# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul 14 05:35:11 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1cnn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)c1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ZPY  ZPY  'ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate'  ligand  86  48  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZPY
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 ZPY  CAA   C  CH3   0  -0.688   9.8947   1.3725  -0.2040
 ZPY  CAB   C  CH3   0  -0.673   1.4324  -4.0762   2.6752
 ZPY  CAC   C  CH3   0  -0.553  -6.4899  -0.3855   0.3392
 ZPY  CAD   C  CH3   0  -0.800  -6.0650  -0.3680  -2.9859
 ZPY  OAE   O  O     0  -0.468  -1.3936  -4.2970  -0.4555
 ZPY  OAF   O  O     0  -0.453  -2.1092   2.5096  -0.9759
 ZPY  OAG   O  O     0  -0.454   6.1613  -0.3888  -0.7384
 ZPY  OAH   O  OS    0  -0.657  -7.6110  -2.0879  -1.7365
 ZPY  OAI   O  OS    0  -0.647  -5.3002  -2.8090  -2.4058
 ZPY  OAJ   O  OH1   0  -0.647   1.8515   2.3046   1.9557
 ZPY  CAL   C  CR16  0  -0.270  -5.0626   3.6527   2.1083
 ZPY  CAM   C  CR16  0  -0.244  -4.3602   2.6249   2.7221
 ZPY  CAN   C  CR16  0  -0.235  -4.3713   4.7452   1.5996
 ZPY  CAO   C  CR16  0  -0.325  -2.9763   2.6888   2.8192
 ZPY  CAP   C  CR16  0  -0.262  -2.9878   4.7996   1.6923
 ZPY  CAQ   C  CR16  0  -0.398   2.9162  -5.1914  -1.7237
 ZPY  CAR   C  CR16  0  -0.410   3.6205  -3.0066  -0.9652
 ZPY  CAS   C  CR16  0  -0.294   1.9693  -5.2254  -0.7073
 ZPY  CAT   C  CR16  0  -0.292   2.6677  -3.0631   0.0399
 ZPY  CAU   C  CR15  0  -0.029   5.2992   3.1587  -0.2148
 ZPY  CAV   C  CR16  0  -0.318  -1.4948  -0.8063   0.0812
 ZPY  CAW   C  CR16  0  -0.271  -3.4164  -2.2357  -0.1326
 ZPY  CAX   C  CR16  0  -0.284  -3.6587   0.1505  -0.3339
 ZPY  CAY   C  CR15  0   0.102   3.9086   1.4909  -0.5758
 ZPY  CAZ   C  CH2   0  -0.179   8.6796   0.5030  -0.4137
 ZPY  CBA   C  CH2   0  -0.467  -0.7675   3.7906   2.3109
 ZPY  CBB   C  CH2   0  -0.333   1.8357   2.8525  -0.4148
 ZPY  NBC   N  N     0  -0.274   4.0907   3.6753  -0.2133
 ZPY  NBD   N  NH1   0  -0.638  -0.1973  -3.1881   1.1089
 ZPY  NBE   N  NH1   0  -0.667  -0.7398   1.9130   0.7381
 ZPY  OBF   O  O2    0  -0.461   7.5207   1.3502  -0.3602
 ZPY  CBH   C  C     0   0.543  -1.7197   1.6863  -0.1697
 ZPY  CBI   C  C     0   0.543   6.3325   0.7919  -0.5324
 ZPY  CBJ   C  CR6   0   0.512   3.7256  -4.0794  -1.8317
 ZPY  CBK   C  CR6   0   0.008  -2.2708   3.7712   2.2990
 ZPY  CBL   C  CR5   0  -0.320   5.2548   1.7685  -0.4425
 ZPY  CBM   C  CR6   0  -0.019  -2.0520  -2.0799   0.0677
 ZPY  CBN   C  CR6   0  -0.020  -2.2955   0.3092  -0.1230
 ZPY  CBO   C  CR6   0   0.167   1.8360  -4.1713   0.1869
 ZPY  CBP   C  CR6   0   0.318  -4.2235  -1.1182  -0.3113
 ZPY  CBQ   C  CH1   0  -0.180   0.8062  -4.2236   1.2952
 ZPY  CBR   C  CH1   0   0.019   1.3336   3.1859   0.9917
 ZPY  CBS   C  CH1   0  -0.112  -0.1992   3.2341   0.9966
 ZPY  NBT   N  N     0  -0.670  -5.6295  -1.2846  -0.4313
 ZPY  NBU   N  NR5   0  -0.259   3.2639   2.6510  -0.4399
 ZPY  SBV   S  S     0   1.323  -6.2022  -1.7813  -1.9162
 ZPY  HAA   H  HCH3  0   0.236   9.8690   1.8712   0.7649
 ZPY  HAAA  H  HCH3  0   0.239  10.7886   0.7503  -0.2344
 ZPY  HAAB  H  HCH3  0   0.236   9.9876   2.1288  -0.9833
 ZPY  HAB   H  HCH3  0   0.253   2.1767  -4.8550   2.8317
 ZPY  HABA  H  HCH3  0   0.234   1.9308  -3.1125   2.7946
 ZPY  HABB  H  HCH3  0   0.251   0.6752  -4.1683   3.4541
 ZPY  HAC   H  HCH3  0   0.245  -6.6650   0.5800  -0.1415
 ZPY  HACA  H  HCH3  0   0.281  -7.4470  -0.8616   0.5304
 ZPY  HACB  H  HCH3  0   0.273  -6.0096  -0.2073   1.2980
 ZPY  HAD   H  HCH3  0   0.295  -6.6502   0.4579  -2.5865
 ZPY  HADA  H  HCH3  0   0.292  -5.0198  -0.0824  -3.0810
 ZPY  HADB  H  HCH3  0   0.316  -6.4564  -0.6540  -3.9610
 ZPY  HOAJ  H  HOH1  0   0.428   1.6474   1.3960   1.7105
 ZPY  HAL   H  HCR6  0   0.239  -6.1414   3.6064   2.0321
 ZPY  HAM   H  HCR6  0   0.238  -4.8877   1.7718   3.1296
 ZPY  HAN   H  HCR6  0   0.233  -4.9099   5.5565   1.1267
 ZPY  HAO   H  HCR6  0   0.235  -2.4395   1.8835   3.3069
 ZPY  HAP   H  HCR6  0   0.411  -2.4568   5.6510   1.2824
 ZPY  HAR   H  HCR6  0   0.286   4.2783  -2.1524  -1.0655
 ZPY  HAS   H  HCR6  0   0.262   1.3262  -6.0916  -0.6155
 ZPY  HAT   H  HCR6  0   0.243   2.5853  -2.2257   0.7228
 ZPY  HAU   H  HCR5  0   0.272   6.1631   3.7866  -0.0608
 ZPY  HAV   H  HCR6  0   0.243  -0.4241  -0.6888   0.1962
 ZPY  HAW   H  HCR6  0   0.275  -3.8580  -3.2222  -0.1182
 ZPY  HAX   H  HCR6  0   0.279  -4.2788   1.0243  -0.4911
 ZPY  HAY   H  HCR5  0   0.293   3.3943   0.5646  -0.7757
 ZPY  HAZ   H  HCH2  0   0.236   8.7213  -0.0019  -1.3808
 ZPY  HAZA  H  HCH2  0   0.236   8.6088  -0.2625   0.3617
 ZPY  HBA   H  HCH2  0   0.240  -0.3993   4.8108   2.4415
 ZPY  HBAA  H  HCH2  0   0.234  -0.3842   3.2048   3.1503
 ZPY  HBB   H  HCH2  0   0.266   1.3728   1.9372  -0.7873
 ZPY  HBBA  H  HCH2  0   0.289   1.5770   3.6563  -1.1044
 ZPY  HNBD  H  HNH1  0   0.405  -0.1790  -2.3909   1.7249
 ZPY  HNBE  H  HNH1  0   0.393  -0.6960   1.2638   1.5100
 ZPY  HBQ   H  HCH1  0   0.270   0.3029  -5.1922   1.2506
 ZPY  HBR   H  HCH1  0   0.264   1.7032   4.1778   1.2646
 ZPY  HBS   H  HCH1  0   0.314  -0.5189   3.8813   0.1776
 ZPY  CBG   C  C     0   0.537  -1.1916  -3.2952   0.2122
 ZPY  HAQ   H  HCR6  0   0.279   3.0181  -6.0154  -2.4175
 ZPY  FAK   F  F     0  -0.316   4.6478  -4.0360  -2.8079

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 ZPY  CAA  CAZ   single    1.509  0.020  1.509
 ZPY  CAB  CBQ   single    1.523  0.020  1.523
 ZPY  CAC  NBT   single    1.464  0.020  1.464
 ZPY  CAD  SBV   single    1.778  0.020  1.778
 ZPY  OAE  CBG   double    1.221  0.020  1.221
 ZPY  OAF  CBH   double    1.216  0.020  1.216
 ZPY  OAG  CBI   double    1.211  0.020  1.211
 ZPY  OAH  SBV   double    1.453  0.020  1.453
 ZPY  OAI  SBV   double    1.452  0.020  1.452
 ZPY  OAJ  CBR   single    1.405  0.020  1.405
 ZPY  FAK  CBJ   single    1.344  0.020  1.344
 ZPY  CAL  CAM   aromatic  1.388  0.020  1.388
 ZPY  CAL  CAN   aromatic  1.389  0.020  1.389
 ZPY  CAM  CAO   aromatic  1.389  0.020  1.389
 ZPY  CAN  CAP   aromatic  1.388  0.020  1.388
 ZPY  CAO  CBK   aromatic  1.393  0.020  1.393
 ZPY  CAP  CBK   aromatic  1.393  0.020  1.393
 ZPY  CAQ  CAS   aromatic  1.390  0.020  1.390
 ZPY  CAQ  CBJ   aromatic  1.380  0.020  1.380
 ZPY  CAR  CAT   aromatic  1.386  0.020  1.386
 ZPY  CAR  CBJ   aromatic  1.383  0.020  1.383
 ZPY  CAS  CBO   aromatic  1.389  0.020  1.389
 ZPY  CAT  CBO   aromatic  1.393  0.020  1.393
 ZPY  CAU  NBC   aromatic  1.314  0.020  1.314
 ZPY  CAU  CBL   aromatic  1.409  0.020  1.409
 ZPY  CAV  CBM   aromatic  1.390  0.020  1.390
 ZPY  CAV  CBN   aromatic  1.388  0.020  1.388
 ZPY  CAW  CBM   aromatic  1.388  0.020  1.388
 ZPY  CAW  CBP   aromatic  1.390  0.020  1.390
 ZPY  CAX  CBN   aromatic  1.388  0.020  1.388
 ZPY  CAX  CBP   aromatic  1.389  0.020  1.389
 ZPY  CAY  CBL   aromatic  1.381  0.020  1.381
 ZPY  CAY  NBU   aromatic  1.334  0.020  1.334
 ZPY  CAZ  OBF   single    1.437  0.020  1.437
 ZPY  CBA  CBK   single    1.503  0.020  1.503
 ZPY  CBA  CBS   single    1.536  0.020  1.536
 ZPY  CBB  CBR   single    1.530  0.020  1.530
 ZPY  CBB  NBU   single    1.443  0.020  1.443
 ZPY  NBC  NBU   aromatic  1.336  0.020  1.336
 ZPY  NBD  CBG   single    1.343  0.020  1.343
 ZPY  NBD  CBQ   single    1.454  0.020  1.454
 ZPY  NBE  CBH   single    1.355  0.020  1.355
 ZPY  NBE  CBS   single    1.451  0.020  1.451
 ZPY  OBF  CBI   single    1.324  0.020  1.324
 ZPY  CBG  CBM   single    1.496  0.020  1.496
 ZPY  CBH  CBN   single    1.493  0.020  1.493
 ZPY  CBI  CBL   single    1.457  0.020  1.457
 ZPY  CBO  CBQ   single    1.514  0.020  1.514
 ZPY  CBP  NBT   single    1.421  0.020  1.421
 ZPY  CBR  CBS   single    1.534  0.020  1.534
 ZPY  NBT  SBV   single    1.667  0.020  1.667
 ZPY  CAA  HAA   single    0.970  0.020  1.090
 ZPY  CAA  HAAA  single    0.970  0.020  1.090
 ZPY  CAA  HAAB  single    0.970  0.020  1.090
 ZPY  CAB  HAB   single    0.970  0.020  1.090
 ZPY  CAB  HABA  single    0.970  0.020  1.090
 ZPY  CAB  HABB  single    0.970  0.020  1.090
 ZPY  CAC  HAC   single    0.970  0.020  1.090
 ZPY  CAC  HACA  single    0.970  0.020  1.090
 ZPY  CAC  HACB  single    0.970  0.020  1.090
 ZPY  CAD  HAD   single    0.970  0.020  1.090
 ZPY  CAD  HADA  single    0.970  0.020  1.090
 ZPY  CAD  HADB  single    0.970  0.020  1.090
 ZPY  OAJ  HOAJ  single    0.850  0.020  0.980
 ZPY  CAL  HAL   single    0.930  0.020  1.080
 ZPY  CAM  HAM   single    0.930  0.020  1.080
 ZPY  CAN  HAN   single    0.930  0.020  1.080
 ZPY  CAO  HAO   single    0.930  0.020  1.080
 ZPY  CAP  HAP   single    0.930  0.020  1.080
 ZPY  CAQ  HAQ   single    0.930  0.020  1.080
 ZPY  CAR  HAR   single    0.930  0.020  1.080
 ZPY  CAS  HAS   single    0.930  0.020  1.080
 ZPY  CAT  HAT   single    0.930  0.020  1.080
 ZPY  CAU  HAU   single    0.930  0.020  1.080
 ZPY  CAV  HAV   single    0.930  0.020  1.080
 ZPY  CAW  HAW   single    0.930  0.020  1.080
 ZPY  CAX  HAX   single    0.930  0.020  1.080
 ZPY  CAY  HAY   single    0.930  0.020  1.080
 ZPY  CAZ  HAZ   single    0.970  0.020  1.090
 ZPY  CAZ  HAZA  single    0.970  0.020  1.090
 ZPY  CBA  HBA   single    0.970  0.020  1.090
 ZPY  CBA  HBAA  single    0.970  0.020  1.090
 ZPY  CBB  HBB   single    0.970  0.020  1.090
 ZPY  CBB  HBBA  single    0.970  0.020  1.090
 ZPY  NBD  HNBD  single    0.860  0.020  1.020
 ZPY  NBE  HNBE  single    0.890  0.020  1.040
 ZPY  CBQ  HBQ   single    0.970  0.020  1.090
 ZPY  CBR  HBR   single    0.970  0.020  1.090
 ZPY  CBS  HBS   single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 ZPY  HAAB  CAA  HAAA  107.84  3.000
 ZPY  HAAB  CAA  HAA   108.67  3.000
 ZPY  HAAA  CAA  HAA   107.78  3.000
 ZPY  HAAB  CAA  CAZ   111.66  3.000
 ZPY  HAAA  CAA  CAZ   109.13  3.000
 ZPY  HAA   CAA  CAZ   111.61  3.000
 ZPY  HABB  CAB  HABA  108.28  3.000
 ZPY  HABB  CAB  HAB   108.16  3.000
 ZPY  HABA  CAB  HAB   107.68  3.000
 ZPY  HABB  CAB  CBQ   110.72  3.000
 ZPY  HABA  CAB  CBQ   111.87  3.000
 ZPY  HAB   CAB  CBQ   110.01  3.000
 ZPY  HACB  CAC  HACA  107.81  3.000
 ZPY  HACB  CAC  HAC   108.30  3.000
 ZPY  HACA  CAC  HAC   108.88  3.000
 ZPY  HACB  CAC  NBT   107.77  3.000
 ZPY  HACA  CAC  NBT   109.97  3.000
 ZPY  HAC   CAC  NBT   113.92  3.000
 ZPY  HADB  CAD  HADA  109.64  3.000
 ZPY  HADB  CAD  HAD   109.56  3.000
 ZPY  HADA  CAD  HAD   110.47  3.000
 ZPY  HADB  CAD  SBV   107.59  3.000
 ZPY  HADA  CAD  SBV   109.60  3.000
 ZPY  HAD   CAD  SBV   109.94  3.000
 ZPY  HOAJ  OAJ  CBR   109.82  3.000
 ZPY  HAL   CAL  CAN   120.25  3.000
 ZPY  HAL   CAL  CAM   120.26  3.000
 ZPY  CAN   CAL  CAM   119.50  3.000
 ZPY  HAM   CAM  CAO   119.70  3.000
 ZPY  HAM   CAM  CAL   120.22  3.000
 ZPY  CAO   CAM  CAL   120.08  3.000
 ZPY  HAN   CAN  CAP   119.73  3.000
 ZPY  HAN   CAN  CAL   120.11  3.000
 ZPY  CAP   CAN  CAL   120.16  3.000
 ZPY  HAO   CAO  CBK   119.65  3.000
 ZPY  HAO   CAO  CAM   119.40  3.000
 ZPY  CBK   CAO  CAM   120.96  3.000
 ZPY  HAP   CAP  CBK   119.50  3.000
 ZPY  HAP   CAP  CAN   119.60  3.000
 ZPY  CBK   CAP  CAN   120.89  3.000
 ZPY  HAQ   CAQ  CBJ   120.56  3.000
 ZPY  HAQ   CAQ  CAS   120.97  3.000
 ZPY  CBJ   CAQ  CAS   118.47  3.000
 ZPY  HAR   CAR  CBJ   120.52  3.000
 ZPY  HAR   CAR  CAT   121.13  3.000
 ZPY  CBJ   CAR  CAT   118.35  3.000
 ZPY  HAS   CAS  CBO   119.72  3.000
 ZPY  HAS   CAS  CAQ   119.10  3.000
 ZPY  CBO   CAS  CAQ   121.19  3.000
 ZPY  HAT   CAT  CBO   120.18  3.000
 ZPY  HAT   CAT  CAR   118.54  3.000
 ZPY  CBO   CAT  CAR   121.28  3.000
 ZPY  HAU   CAU  CBL   128.48  3.000
 ZPY  HAU   CAU  NBC   120.48  3.000
 ZPY  CBL   CAU  NBC   111.04  3.000
 ZPY  HAV   CAV  CBN   119.90  3.000
 ZPY  HAV   CAV  CBM   119.77  3.000
 ZPY  CBN   CAV  CBM   120.24  3.000
 ZPY  HAW   CAW  CBP   119.88  3.000
 ZPY  HAW   CAW  CBM   120.15  3.000
 ZPY  CBP   CAW  CBM   119.94  3.000
 ZPY  HAX   CAX  CBP   120.44  3.000
 ZPY  HAX   CAX  CBN   119.47  3.000
 ZPY  CBP   CAX  CBN   120.08  3.000
 ZPY  HAY   CAY  NBU   122.37  3.000
 ZPY  HAY   CAY  CBL   130.97  3.000
 ZPY  NBU   CAY  CBL   106.64  3.000
 ZPY  HAZA  CAZ  HAZ   107.90  3.000
 ZPY  HAZA  CAZ  OBF   109.56  3.000
 ZPY  HAZ   CAZ  OBF   109.66  3.000
 ZPY  HAZA  CAZ  CAA   110.95  3.000
 ZPY  HAZ   CAZ  CAA   111.03  3.000
 ZPY  OBF   CAZ  CAA   107.73  3.000
 ZPY  HBAA  CBA  HBA   106.89  3.000
 ZPY  HBAA  CBA  CBS   109.46  3.000
 ZPY  HBA   CBA  CBS   108.42  3.000
 ZPY  HBAA  CBA  CBK   110.47  3.000
 ZPY  HBA   CBA  CBK   110.49  3.000
 ZPY  CBS   CBA  CBK   111.00  3.000
 ZPY  HBBA  CBB  HBB   107.57  3.000
 ZPY  HBBA  CBB  NBU   109.08  3.000
 ZPY  HBB   CBB  NBU   107.26  3.000
 ZPY  HBBA  CBB  CBR   110.06  3.000
 ZPY  HBB   CBB  CBR   110.94  3.000
 ZPY  NBU   CBB  CBR   111.80  3.000
 ZPY  NBU   NBC  CAU   105.52  3.000
 ZPY  HNBD  NBD  CBQ   118.21  3.000
 ZPY  HNBD  NBD  CBG   118.99  3.000
 ZPY  CBQ   NBD  CBG   122.66  3.000
 ZPY  HNBE  NBE  CBS   115.68  3.000
 ZPY  HNBE  NBE  CBH   115.85  3.000
 ZPY  CBS   NBE  CBH   122.77  3.000
 ZPY  CBI   OBF  CAZ   118.06  3.000
 ZPY  CBN   CBH  NBE   114.34  3.000
 ZPY  CBN   CBH  OAF   121.43  3.000
 ZPY  NBE   CBH  OAF   124.22  3.000
 ZPY  CBL   CBI  OBF   111.91  3.000
 ZPY  CBL   CBI  OAG   124.02  3.000
 ZPY  OBF   CBI  OAG   124.07  3.000
 ZPY  CAR   CBJ  CAQ   122.12  3.000
 ZPY  CAR   CBJ  FAK   118.83  3.000
 ZPY  CAQ   CBJ  FAK   119.05  3.000
 ZPY  CBA   CBK  CAP   120.58  3.000
 ZPY  CBA   CBK  CAO   120.90  3.000
 ZPY  CAP   CBK  CAO   118.41  3.000
 ZPY  CBI   CBL  CAY   125.47  3.000
 ZPY  CBI   CBL  CAU   130.37  3.000
 ZPY  CAY   CBL  CAU   104.16  3.000
 ZPY  CBG   CBM  CAW   119.22  3.000
 ZPY  CBG   CBM  CAV   120.85  3.000
 ZPY  CAW   CBM  CAV   119.89  3.000
 ZPY  CBH   CBN  CAX   118.63  3.000
 ZPY  CBH   CBN  CAV   121.55  3.000
 ZPY  CAX   CBN  CAV   119.79  3.000
 ZPY  CBQ   CBO  CAT   120.72  3.000
 ZPY  CBQ   CBO  CAS   120.69  3.000
 ZPY  CAT   CBO  CAS   118.59  3.000
 ZPY  NBT   CBP  CAX   120.53  3.000
 ZPY  NBT   CBP  CAW   119.42  3.000
 ZPY  CAX   CBP  CAW   120.02  3.000
 ZPY  HBQ   CBQ  CBO   108.31  3.000
 ZPY  HBQ   CBQ  NBD   107.95  3.000
 ZPY  CBO   CBQ  NBD   110.55  3.000
 ZPY  HBQ   CBQ  CAB   108.20  3.000
 ZPY  CBO   CBQ  CAB   112.36  3.000
 ZPY  NBD   CBQ  CAB   109.33  3.000
 ZPY  HBR   CBR  CBS   107.98  3.000
 ZPY  HBR   CBR  CBB   108.44  3.000
 ZPY  CBS   CBR  CBB   109.74  3.000
 ZPY  HBR   CBR  OAJ   105.86  3.000
 ZPY  CBS   CBR  OAJ   112.70  3.000
 ZPY  CBB   CBR  OAJ   111.90  3.000
 ZPY  HBS   CBS  CBR   107.99  3.000
 ZPY  HBS   CBS  NBE   107.29  3.000
 ZPY  CBR   CBS  NBE   110.08  3.000
 ZPY  HBS   CBS  CBA   108.59  3.000
 ZPY  CBR   CBS  CBA   112.57  3.000
 ZPY  NBE   CBS  CBA   110.15  3.000
 ZPY  SBV   NBT  CBP   116.75  3.000
 ZPY  SBV   NBT  CAC   116.74  3.000
 ZPY  CBP   NBT  CAC   117.73  3.000
 ZPY  NBC   NBU  CBB   120.18  3.000
 ZPY  NBC   NBU  CAY   112.65  3.000
 ZPY  CBB   NBU  CAY   126.99  3.000
 ZPY  NBT   SBV  OAI   107.32  3.000
 ZPY  NBT   SBV  OAH   106.61  3.000
 ZPY  OAI   SBV  OAH   119.64  3.000
 ZPY  NBT   SBV  CAD   105.82  3.000
 ZPY  OAI   SBV  CAD   108.17  3.000
 ZPY  OAH   SBV  CAD   108.48  3.000
 ZPY  CBM   CBG  NBD   115.18  3.000
 ZPY  CBM   CBG  OAE   121.24  3.000
 ZPY  NBD   CBG  OAE   123.58  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 ZPY  CONST_01  CBK   CAO  CAM  CAL     0.00   0.0  0
 ZPY  CONST_02  CBK   CAP  CAN  CAL     0.00   0.0  0
 ZPY  CONST_03  CAP   CAN  CAL  CAM     0.00   0.0  0
 ZPY  CONST_04  CAP   CBK  CAO  CAM     0.00   0.0  0
 ZPY  CONST_05  CAO   CAM  CAL  CAN     0.00   0.0  0
 ZPY  CONST_06  CAO   CBK  CAP  CAN     0.00   0.0  0
 ZPY  CONST_07  CAT   CBO  CAS  CAQ     0.00   0.0  0
 ZPY  CONST_08  CAT   CAR  CBJ  CAQ     0.00   0.0  0
 ZPY  CONST_09  CAS   CBO  CAT  CAR     0.00   0.0  0
 ZPY  CONST_10  CAS   CAQ  CBJ  CAR     0.00   0.0  0
 ZPY  CONST_11  CAY   NBU  NBC  CAU     0.00   0.0  0
 ZPY  CONST_12  NBU   CAY  CBL  CAU     0.00   0.0  0
 ZPY  CONST_13  CBP   CAW  CBM  CAV     0.00   0.0  0
 ZPY  CONST_14  CBP   CAX  CBN  CAV     0.00   0.0  0
 ZPY  CONST_15  CBN   CAV  CBM  CAW     0.00   0.0  0
 ZPY  CONST_16  CBN   CAX  CBP  CAW     0.00   0.0  0
 ZPY  CONST_17  CBM   CAV  CBN  CAX     0.00   0.0  0
 ZPY  CONST_18  CBM   CAW  CBP  CAX     0.00   0.0  0
 ZPY  CONST_19  NBC   CAU  CBL  CAY     0.00   0.0  0
 ZPY  CONST_20  CBL   CAY  NBU  NBC     0.00   0.0  0
 ZPY  CONST_21  CBO   CAS  CAQ  CBJ     0.00   0.0  0
 ZPY  CONST_22  CBO   CAT  CAR  CBJ     0.00   0.0  0
 ZPY  CONST_23  NBU   NBC  CAU  CBL     0.00   0.0  0
 ZPY  CONST_24  CAS   CAQ  CBJ  FAK   180.00   0.0  0
 ZPY  CONST_25  CAT   CAR  CBJ  FAK   180.00   0.0  0
 ZPY  CONST_26  CBA   CBK  CAO  CAM   180.00   0.0  0
 ZPY  CONST_27  CBA   CBK  CAP  CAN   180.00   0.0  0
 ZPY  CONST_28  CBQ   CBO  CAS  CAQ   180.00   0.0  0
 ZPY  CONST_29  CBQ   CBO  CAT  CAR   180.00   0.0  0
 ZPY  CONST_30  CBB   NBU  NBC  CAU   180.00   0.0  0
 ZPY  CONST_31  CBL   CAY  NBU  CBB   180.00   0.0  0
 ZPY  CONST_32  CBI   CBL  CAU  NBC   180.00   0.0  0
 ZPY  CONST_33  CBN   CAV  CBM  CBG   180.00   0.0  0
 ZPY  CONST_34  CBP   CAW  CBM  CBG   180.00   0.0  0
 ZPY  CONST_35  CBM   CAV  CBN  CBH   180.00   0.0  0
 ZPY  CONST_36  CBP   CAX  CBN  CBH   180.00   0.0  0
 ZPY  CONST_37  NBU   CAY  CBL  CBI   180.00   0.0  0
 ZPY  CONST_38  NBT   CBP  CAW  CBM   180.00   0.0  0
 ZPY  CONST_39  NBT   CBP  CAX  CBN   180.00   0.0  0
 ZPY  CONST_40  HAO   CAO  CAM  CAL   180.00   0.0  0
 ZPY  CONST_41  HAP   CAP  CAN  CAL   180.00   0.0  0
 ZPY  CONST_42  HAN   CAN  CAL  CAM   180.00   0.0  0
 ZPY  CONST_43  HAM   CAM  CAL  CAN   180.00   0.0  0
 ZPY  CONST_44  HAL   CAL  CAM  CAO   180.00   0.0  0
 ZPY  CONST_45  HAR   CAR  CBJ  CAQ   180.00   0.0  0
 ZPY  CONST_46  HAQ   CAQ  CBJ  CAR   180.00   0.0  0
 ZPY  CONST_47  HAT   CAT  CBO  CAS   180.00   0.0  0
 ZPY  CONST_48  HAS   CAS  CBO  CAT   180.00   0.0  0
 ZPY  CONST_49  HAY   CAY  CBL  CAU   180.00   0.0  0
 ZPY  CONST_50  HAW   CAW  CBM  CAV   180.00   0.0  0
 ZPY  CONST_51  HAX   CAX  CBN  CAV   180.00   0.0  0
 ZPY  CONST_52  HAV   CAV  CBM  CAW   180.00   0.0  0
 ZPY  CONST_53  HAU   CAU  CBL  CAY   180.00   0.0  0
 ZPY  CONST_58  CBQ   NBD  CBG  CBM   180.00   0.0  0
 ZPY  CONST_59  CBS   NBE  CBH  CBN   180.00   0.0  0
 ZPY  CONST_60  HNBD  NBD  CBG  CBM     0.00   0.0  0
 ZPY  CONST_62  CBQ   NBD  CBG  OAE     0.00   0.0  0
 ZPY  CONST_63  CBS   NBE  CBH  OAF     0.00   0.0  0
 ZPY  Var_01    CAV   CBM  CBG  OAE  -139.42  30.0  2
 ZPY  Var_02    CAV   CBN  CBH  OAF   139.54  30.0  2
 ZPY  Var_03    CAU   CBL  CBI  OAG  -179.76  30.0  2
 ZPY  Var_04    CBS   CBA  CBK  CAO    92.96  30.0  2
 ZPY  Var_05    CBR   CBB  NBU  CAY   107.12  30.0  1
 ZPY  Var_06    CBP   NBT  SBV  CAD   -73.69  30.0  2
 ZPY  Var_07    CBL   CBI  OBF  CAZ   179.57  30.0  3
 ZPY  Var_08    HAC   CAC  NBT  CBP    83.16  30.0  3
 ZPY  Var_09    HAD   CAD  SBV  OAH    54.73  30.0  3
 ZPY  Var_10    HAA   CAA  CAZ  OBF    60.65  30.0  3
 ZPY  Var_11    HAZ   CAZ  OBF  CBI    58.50  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 ZPY  chir_01  CBQ  CAB  NBD  CBO  negativ
 ZPY  chir_02  CBR  OAJ  CBB  CBS  negativ
 ZPY  chir_03  CBS  NBE  CBA  CBR  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 ZPY  plan-1  CAU   0.020
 ZPY  plan-1  CAY   0.020
 ZPY  plan-1  CBB   0.020
 ZPY  plan-1  NBC   0.020
 ZPY  plan-1  CBI   0.020
 ZPY  plan-1  CBL   0.020
 ZPY  plan-1  NBU   0.020
 ZPY  plan-1  HAU   0.020
 ZPY  plan-1  HAY   0.020
 ZPY  plan-2  OAG   0.020
 ZPY  plan-2  OBF   0.020
 ZPY  plan-2  CBI   0.020
 ZPY  plan-2  CBL   0.020
 ZPY  plan-3  CAL   0.020
 ZPY  plan-3  CAM   0.020
 ZPY  plan-3  CAN   0.020
 ZPY  plan-3  CAO   0.020
 ZPY  plan-3  CAP   0.020
 ZPY  plan-3  CBA   0.020
 ZPY  plan-3  CBK   0.020
 ZPY  plan-3  HAL   0.020
 ZPY  plan-3  HAM   0.020
 ZPY  plan-3  HAN   0.020
 ZPY  plan-3  HAO   0.020
 ZPY  plan-3  HAP   0.020
 ZPY  plan-4  CAQ   0.020
 ZPY  plan-4  CAR   0.020
 ZPY  plan-4  CAS   0.020
 ZPY  plan-4  CAT   0.020
 ZPY  plan-4  CBJ   0.020
 ZPY  plan-4  CBO   0.020
 ZPY  plan-4  CBQ   0.020
 ZPY  plan-4  HAR   0.020
 ZPY  plan-4  HAS   0.020
 ZPY  plan-4  HAT   0.020
 ZPY  plan-4  HAQ   0.020
 ZPY  plan-4  FAK   0.020
 ZPY  plan-5  CAV   0.020
 ZPY  plan-5  CAW   0.020
 ZPY  plan-5  CAX   0.020
 ZPY  plan-5  CBH   0.020
 ZPY  plan-5  CBM   0.020
 ZPY  plan-5  CBN   0.020
 ZPY  plan-5  CBP   0.020
 ZPY  plan-5  NBT   0.020
 ZPY  plan-5  HAV   0.020
 ZPY  plan-5  HAW   0.020
 ZPY  plan-5  HAX   0.020
 ZPY  plan-5  CBG   0.020
 ZPY  plan-6  OAF   0.020
 ZPY  plan-6  NBE   0.020
 ZPY  plan-6  CBH   0.020
 ZPY  plan-6  CBN   0.020
 ZPY  plan-6  CBS   0.020
 ZPY  plan-6  HNBE  0.020
 ZPY  plan-7  OAE   0.020
 ZPY  plan-7  NBD   0.020
 ZPY  plan-7  CBM   0.020
 ZPY  plan-7  CBQ   0.020
 ZPY  plan-7  HNBD  0.020
 ZPY  plan-7  CBG   0.020
 ZPY  plan-8  CAC   0.020
 ZPY  plan-8  CBP   0.020
 ZPY  plan-8  NBT   0.020
 ZPY  plan-8  SBV   0.020

