# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 22:46:24 2020
#   Inital geometry file: a 233 line input string
#   Ligand name: 4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)c7oc(C=O)cc7
#
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
 PZ3  PZ3  '4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate'  ligand  93  54  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PZ3
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
 PZ3  CAA   C  CH3   0  -0.443    2.3402   5.7717   1.9288
 PZ3  CAB   C  CH3   0  -0.536    1.5968  -3.7016   0.4170
 PZ3  OAC   O  O     0  -0.413  -10.1709  -0.0178  -2.2290
 PZ3  OAD   O  O     0  -0.498    6.0129   0.5477  -2.5097
 PZ3  OAE   O  OS    0  -0.639   -2.6112   0.6597   1.9898
 PZ3  OAF   O  OS    0  -0.660   -4.0552   2.1052   0.5595
 PZ3  CAH   C  CR16  0  -0.265   10.6399   1.2930   1.0450
 PZ3  CAI   C  CR16  0  -0.241   10.9901   0.0028   0.6724
 PZ3  CAJ   C  CR16  0  -0.242    9.6320   1.9584   0.3567
 PZ3  CAK   C  CR16  0  -0.301   10.3331  -0.6181  -0.3830
 PZ3  CAL   C  CR16  0  -0.294    8.9781   1.3355  -0.6966
 PZ3  CAM   C  CR16  0  -0.312    1.7638  -0.6098  -2.6548
 PZ3  CAN   C  CR16  0  -0.275    2.1116   0.7215  -0.6984
 PZ3  CAO   C  CR15  0  -0.301   -9.6401  -3.0068  -0.2128
 PZ3  CAP   C  CR16  0  -0.295    3.0595  -1.0982  -2.5610
 PZ3  CAQ   C  CR16  0  -0.291    3.4075   0.2428  -0.5918
 PZ3  CAR   C  CR16  0  -0.333   -0.5521   4.7519  -0.0200
 PZ3  CAS   C  CR16  0  -0.376    0.4028   3.7393   1.9566
 PZ3  CAT   C  CR16  0  -0.319   -5.3073  -3.2352   0.5902
 PZ3  CAU   C  CR16  0  -0.202   -1.5147   3.7697  -0.0650
 PZ3  CAV   C  CR16  0  -0.217   -0.5732   2.7543   1.9095
 PZ3  CAW   C  CR15  0  -0.376   -8.3602  -3.3975   0.2215
 PZ3  CAX   C  CR16  0  -0.340   -3.9402  -3.1115   0.7065
 PZ3  CAY   C  CR15  0  -0.240    0.3861  -1.0741   2.5423
 PZ3  CAZ   C  CR15  0   0.097    2.2614  -1.8134   1.8861
 PZ3  CBA   C  CR16  0  -0.356   -5.3530  -1.2770  -0.7705
 PZ3  CBB   C  CH2   0  -0.400    8.5919  -0.6521  -2.2011
 PZ3  CBC   C  CH2   0  -0.508   -0.1534   0.7830  -1.7823
 PZ3  CBE   C  CH2   0  -0.410   -3.3737   0.0829  -1.3444
 PZ3  CBF   C  CH2   0  -0.351   -1.0756  -1.3590  -0.7996
 PZ3  NBG   N  N     0  -0.443    1.7310  -0.8911   2.6478
 PZ3  NBH   N  NH1   0  -0.640    7.3087  -1.1833  -1.7908
 PZ3  OBI   O  O2    0  -0.457    1.3200   5.7297   0.9457
 PZ3  OBK   O  O     0  -0.432   -8.1562  -1.5318  -0.9642
 PZ3  CBL   C  C     0   0.741    6.1597  -0.5142  -1.9481
 PZ3  CBM   C  CR6   0   0.127    9.3223   0.0395  -1.0767
 PZ3  CBN   C  CR6   0   0.113    1.2706   0.3032  -1.7275
 PZ3  CBO   C  CR5   0   0.248   -9.4722  -1.8584  -0.9360
 PZ3  CBP   C  CR6   0   0.406    0.4205   4.7436   0.9897
 PZ3  CBQ   C  CR6   0   0.345    3.8697  -0.6706  -1.5243
 PZ3  CBR   C  CR6   0  -0.015   -6.0489  -2.3214  -0.1575
 PZ3  CBS   C  CR6   0  -0.239   -1.5215   2.7645   0.9013
 PZ3  CBT   C  CR6   0   0.077   -3.9813  -1.1297  -0.6707
 PZ3  CBU   C  CR5   0   0.248    0.1013  -2.1196   1.7050
 PZ3  CBV   C  CR5   0   0.427   -7.4842  -2.4574  -0.2676
 PZ3  CBW   C  CR6   0   0.374   -3.2332  -2.0644   0.0872
 PZ3  CBX   C  CH1   0  -0.082   -0.9814   0.1552  -0.6566
 PZ3  NBY   N  NT    0  -0.505   -1.8742  -1.9633   0.2376
 PZ3  NBZ   N  N     0  -0.586   -2.3196   0.7428  -0.5920
 PZ3  NCA   N  NR5   0  -0.430    1.3278  -2.5859   1.2951
 PZ3  SCB   S  S     0   1.379   -2.7510   1.5068   0.8119
 PZ3  HAA   H  HCH3  0   0.237    1.9292   5.8931   2.9334
 PZ3  HAAA  H  HCH3  0   0.236    2.9629   4.8748   1.9037
 PZ3  HAAB  H  HCH3  0   0.267    2.9561   6.6355   1.6938
 PZ3  HAB   H  HCH3  0   0.266    1.1135  -4.6064   0.7799
 PZ3  HABA  H  HCH3  0   0.254    1.2539  -3.5027  -0.5972
 PZ3  HABB  H  HCH3  0   0.273    2.6693  -3.8718   0.3861
 PZ3  HAG   H  H     0   0.200  -11.4648  -1.4031  -1.5084
 PZ3  HAI   H  HCR6  0   0.256   11.7753  -0.5224   1.2008
 PZ3  HAJ   H  HCR6  0   0.256    9.3585   2.9672   0.6381
 PZ3  HAK   H  HCR6  0   0.253   10.6114  -1.6256  -0.6699
 PZ3  HAL   H  HCR6  0   0.252    8.1982   1.8644  -1.2309
 PZ3  HAM   H  HCR6  0   0.259    1.1273  -0.9528  -3.4619
 PZ3  HAN   H  HCR6  0   0.245    1.7497   1.4277   0.0403
 PZ3  HAO   H  HCR5  0   0.286  -10.5781  -3.5044  -0.0223
 PZ3  HAP   H  HCR6  0   0.270    3.4308  -1.8121  -3.2854
 PZ3  HAQ   H  HCR6  0   0.271    4.0462   0.5707   0.2185
 PZ3  HAR   H  HCR6  0   0.281   -0.5365   5.5344  -0.7674
 PZ3  HAS   H  HCR6  0   0.295    1.1340   3.6997   2.7515
 PZ3  HAT   H  HCR6  0   0.254   -5.7948  -4.0673   1.0821
 PZ3  HAU   H  HCR6  0   0.288   -2.2496   3.7832  -0.8592
 PZ3  HAV   H  HCR6  0   0.291   -0.5727   1.9812   2.6651
 PZ3  HAW   H  HCR5  0   0.272   -8.1129  -4.2619   0.8155
 PZ3  HAX   H  HCR6  0   0.282   -3.4100  -3.8654   1.2706
 PZ3  HAY   H  HCR5  0   0.257   -0.3233  -0.4580   3.0733
 PZ3  HAZ   H  HCR5  0   0.274    3.3168  -1.9784   1.7280
 PZ3  HBA   H  HCR6  0   0.256   -5.8972  -0.5281  -1.3335
 PZ3  HBB   H  HCH2  0   0.275    9.1893  -1.4813  -2.5801
 PZ3  HBBA  H  HCH2  0   0.272    8.4332   0.0322  -3.0332
 PZ3  HBC   H  HCH2  0   0.269   -0.1920   1.8696  -1.6777
 PZ3  HBCA  H  HCH2  0   0.259   -0.5957   0.5399  -2.7522
 PZ3  HBE   H  HCH2  0   0.292   -2.9524  -0.1676  -2.3197
 PZ3  HBEA  H  HCH2  0   0.294   -4.1629   0.8027  -1.5547
 PZ3  HBF   H  HCH2  0   0.270   -1.4591  -1.6364  -1.7859
 PZ3  HBFA  H  HCH2  0   0.281   -0.0661  -1.7623  -0.7677
 PZ3  HNBH  H  HNH1  0   0.408    7.3030  -2.0342  -1.2501
 PZ3  HBX   H  HCH1  0   0.286   -0.4707   0.3545   0.2888
 PZ3  CBD   C  CH2   0  -0.374   -1.2086  -2.7049   1.3016
 PZ3  CAG   C  C1    0   0.060  -10.4325  -1.0292  -1.6081
 PZ3  OBJ   O  O2    0  -0.524    5.1344  -1.2062  -1.3939
 PZ3  HAH   H  HCR6  0   0.256   11.1514   1.7812   1.8644
 PZ3  HBD   H  HCH2  0   0.250   -1.0810  -3.7616   1.0351
 PZ3  HBDA  H  HCH2  0   0.277   -1.8542  -2.6842   2.1803

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
 PZ3  CAA  OBI   single    1.418  0.020  1.418
 PZ3  CAA  HAA   single    0.970  0.020  1.090
 PZ3  CAA  HAAA  single    0.970  0.020  1.090
 PZ3  CAA  HAAB  single    0.970  0.020  1.090
 PZ3  NCA  CAB   single    1.445  0.020  1.445
 PZ3  CAB  HAB   single    0.970  0.020  1.090
 PZ3  CAB  HABA  single    0.970  0.020  1.090
 PZ3  CAB  HABB  single    0.970  0.020  1.090
 PZ3  OAC  CAG   double    1.215  0.020  1.215
 PZ3  OAD  CBL   double    1.210  0.020  1.210
 PZ3  OAE  SCB   double    1.458  0.020  1.458
 PZ3  SCB  OAF   double    1.457  0.020  1.457
 PZ3  CBO  CAG   single    1.436  0.020  1.436
 PZ3  CAG  HAG   single    0.930  0.020  1.080
 PZ3  CAI  CAH   aromatic  1.388  0.020  1.388
 PZ3  CAH  CAJ   aromatic  1.390  0.020  1.390
 PZ3  CAH  HAH   single    0.930  0.020  1.080
 PZ3  CAI  CAK   aromatic  1.390  0.020  1.390
 PZ3  CAI  HAI   single    0.930  0.020  1.080
 PZ3  CAJ  CAL   aromatic  1.387  0.020  1.387
 PZ3  CAJ  HAJ   single    0.930  0.020  1.080
 PZ3  CAK  CBM   aromatic  1.391  0.020  1.391
 PZ3  CAK  HAK   single    0.930  0.020  1.080
 PZ3  CBM  CAL   aromatic  1.394  0.020  1.394
 PZ3  CAL  HAL   single    0.930  0.020  1.080
 PZ3  CAP  CAM   aromatic  1.388  0.020  1.388
 PZ3  CAM  CBN   aromatic  1.392  0.020  1.392
 PZ3  CAM  HAM   single    0.930  0.020  1.080
 PZ3  CAQ  CAN   aromatic  1.386  0.020  1.386
 PZ3  CAN  CBN   aromatic  1.393  0.020  1.393
 PZ3  CAN  HAN   single    0.930  0.020  1.080
 PZ3  CBO  CAO   aromatic  1.367  0.020  1.367
 PZ3  CAW  CAO   aromatic  1.407  0.020  1.407
 PZ3  CAO  HAO   single    0.930  0.020  1.080
 PZ3  CBQ  CAP   aromatic  1.383  0.020  1.383
 PZ3  CAP  HAP   single    0.930  0.020  1.080
 PZ3  CBQ  CAQ   aromatic  1.385  0.020  1.385
 PZ3  CAQ  HAQ   single    0.930  0.020  1.080
 PZ3  CAU  CAR   aromatic  1.376  0.020  1.376
 PZ3  CAR  CBP   aromatic  1.402  0.020  1.402
 PZ3  CAR  HAR   single    0.930  0.020  1.080
 PZ3  CAV  CAS   aromatic  1.387  0.020  1.387
 PZ3  CAS  CBP   aromatic  1.394  0.020  1.394
 PZ3  CAS  HAS   single    0.930  0.020  1.080
 PZ3  CAX  CAT   aromatic  1.378  0.020  1.378
 PZ3  CBR  CAT   aromatic  1.394  0.020  1.394
 PZ3  CAT  HAT   single    0.930  0.020  1.080
 PZ3  CBS  CAU   aromatic  1.394  0.020  1.394
 PZ3  CAU  HAU   single    0.930  0.020  1.080
 PZ3  CBS  CAV   aromatic  1.384  0.020  1.384
 PZ3  CAV  HAV   single    0.930  0.020  1.080
 PZ3  CBV  CAW   aromatic  1.375  0.020  1.375
 PZ3  CAW  HAW   single    0.930  0.020  1.080
 PZ3  CBW  CAX   aromatic  1.407  0.020  1.407
 PZ3  CAX  HAX   single    0.930  0.020  1.080
 PZ3  NBG  CAY   aromatic  1.361  0.020  1.361
 PZ3  CAY  CBU   aromatic  1.369  0.020  1.369
 PZ3  CAY  HAY   single    0.930  0.020  1.080
 PZ3  NBG  CAZ   aromatic  1.309  0.020  1.309
 PZ3  CAZ  NCA   aromatic  1.348  0.020  1.348
 PZ3  CAZ  HAZ   single    0.930  0.020  1.080
 PZ3  CBT  CBA   aromatic  1.383  0.020  1.383
 PZ3  CBA  CBR   aromatic  1.397  0.020  1.397
 PZ3  CBA  HBA   single    0.930  0.020  1.080
 PZ3  CBM  CBB   single    1.509  0.020  1.509
 PZ3  CBB  NBH   single    1.448  0.020  1.448
 PZ3  CBB  HBB   single    0.970  0.020  1.090
 PZ3  CBB  HBBA  single    0.970  0.020  1.090
 PZ3  CBN  CBC   single    1.504  0.020  1.504
 PZ3  CBC  CBX   single    1.532  0.020  1.532
 PZ3  CBC  HBC   single    0.970  0.020  1.090
 PZ3  CBC  HBCA  single    0.970  0.020  1.090
 PZ3  CBU  CBD   single    1.490  0.020  1.490
 PZ3  NBY  CBD   single    1.458  0.020  1.458
 PZ3  CBD  HBD   single    0.970  0.020  1.090
 PZ3  CBD  HBDA  single    0.970  0.020  1.090
 PZ3  NBZ  CBE   single    1.454  0.020  1.454
 PZ3  CBE  CBT   single    1.514  0.020  1.514
 PZ3  CBE  HBE   single    0.970  0.020  1.090
 PZ3  CBE  HBEA  single    0.970  0.020  1.090
 PZ3  CBF  CBX   single    1.524  0.020  1.524
 PZ3  CBF  NBY   single    1.442  0.020  1.442
 PZ3  CBF  HBF   single    0.970  0.020  1.090
 PZ3  CBF  HBFA  single    0.970  0.020  1.090
 PZ3  NBH  CBL   single    1.339  0.020  1.339
 PZ3  NBH  HNBH  single    0.860  0.020  1.020
 PZ3  CBP  OBI   single    1.335  0.020  1.335
 PZ3  CBL  OBJ   single    1.355  0.020  1.355
 PZ3  OBJ  CBQ   single    1.380  0.020  1.380
 PZ3  OBK  CBV   aromatic  1.339  0.020  1.339
 PZ3  OBK  CBO   aromatic  1.356  0.020  1.356
 PZ3  CBR  CBV   single    1.446  0.020  1.446
 PZ3  SCB  CBS   single    1.761  0.020  1.761
 PZ3  CBT  CBW   aromatic  1.417  0.020  1.417
 PZ3  NCA  CBU   aromatic  1.375  0.020  1.375
 PZ3  NBY  CBW   single    1.371  0.020  1.371
 PZ3  CBX  NBZ   single    1.463  0.020  1.463
 PZ3  CBX  HBX   single    0.970  0.020  1.090
 PZ3  NBZ  SCB   single    1.655  0.020  1.655

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
 PZ3  HAAB  CAA  HAAA  108.95  3.000
 PZ3  HAAB  CAA  HAA   108.90  3.000
 PZ3  HAAA  CAA  HAA   109.08  3.000
 PZ3  HAAB  CAA  OBI   106.35  3.000
 PZ3  HAAA  CAA  OBI   111.72  3.000
 PZ3  HAA   CAA  OBI   111.74  3.000
 PZ3  HABB  CAB  HABA  108.24  3.000
 PZ3  HABB  CAB  HAB   108.52  3.000
 PZ3  HABA  CAB  HAB   108.82  3.000
 PZ3  HABB  CAB  NCA   108.79  3.000
 PZ3  HABA  CAB  NCA   111.49  3.000
 PZ3  HAB   CAB  NCA   110.89  3.000
 PZ3  HAH   CAH  CAJ   120.10  3.000
 PZ3  HAH   CAH  CAI   120.22  3.000
 PZ3  CAJ   CAH  CAI   119.67  3.000
 PZ3  HAI   CAI  CAK   119.80  3.000
 PZ3  HAI   CAI  CAH   120.20  3.000
 PZ3  CAK   CAI  CAH   120.00  3.000
 PZ3  HAJ   CAJ  CAL   119.78  3.000
 PZ3  HAJ   CAJ  CAH   120.04  3.000
 PZ3  CAL   CAJ  CAH   120.18  3.000
 PZ3  HAK   CAK  CBM   119.60  3.000
 PZ3  HAK   CAK  CAI   119.66  3.000
 PZ3  CBM   CAK  CAI   120.73  3.000
 PZ3  HAL   CAL  CBM   119.82  3.000
 PZ3  HAL   CAL  CAJ   119.64  3.000
 PZ3  CBM   CAL  CAJ   120.54  3.000
 PZ3  HAM   CAM  CBN   119.73  3.000
 PZ3  HAM   CAM  CAP   119.16  3.000
 PZ3  CBN   CAM  CAP   121.11  3.000
 PZ3  HAN   CAN  CBN   119.82  3.000
 PZ3  HAN   CAN  CAQ   119.00  3.000
 PZ3  CBN   CAN  CAQ   121.17  3.000
 PZ3  HAO   CAO  CBO   125.99  3.000
 PZ3  HAO   CAO  CAW   127.47  3.000
 PZ3  CBO   CAO  CAW   106.54  3.000
 PZ3  HAP   CAP  CBQ   120.29  3.000
 PZ3  HAP   CAP  CAM   120.46  3.000
 PZ3  CBQ   CAP  CAM   119.25  3.000
 PZ3  HAQ   CAQ  CBQ   120.46  3.000
 PZ3  HAQ   CAQ  CAN   120.31  3.000
 PZ3  CBQ   CAQ  CAN   119.22  3.000
 PZ3  HAR   CAR  CBP   119.45  3.000
 PZ3  HAR   CAR  CAU   120.24  3.000
 PZ3  CBP   CAR  CAU   120.31  3.000
 PZ3  HAS   CAS  CBP   121.86  3.000
 PZ3  HAS   CAS  CAV   118.36  3.000
 PZ3  CBP   CAS  CAV   119.79  3.000
 PZ3  HAT   CAT  CBR   120.53  3.000
 PZ3  HAT   CAT  CAX   118.52  3.000
 PZ3  CBR   CAT  CAX   120.94  3.000
 PZ3  HAU   CAU  CBS   120.95  3.000
 PZ3  HAU   CAU  CAR   119.36  3.000
 PZ3  CBS   CAU  CAR   119.69  3.000
 PZ3  HAV   CAV  CBS   120.98  3.000
 PZ3  HAV   CAV  CAS   118.92  3.000
 PZ3  CBS   CAV  CAS   120.09  3.000
 PZ3  HAW   CAW  CBV   126.76  3.000
 PZ3  HAW   CAW  CAO   126.99  3.000
 PZ3  CBV   CAW  CAO   106.25  3.000
 PZ3  HAX   CAX  CBW   120.16  3.000
 PZ3  HAX   CAX  CAT   117.93  3.000
 PZ3  CBW   CAX  CAT   121.89  3.000
 PZ3  HAY   CAY  CBU   126.87  3.000
 PZ3  HAY   CAY  NBG   122.31  3.000
 PZ3  CBU   CAY  NBG   110.82  3.000
 PZ3  HAZ   CAZ  NCA   121.68  3.000
 PZ3  HAZ   CAZ  NBG   126.10  3.000
 PZ3  NCA   CAZ  NBG   112.23  3.000
 PZ3  HBA   CBA  CBT   117.51  3.000
 PZ3  HBA   CBA  CBR   119.65  3.000
 PZ3  CBT   CBA  CBR   122.82  3.000
 PZ3  HBBA  CBB  HBB   106.99  3.000
 PZ3  HBBA  CBB  CBM   110.61  3.000
 PZ3  HBB   CBB  CBM   110.03  3.000
 PZ3  HBBA  CBB  NBH   108.54  3.000
 PZ3  HBB   CBB  NBH   107.77  3.000
 PZ3  CBM   CBB  NBH   112.70  3.000
 PZ3  HBCA  CBC  HBC   106.97  3.000
 PZ3  HBCA  CBC  CBX   110.00  3.000
 PZ3  HBC   CBC  CBX   108.56  3.000
 PZ3  HBCA  CBC  CBN   110.15  3.000
 PZ3  HBC   CBC  CBN   110.33  3.000
 PZ3  CBX   CBC  CBN   110.75  3.000
 PZ3  HBEA  CBE  HBE   105.01  3.000
 PZ3  HBEA  CBE  NBZ   109.00  3.000
 PZ3  HBE   CBE  NBZ   106.67  3.000
 PZ3  HBEA  CBE  CBT   108.93  3.000
 PZ3  HBE   CBE  CBT   111.63  3.000
 PZ3  NBZ   CBE  CBT   115.09  3.000
 PZ3  HBFA  CBF  HBF   104.94  3.000
 PZ3  HBFA  CBF  NBY   109.73  3.000
 PZ3  HBF   CBF  NBY   110.37  3.000
 PZ3  HBFA  CBF  CBX   107.96  3.000
 PZ3  HBF   CBF  CBX   110.99  3.000
 PZ3  NBY   CBF  CBX   112.53  3.000
 PZ3  CAZ   NBG  CAY   105.11  3.000
 PZ3  HNBH  NBH  CBL   118.69  3.000
 PZ3  HNBH  NBH  CBB   117.81  3.000
 PZ3  CBL   NBH  CBB   122.94  3.000
 PZ3  CBP   OBI  CAA   118.93  3.000
 PZ3  CBV   OBK  CBO   108.03  3.000
 PZ3  OBJ   CBL  NBH   110.24  3.000
 PZ3  OBJ   CBL  OAD   123.09  3.000
 PZ3  NBH   CBL  OAD   126.67  3.000
 PZ3  CBB   CBM  CAL   120.66  3.000
 PZ3  CBB   CBM  CAK   120.45  3.000
 PZ3  CAL   CBM  CAK   118.88  3.000
 PZ3  CBC   CBN  CAN   120.18  3.000
 PZ3  CBC   CBN  CAM   121.38  3.000
 PZ3  CAN   CBN  CAM   118.38  3.000
 PZ3  OBK   CBO  CAO   109.42  3.000
 PZ3  OBK   CBO  CAG   120.01  3.000
 PZ3  CAO   CBO  CAG   130.57  3.000
 PZ3  OBI   CBP  CAS   124.29  3.000
 PZ3  OBI   CBP  CAR   116.05  3.000
 PZ3  CAS   CBP  CAR   119.66  3.000
 PZ3  OBJ   CBQ  CAQ   119.89  3.000
 PZ3  OBJ   CBQ  CAP   119.19  3.000
 PZ3  CAQ   CBQ  CAP   120.87  3.000
 PZ3  CBV   CBR  CBA   122.10  3.000
 PZ3  CBV   CBR  CAT   120.47  3.000
 PZ3  CBA   CBR  CAT   117.42  3.000
 PZ3  SCB   CBS  CAV   120.66  3.000
 PZ3  SCB   CBS  CAU   118.89  3.000
 PZ3  CAV   CBS  CAU   120.45  3.000
 PZ3  CBW   CBT  CBE   123.66  3.000
 PZ3  CBW   CBT  CBA   119.47  3.000
 PZ3  CBE   CBT  CBA   116.81  3.000
 PZ3  NCA   CBU  CBD   124.77  3.000
 PZ3  NCA   CBU  CAY   104.82  3.000
 PZ3  CBD   CBU  CAY   130.40  3.000
 PZ3  CBR   CBV  OBK   118.21  3.000
 PZ3  CBR   CBV  CAW   132.04  3.000
 PZ3  OBK   CBV  CAW   109.75  3.000
 PZ3  NBY   CBW  CBT   122.24  3.000
 PZ3  NBY   CBW  CAX   120.30  3.000
 PZ3  CBT   CBW  CAX   117.45  3.000
 PZ3  HBX   CBX  NBZ   108.42  3.000
 PZ3  HBX   CBX  CBF   106.93  3.000
 PZ3  NBZ   CBX  CBF   110.29  3.000
 PZ3  HBX   CBX  CBC   107.96  3.000
 PZ3  NBZ   CBX  CBC   111.24  3.000
 PZ3  CBF   CBX  CBC   111.82  3.000
 PZ3  CBW   NBY  CBF   120.07  3.000
 PZ3  CBW   NBY  CBD   119.68  3.000
 PZ3  CBF   NBY  CBD   119.04  3.000
 PZ3  SCB   NBZ  CBX   117.47  3.000
 PZ3  SCB   NBZ  CBE   117.35  3.000
 PZ3  CBX   NBZ  CBE   117.27  3.000
 PZ3  CBU   NCA  CAZ   107.03  3.000
 PZ3  CBU   NCA  CAB   127.53  3.000
 PZ3  CAZ   NCA  CAB   125.44  3.000
 PZ3  NBZ   SCB  CBS   100.99  3.000
 PZ3  NBZ   SCB  OAF   106.02  3.000
 PZ3  CBS   SCB  OAF   109.90  3.000
 PZ3  NBZ   SCB  OAE   113.08  3.000
 PZ3  CBS   SCB  OAE   107.88  3.000
 PZ3  OAF   SCB  OAE   117.68  3.000
 PZ3  HBDA  CBD  HBD   106.43  3.000
 PZ3  HBDA  CBD  NBY   107.95  3.000
 PZ3  HBD   CBD  NBY   111.46  3.000
 PZ3  HBDA  CBD  CBU   107.15  3.000
 PZ3  HBD   CBD  CBU   109.98  3.000
 PZ3  NBY   CBD  CBU   113.52  3.000
 PZ3  HAG   CAG  CBO   112.84  3.000
 PZ3  HAG   CAG  OAC   122.01  3.000
 PZ3  CBO   CAG  OAC   125.15  3.000
 PZ3  CBQ   OBJ  CBL   117.17  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
 PZ3  CONST_01  CBM  CAK  CAI  CAH     0.00   0.0  0
 PZ3  CONST_02  CBM  CAL  CAJ  CAH     0.00   0.0  0
 PZ3  CONST_03  CAL  CAJ  CAH  CAI     0.00   0.0  0
 PZ3  CONST_04  CAL  CBM  CAK  CAI     0.00   0.0  0
 PZ3  CONST_05  CAK  CAI  CAH  CAJ     0.00   0.0  0
 PZ3  CONST_06  CAK  CBM  CAL  CAJ     0.00   0.0  0
 PZ3  CONST_07  CAQ  CBQ  CAP  CAM     0.00   0.0  0
 PZ3  CONST_08  CAQ  CAN  CBN  CAM     0.00   0.0  0
 PZ3  CONST_09  CAP  CBQ  CAQ  CAN     0.00   0.0  0
 PZ3  CONST_10  CAP  CAM  CBN  CAN     0.00   0.0  0
 PZ3  CONST_11  CBV  OBK  CBO  CAO     0.00   0.0  0
 PZ3  CONST_12  OBK  CBV  CAW  CAO     0.00   0.0  0
 PZ3  CONST_13  CBR  CBV  CAW  CAO   180.00   0.0  0
 PZ3  CONST_14  CAV  CBS  CAU  CAR     0.00   0.0  0
 PZ3  CONST_15  CAV  CAS  CBP  CAR     0.00   0.0  0
 PZ3  CONST_16  CAU  CBS  CAV  CAS     0.00   0.0  0
 PZ3  CONST_17  CAU  CAR  CBP  CAS     0.00   0.0  0
 PZ3  CONST_18  CBT  CBA  CBR  CAT     0.00   0.0  0
 PZ3  CONST_19  CAW  CBV  CBR  CAT     0.00   0.0  0
 PZ3  CONST_20  OBK  CBV  CBR  CAT   180.00   0.0  0
 PZ3  CONST_21  OBK  CBO  CAO  CAW     0.00   0.0  0
 PZ3  CONST_22  CBO  OBK  CBV  CAW     0.00   0.0  0
 PZ3  CONST_23  CBA  CBR  CBV  CAW   180.00   0.0  0
 PZ3  CONST_24  CBA  CBR  CAT  CAX     0.00   0.0  0
 PZ3  CONST_25  CBV  CBR  CAT  CAX   180.00   0.0  0
 PZ3  CONST_26  NCA  CAZ  NBG  CAY     0.00   0.0  0
 PZ3  CONST_27  CAZ  NCA  CBU  CAY     0.00   0.0  0
 PZ3  CONST_28  CBU  CAY  NBG  CAZ     0.00   0.0  0
 PZ3  CONST_29  OBK  CBV  CBR  CBA     0.00   0.0  0
 PZ3  CONST_30  NCA  CBU  CAY  NBG     0.00   0.0  0
 PZ3  CONST_31  CBU  NCA  CAZ  NBG     0.00   0.0  0
 PZ3  CONST_32  CBQ  CAP  CAM  CBN     0.00   0.0  0
 PZ3  CONST_33  CBQ  CAQ  CAN  CBN     0.00   0.0  0
 PZ3  CONST_34  CBV  CAW  CAO  CBO     0.00   0.0  0
 PZ3  CONST_35  CBR  CBV  OBK  CBO   180.00   0.0  0
 PZ3  CONST_36  CBS  CAU  CAR  CBP     0.00   0.0  0
 PZ3  CONST_37  CBS  CAV  CAS  CBP     0.00   0.0  0
 PZ3  CONST_38  CBW  CAX  CAT  CBR     0.00   0.0  0
 PZ3  CONST_39  CBV  CBR  CBA  CBT   180.00   0.0  0
 PZ3  CONST_40  NBG  CAZ  NCA  CAB   180.00   0.0  0
 PZ3  CONST_41  CAY  CBU  NCA  CAB   180.00   0.0  0
 PZ3  CONST_42  CAW  CAO  CBO  CAG   180.00   0.0  0
 PZ3  CONST_43  CBV  OBK  CBO  CAG   180.00   0.0  0
 PZ3  CONST_44  CBB  CBM  CAK  CAI   180.00   0.0  0
 PZ3  CONST_45  CBB  CBM  CAL  CAJ   180.00   0.0  0
 PZ3  CONST_46  OBJ  CBQ  CAP  CAM   180.00   0.0  0
 PZ3  CONST_47  OBJ  CBQ  CAQ  CAN   180.00   0.0  0
 PZ3  CONST_48  CBC  CBN  CAM  CAP   180.00   0.0  0
 PZ3  CONST_49  CBC  CBN  CAN  CAQ   180.00   0.0  0
 PZ3  CONST_50  SCB  CBS  CAU  CAR   180.00   0.0  0
 PZ3  CONST_51  SCB  CBS  CAV  CAS   180.00   0.0  0
 PZ3  CONST_52  OBI  CBP  CAR  CAU   180.00   0.0  0
 PZ3  CONST_53  OBI  CBP  CAS  CAV   180.00   0.0  0
 PZ3  CONST_54  CBD  CBU  NCA  CAZ   180.00   0.0  0
 PZ3  CONST_55  NBG  CAY  CBU  CBD   180.00   0.0  0
 PZ3  CONST_56  HAK  CAK  CAI  CAH   180.00   0.0  0
 PZ3  CONST_57  HAL  CAL  CAJ  CAH   180.00   0.0  0
 PZ3  CONST_58  HAJ  CAJ  CAH  CAI   180.00   0.0  0
 PZ3  CONST_59  HAI  CAI  CAH  CAJ   180.00   0.0  0
 PZ3  CONST_60  HAH  CAH  CAI  CAK   180.00   0.0  0
 PZ3  CONST_61  HAN  CAN  CBN  CAM   180.00   0.0  0
 PZ3  CONST_62  HAM  CAM  CBN  CAN   180.00   0.0  0
 PZ3  CONST_63  HAQ  CAQ  CBQ  CAP   180.00   0.0  0
 PZ3  CONST_64  HAP  CAP  CBQ  CAQ   180.00   0.0  0
 PZ3  CONST_65  HAS  CAS  CBP  CAR   180.00   0.0  0
 PZ3  CONST_66  HAR  CAR  CBP  CAS   180.00   0.0  0
 PZ3  CONST_67  HBA  CBA  CBR  CAT   180.00   0.0  0
 PZ3  CONST_68  HAV  CAV  CBS  CAU   180.00   0.0  0
 PZ3  CONST_69  HAU  CAU  CBS  CAV   180.00   0.0  0
 PZ3  CONST_70  HAZ  CAZ  NBG  CAY   180.00   0.0  0
 PZ3  CONST_71  HAY  CAY  NBG  CAZ   180.00   0.0  0
 PZ3  CONST_72  HAT  CAT  CBR  CBA   180.00   0.0  0
 PZ3  CONST_73  HAW  CAW  CBV  OBK   180.00   0.0  0
 PZ3  CONST_74  HAO  CAO  CBO  OBK   180.00   0.0  0
 PZ3  CONST_75  HAX  CAX  CAT  CBR   180.00   0.0  0
 PZ3  Var_01    CBX  CBC  CBN  CAM   106.58  30.0  2
 PZ3  Var_02    NBZ  SCB  CBS  CAU    66.09  30.0  3
 PZ3  Var_03    NBY  CBD  CBU  CAY    81.29  30.0  2
 PZ3  Var_04    CAR  CBP  OBI  CAA  -179.31  30.0  2
 PZ3  Var_05    CAO  CBO  CAG  OAC   179.98  30.0  2
 PZ3  Var_06    NBH  CBB  CBM  CAK    99.67  30.0  2
 PZ3  Var_07    HAB  CAB  NCA  CAZ   124.49  30.0  2
 PZ3  Var_08    CBM  CBB  NBH  CBL    94.75  30.0  1
 PZ3  Var_09    HAA  CAA  OBI  CBP   -62.06  30.0  3
 PZ3  Var_10    CBB  NBH  CBL  OAD     5.01  30.0  2

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
 PZ3  chir_01  CBX  CBC  CBF  NBZ  positiv

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
 PZ3  plan-1  CAB  0.020
 PZ3  plan-1  CAY  0.020
 PZ3  plan-1  CAZ  0.020
 PZ3  plan-1  NBG  0.020
 PZ3  plan-1  CBU  0.020
 PZ3  plan-1  NCA  0.020
 PZ3  plan-1  HAY  0.020
 PZ3  plan-1  HAZ  0.020
 PZ3  plan-1  CBD  0.020
 PZ3  plan-2  CAO  0.020
 PZ3  plan-2  CAW  0.020
 PZ3  plan-2  OBK  0.020
 PZ3  plan-2  CBO  0.020
 PZ3  plan-2  CBR  0.020
 PZ3  plan-2  CBV  0.020
 PZ3  plan-2  HAO  0.020
 PZ3  plan-2  HAW  0.020
 PZ3  plan-2  CAG  0.020
 PZ3  plan-3  CAT  0.020
 PZ3  plan-3  CAX  0.020
 PZ3  plan-3  CBA  0.020
 PZ3  plan-3  CBE  0.020
 PZ3  plan-3  CBR  0.020
 PZ3  plan-3  CBT  0.020
 PZ3  plan-3  CBV  0.020
 PZ3  plan-3  CBW  0.020
 PZ3  plan-3  NBY  0.020
 PZ3  plan-3  HAT  0.020
 PZ3  plan-3  HAX  0.020
 PZ3  plan-3  HBA  0.020
 PZ3  plan-4  CAH  0.020
 PZ3  plan-4  CAI  0.020
 PZ3  plan-4  CAJ  0.020
 PZ3  plan-4  CAK  0.020
 PZ3  plan-4  CAL  0.020
 PZ3  plan-4  CBB  0.020
 PZ3  plan-4  CBM  0.020
 PZ3  plan-4  HAI  0.020
 PZ3  plan-4  HAJ  0.020
 PZ3  plan-4  HAK  0.020
 PZ3  plan-4  HAL  0.020
 PZ3  plan-4  HAH  0.020
 PZ3  plan-5  CAM  0.020
 PZ3  plan-5  CAN  0.020
 PZ3  plan-5  CAP  0.020
 PZ3  plan-5  CAQ  0.020
 PZ3  plan-5  CBC  0.020
 PZ3  plan-5  CBN  0.020
 PZ3  plan-5  CBQ  0.020
 PZ3  plan-5  HAM  0.020
 PZ3  plan-5  HAN  0.020
 PZ3  plan-5  HAP  0.020
 PZ3  plan-5  HAQ  0.020
 PZ3  plan-5  OBJ  0.020
 PZ3  plan-6  CAR  0.020
 PZ3  plan-6  CAS  0.020
 PZ3  plan-6  CAU  0.020
 PZ3  plan-6  CAV  0.020
 PZ3  plan-6  OBI  0.020
 PZ3  plan-6  CBP  0.020
 PZ3  plan-6  CBS  0.020
 PZ3  plan-6  SCB  0.020
 PZ3  plan-6  HAR  0.020
 PZ3  plan-6  HAS  0.020
 PZ3  plan-6  HAU  0.020
 PZ3  plan-6  HAV  0.020
 PZ3  plan-7  OAC  0.020
 PZ3  plan-7  CBO  0.020
 PZ3  plan-7  HAG  0.020
 PZ3  plan-7  CAG  0.020
 PZ3  plan-8  OAD  0.020
 PZ3  plan-8  NBH  0.020
 PZ3  plan-8  CBL  0.020
 PZ3  plan-8  OBJ  0.020

