -3.518 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.363  0.752 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.579  6.331  7.780 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.230  0.306  5.781 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.230 -0.307 -5.781 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.171 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.194  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.900  1.970 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.900 -1.970 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.284  1.949  2.300 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.858  7.744  6.232 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.530  3.746 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.530 -3.746 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.384  0.518 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.310  8.014 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.177 -1.986  1.818 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.177  1.986 -1.818 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.246  2.864  2.452 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.895  6.829  6.079 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.780 -3.035  2.786 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.780  3.035 -2.786 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.709  1.812  1.482 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.851  7.882  7.050 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0035
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0035
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0035
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0035
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.808 -2.018  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.808  2.018 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.260  2.833  2.001 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.861  6.530 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.209 -1.156  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.209  1.156 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.859  3.695  1.066 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.282  5.999  7.465 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.088  0.711  5.240 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.088 -0.711 -5.240 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.166  5.583 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.975  4.111  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.538  2.769 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.538 -2.769 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.311  1.501 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.890  7.383  7.031 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.487  3.520 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.487 -3.520 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.362  0.750 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.579  6.331  7.781 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.229  0.306  5.781 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.229 -0.306 -5.781 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.171 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.194  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.902  1.972 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.785  2.902 -1.972 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.284  1.948  2.297 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.858  7.745  6.234 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.746 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.746 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.383  0.518 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.311  8.013 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.177 -1.987  1.818 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.177  1.987 -1.818 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.246  2.863  2.452 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.896  6.830  6.080 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.039  2.790 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.039 -2.790 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.709  1.810  1.479 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.851  7.884  7.053 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0036
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0036
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0036
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0036
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.808 -2.018  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.808  2.018 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.832  2.001 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.861  6.530 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.209 -1.156  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.209  1.156 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.860  3.694  1.066 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.282  5.999  7.465 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.088  0.711  5.240 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.088 -0.711 -5.240 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.166  5.582 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.975  4.111  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.539  2.769 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.539 -2.769 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.749  2.310  1.500 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.890  7.383  7.031 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.487  3.520 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.487 -3.520 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.362  0.750 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.579  6.331  7.782 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.229  0.306  5.781 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.229 -0.306 -5.781 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.170 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.902  1.972 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.785  2.902 -1.972 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.284  1.948  2.297 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.858  7.746  6.234 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.745 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.745 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.383  0.518 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.311  8.013 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.177 -1.987  1.818 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.177  1.987 -1.818 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.246  2.863  2.452 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.896  6.830  6.080 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.039  2.790 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.039 -2.790 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.709  1.809  1.478 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.850  7.884  7.053 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0037
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0037
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0037
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0037
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.809 -2.018  2.268 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.018 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.832  2.001 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.861  6.530 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.156  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.156 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.860  3.694  1.067 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.282  5.999  7.465 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.088  0.710  5.240 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.088 -0.710 -5.240 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.166  5.582 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.976  4.112  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.538  2.769 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.538 -2.769 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.748  2.310  1.500 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.890  7.383  7.031 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.487  3.520 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.487 -3.520 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.437  3.362  0.750 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.331  7.782 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.229  0.306  5.781 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.229 -0.306 -5.781 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.170 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.524 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.902  1.972 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.902 -1.972 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.284  1.948  2.297 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.858  7.746  6.234 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.745 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.745 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.382  0.518 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.311  8.013 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.177 -1.987  1.818 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.177  1.987 -1.818 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.246  2.863  2.452 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.896  6.831  6.079 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.039  2.790 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.039 -2.790 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.810  1.478 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.850  7.884  7.053 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0038
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0038
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0038
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0038
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.809 -2.018  2.268 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.018 -2.268 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.832  2.001 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.862  6.530 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.156  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.156 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.860  3.694  1.067 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.281  5.999  7.465 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.088  0.710  5.240 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.088 -0.710 -5.240 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.166  5.581 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.976  4.112  9.499 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.539  2.769 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.539 -2.769 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.748  2.310  1.500 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.890  7.383  7.032 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.487  3.520 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.487 -3.520 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.362  0.750 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.331  7.782 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.229  0.306  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.229 -0.306 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.170 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.524 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.902  1.972 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.902 -1.972 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.284  1.948  2.297 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.858  7.746  6.234 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.745 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.745 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.382  0.519 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.312  8.013 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.177 -1.987  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.177  1.987 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.246  2.863  2.452 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.895  6.831  6.079 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.040  2.791 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.040 -2.791 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.810  1.478 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.850  7.884  7.054 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0039
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0039
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0039
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0039
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.809 -2.018  2.268 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.018 -2.268 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.831  2.001 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.862  6.531 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.156  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.156 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.694  1.066 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.281  6.000  7.465 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.088  0.710  5.240 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.088 -0.710 -5.240 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.976  4.113  9.499 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.539  2.770 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.539 -2.770 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.748  2.310  1.499 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.890  7.384  7.032 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.487  3.520 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.488 -3.520 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.362  0.749 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.332  7.783 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.229  0.306  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.229 -0.306 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.170 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.524 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.903  1.973 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.903 -1.973 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.284  1.947  2.296 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.747  6.235 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.745 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.745 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.381  0.519 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.312  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.176 -1.987  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.176  1.987 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.246  2.862  2.452 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.895  6.831  6.080 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.041  2.792 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.041 -2.792 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.809  1.477 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.850  7.884  7.055 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0040
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0040
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0040
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0040
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.809 -2.019  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.019 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.831  2.000 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.880  6.863  6.531 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.156  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.156 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.693  1.065 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.281  6.000  7.466 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.710  5.240 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.710 -5.240 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.976  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.540  2.771 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.540 -2.771 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.748  2.309  1.498 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.890  7.384  7.033 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.488  3.521 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.488 -3.521 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.361  0.748 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.332  7.783 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.229  0.306  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.229 -0.306 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.170 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.903  1.973 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.785  2.903 -1.973 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.284  1.946  2.296 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.747  6.236 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.745 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.745 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.381  0.519 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.312  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.176 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.176  1.988 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.246  2.862  2.451 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.895  6.832  6.080 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.042  2.793 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.042 -2.793 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.809  1.476 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.850  7.885  7.056 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0041
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0041
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0041
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0041
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.809 -2.019  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.019 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.830  1.999 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.880  6.863  6.532 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.157  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.157 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.693  1.065 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.281  6.001  7.467 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.710  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.710 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.976  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.541  2.772 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.541 -2.772 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.748  2.309  1.497 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.890  7.385  7.034 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.488  3.522 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.488 -3.521 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.361  0.747 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.333  7.784 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.229  0.306  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.229 -0.306 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.170 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.904  1.974 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.785  2.904 -1.974 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.284  1.946  2.295 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.748  6.236 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.744 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.744 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.381  0.519 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.313  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.176 -1.988  1.818 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.176  1.988 -1.818 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.246  2.861  2.450 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.895  6.833  6.081 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.042  2.794 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.042 -2.794 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.808  1.475 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.885  7.056 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0042
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0042
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0042
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0042
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.809 -2.019  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.019 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.830  1.998 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.880  6.864  6.533 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.157  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.157 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.692  1.064 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.281  6.002  7.467 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.710  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.710 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.112  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.817 -2.541  2.772 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.817  2.541 -2.772 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.748  2.308  1.497 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.385  7.035 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.489  3.522 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.489 -3.522 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.435  3.360  0.747 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.333  7.785 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.307  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.307 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.170 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.904  1.975 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.785  2.904 -1.975 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.945  2.294 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.748  6.237 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.744 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.744 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.380  0.519 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.313  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.176 -1.988  1.818 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.176  1.988 -1.818 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.247  2.860  2.449 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.895  6.833  6.082 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.043  2.795 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.043 -2.795 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.808  1.474 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.886  7.057 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0043
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0043
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0043
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0043
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.809 -2.020  2.270 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.020 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.829  1.997 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.880  6.865  6.534 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.157  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.157 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.691  1.063 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  6.002  7.468 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.710  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.710 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.112  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.542  2.773 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.817  2.542 -2.773 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.748  2.308  1.496 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.386  7.036 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.489  3.522 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.489 -3.522 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.435  3.360  0.746 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.334  7.785 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.307  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.307 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.171 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.979 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.905  1.975 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.905 -1.975 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.944  2.293 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.749  6.238 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.744 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.744 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.380  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.314  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.176 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.176  1.988 -1.818 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.247  2.859  2.448 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.895  6.834  6.083 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.043  2.796 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.043 -2.796 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.807  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.886  7.058 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0044
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0044
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0044
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0044
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.809 -2.020  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.020 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.828  1.997 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.880  6.865  6.535 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.157  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.157 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.691  1.063 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  6.003  7.469 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.711  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.711 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.112  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.542  2.773 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.542 -2.773 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.747  2.307  1.495 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.386  7.036 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.489  3.522 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.489 -3.522 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.435  3.359  0.746 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.334  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.307  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.307 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.171 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.041 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.905  1.975 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.905 -1.975 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.944  2.292 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.750  6.239 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.744 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.744 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.380  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.314  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.175 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.175  1.988 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.247  2.858  2.448 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.835  6.084 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.043  2.796 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.043 -2.796 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.707  1.807  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.887  7.058 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0045
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0045
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0045
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0045
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.019  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.809  2.020 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.828  1.996 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.866  6.535 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.157  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.157 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.862  3.691  1.062 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  6.003  7.469 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.711  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.711 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.112  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.541  2.772 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.541 -2.772 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.747  2.307  1.495 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.386  7.036 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.489  3.522 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.489 -3.522 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.435  3.359  0.745 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.334  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.307  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.307 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.304  5.171 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.041 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.905  1.975 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.904 -1.974 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.943  2.292 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.750  6.239 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.744 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.744 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.379  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.314  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.175 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.175  1.988 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.858  2.447 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.836  6.084 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.043  2.795 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.043 -2.795 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.707  1.807  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.887  7.058 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0046
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0046
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0046
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0046
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.019  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.019 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.827  1.996 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.866  6.535 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.157  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.157 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.862  3.691  1.062 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  6.003  7.469 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.711  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.711 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.112  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.541  2.772 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.541 -2.772 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.747  2.307  1.495 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.386  7.036 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.489  3.522 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.489 -3.522 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.435  3.359  0.746 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.334  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.307  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.307 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.171 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.041 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.904  1.974 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.904 -1.974 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.943  2.292 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.856  7.750  6.240 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.744 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.744 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.379  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.314  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.175 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.175  1.988 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.858  2.447 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.836  6.085 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.043  2.795 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.043 -2.795 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.707  1.807  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.887  7.058 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0047
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0047
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0047
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0047
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.019  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.019 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.827  1.996 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.866  6.535 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.157  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.157 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.691  1.062 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  6.003  7.469 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.711  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.711 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.112  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.541  2.772 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.541 -2.772 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.747  2.307  1.495 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.386  7.036 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.489  3.522 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.489 -3.522 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.435  3.359  0.746 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.334  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.307  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.307 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.171 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.041 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.904  1.974 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.904 -1.974 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.943  2.292 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.856  7.750  6.240 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.744 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.744 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.379  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.314  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.175 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.175  1.988 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.857  2.447 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.836  6.085 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.043  2.795 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.043 -2.795 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.707  1.807  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.887  7.058 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0048
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0048
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0048
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0048
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.019  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.019 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.827  1.996 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.866  6.536 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.157  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.157 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.690  1.062 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  6.003  7.469 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.711  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.711 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.542  2.773 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.542 -2.773 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.747  2.307  1.495 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.387  7.037 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.489  3.522 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.489 -3.522 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.435  3.359  0.745 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.334  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.308  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.308 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.171 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.905  1.974 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.905 -1.975 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.943  2.291 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.856  7.751  6.240 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.743 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.379  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.314  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.175 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.175  1.988 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.857  2.446 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.836  6.085 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.043  2.795 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.043 -2.795 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.806  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.887  7.059 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0049
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0049
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0049
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0049
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.019  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.019 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.827  1.995 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.867  6.536 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.157  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.157 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.690  1.062 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  6.003  7.469 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.711  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.711 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.542  2.773 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.542 -2.773 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.747  2.307  1.495 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.387  7.037 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.490  3.522 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.489 -3.522 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.359  0.745 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.334  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.308  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.308 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.171 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.905  1.975 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.905 -1.975 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.943  2.291 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.856  7.751  6.241 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.743 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.379  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.314  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.175 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.175  1.988 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.857  2.446 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.837  6.086 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.044  2.796 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.044 -2.796 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.806  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.887  7.059 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0050
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0050
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0050
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0050
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.020  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.020 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.827  1.995 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.867  6.536 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.157  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.157 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.690  1.062 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  6.003  7.470 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.711  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.711 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.542  2.773 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.542 -2.773 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.747  2.307  1.494 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.387  7.037 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.490  3.523 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.490 -3.523 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.359  0.745 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.334  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.308  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.308 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.171 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.905  1.975 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.905 -1.975 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.942  2.291 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.856  7.751  6.241 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.743 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.379  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.314  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.175 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.175  1.988 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.857  2.445 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.837  6.086 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.044  2.796 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.044 -2.796 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.806  1.472 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.887  7.059 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0051
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0051
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0051
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0051
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.020  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.020 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.827  1.995 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.867  6.536 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.157  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.157 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.690  1.062 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  6.003  7.470 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.711  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.711 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.542  2.773 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.542 -2.773 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.747  2.307  1.494 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.387  7.037 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.490  3.523 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.490 -3.523 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.359  0.745 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.334  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.308  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.308 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.171 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.905  1.975 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.905 -1.975 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.942  2.291 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.856  7.751  6.241 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.743 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.379  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.314  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.175 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.175  1.988 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.857  2.445 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.837  6.086 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.044  2.796 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.044 -2.796 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.806  1.472 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.887  7.059 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0052
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0052
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0052
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0052
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.020  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.020 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.827  1.995 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.867  6.536 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.157  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.157 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.690  1.062 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  6.003  7.470 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.711  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.711 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.542  2.773 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.542 -2.773 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.747  2.307  1.495 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.387  7.037 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.490  3.523 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.490 -3.523 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.359  0.745 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.334  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.308  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.308 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.171 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.905  1.975 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.905 -1.975 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.942  2.291 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.856  7.751  6.241 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.743 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.379  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.314  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.175 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.175  1.988 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.856  2.445 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.837  6.086 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.044  2.796 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.044 -2.796 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.806  1.472 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.887  7.059 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0053
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0053
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0053
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0053
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.020  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.020 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.827  1.995 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.867  6.536 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.157  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.157 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.690  1.062 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  6.003  7.470 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.711  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.711 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.542  2.773 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.542 -2.773 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.748  2.307  1.495 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.387  7.037 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.490  3.523 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.490 -3.523 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.359  0.745 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.334  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.308  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.308 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.171 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.905  1.975 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.905 -1.975 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.942  2.291 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.856  7.751  6.241 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.529  3.743 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.268 -0.529 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.379  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.315  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.175 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.175  1.988 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.856  2.445 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.837  6.086 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.044  2.796 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.044 -2.796 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.806  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.849  7.887  7.059 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0054
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0054
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0054
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0054
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.020  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.020 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.827  1.995 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.867  6.536 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.158  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.158 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.690  1.062 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.280  6.003  7.470 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.711  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.711 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.542  2.773 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.542 -2.773 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.748  2.307  1.495 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.889  7.387  7.037 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.490  3.523 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.490 -3.523 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.359  0.745 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.577  6.334  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.308  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.308 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.171 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.523 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.905  1.975 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.905 -1.975 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.942  2.291 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.856  7.751  6.241 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.529  3.743 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.529 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.379  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.315  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.175 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.175  1.988 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.856  2.445 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.837  6.086 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.044  2.796 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.044 -2.796 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.806  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.850  7.887  7.059 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0055
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0055
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0055
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0055
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.020  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.020 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.826  1.995 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.879  6.868  6.537 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.158  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.158 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.690  1.061 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.281  6.004  7.470 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.711  5.239 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.711 -5.239 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.543  2.773 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.542 -2.773 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.748  2.307  1.495 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.890  7.387  7.037 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.490  3.523 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.490 -3.523 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.359  0.745 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.334  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.308  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.308 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.171 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.163  4.522 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.292  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.905  1.975 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.905 -1.975 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.942  2.290 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.752  6.241 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.529  3.743 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.529 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.378  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.315  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.175 -1.988  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.175  1.988 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.856  2.445 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.838  6.087 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.044  2.796 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.044 -2.796 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.708  1.807  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.850  7.887  7.059 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0056
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0056
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0056
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0056
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.021  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.021 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.825  1.994 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.880  6.869  6.538 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.158  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.158 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.861  3.689  1.061 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.281  6.005  7.471 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.711  5.238 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.711 -5.238 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.581 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.543  2.774 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.543 -2.774 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.748  2.306  1.494 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.890  7.387  7.037 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.491  3.524 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.491 -3.524 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.436  3.359  0.745 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.578  6.334  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.308  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.308 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.305  5.172 -1.509 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.522 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.293  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.293 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.906  1.975 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.906 -1.975 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.285  1.941  2.290 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.857  7.752  6.242 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.529  3.743 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.529 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.377  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.317  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.174 -1.989  1.816 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.174  1.989 -1.816 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.854  2.443 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.839  6.088 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.045  2.798 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.045 -2.798 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.709  1.807  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.851  7.887  7.059 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0057
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0057
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0057
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0057
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.022  2.270 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.022 -2.270 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.262  2.821  1.990 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.880  6.872  6.541 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.160  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.160 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.860  3.686  1.058 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.281  6.008  7.473 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.710  5.237 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.710 -5.238 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.580 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.817 -2.547  2.777 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.817  2.547 -2.777 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.750  2.306  1.493 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.892  7.388  7.038 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.505 -1.493  3.526 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.505  1.493 -3.526 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.438  3.358  0.744 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.580  6.335  7.787 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.227  0.310  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.227 -0.310 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.173 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.521 10.040 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.259  0.293  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.259 -0.293 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.543  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.909  1.977 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.909 -1.977 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.283  1.939  2.287 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.858  7.755  6.244 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.528  3.742 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.528 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.372  0.521 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.321  8.011 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.174 -1.990  1.816 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.174  1.990 -1.816 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.849  2.439 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.845  6.092 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.776 -3.049  2.801 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.776  3.049 -2.801 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.712  1.808  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.853  7.886  7.058 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0058
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0058
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0058
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0058
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.811 -2.025  2.270 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.811  2.025 -2.270 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.816  1.986 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.877  6.545 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.162  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.162 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.859  3.682  1.056 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.282  6.012  7.476 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.710  5.237 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.710 -5.237 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.580 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.976  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.816 -2.550  2.780 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.816  2.550 -2.780 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.754  2.305  1.493 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.895  7.388  7.039 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.505 -1.496  3.528 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.505  1.496 -3.528 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.440  3.358  0.743 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.582  6.336  7.788 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.227  0.311  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.227 -0.311 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.175 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.519 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.259  0.293  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.259 -0.293 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.913  1.979 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.913 -1.979 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.281  1.936  2.284 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.861  7.758  6.247 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.527  3.742 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.527 -3.742 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.366  0.522 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.327  8.010 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.172 -1.992  1.815 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.173  1.992 -1.815 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.247  2.843  2.434 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.851  6.097 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.775 -3.053  2.806 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.775  3.053 -2.806 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.716  1.809  1.474 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.857  7.884  7.057 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0059
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0059
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0059
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0059
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.811 -2.021  2.267 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.811  2.020 -2.267 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.259  2.824  1.994 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.882  6.870  6.537 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.211 -1.158  3.202 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.211  1.158 -3.202 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.859  3.687  1.061 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.283  6.006  7.470 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.710  5.238 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.710 -5.238 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.166  5.581 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.976  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.544  2.774 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.544 -2.774 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.753  2.309  1.498 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.895  7.384  7.033 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.491  3.523 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.491 -3.523 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.440  3.360  0.747 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.582  6.333  7.784 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.310  5.781 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.310 -5.781 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.173 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.520 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.293  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.293 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.787 -2.907  1.974 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.787  2.907 -1.974 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.281  1.942  2.292 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.861  7.751  6.239 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.528  3.744 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.528 -3.744 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.372  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.322  8.011 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.173 -1.988  1.814 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.173  1.988 -1.814 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.246  2.852  2.443 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.896  6.842  6.089 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.046  2.797 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.046 -2.797 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.715  1.812  1.479 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.857  7.881  7.052 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0060
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0060
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0060
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0060
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.808 -2.023  2.278 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.808  2.023 -2.278 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.269  2.825  1.988 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.872  6.869  6.544 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.209 -1.161  3.212 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.161 -3.211 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.867  3.690  1.056 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.275  6.003  7.475 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.087  0.713  5.237 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.087 -0.713 -5.237 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.581 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.978  4.113  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.817 -2.545  2.780 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.817  2.545 -2.780 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.736  2.297  1.480 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.878  7.397  7.052 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.492  3.529 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.493 -3.530 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.427  3.353  0.735 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.569  6.340  7.796 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.227  0.305  5.783 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.227 -0.305 -5.783 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.302  5.168 -1.511 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.161  4.525 10.042 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.259  0.292  4.979 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.259 -0.292 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.150 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.192  4.544  9.241 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.908  1.983 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.784  2.908 -1.983 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.296  1.934  2.278 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.846  7.759  6.253 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.268  0.530  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.530 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.801  5.389  0.520 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.341  4.304  8.012 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.177 -1.992  1.826 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.177  1.992 -1.826 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.255  2.856  2.440 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.887  6.837  6.092 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.776 -3.049  2.803 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.776  3.049 -2.803 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.693  1.790  1.452 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.835  7.904  7.079 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0061
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0061
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0061
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0061
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.022  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.022 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.821  1.990 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.873  6.541 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.160  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.160 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.860  3.686  1.058 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.282  6.008  7.473 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.710  5.237 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.710 -5.238 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.580 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.976  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.817 -2.547  2.777 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.817  2.547 -2.777 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.752  2.306  1.494 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.893  7.387  7.037 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.505 -1.494  3.526 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.505  1.493 -3.526 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.439  3.359  0.745 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.581  6.335  7.787 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.227  0.310  5.781 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.227 -0.310 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.173 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.520 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.259  0.293  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.259 -0.293 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.909  1.977 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.909 -1.977 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.282  1.939  2.288 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.859  7.755  6.244 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.528  3.743 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.528 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.371  0.521 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.322  8.011 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.173 -1.990  1.815 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.173  1.990 -1.815 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.247  2.849  2.439 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.895  6.845  6.092 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.776 -3.049  2.802 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.776  3.049 -2.802 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.713  1.809  1.474 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.855  7.885  7.057 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0062
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0062
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0062
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0062
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.023  2.270 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.023 -2.270 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.820  1.989 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.874  6.542 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.160  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.160 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.860  3.685  1.058 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.282  6.009  7.474 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.710  5.237 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.710 -5.237 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.580 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.817 -2.547  2.777 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.817  2.547 -2.778 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.752  2.306  1.494 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.893  7.387  7.038 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.505 -1.494  3.526 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.505  1.494 -3.526 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.439  3.358  0.744 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.581  6.335  7.787 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.227  0.310  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.227 -0.310 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.173 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.520 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.259  0.293  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.259 -0.293 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.910  1.978 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.910 -1.977 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.282  1.938  2.287 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.859  7.755  6.244 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.528  3.742 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.528 -3.742 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.371  0.521 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.323  8.010 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.173 -1.990  1.816 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.173  1.990 -1.816 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.247  2.847  2.438 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.846  6.093 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.776 -3.050  2.802 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.776  3.050 -2.802 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.713  1.808  1.474 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.855  7.885  7.057 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0063
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0063
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0063
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0063
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.023  2.270 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.023 -2.270 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.819  1.988 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.875  6.543 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.160  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.161 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.860  3.684  1.057 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.282  6.009  7.475 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.710  5.237 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.710 -5.237 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.580 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.817 -2.548  2.778 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.817  2.548 -2.778 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.752  2.306  1.493 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.894  7.388  7.038 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.505 -1.494  3.527 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.505  1.494 -3.527 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.439  3.358  0.744 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.581  6.336  7.788 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.227  0.311  5.782 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.227 -0.311 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.174 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.520 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.259  0.293  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.259 -0.293 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.911  1.978 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.911 -1.978 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.282  1.937  2.286 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.859  7.756  6.246 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.528  3.742 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.528 -3.742 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.370  0.521 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.323  8.010 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.173 -1.991  1.816 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.173  1.991 -1.816 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.846  2.436 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.848  6.095 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.776 -3.051  2.803 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.776  3.051 -2.803 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.714  1.808  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.855  7.885  7.058 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0064
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0064
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0064
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0064
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.810 -2.024  2.270 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.810  2.024 -2.270 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.818  1.987 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.876  6.544 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.210 -1.161  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.210  1.161 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.860  3.683  1.056 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.282  6.010  7.475 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.710  5.237 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.710 -5.237 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.580 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.113  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.817 -2.549  2.779 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.817  2.549 -2.779 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.752  2.305  1.493 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.894  7.388  7.039 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.505 -1.495  3.527 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.505  1.495 -3.527 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.439  3.358  0.743 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.581  6.336  7.788 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.227  0.311  5.781 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.227 -0.311 -5.782 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.174 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.520 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.259  0.293  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.259 -0.293 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.151 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.911  1.979 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.911 -1.979 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.282  1.937  2.285 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.859  7.757  6.246 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.528  3.742 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.528 -3.742 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.369  0.521 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.324  8.010 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.173 -1.991  1.816 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.173  1.991 -1.816 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.844  2.435 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.849  6.096 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.775 -3.052  2.805 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.775  3.052 -2.805 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.714  1.808  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.856  7.885  7.058 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0065
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0065
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0065
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0065
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.811 -2.024  2.270 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.811  2.024 -2.270 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.816  1.986 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.877  6.546 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.211 -1.161  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.211  1.161 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.860  3.682  1.055 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.282  6.012  7.477 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.711  5.237 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.711 -5.237 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.580 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.816 -2.550  2.780 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.816  2.550 -2.780 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.753  2.305  1.492 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.895  7.388  7.039 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.505 -1.495  3.527 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.505  1.495 -3.527 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.440  3.357  0.743 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.582  6.336  7.789 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.227  0.312  5.781 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.227 -0.312 -5.781 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.174 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.519 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.259  0.294  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.259 -0.294 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.151 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.913  1.980 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.913 -1.980 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.282  1.936  2.284 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.860  7.758  6.247 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.527  3.742 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.527 -3.742 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.368  0.522 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.325  8.010 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.173 -1.991  1.816 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.173  1.991 -1.816 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.842  2.433 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.852  6.098 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.775 -3.053  2.806 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.775  3.053 -2.806 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.715  1.809  1.474 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.857  7.885  7.058 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0066
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0066
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0066
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0066
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.811 -2.024  2.270 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.811  2.024 -2.270 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.261  2.816  1.986 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.881  6.878  6.546 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.211 -1.160  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.211  1.160 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.860  3.681  1.055 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.282  6.012  7.477 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.711  5.237 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.711 -5.237 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.816 -2.550  2.780 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.816  2.550 -2.780 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.754  2.306  1.493 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.896  7.388  7.038 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.505 -1.495  3.527 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.505  1.495 -3.527 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.440  3.358  0.743 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.582  6.336  7.788 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.314  5.781 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.314 -5.781 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.174 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.519 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.259  0.294  4.978 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.259 -0.294 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.151 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.913  1.980 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.913 -1.980 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.281  1.936  2.285 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.861  7.757  6.247 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.527  3.742 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.527 -3.742 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.368  0.522 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.340  4.326  8.010 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.173 -1.991  1.815 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.173  1.991 -1.815 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.841  2.432 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.852  6.099 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.775 -3.054  2.806 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.775  3.054 -2.806 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.717  1.810  1.475 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.858  7.883  7.056 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0067
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0067
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0067
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0067
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.811 -2.024  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.811  2.024 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.260  2.816  1.986 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.882  6.878  6.545 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.211 -1.160  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.211  1.160 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.859  3.681  1.055 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.282  6.012  7.477 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.711  5.237 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.711 -5.237 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.579 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.816 -2.550  2.780 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.816  2.550 -2.780 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.755  2.307  1.494 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.896  7.387  7.037 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.495  3.526 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.495 -3.526 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.441  3.358  0.744 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.583  6.336  7.788 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.228  0.315  5.780 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.228 -0.315 -5.780 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.174 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.519 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.295  4.977 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.295 -4.978 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.913  1.979 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.785  2.913 -1.979 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.280  1.937  2.286 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.862  7.757  6.246 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.527  3.742 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.527 -3.742 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.367  0.521 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.326  8.010 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.173 -1.990  1.815 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.173  1.990 -1.815 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.841  2.432 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.853  6.099 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.774 -3.055  2.806 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.774  3.055 -2.806 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.718  1.811  1.476 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.859  7.882  7.055 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0068
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0068
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0068
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0068
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.811 -2.023  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.811  2.023 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.260  2.816  1.986 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.882  6.878  6.545 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.212 -1.160  3.202 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.212  1.160 -3.202 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.859  3.681  1.055 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.283  6.013  7.477 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.711  5.237 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.711 -5.237 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.579 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.816 -2.551  2.779 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.816  2.551 -2.779 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.755  2.307  1.495 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.897  7.386  7.036 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.495  3.526 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.495 -3.526 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.441  3.358  0.744 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.583  6.335  7.787 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.229  0.317  5.779 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.229 -0.317 -5.780 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.175 -1.508 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.519 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.295  4.977 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.295 -4.977 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.913  1.979 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.785  2.913 -1.979 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.279  1.937  2.287 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.862  7.756  6.245 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.269  0.527  3.743 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.269 -0.527 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.367  0.521 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.327  8.010 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.172 -1.990  1.814 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.172  1.990 -1.814 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.247  2.840  2.432 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.853  6.099 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.774 -3.055  2.806 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.774  3.055 -2.806 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.718  1.812  1.478 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.860  7.881  7.054 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0069
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0069
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0069
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0069
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.812 -2.022  2.267 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.812  2.022 -2.267 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.259  2.814  1.986 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.883  6.880  6.546 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.213 -1.159  3.200 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.213  1.159 -3.200 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.858  3.680  1.054 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.284  6.014  7.477 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.712  5.237 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.712 -5.237 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.579 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.115  9.499 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.816 -2.553  2.780 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.816  2.553 -2.780 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.308  1.498 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.900  7.385  7.034 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.496  3.525 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.496 -3.526 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.443  3.358  0.746 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.335  7.786 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.231  0.324  5.777 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.231 -0.324 -5.777 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.175 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.518 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.297  4.976 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.297 -4.977 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.913  1.979 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.785  2.914 -1.979 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.937  2.288 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.864  7.756  6.244 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.527  3.744 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.527 -3.744 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.364  0.521 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.329  8.010 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.171 -1.988  1.812 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.171  1.988 -1.812 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.247  2.838  2.430 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.895  6.856  6.101 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.773 -3.059  2.808 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.773  3.059 -2.808 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.722  1.815  1.481 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.863  7.879  7.050 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0070
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0070
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0070
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0070
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.824 -1.990  2.250 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.824  1.991 -2.251 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.269  2.801  1.967 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.873  6.893  6.565 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.245 -1.134  3.180 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.246  1.134 -3.180 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.862  3.666  1.036 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.281  6.027  7.495 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.096  0.767  5.210 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.096 -0.767 -5.210 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.169  5.582 -0.971 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.973  4.112  9.502 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.806 -2.581  2.788 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.806  2.581 -2.789 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.759  2.308  1.520 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.900  7.386  7.012 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.523 -1.507  3.519 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.524  1.508 -3.521 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.447  3.350  0.754 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.589  6.343  7.777 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.281  0.574  5.703 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.280 -0.574 -5.703 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.312  5.174 -1.505 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.169  4.520 10.036 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.280  0.382  4.946 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.279 -0.382 -4.946 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.337  5.152 -0.709 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.195  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.772 -2.914  1.981 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.772  2.915 -1.982 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.284  1.934  2.294 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.858  7.760  6.237 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.282  0.523  3.758 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.283 -0.523 -3.759 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.794  5.391  0.511 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.348  4.302  8.020 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.159 -1.930  1.796 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.159  1.930 -1.798 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.267  2.823  2.391 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.875  6.871  6.141 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.741 -3.126  2.829 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.741  3.128 -2.830 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.728  1.824  1.526 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.869  7.870  7.006 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0071
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0071
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0071
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0071
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.812 -2.022  2.268 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.812  2.022 -2.268 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.259  2.813  1.984 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.882  6.880  6.547 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.213 -1.159  3.201 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.213  1.159 -3.201 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.859  3.679  1.053 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.283  6.014  7.478 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.714  5.235 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.714 -5.235 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.579 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.115  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.815 -2.554  2.781 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.815  2.554 -2.781 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.757  2.307  1.496 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.899  7.386  7.036 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.497  3.527 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.497 -3.527 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.443  3.358  0.744 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.584  6.336  7.787 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.231  0.327  5.776 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.231 -0.327 -5.776 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.175 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.518 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.299  4.976 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.299 -4.976 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.151 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.914  1.980 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.785  2.914 -1.980 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.278  1.936  2.286 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.863  7.758  6.246 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.527  3.743 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.527 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.365  0.521 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.328  8.010 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.171 -1.987  1.812 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.171  1.987 -1.812 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.837  2.429 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.856  6.102 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.772 -3.060  2.810 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.772  3.060 -2.810 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.720  1.813  1.479 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.862  7.880  7.052 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0072
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0072
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0072
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0072
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.813 -2.024  2.267 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.813  2.024 -2.268 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.259  2.810  1.981 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.883  6.884  6.550 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.214 -1.160  3.201 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.160 -3.201 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.858  3.676  1.051 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.284  6.017  7.481 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.714  5.234 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.714 -5.234 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.579 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.115  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.815 -2.557  2.784 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.815  2.557 -2.784 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.759  2.307  1.496 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.901  7.387  7.036 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.499  3.528 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.499 -3.528 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.357  0.744 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.586  6.336  7.787 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.231  0.332  5.775 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.231 -0.332 -5.775 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.177 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.517 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.300  4.975 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.300 -4.975 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.916  1.981 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.785  2.917 -1.981 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.934  2.284 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.760  6.247 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.526  3.742 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.526 -3.743 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.362  0.522 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.332  8.010 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.170 -1.988  1.811 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.170  1.988 -1.811 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.832  2.425 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.861  6.107 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.771 -3.064  2.813 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.771  3.064 -2.813 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.724  1.815  1.481 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.865  7.879  7.050 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0073
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0073
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0073
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0073
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.816 -2.026  2.267 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.816  2.026 -2.268 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.259  2.799  1.971 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.883  6.895  6.561 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.217 -1.162  3.201 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.217  1.162 -3.201 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.668  1.043 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.025  7.488 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.084  0.720  5.229 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.084 -0.720 -5.229 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.579 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.115  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.813 -2.566  2.792 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.813  2.566 -2.793 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.763  2.304  1.493 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.905  7.390  7.039 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.506  3.534 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.506 -3.534 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.448  3.354  0.741 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.589  6.339  7.790 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.358  5.768 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.358 -5.768 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.308  5.180 -1.506 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.166  4.514 10.037 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.309  4.972 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.309 -4.972 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.923  1.986 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.785  2.923 -1.986 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.275  1.926  2.276 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.867  7.768  6.255 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.272  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.272 -0.524 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.355  0.523 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.339  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.166 -1.987  1.808 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.166  1.987 -1.808 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.249  2.818  2.411 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.893  6.875  6.120 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.767 -3.078  2.826 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.767  3.078 -2.826 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.729  1.815  1.481 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.871  7.878  7.050 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0074
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0074
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0074
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0074
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.813 -2.024  2.268 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.813  2.024 -2.268 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.260  2.809  1.980 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.882  6.885  6.551 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.214 -1.160  3.201 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.160 -3.202 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.858  3.676  1.050 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.283  6.017  7.481 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.715  5.233 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.715 -5.233 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.579 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.815 -2.557  2.785 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.815  2.557 -2.785 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.306  1.494 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.900  7.388  7.037 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.500  3.529 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.500 -3.529 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.356  0.743 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.337  7.788 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.231  0.336  5.774 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.231 -0.336 -5.774 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.177 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.517 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.302  4.975 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.302 -4.975 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.917  1.982 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.785  2.917 -1.982 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.278  1.932  2.282 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.864  7.761  6.249 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.526  3.742 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.526 -3.742 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.363  0.522 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.009 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.169 -1.988  1.811 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.169  1.988 -1.811 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.832  2.424 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.893  6.862  6.108 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.771 -3.065  2.815 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.771  3.065 -2.815 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.722  1.813  1.479 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.864  7.881  7.052 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0075
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0075
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0075
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0075
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.814 -2.024  2.268 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.024 -2.268 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.260  2.808  1.979 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.882  6.885  6.552 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.214 -1.161  3.202 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.161 -3.202 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.858  3.676  1.050 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.284  6.018  7.482 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.716  5.233 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.716 -5.233 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.579 -0.967 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.815 -2.558  2.786 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.815  2.558 -2.786 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.305  1.493 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.900  7.388  7.038 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.500  3.530 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.500 -3.530 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.356  0.743 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.586  6.337  7.789 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.231  0.339  5.773 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.231 -0.339 -5.774 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.177 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.517 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.303  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.303 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.240 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.785 -2.917  1.982 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.785  2.917 -1.983 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.278  1.932  2.281 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.864  7.762  6.250 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.271  0.526  3.741 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.526 -3.741 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.802  5.363  0.522 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.009 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.169 -1.988  1.811 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.169  1.988 -1.811 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.831  2.423 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.893  6.862  6.108 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.771 -3.066  2.816 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.771  3.066 -2.816 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.723  1.813  1.478 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.864  7.881  7.053 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0076
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0076
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0076
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0076
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.814 -2.025  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.025 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.259  2.807  1.978 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.883  6.887  6.553 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.215 -1.161  3.202 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.215  1.161 -3.202 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.858  3.675  1.049 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.284  6.019  7.482 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.716  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.716 -5.232 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.580 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.815 -2.559  2.788 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.815  2.559 -2.788 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.759  2.305  1.493 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.901  7.389  7.039 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.502  3.531 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.502 -3.532 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.356  0.742 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.586  6.338  7.789 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.232  0.343  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.232 -0.343 -5.773 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.177 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.918  1.984 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.918 -1.984 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.931  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.271  0.525  3.741 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.525 -3.741 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.523 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.009 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.168 -1.989  1.811 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.168  1.989 -1.811 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.829  2.422 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.864  6.109 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.771 -3.068  2.818 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.771  3.068 -2.819 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.724  1.813  1.478 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.865  7.881  7.054 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0077
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0077
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0077
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0077
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.814 -2.025  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.025 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.259  2.807  1.978 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.883  6.886  6.553 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.215 -1.161  3.202 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.215  1.162 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.858  3.675  1.049 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.284  6.018  7.482 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.716  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.716 -5.232 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.580 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.815 -2.559  2.787 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.815  2.559 -2.788 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.759  2.305  1.493 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.901  7.389  7.039 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.501  3.531 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.501 -3.531 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.356  0.742 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.586  6.337  7.789 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.232  0.342  5.773 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.232 -0.342 -5.773 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.177 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.786 -2.918  1.984 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.786  2.918 -1.984 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.931  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.525  3.741 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.525 -3.741 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.523 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.009 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.168 -1.989  1.811 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.168  1.989 -1.811 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.248  2.829  2.422 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.894  6.864  6.109 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.771 -3.067  2.818 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.771  3.067 -2.818 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.724  1.813  1.478 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.866  7.880  7.054 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0078
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0078
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0078
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0078
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.815 -2.026  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.815  2.026 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.258  2.807  1.979 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.883  6.886  6.552 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.215 -1.162  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.162 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.858  3.675  1.050 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.284  6.018  7.481 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.084  0.715  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.715 -5.233 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.580 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.816 -2.558  2.788 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.816  2.558 -2.788 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.759  2.305  1.493 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.901  7.388  7.039 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.506 -1.501  3.532 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.506  1.501 -3.532 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.357  0.742 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.586  6.337  7.789 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.231  0.341  5.773 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.232 -0.341 -5.773 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.303  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.303 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.787 -2.918  1.984 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.787  2.918 -1.984 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.276  1.931  2.281 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.525  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.525 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.523 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.167 -1.991  1.811 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.167  1.991 -1.812 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.247  2.829  2.424 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.895  6.864  6.108 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.773 -3.066  2.818 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.773  3.066 -2.818 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.724  1.814  1.477 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.866  7.880  7.054 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0079
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0079
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0079
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0079
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.815 -2.026  2.269 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.815  2.026 -2.269 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.258  2.808  1.979 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.883  6.886  6.552 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.215 -1.162  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.162 -3.203 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.858  3.676  1.050 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.284  6.018  7.481 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.084  0.715  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.715 -5.232 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.580 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.498 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.817 -2.558  2.788 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.817  2.558 -2.788 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.759  2.305  1.492 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.901  7.388  7.039 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.507 -1.501  3.532 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.507  1.501 -3.532 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.357  0.742 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.586  6.337  7.789 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.231  0.341  5.773 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.231 -0.341 -5.773 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.260  0.303  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.260 -0.303 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.788 -2.918  1.984 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.788  2.918 -1.984 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.276  1.931  2.281 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.525  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.525 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.523 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.167 -1.991  1.812 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.167  1.991 -1.812 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.247  2.830  2.424 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.895  6.864  6.107 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.774 -3.065  2.818 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.773  3.065 -2.818 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.724  1.814  1.476 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.866  7.880  7.055 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0080
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0080
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0080
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0080
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.815 -2.027  2.270 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.815  2.027 -2.270 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.258  2.808  1.980 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.884  6.886  6.552 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.215 -1.163  3.203 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.215  1.163 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.858  3.676  1.051 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.284  6.018  7.481 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.715  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.715 -5.232 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.580 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.817 -2.558  2.788 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.817  2.558 -2.788 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.759  2.305  1.492 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.901  7.389  7.039 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.507 -1.501  3.532 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.507  1.501 -3.532 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.357  0.742 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.586  6.337  7.789 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.232  0.342  5.773 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.232 -0.342 -5.773 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.303  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.303 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.788 -2.918  1.984 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.788  2.918 -1.984 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.276  1.931  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.525  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.525 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.523 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.167 -1.992  1.812 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.167  1.992 -1.812 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.246  2.830  2.425 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.895  6.864  6.107 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.774 -3.064  2.818 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.774  3.064 -2.818 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.724  1.813  1.476 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.866  7.880  7.056 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0081
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0081
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0081
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0081
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.815 -2.027  2.270 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.815  2.027 -2.270 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.258  2.808  1.980 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.884  6.886  6.551 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.215 -1.163  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.215  1.163 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.858  3.676  1.051 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.284  6.017  7.480 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.716  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.716 -5.232 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.165  5.580 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.558  2.788 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.558 -2.788 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.759  2.304  1.491 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.901  7.389  7.040 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.507 -1.501  3.532 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.507  1.501 -3.532 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.356  0.742 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.586  6.337  7.789 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.232  0.342  5.773 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.232 -0.342 -5.773 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.307  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.335  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.918  1.984 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.918 -1.984 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.276  1.931  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.525  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.525 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.523 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.330  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.167 -1.993  1.813 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.167  1.993 -1.813 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.246  2.830  2.425 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.896  6.863  6.106 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.775 -3.064  2.818 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.775  3.064 -2.818 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.723  1.812  1.475 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.865  7.881  7.056 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0082
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0082
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0082
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0082
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.815 -2.028  2.271 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.815  2.028 -2.271 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.258  2.808  1.980 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.884  6.885  6.551 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.215 -1.163  3.204 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.215  1.163 -3.204 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.676  1.051 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.284  6.017  7.480 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.716  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.716 -5.232 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.818 -2.557  2.787 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.818  2.557 -2.787 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.759  2.304  1.491 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.900  7.390  7.041 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.500  3.532 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.500 -3.532 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.356  0.742 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.586  6.338  7.790 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.232  0.343  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.232 -0.343 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.330  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.167 -1.994  1.814 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.167  1.994 -1.814 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.246  2.831  2.426 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.896  6.862  6.105 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.776 -3.063  2.817 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.776  3.063 -2.817 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.723  1.811  1.474 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.864  7.883  7.058 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0083
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0083
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0083
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0083
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.815 -2.028  2.272 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.815  2.028 -2.272 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.258  2.809  1.981 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.884  6.885  6.550 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.215 -1.163  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.215  1.163 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.677  1.052 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.017  7.480 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.717  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.717 -5.232 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.978  4.114  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.557  2.787 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.557 -2.787 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.303  1.490 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.900  7.391  7.041 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.500  3.531 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.500 -3.531 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.355  0.741 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.586  6.338  7.790 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.232  0.343  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.232 -0.343 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.516 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.330  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.167 -1.995  1.816 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.167  1.995 -1.816 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.245  2.833  2.427 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.896  6.861  6.104 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.062  2.816 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.062 -2.816 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.722  1.809  1.473 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.864  7.884  7.059 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0084
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0084
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0084
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0084
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.815 -2.029  2.272 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.815  2.029 -2.273 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.258  2.809  1.981 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.884  6.884  6.550 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.215 -1.163  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.215  1.163 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.677  1.052 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.017  7.480 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.085  0.717  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.085 -0.717 -5.232 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.978  4.115  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.556  2.786 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.556 -2.786 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.302  1.490 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.900  7.391  7.042 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.499  3.531 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.499 -3.531 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.355  0.741 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.339  7.791 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.343  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.343 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.516 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.168 -1.996  1.817 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.168  1.996 -1.817 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.245  2.834  2.428 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.897  6.860  6.104 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.061  2.815 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.061 -2.815 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.721  1.808  1.472 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.863  7.886  7.059 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0085
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0085
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0085
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0085
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.815 -2.029  2.273 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.815  2.029 -2.273 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.257  2.810  1.982 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.884  6.884  6.550 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.215 -1.164  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.215  1.164 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.677  1.052 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.017  7.480 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.717  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.717 -5.233 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.978  4.115  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.556  2.786 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.556 -2.786 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.302  1.490 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.899  7.392  7.042 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.509 -1.499  3.530 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.499 -3.530 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.354  0.740 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.339  7.791 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.342  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.342 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.516 10.039 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.741 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.168 -1.996  1.818 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.168  1.996 -1.818 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.245  2.834  2.428 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.897  6.859  6.103 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.061  2.814 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.061 -2.815 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.721  1.807  1.471 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.863  7.886  7.060 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0086
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0086
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0086
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0086
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.815 -2.029  2.273 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.029 -2.273 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.257  2.810  1.982 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.885  6.884  6.549 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.215 -1.164  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.215  1.164 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.677  1.052 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.017  7.480 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.717  5.233 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.717 -5.233 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.978  4.115  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.556  2.786 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.556 -2.786 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.302  1.489 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.899  7.392  7.042 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.499  3.530 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.499 -3.530 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.444  3.354  0.740 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.340  7.791 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.342  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.342 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.542  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.741 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.169 -1.997  1.818 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.169  1.997 -1.818 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.244  2.834  2.429 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.897  6.859  6.102 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.061  2.814 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.061 -2.814 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.721  1.807  1.471 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.863  7.887  7.061 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0087
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0087
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0087
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0087
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.814 -2.029  2.273 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.029 -2.273 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.257  2.810  1.982 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.885  6.884  6.549 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.215 -1.164  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.215  1.164 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.677  1.052 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.017  7.480 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.717  5.233 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.717 -5.233 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.556  2.785 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.556 -2.786 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.301  1.489 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.899  7.392  7.043 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.499  3.530 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.499 -3.530 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.443  3.354  0.740 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.340  7.792 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.342  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.342 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.164  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.169 -1.997  1.818 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.169  1.997 -1.819 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.244  2.835  2.429 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.898  6.859  6.102 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.060  2.813 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.060 -2.814 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.721  1.806  1.470 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.862  7.887  7.061 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0088
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0088
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0088
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0088
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.814 -2.029  2.273 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.029 -2.273 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.257  2.810  1.982 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.885  6.884  6.549 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.214 -1.164  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.164 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.677  1.052 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.017  7.479 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.717  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.717 -5.233 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.556  2.785 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.556 -2.785 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.301  1.489 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.899  7.392  7.043 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.499  3.530 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.499 -3.530 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.443  3.354  0.740 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.340  7.792 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.343  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.343 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.169 -1.997  1.819 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.169  1.997 -1.819 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.244  2.835  2.430 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.898  6.859  6.102 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.060  2.813 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.060 -2.813 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.721  1.806  1.470 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.862  7.887  7.062 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0089
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0089
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0089
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0089
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.814 -2.029  2.273 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.029 -2.273 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.257  2.810  1.982 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.885  6.884  6.549 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.214 -1.164  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.164 -3.206 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.677  1.052 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.017  7.479 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.717  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.717 -5.232 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.556  2.785 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.556 -2.785 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.301  1.488 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.899  7.392  7.043 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.499  3.530 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.499 -3.530 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.443  3.354  0.740 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.340  7.792 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.343  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.343 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.169 -1.997  1.819 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.169  1.997 -1.819 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.244  2.835  2.430 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.898  6.859  6.102 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.060  2.813 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.060 -2.813 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.721  1.806  1.469 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.862  7.887  7.062 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0090
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0090
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0090
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0090
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.814 -2.029  2.273 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.029 -2.273 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.257  2.810  1.982 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.885  6.884  6.549 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.214 -1.164  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.164 -3.206 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.677  1.052 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.017  7.479 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.717  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.717 -5.232 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.556  2.785 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.556 -2.785 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.301  1.488 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.899  7.392  7.043 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.499  3.530 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.499 -3.530 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.443  3.354  0.740 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.340  7.792 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.343  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.343 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.169 -1.997  1.819 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.169  1.997 -1.819 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.244  2.835  2.430 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.898  6.859  6.102 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.060  2.813 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.778  3.060 -2.813 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.721  1.806  1.469 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.862  7.887  7.062 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0091
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0091
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0091
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0091
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.814 -2.029  2.273 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.029 -2.273 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.257  2.810  1.982 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.885  6.884  6.549 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.214 -1.164  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.164 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.677  1.052 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.017  7.479 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.717  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.717 -5.232 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.556  2.785 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.556 -2.785 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.301  1.488 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.899  7.392  7.043 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.499  3.530 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.499 -3.530 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.443  3.354  0.740 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.340  7.792 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.343  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.343 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.169 -1.997  1.819 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.169  1.997 -1.819 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.244  2.835  2.430 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.898  6.859  6.101 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.778 -3.059  2.813 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.059 -2.813 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.721  1.806  1.469 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.862  7.887  7.062 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0092
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0092
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0092
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0092
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.814 -2.029  2.273 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.029 -2.273 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.257  2.810  1.982 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.885  6.884  6.549 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.214 -1.164  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.164 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.677  1.052 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.017  7.479 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.717  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.717 -5.232 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.556  2.785 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.556 -2.785 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.301  1.488 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.899  7.392  7.043 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.499  3.530 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.499 -3.530 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.443  3.354  0.740 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.340  7.792 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.343  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.343 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.169 -1.997  1.819 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.169  1.997 -1.819 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.244  2.835  2.430 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.898  6.859  6.101 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.059  2.813 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.060 -2.813 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.721  1.806  1.469 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.862  7.887  7.062 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0093
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0093
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0093
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0093
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.814 -2.029  2.273 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.029 -2.273 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.257  2.810  1.982 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.885  6.884  6.549 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.214 -1.164  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.164 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.677  1.052 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.017  7.479 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.717  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.717 -5.233 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.556  2.785 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.556 -2.785 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.301  1.488 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.899  7.392  7.043 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.499  3.530 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.499 -3.530 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.443  3.354  0.740 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.340  7.792 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.343  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.343 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.169 -1.997  1.819 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.169  1.997 -1.819 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.244  2.835  2.430 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.898  6.859  6.101 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.059  2.813 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.060 -2.813 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.721  1.806  1.469 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.862  7.887  7.062 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0094
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0094
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0094
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0094
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.814 -2.029  2.273 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.029 -2.273 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.257  2.810  1.982 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.885  6.884  6.549 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.214 -1.164  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.164 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.677  1.052 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.017  7.479 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.717  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.717 -5.233 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.556  2.785 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.556 -2.785 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.301  1.488 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.899  7.392  7.043 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.499  3.530 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.499 -3.530 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.443  3.354  0.740 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.340  7.792 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.343  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.343 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.169 -1.997  1.819 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.169  1.997 -1.819 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.244  2.835  2.430 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.898  6.859  6.101 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.059  2.813 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.060 -2.813 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.721  1.806  1.469 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.862  7.887  7.062 0.00   0.00 0 . 1
#
data_CALF20_DFT-D3_GEO_OPT-pos-1_0095
_entry.id CALF20_DFT-D3_GEO_OPT-pos-1_0095
#
_cell.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0095
_cell.length_a 8.914
_cell.length_b 9.694
_cell.length_c 9.484
_cell.angle_alpha 90.00
_cell.angle_beta  115.89
_cell.angle_gamma 90.00
_symmetry.entry_id CALF20_DFT-D3_GEO_OPT-pos-1_0095
_symmetry.space_group_name_H-M .
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
ATOM   1   C C1  . .   . . 0 ? -0.814 -2.029  2.273 0.00   0.00 0 . 1
ATOM   2   C C1  . .   . . 0 ?  0.814  2.029 -2.273 0.00   0.00 0 . 1
ATOM   3   C C1  . .   . . 0 ? -1.257  2.810  1.982 0.00   0.00 0 . 1
ATOM   4   C C1  . .   . . 0 ? -2.885  6.884  6.549 0.00   0.00 0 . 1
ATOM   5   N N1  . .   . . 0 ? -1.214 -1.164  3.205 0.00   0.00 0 . 1
ATOM   6   N N1  . .   . . 0 ?  1.214  1.164 -3.205 0.00   0.00 0 . 1
ATOM   7   N N1  . .   . . 0 ? -0.857  3.677  1.052 0.00   0.00 0 . 1
ATOM   8   N N1  . .   . . 0 ? -3.285  6.017  7.479 0.00   0.00 0 . 1
ATOM   9   O O1  . .   . . 0 ?  1.086  0.717  5.232 0.00   0.00 0 . 1
ATOM   10  O O1  . .   . . 0 ? -1.086 -0.717 -5.233 0.00   0.00 0 . 1
ATOM   11  O O1  . .   . . 0 ? -3.164  5.579 -0.966 0.00   0.00 0 . 1
ATOM   12  O O1  . .   . . 0 ? -0.977  4.114  9.497 0.00   0.00 0 . 1
ATOM   13  C C2  . .   . . 0 ? -2.819 -2.556  2.785 0.00   0.00 0 . 1
ATOM   14  C C2  . .   . . 0 ?  2.819  2.556 -2.785 0.00   0.00 0 . 1
ATOM   15  C C2  . .   . . 0 ?  0.758  2.301  1.488 0.00   0.00 0 . 1
ATOM   16  C C2  . .   . . 0 ? -4.899  7.392  7.043 0.00   0.00 0 . 1
ATOM   17  N N2  . .   . . 0 ? -2.508 -1.499  3.530 0.00   0.00 0 . 1
ATOM   18  N N2  . .   . . 0 ?  2.508  1.499 -3.530 0.00   0.00 0 . 1
ATOM   19  N N2  . .   . . 0 ?  0.443  3.354  0.740 0.00   0.00 0 . 1
ATOM   20  N N2  . .   . . 0 ? -4.585  6.340  7.792 0.00   0.00 0 . 1
ATOM   21  O O2  . .   . . 0 ?  3.233  0.343  5.772 0.00   0.00 0 . 1
ATOM   22  O O2  . .   . . 0 ? -3.233 -0.343 -5.772 0.00   0.00 0 . 1
ATOM   23  O O2  . .   . . 0 ? -5.306  5.178 -1.507 0.00   0.00 0 . 1
ATOM   24  O O2  . .   . . 0 ?  1.165  4.516 10.038 0.00   0.00 0 . 1
ATOM   25  C C3  . .   . . 0 ?  2.261  0.304  4.974 0.00   0.00 0 . 1
ATOM   26  C C3  . .   . . 0 ? -2.261 -0.304 -4.974 0.00   0.00 0 . 1
ATOM   27  C C3  . .   . . 0 ? -4.334  5.152 -0.708 0.00   0.00 0 . 1
ATOM   28  C C3  . .   . . 0 ?  0.193  4.541  9.239 0.00   0.00 0 . 1
ATOM   29  N N3  . .   . . 0 ? -1.789 -2.919  1.985 0.00   0.00 0 . 1
ATOM   30  N N3  . .   . . 0 ?  1.789  2.919 -1.985 0.00   0.00 0 . 1
ATOM   31  N N3  . .   . . 0 ? -0.277  1.930  2.280 0.00   0.00 0 . 1
ATOM   32  N N3  . .   . . 0 ? -3.865  7.763  6.251 0.00   0.00 0 . 1
ATOM   33  Zn Zn1 . .   . . 0 ? -0.270  0.524  3.740 0.00   0.00 0 . 1
ATOM   34  Zn Zn1 . .   . . 0 ?  0.270 -0.524 -3.740 0.00   0.00 0 . 1
ATOM   35  Zn Zn1 . .   . . 0 ? -1.803  5.363  0.524 0.00   0.00 0 . 1
ATOM   36  Zn Zn1 . .   . . 0 ? -2.339  4.331  8.008 0.00   0.00 0 . 1
ATOM   37  H H1  . .   . . 0 ?  0.169 -1.997  1.819 0.00   0.00 0 . 1
ATOM   38  H H1  . .   . . 0 ? -0.169  1.997 -1.819 0.00   0.00 0 . 1
ATOM   39  H H1  . .   . . 0 ? -2.244  2.835  2.430 0.00   0.00 0 . 1
ATOM   40  H H1  . .   . . 0 ? -1.898  6.859  6.101 0.00   0.00 0 . 1
ATOM   41  H H2  . .   . . 0 ? -3.777 -3.059  2.813 0.00   0.00 0 . 1
ATOM   42  H H2  . .   . . 0 ?  3.777  3.060 -2.813 0.00   0.00 0 . 1
ATOM   43  H H2  . .   . . 0 ?  1.721  1.806  1.469 0.00   0.00 0 . 1
ATOM   44  H H2  . .   . . 0 ? -5.862  7.887  7.062 0.00   0.00 0 . 1
