# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 14:22:34 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn3cccn3)N(C)[S](C)(=O)=O)c4ccc(F)cc4
#
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
 ZPX  ZPX  N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide  ligand  77  43  .  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_ZPX
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
 ZPX  CAA   C  CH3   0  -0.662  -2.6612  -3.9751  -2.5130
 ZPX  CAB   C  CH3   0  -0.553   5.6873  -1.3345  -0.4843
 ZPX  CAC   C  CH3   0  -0.800   4.9875  -1.6078   2.7875
 ZPX  OAD   O  O     0  -0.476   0.3231  -4.3072  -1.5629
 ZPX  OAE   O  O     0  -0.454   1.8435   2.1138   1.0049
 ZPX  OAF   O  OS    0  -0.656   6.3106  -3.4427   1.4478
 ZPX  OAG   O  OS    0  -0.648   3.8576  -3.7837   1.8584
 ZPX  OAH   O  OH1   0  -0.645  -2.4811   2.5986  -1.1635
 ZPX  FAI   F  F     0  -0.314  -6.8717  -1.5179   1.5550
 ZPX  CAJ   C  CR16  0  -0.271   4.3341   4.0009  -2.5846
 ZPX  CAK   C  CR16  0  -0.234   3.5139   3.0692  -3.2054
 ZPX  CAL   C  CR16  0  -0.241   3.7734   4.9594  -1.7493
 ZPX  CAM   C  CR15  0  -0.516  -5.3813   1.9634   1.8098
 ZPX  CAN   C  CR15  0  -0.046  -5.3325   3.3665   1.8381
 ZPX  CAO   C  CR16  0  -0.321   2.1419   3.0981  -2.9921
 ZPX  CAP   C  CR16  0  -0.298   2.4030   4.9790  -1.5344
 ZPX  CAQ   C  CR16  0  -0.392  -5.3843  -3.3222   1.3421
 ZPX  CAR   C  CR16  0  -0.398  -5.2005  -1.3809  -0.0854
 ZPX  CAS   C  CR16  0  -0.300  -4.2861  -3.8820   0.7010
 ZPX  CAT   C  CR16  0  -0.284  -4.1081  -1.9585  -0.7133
 ZPX  CAU   C  CR15  0   0.048  -4.0759   1.5893   1.5915
 ZPX  CAV   C  CR16  0  -0.330   0.6695  -0.8960  -0.4684
 ZPX  CAW   C  CR16  0  -0.273   2.3206  -2.6362  -0.4481
 ZPX  CAX   C  CR16  0  -0.292   2.9380  -0.3798   0.1215
 ZPX  CAY   C  CH2   0  -0.535   0.0941   4.0455  -1.8668
 ZPX  CAZ   C  CH2   0  -0.331  -1.9506   2.8316   1.1997
 ZPX  NBA   N  N     0  -0.291  -4.1017   3.8104   1.6528
 ZPX  NBB   N  NH1   0  -0.671  -1.2872  -2.9584  -0.7200
 ZPX  NBC   N  NH1   0  -0.676   0.2676   1.9433  -0.6213
 ZPX  CBD   C  C     0   0.565  -0.0124  -3.2698  -1.0135
 ZPX  CBE   C  C     0   0.553   1.2751   1.4674   0.1439
 ZPX  CBF   C  CR6   0   0.519  -5.8180  -2.0762   0.9373
 ZPX  CBG   C  CR6   0   0.152   1.5692   4.0499  -2.1527
 ZPX  CBH   C  CR6   0  -0.013   1.0028  -2.2374  -0.6239
 ZPX  CBI   C  CR6   0  -0.014   1.6314   0.0357  -0.1037
 ZPX  CBJ   C  CR6   0   0.079  -3.6361  -3.2131  -0.3295
 ZPX  CBK   C  CR6   0   0.324   3.2846  -1.7114  -0.0653
 ZPX  CBL   C  CH1   0  -0.116  -2.4312  -3.8181  -1.0124
 ZPX  CBM   C  CH1   0   0.029  -1.7173   3.3201  -0.2302
 ZPX  CBN   C  CH1   0  -0.103  -0.2181   3.3072  -0.5600
 ZPX  NBO   N  N     0  -0.668   4.6267  -2.1456   0.1131
 ZPX  NBP   N  NR5   0  -0.255  -3.3531   2.7213   1.5138
 ZPX  SBQ   S  S     0   1.323   4.9692  -2.8970   1.5630
 ZPX  HAA   H  HCH3  0   0.249  -1.8023  -4.4306  -3.0007
 ZPX  HAAA  H  HCH3  0   0.242  -3.5248  -4.6176  -2.6838
 ZPX  HAAB  H  HCH3  0   0.232  -2.8541  -3.0118  -2.9856
 ZPX  HAB   H  HCH3  0   0.244   5.9149  -0.4230   0.0733
 ZPX  HABA  H  HCH3  0   0.280   6.5942  -1.9243  -0.5779
 ZPX  HABB  H  HCH3  0   0.276   5.3659  -1.0541  -1.4843
 ZPX  HAC   H  HCH3  0   0.294   5.7803  -0.8966   2.5672
 ZPX  HACA  H  HCH3  0   0.292   4.0209  -1.1086   2.8046
 ZPX  HACB  H  HCH3  0   0.317   5.1747  -2.0742   3.7535
 ZPX  HAJ   H  HCR6  0   0.252   5.4031   3.9838  -2.7539
 ZPX  HAK   H  HCR6  0   0.251   3.9416   2.3203  -3.8599
 ZPX  HAL   H  HCR6  0   0.252   4.4047   5.6934  -1.2648
 ZPX  HAM   H  HCR5  0   0.258  -6.2352   1.3192   1.9359
 ZPX  HAN   H  HCR5  0   0.260  -6.1434   4.0617   1.9940
 ZPX  HAO   H  HCR6  0   0.246   1.5081   2.3742  -3.4910
 ZPX  HAP   H  HCR6  0   0.245   1.9725   5.7276  -0.8787
 ZPX  HAQ   H  HCR6  0   0.283  -5.8876  -3.8476   2.1430
 ZPX  HAR   H  HCR6  0   0.284  -5.5643  -0.4075  -0.3871
 ZPX  HAS   H  HCR6  0   0.269  -3.9342  -4.8567   1.0150
 ZPX  HAT   H  HCR6  0   0.275  -3.6294  -1.4158  -1.5201
 ZPX  HAU   H  HCR5  0   0.279  -3.6194   0.6159   1.5078
 ZPX  HAV   H  HCR6  0   0.233  -0.3494  -0.5696  -0.6310
 ZPX  HAW   H  HCR6  0   0.276   2.6028  -3.6668  -0.6110
 ZPX  HAX   H  HCR6  0   0.282   3.6827   0.3425   0.4314
 ZPX  HAY   H  HCH2  0   0.264  -0.2772   5.0685  -1.7741
 ZPX  HAYA  H  HCH2  0   0.259  -0.4541   3.5816  -2.6908
 ZPX  HAZ   H  HCH2  0   0.260  -1.5103   1.8455   1.3582
 ZPX  HAZA  H  HCH2  0   0.283  -1.4780   3.5150   1.9057
 ZPX  HNBB  H  HNH1  0   0.404  -1.4473  -2.2262  -0.0477
 ZPX  HNBC  H  HNH1  0   0.403   0.0474   1.4287  -1.4609
 ZPX  HBL   H  HCH1  0   0.268  -2.2496  -4.8085  -0.5831
 ZPX  HBM   H  HCH1  0   0.263  -2.0635   4.3547  -0.2996
 ZPX  HBN   H  HCH1  0   0.279   0.3113   3.8075   0.2528
 ZPX  HOAH  H  HOH1  0   0.429  -2.2829   1.6596  -1.0867

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
 ZPX  CAA  CBL   single    1.526  0.020  1.526
 ZPX  CAB  NBO   single    1.463  0.020  1.463
 ZPX  CAC  SBQ   single    1.778  0.020  1.778
 ZPX  OAD  CBD   double    1.221  0.020  1.221
 ZPX  OAE  CBE   double    1.217  0.020  1.217
 ZPX  OAF  SBQ   double    1.453  0.020  1.453
 ZPX  OAG  SBQ   double    1.452  0.020  1.452
 ZPX  OAH  CBM   single    1.405  0.020  1.405
 ZPX  FAI  CBF   single    1.343  0.020  1.343
 ZPX  CAJ  CAK   aromatic  1.388  0.020  1.388
 ZPX  CAJ  CAL   aromatic  1.390  0.020  1.390
 ZPX  CAK  CAO   aromatic  1.389  0.020  1.389
 ZPX  CAL  CAP   aromatic  1.387  0.020  1.387
 ZPX  CAM  CAN   aromatic  1.404  0.020  1.404
 ZPX  CAM  CAU   aromatic  1.375  0.020  1.375
 ZPX  CAN  NBA   aromatic  1.321  0.020  1.321
 ZPX  CAO  CBG   aromatic  1.392  0.020  1.392
 ZPX  CAP  CBG   aromatic  1.393  0.020  1.393
 ZPX  CAQ  CAS   aromatic  1.389  0.020  1.389
 ZPX  CAQ  CBF   aromatic  1.380  0.020  1.380
 ZPX  CAR  CAT   aromatic  1.386  0.020  1.386
 ZPX  CAR  CBF   aromatic  1.382  0.020  1.382
 ZPX  CAS  CBJ   aromatic  1.390  0.020  1.390
 ZPX  CAT  CBJ   aromatic  1.394  0.020  1.394
 ZPX  CAU  NBP   aromatic  1.345  0.020  1.345
 ZPX  CAV  CBH   aromatic  1.391  0.020  1.391
 ZPX  CAV  CBI   aromatic  1.388  0.020  1.388
 ZPX  CAW  CBH   aromatic  1.388  0.020  1.388
 ZPX  CAW  CBK   aromatic  1.390  0.020  1.390
 ZPX  CAX  CBI   aromatic  1.389  0.020  1.389
 ZPX  CAX  CBK   aromatic  1.389  0.020  1.389
 ZPX  CAY  CBG   single    1.503  0.020  1.503
 ZPX  CAY  CBN   single    1.533  0.020  1.533
 ZPX  CAZ  CBM   single    1.529  0.020  1.529
 ZPX  CAZ  NBP   single    1.441  0.020  1.441
 ZPX  NBA  NBP   aromatic  1.329  0.020  1.329
 ZPX  NBB  CBD   single    1.345  0.020  1.345
 ZPX  NBB  CBL   single    1.461  0.020  1.461
 ZPX  NBC  CBE   single    1.352  0.020  1.352
 ZPX  NBC  CBN   single    1.449  0.020  1.449
 ZPX  CBD  CBH   single    1.499  0.020  1.499
 ZPX  CBE  CBI   single    1.496  0.020  1.496
 ZPX  CBJ  CBL   single    1.511  0.020  1.511
 ZPX  CBK  NBO   single    1.422  0.020  1.422
 ZPX  CBM  CBN   single    1.535  0.020  1.535
 ZPX  NBO  SBQ   single    1.669  0.020  1.669
 ZPX  CAA  HAA   single    0.970  0.020  1.090
 ZPX  CAA  HAAA  single    0.970  0.020  1.090
 ZPX  CAA  HAAB  single    0.970  0.020  1.090
 ZPX  CAB  HAB   single    0.970  0.020  1.090
 ZPX  CAB  HABA  single    0.970  0.020  1.090
 ZPX  CAB  HABB  single    0.970  0.020  1.090
 ZPX  CAC  HAC   single    0.970  0.020  1.090
 ZPX  CAC  HACA  single    0.970  0.020  1.090
 ZPX  CAC  HACB  single    0.970  0.020  1.090
 ZPX  OAH  HOAH  single    0.850  0.020  0.980
 ZPX  CAJ  HAJ   single    0.930  0.020  1.080
 ZPX  CAK  HAK   single    0.930  0.020  1.080
 ZPX  CAL  HAL   single    0.930  0.020  1.080
 ZPX  CAM  HAM   single    0.930  0.020  1.080
 ZPX  CAN  HAN   single    0.930  0.020  1.080
 ZPX  CAO  HAO   single    0.930  0.020  1.080
 ZPX  CAP  HAP   single    0.930  0.020  1.080
 ZPX  CAQ  HAQ   single    0.930  0.020  1.080
 ZPX  CAR  HAR   single    0.930  0.020  1.080
 ZPX  CAS  HAS   single    0.930  0.020  1.080
 ZPX  CAT  HAT   single    0.930  0.020  1.080
 ZPX  CAU  HAU   single    0.930  0.020  1.080
 ZPX  CAV  HAV   single    0.930  0.020  1.080
 ZPX  CAW  HAW   single    0.930  0.020  1.080
 ZPX  CAX  HAX   single    0.930  0.020  1.080
 ZPX  CAY  HAY   single    0.970  0.020  1.090
 ZPX  CAY  HAYA  single    0.970  0.020  1.090
 ZPX  CAZ  HAZ   single    0.970  0.020  1.090
 ZPX  CAZ  HAZA  single    0.970  0.020  1.090
 ZPX  NBB  HNBB  single    0.860  0.020  1.020
 ZPX  NBC  HNBC  single    0.890  0.020  1.040
 ZPX  CBL  HBL   single    0.970  0.020  1.090
 ZPX  CBM  HBM   single    0.970  0.020  1.090
 ZPX  CBN  HBN   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
 ZPX  HAAB  CAA  HAAA  108.22  3.000
 ZPX  HAAB  CAA  HAA   108.38  3.000
 ZPX  HAAA  CAA  HAA   107.97  3.000
 ZPX  HAAB  CAA  CBL   111.23  3.000
 ZPX  HAAA  CAA  CBL   109.52  3.000
 ZPX  HAA   CAA  CBL   111.41  3.000
 ZPX  HABB  CAB  HABA  107.92  3.000
 ZPX  HABB  CAB  HAB   108.41  3.000
 ZPX  HABA  CAB  HAB   108.86  3.000
 ZPX  HABB  CAB  NBO   107.72  3.000
 ZPX  HABA  CAB  NBO   109.85  3.000
 ZPX  HAB   CAB  NBO   113.91  3.000
 ZPX  HACB  CAC  HACA  109.59  3.000
 ZPX  HACB  CAC  HAC   109.53  3.000
 ZPX  HACA  CAC  HAC   110.53  3.000
 ZPX  HACB  CAC  SBQ   107.59  3.000
 ZPX  HACA  CAC  SBQ   109.54  3.000
 ZPX  HAC   CAC  SBQ   110.01  3.000
 ZPX  HOAH  OAH  CBM   109.62  3.000
 ZPX  HAJ   CAJ  CAL   120.22  3.000
 ZPX  HAJ   CAJ  CAK   120.20  3.000
 ZPX  CAL   CAJ  CAK   119.57  3.000
 ZPX  HAK   CAK  CAO   119.84  3.000
 ZPX  HAK   CAK  CAJ   120.08  3.000
 ZPX  CAO   CAK  CAJ   120.07  3.000
 ZPX  HAL   CAL  CAP   119.81  3.000
 ZPX  HAL   CAL  CAJ   120.10  3.000
 ZPX  CAP   CAL  CAJ   120.09  3.000
 ZPX  HAM   CAM  CAU   127.47  3.000
 ZPX  HAM   CAM  CAN   128.52  3.000
 ZPX  CAU   CAM  CAN   104.01  3.000
 ZPX  HAN   CAN  NBA   120.24  3.000
 ZPX  HAN   CAN  CAM   128.34  3.000
 ZPX  NBA   CAN  CAM   111.42  3.000
 ZPX  HAO   CAO  CBG   119.58  3.000
 ZPX  HAO   CAO  CAK   119.54  3.000
 ZPX  CBG   CAO  CAK   120.88  3.000
 ZPX  HAP   CAP  CBG   119.42  3.000
 ZPX  HAP   CAP  CAL   119.71  3.000
 ZPX  CBG   CAP  CAL   120.87  3.000
 ZPX  HAQ   CAQ  CBF   120.62  3.000
 ZPX  HAQ   CAQ  CAS   120.91  3.000
 ZPX  CBF   CAQ  CAS   118.47  3.000
 ZPX  HAR   CAR  CBF   120.57  3.000
 ZPX  HAR   CAR  CAT   120.90  3.000
 ZPX  CBF   CAR  CAT   118.53  3.000
 ZPX  HAS   CAS  CBJ   119.75  3.000
 ZPX  HAS   CAS  CAQ   119.06  3.000
 ZPX  CBJ   CAS  CAQ   121.19  3.000
 ZPX  HAT   CAT  CBJ   120.40  3.000
 ZPX  HAT   CAT  CAR   118.47  3.000
 ZPX  CBJ   CAT  CAR   121.13  3.000
 ZPX  HAU   CAU  NBP   121.85  3.000
 ZPX  HAU   CAU  CAM   131.27  3.000
 ZPX  NBP   CAU  CAM   106.87  3.000
 ZPX  HAV   CAV  CBI   119.31  3.000
 ZPX  HAV   CAV  CBH   119.98  3.000
 ZPX  CBI   CAV  CBH   120.71  3.000
 ZPX  HAW   CAW  CBK   119.67  3.000
 ZPX  HAW   CAW  CBH   120.18  3.000
 ZPX  CBK   CAW  CBH   120.15  3.000
 ZPX  HAX   CAX  CBK   120.44  3.000
 ZPX  HAX   CAX  CBI   119.58  3.000
 ZPX  CBK   CAX  CBI   119.98  3.000
 ZPX  HAYA  CAY  HAY   106.92  3.000
 ZPX  HAYA  CAY  CBN   109.64  3.000
 ZPX  HAY   CAY  CBN   108.03  3.000
 ZPX  HAYA  CAY  CBG   110.49  3.000
 ZPX  HAY   CAY  CBG   110.31  3.000
 ZPX  CBN   CAY  CBG   111.32  3.000
 ZPX  HAZA  CAZ  HAZ   107.30  3.000
 ZPX  HAZA  CAZ  NBP   109.19  3.000
 ZPX  HAZ   CAZ  NBP   106.96  3.000
 ZPX  HAZA  CAZ  CBM   109.83  3.000
 ZPX  HAZ   CAZ  CBM   111.28  3.000
 ZPX  NBP   CAZ  CBM   112.13  3.000
 ZPX  NBP   NBA  CAN   105.31  3.000
 ZPX  HNBB  NBB  CBL   115.93  3.000
 ZPX  HNBB  NBB  CBD   117.70  3.000
 ZPX  CBL   NBB  CBD   124.23  3.000
 ZPX  HNBC  NBC  CBN   116.24  3.000
 ZPX  HNBC  NBC  CBE   117.01  3.000
 ZPX  CBN   NBC  CBE   123.87  3.000
 ZPX  CBH   CBD  NBB   115.19  3.000
 ZPX  CBH   CBD  OAD   121.06  3.000
 ZPX  NBB   CBD  OAD   123.75  3.000
 ZPX  CBI   CBE  NBC   114.88  3.000
 ZPX  CBI   CBE  OAE   120.93  3.000
 ZPX  NBC   CBE  OAE   124.15  3.000
 ZPX  CAR   CBF  CAQ   122.06  3.000
 ZPX  CAR   CBF  FAI   118.79  3.000
 ZPX  CAQ   CBF  FAI   119.14  3.000
 ZPX  CAY   CBG  CAP   120.34  3.000
 ZPX  CAY   CBG  CAO   121.10  3.000
 ZPX  CAP   CBG  CAO   118.51  3.000
 ZPX  CBD   CBH  CAW   118.55  3.000
 ZPX  CBD   CBH  CAV   122.06  3.000
 ZPX  CAW   CBH  CAV   119.37  3.000
 ZPX  CBE   CBI  CAX   118.90  3.000
 ZPX  CBE   CBI  CAV   121.39  3.000
 ZPX  CAX   CBI  CAV   119.57  3.000
 ZPX  CBL   CBJ  CAT   120.37  3.000
 ZPX  CBL   CBJ  CAS   121.02  3.000
 ZPX  CAT   CBJ  CAS   118.60  3.000
 ZPX  NBO   CBK  CAX   120.77  3.000
 ZPX  NBO   CBK  CAW   119.08  3.000
 ZPX  CAX   CBK  CAW   120.14  3.000
 ZPX  HBL   CBL  CBJ   108.50  3.000
 ZPX  HBL   CBL  NBB   108.92  3.000
 ZPX  CBJ   CBL  NBB   107.36  3.000
 ZPX  HBL   CBL  CAA   108.51  3.000
 ZPX  CBJ   CBL  CAA   111.43  3.000
 ZPX  NBB   CBL  CAA   112.05  3.000
 ZPX  HBM   CBM  CBN   107.67  3.000
 ZPX  HBM   CBM  CAZ   108.26  3.000
 ZPX  CBN   CBM  CAZ   110.32  3.000
 ZPX  HBM   CBM  OAH   105.76  3.000
 ZPX  CBN   CBM  OAH   112.57  3.000
 ZPX  CAZ   CBM  OAH   111.97  3.000
 ZPX  HBN   CBN  CBM   108.05  3.000
 ZPX  HBN   CBN  NBC   107.48  3.000
 ZPX  CBM   CBN  NBC   110.14  3.000
 ZPX  HBN   CBN  CAY   108.38  3.000
 ZPX  CBM   CBN  CAY   112.21  3.000
 ZPX  NBC   CBN  CAY   110.42  3.000
 ZPX  SBQ   NBO  CBK   116.12  3.000
 ZPX  SBQ   NBO  CAB   117.12  3.000
 ZPX  CBK   NBO  CAB   117.64  3.000
 ZPX  NBA   NBP  CAZ   120.54  3.000
 ZPX  NBA   NBP  CAU   112.39  3.000
 ZPX  CAZ   NBP  CAU   126.85  3.000
 ZPX  NBO   SBQ  OAG   107.14  3.000
 ZPX  NBO   SBQ  OAF   106.84  3.000
 ZPX  OAG   SBQ  OAF   119.58  3.000
 ZPX  NBO   SBQ  CAC   105.90  3.000
 ZPX  OAG   SBQ  CAC   108.09  3.000
 ZPX  OAF   SBQ  CAC   108.51  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
 ZPX  CONST_01  CBG  CAO  CAK  CAJ    0.00   0.0  0
 ZPX  CONST_02  CBG  CAP  CAL  CAJ    0.00   0.0  0
 ZPX  CONST_03  CAP  CAL  CAJ  CAK    0.00   0.0  0
 ZPX  CONST_04  CAP  CBG  CAO  CAK    0.00   0.0  0
 ZPX  CONST_05  CAO  CAK  CAJ  CAL    0.00   0.0  0
 ZPX  CONST_06  CAO  CBG  CAP  CAL    0.00   0.0  0
 ZPX  CONST_07  NBP  NBA  CAN  CAM    0.00   0.0  0
 ZPX  CONST_08  NBA  NBP  CAU  CAM    0.00   0.0  0
 ZPX  CONST_09  NBP  CAU  CAM  CAN    0.00   0.0  0
 ZPX  CONST_10  CAU  NBP  NBA  CAN    0.00   0.0  0
 ZPX  CONST_11  CAT  CBJ  CAS  CAQ    0.00   0.0  0
 ZPX  CONST_12  CAT  CAR  CBF  CAQ    0.00   0.0  0
 ZPX  CONST_13  CAS  CBJ  CAT  CAR    0.00   0.0  0
 ZPX  CONST_14  CAS  CAQ  CBF  CAR    0.00   0.0  0
 ZPX  CONST_15  NBA  CAN  CAM  CAU    0.00   0.0  0
 ZPX  CONST_16  CBK  CAW  CBH  CAV    0.00   0.0  0
 ZPX  CONST_17  CBK  CAX  CBI  CAV    0.00   0.0  0
 ZPX  CONST_18  CBI  CAV  CBH  CAW    0.00   0.0  0
 ZPX  CONST_19  CBI  CAX  CBK  CAW    0.00   0.0  0
 ZPX  CONST_20  CBH  CAV  CBI  CAX    0.00   0.0  0
 ZPX  CONST_21  CBH  CAW  CBK  CAX    0.00   0.0  0
 ZPX  CONST_22  CBJ  CAS  CAQ  CBF    0.00   0.0  0
 ZPX  CONST_23  CBJ  CAT  CAR  CBF    0.00   0.0  0
 ZPX  CONST_24  CAS  CAQ  CBF  FAI  180.00   0.0  0
 ZPX  CONST_25  CAT  CAR  CBF  FAI  180.00   0.0  0
 ZPX  CONST_26  CAY  CBG  CAO  CAK  180.00   0.0  0
 ZPX  CONST_27  CAY  CBG  CAP  CAL  180.00   0.0  0
 ZPX  CONST_28  CAZ  NBP  CAU  CAM  180.00   0.0  0
 ZPX  CONST_29  CAZ  NBP  NBA  CAN  180.00   0.0  0
 ZPX  CONST_30  CBL  CBJ  CAS  CAQ  180.00   0.0  0
 ZPX  CONST_31  CBL  CBJ  CAT  CAR  180.00   0.0  0
 ZPX  CONST_32  CBI  CAV  CBH  CBD  180.00   0.0  0
 ZPX  CONST_33  CBK  CAW  CBH  CBD  180.00   0.0  0
 ZPX  CONST_34  CBH  CAV  CBI  CBE  180.00   0.0  0
 ZPX  CONST_35  CBK  CAX  CBI  CBE  180.00   0.0  0
 ZPX  CONST_36  NBO  CBK  CAW  CBH  180.00   0.0  0
 ZPX  CONST_37  NBO  CBK  CAX  CBI  180.00   0.0  0
 ZPX  CONST_38  HAO  CAO  CAK  CAJ  180.00   0.0  0
 ZPX  CONST_39  HAP  CAP  CAL  CAJ  180.00   0.0  0
 ZPX  CONST_40  HAL  CAL  CAJ  CAK  180.00   0.0  0
 ZPX  CONST_41  HAK  CAK  CAJ  CAL  180.00   0.0  0
 ZPX  CONST_42  HAU  CAU  CAM  CAN  180.00   0.0  0
 ZPX  CONST_43  HAJ  CAJ  CAK  CAO  180.00   0.0  0
 ZPX  CONST_44  HAR  CAR  CBF  CAQ  180.00   0.0  0
 ZPX  CONST_45  HAQ  CAQ  CBF  CAR  180.00   0.0  0
 ZPX  CONST_46  HAT  CAT  CBJ  CAS  180.00   0.0  0
 ZPX  CONST_47  HAS  CAS  CBJ  CAT  180.00   0.0  0
 ZPX  CONST_48  HAN  CAN  CAM  CAU  180.00   0.0  0
 ZPX  CONST_49  HAW  CAW  CBH  CAV  180.00   0.0  0
 ZPX  CONST_50  HAX  CAX  CBI  CAV  180.00   0.0  0
 ZPX  CONST_51  HAV  CAV  CBH  CAW  180.00   0.0  0
 ZPX  CONST_52  HAM  CAM  CAN  NBA  180.00   0.0  0
 ZPX  CONST_57  CBL  NBB  CBD  CBH  180.00   0.0  0
 ZPX  CONST_58  CBN  NBC  CBE  CBI  180.00   0.0  0
 ZPX  CONST_61  CBL  NBB  CBD  OAD    0.00   0.0  0
 ZPX  CONST_62  CBN  NBC  CBE  OAE    0.00   0.0  0
 ZPX  Var_01    CAV  CBH  CBD  OAD  155.72  30.0  2
 ZPX  Var_02    CAV  CBI  CBE  OAE  144.76  30.0  2
 ZPX  Var_03    CBN  CAY  CBG  CAO   95.81  30.0  1
 ZPX  Var_04    CBM  CAZ  NBP  CAU  103.97  30.0  1
 ZPX  Var_05    CBK  NBO  SBQ  CAC  -73.45  30.0  2
 ZPX  Var_06    HAB  CAB  NBO  CBK   77.00  30.0  3
 ZPX  Var_07    HAC  CAC  SBQ  OAF   51.71  30.0  3

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
 ZPX  chir_01  CBL  CAA  NBB  CBJ  negativ
 ZPX  chir_02  CBM  OAH  CAZ  CBN  negativ
 ZPX  chir_03  CBN  NBC  CAY  CBM  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
 ZPX  plan-1  CAM   0.020
 ZPX  plan-1  CAN   0.020
 ZPX  plan-1  CAU   0.020
 ZPX  plan-1  CAZ   0.020
 ZPX  plan-1  NBA   0.020
 ZPX  plan-1  NBP   0.020
 ZPX  plan-1  HAM   0.020
 ZPX  plan-1  HAN   0.020
 ZPX  plan-1  HAU   0.020
 ZPX  plan-2  CAJ   0.020
 ZPX  plan-2  CAK   0.020
 ZPX  plan-2  CAL   0.020
 ZPX  plan-2  CAO   0.020
 ZPX  plan-2  CAP   0.020
 ZPX  plan-2  CAY   0.020
 ZPX  plan-2  CBG   0.020
 ZPX  plan-2  HAJ   0.020
 ZPX  plan-2  HAK   0.020
 ZPX  plan-2  HAL   0.020
 ZPX  plan-2  HAO   0.020
 ZPX  plan-2  HAP   0.020
 ZPX  plan-3  FAI   0.020
 ZPX  plan-3  CAQ   0.020
 ZPX  plan-3  CAR   0.020
 ZPX  plan-3  CAS   0.020
 ZPX  plan-3  CAT   0.020
 ZPX  plan-3  CBF   0.020
 ZPX  plan-3  CBJ   0.020
 ZPX  plan-3  CBL   0.020
 ZPX  plan-3  HAQ   0.020
 ZPX  plan-3  HAR   0.020
 ZPX  plan-3  HAS   0.020
 ZPX  plan-3  HAT   0.020
 ZPX  plan-4  CAV   0.020
 ZPX  plan-4  CAW   0.020
 ZPX  plan-4  CAX   0.020
 ZPX  plan-4  CBD   0.020
 ZPX  plan-4  CBE   0.020
 ZPX  plan-4  CBH   0.020
 ZPX  plan-4  CBI   0.020
 ZPX  plan-4  CBK   0.020
 ZPX  plan-4  NBO   0.020
 ZPX  plan-4  HAV   0.020
 ZPX  plan-4  HAW   0.020
 ZPX  plan-4  HAX   0.020
 ZPX  plan-5  OAD   0.020
 ZPX  plan-5  NBB   0.020
 ZPX  plan-5  CBD   0.020
 ZPX  plan-5  CBH   0.020
 ZPX  plan-5  CBL   0.020
 ZPX  plan-5  HNBB  0.020
 ZPX  plan-6  OAE   0.020
 ZPX  plan-6  NBC   0.020
 ZPX  plan-6  CBE   0.020
 ZPX  plan-6  CBI   0.020
 ZPX  plan-6  CBN   0.020
 ZPX  plan-6  HNBC  0.020
 ZPX  plan-7  CAB   0.020
 ZPX  plan-7  CBK   0.020
 ZPX  plan-7  NBO   0.020
 ZPX  plan-7  SBQ   0.020

