# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 06:07:00 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-D-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc1)C(O)=O
#
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
 AZV  AZV  N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-D-valine  ligand  68  38  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AZV
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
 AZV  C     C  C      0   0.426  -4.4694  -4.0623  -0.7114
 AZV  N     N  NH1    0  -0.680  -2.9888  -2.1042  -0.7418
 AZV  O     O  O      0  -0.600  -3.7958  -4.4349  -1.6930
 AZV  CA    C  CH1    0  -0.223  -4.0078  -2.7778   0.0262
 AZV  CB    C  CH1    0  -0.211  -3.5316  -3.1403   1.4492
 AZV  CAA   C  CH1    0  -0.338   0.9563   4.6336  -1.5942
 AZV  NAB   N  NT     0  -0.499   1.1099   3.9196  -0.3432
 AZV  CAC   C  C      0   0.590   1.3357   2.5806  -0.4138
 AZV  OAD   O  O      0  -0.474   1.3435   2.0165  -1.4968
 AZV  CAE   C  CH2    0  -0.608   1.5694   1.8594   0.8914
 AZV  CAF   C  CH1    0  -0.074   1.6151   0.3345   0.7482
 AZV  NAG   N  NH2    0  -0.786   0.3600  -0.2815   0.3689
 AZV  CAH   C  CH2    0  -0.521   2.1099  -0.2629   2.0714
 AZV  CAI   C  CR6    0  -0.031   2.2316  -1.7563   2.0130
 AZV  CAJ   C  CR16   0  -0.444   3.3503  -2.3528   1.4363
 AZV  CAK   C  CR6    0   0.403   3.4595  -3.7239   1.3497
 AZV  FAL   F  F      0  -0.308   4.5399  -4.2847   0.7935
 AZV  CAM   C  CR6    0   0.398   2.4536  -4.5365   1.8405
 AZV  FAN   F  F      0  -0.303   2.5768  -5.8635   1.7505
 AZV  CAO   C  CR16   0  -0.559   1.3331  -3.9828   2.4214
 AZV  CAP   C  CR6    0   0.527   1.2464  -2.6045   2.4920
 AZV  FAQ   F  F      0  -0.303   0.1577  -2.0800   3.0705
 AZV  CAR   C  C      0   0.580  -0.3372   4.3026  -2.3372
 AZV  OAS   O  O      0  -0.494  -0.3836   4.4338  -3.5505
 AZV  NAT   N  NH1    0  -0.605  -1.3704   3.9422  -1.5668
 AZV  CAV   C  CR16   0  -0.292  -3.6382   1.5319  -0.7520
 AZV  CAW   C  CR6    0   0.069  -2.7863   1.9696  -1.7562
 AZV  CAX   C  CR16   0  -0.265  -2.0233   1.0038  -2.4151
 AZV  CAY   C  CR16   0  -0.363  -2.1125  -0.3319  -2.0842
 AZV  CAZ   C  CR6    0   0.380  -2.9665  -0.7786  -1.0541
 AZV  CBA   C  CH2    0  -0.266   1.2211   4.7363   0.8607
 AZV  CBB   C  CH2    0  -0.584   0.5134   6.0385   0.5460
 AZV  SBC   S  S2     0   0.032   0.9926   6.4045  -1.1632
 AZV  CBD   C  CR16   0  -0.334  -3.7369   0.1930  -0.3989
 AZV  CG1   C  CH3    0  -0.669  -2.3266  -4.0746   1.4182
 AZV  CG2   C  CH3    0  -0.665  -3.2197  -1.8997   2.2760
 AZV  OXT   O  OC    -1  -0.605  -5.4727  -4.6246  -0.2358
 AZV  HN    H  HNH1   0   0.363  -2.5635  -2.7200  -1.4202
 AZV  HA    H  HCH1   0   0.230  -4.8854  -2.1272   0.1200
 AZV  HB    H  HCH1   0   0.211  -4.3647  -3.6651   1.9261
 AZV  HAA   H  HCH1   0   0.320   1.7828   4.4413  -2.2810
 AZV  HAE   H  HCH2   0   0.279   2.5084   2.2324   1.3176
 AZV  HAEA  H  HCH2   0   0.270   0.7901   2.1250   1.6137
 AZV  HAF   H  HCH1   0   0.238   2.3491   0.0828  -0.0236
 AZV  HNAG  H  HNH2   0   0.335  -0.3608  -0.0777   1.0508
 AZV  HNAA  H  HNH2   0   0.363   0.0329   0.0874  -0.5146
 AZV  HAH   H  HCH2   0   0.262   3.0864   0.1648   2.3075
 AZV  HAHA  H  HCH2   0   0.253   1.4393   0.0387   2.8798
 AZV  HAJ   H  HCR6   0   0.291   4.1515  -1.7363   1.0467
 AZV  HAO   H  HCR6   0   0.306   0.5438  -4.6129   2.8100
 AZV  HNAT  H  HNH1   0   0.396  -1.1962   3.7816  -0.5873
 AZV  HAU   H  HCH2   0   0.259  -3.4502   4.0004  -1.6295
 AZV  HAUA  H  HCH2   0   0.261  -2.6589   3.6128  -3.1471
 AZV  HAV   H  HCR6   0   0.240  -4.2465   2.2532  -0.2166
 AZV  HAX   H  HCR6   0   0.236  -1.3462   1.3009  -3.2081
 AZV  HAY   H  HCR6   0   0.248  -1.5070  -1.0561  -2.6179
 AZV  HBA   H  HCH2   0   0.280   0.7465   4.2422   1.7072
 AZV  HBAA  H  HCH2   0   0.268   2.2686   4.9198   1.1114
 AZV  HBB   H  HCH2   0   0.285  -0.5690   5.9474   0.6358
 AZV  HBBA  H  HCH2   0   0.307   0.8504   6.8475   1.1910
 AZV  HBD   H  HCR6   0   0.247  -4.4056  -0.0817   0.4050
 AZV  HG1   H  HCH3   0   0.221  -1.4821  -3.6016   0.9142
 AZV  HG1A  H  HCH3   0   0.219  -2.0048  -4.3218   2.4312
 AZV  HG1B  H  HCH3   0   0.223  -2.5440  -5.0145   0.9092
 AZV  HG2   H  HCH3   0   0.216  -4.0886  -1.2440   2.3597
 AZV  HG2A  H  HCH3   0   0.223  -2.9148  -2.1739   3.2874
 AZV  HG2B  H  HCH3   0   0.228  -2.4044  -1.3268   1.8307
 AZV  CAU   C  CH2    0  -0.380  -2.6312   3.4306  -2.0737

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
 AZV  C    O     deloc     1.247  0.020  1.247
 AZV  C    CA    single    1.551  0.020  1.551
 AZV  C    OXT   deloc     1.245  0.020  1.245
 AZV  N    CA    single    1.443  0.020  1.443
 AZV  N    CAZ   single    1.362  0.020  1.362
 AZV  CA   CB    single    1.544  0.020  1.544
 AZV  CB   CG1   single    1.525  0.020  1.525
 AZV  CB   CG2   single    1.523  0.020  1.523
 AZV  CAA  NAB   single    1.449  0.020  1.449
 AZV  CAA  CAR   single    1.528  0.020  1.528
 AZV  CAA  SBC   single    1.823  0.020  1.823
 AZV  NAB  CAC   single    1.360  0.020  1.360
 AZV  NAB  CBA   single    1.459  0.020  1.459
 AZV  CAC  OAD   double    1.221  0.020  1.221
 AZV  CAC  CAE   single    1.509  0.020  1.509
 AZV  CAE  CAF   single    1.532  0.020  1.532
 AZV  CAF  NAG   single    1.449  0.020  1.449
 AZV  CAF  CAH   single    1.534  0.020  1.534
 AZV  CAH  CAI   single    1.499  0.020  1.499
 AZV  CAI  CAJ   aromatic  1.393  0.020  1.393
 AZV  CAI  CAP   aromatic  1.385  0.020  1.385
 AZV  CAJ  CAK   aromatic  1.378  0.020  1.378
 AZV  CAK  FAL   single    1.338  0.020  1.338
 AZV  CAK  CAM   aromatic  1.383  0.020  1.383
 AZV  CAM  FAN   single    1.336  0.020  1.336
 AZV  CAM  CAO   aromatic  1.378  0.020  1.378
 AZV  CAO  CAP   aromatic  1.383  0.020  1.383
 AZV  CAP  FAQ   single    1.340  0.020  1.340
 AZV  CAR  OAS   double    1.221  0.020  1.221
 AZV  CAR  NAT   single    1.338  0.020  1.338
 AZV  NAT  CAU   single    1.452  0.020  1.452
 AZV  CAU  CAW   single    1.503  0.020  1.503
 AZV  CAV  CAW   aromatic  1.388  0.020  1.388
 AZV  CAV  CBD   aromatic  1.388  0.020  1.388
 AZV  CAW  CAX   aromatic  1.396  0.020  1.396
 AZV  CAX  CAY   aromatic  1.379  0.020  1.379
 AZV  CAY  CAZ   aromatic  1.411  0.020  1.411
 AZV  CAZ  CBD   aromatic  1.402  0.020  1.402
 AZV  CBA  CBB   single    1.515  0.020  1.515
 AZV  CBB  SBC   single    1.812  0.020  1.812
 AZV  N    HN    single    0.890  0.020  1.040
 AZV  CA   HA    single    0.970  0.020  1.090
 AZV  CB   HB    single    0.970  0.020  1.090
 AZV  CAA  HAA   single    0.970  0.020  1.090
 AZV  CAE  HAE   single    0.970  0.020  1.090
 AZV  CAE  HAEA  single    0.970  0.020  1.090
 AZV  CAF  HAF   single    0.970  0.020  1.090
 AZV  NAG  HNAG  single    0.890  0.020  1.040
 AZV  NAG  HNAA  single    0.890  0.020  1.040
 AZV  CAH  HAH   single    0.970  0.020  1.090
 AZV  CAH  HAHA  single    0.970  0.020  1.090
 AZV  CAJ  HAJ   single    0.930  0.020  1.080
 AZV  CAO  HAO   single    0.930  0.020  1.080
 AZV  NAT  HNAT  single    0.860  0.020  1.020
 AZV  CAU  HAU   single    0.970  0.020  1.090
 AZV  CAU  HAUA  single    0.970  0.020  1.090
 AZV  CAV  HAV   single    0.930  0.020  1.080
 AZV  CAX  HAX   single    0.930  0.020  1.080
 AZV  CAY  HAY   single    0.930  0.020  1.080
 AZV  CBA  HBA   single    0.970  0.020  1.090
 AZV  CBA  HBAA  single    0.970  0.020  1.090
 AZV  CBB  HBB   single    0.970  0.020  1.090
 AZV  CBB  HBBA  single    0.970  0.020  1.090
 AZV  CBD  HBD   single    0.930  0.020  1.080
 AZV  CG1  HG1   single    0.970  0.020  1.090
 AZV  CG1  HG1A  single    0.970  0.020  1.090
 AZV  CG1  HG1B  single    0.970  0.020  1.090
 AZV  CG2  HG2   single    0.970  0.020  1.090
 AZV  CG2  HG2A  single    0.970  0.020  1.090
 AZV  CG2  HG2B  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
 AZV  OXT   C    CA    115.61  3.000
 AZV  OXT   C    O     126.94  3.000
 AZV  CA    C    O     117.43  3.000
 AZV  HN    N    CAZ   115.62  3.000
 AZV  HN    N    CA    111.73  3.000
 AZV  CAZ   N    CA    126.01  3.000
 AZV  HA    CA   CB    107.90  3.000
 AZV  HA    CA   N     109.50  3.000
 AZV  CB    CA   N     112.49  3.000
 AZV  HA    CA   C     107.08  3.000
 AZV  CB    CA   C     109.61  3.000
 AZV  N     CA   C     110.10  3.000
 AZV  HB    CB   CG2   108.06  3.000
 AZV  HB    CB   CG1   108.46  3.000
 AZV  CG2   CB   CG1   110.38  3.000
 AZV  HB    CB   CA    106.24  3.000
 AZV  CG2   CB   CA    111.86  3.000
 AZV  CG1   CB   CA    111.64  3.000
 AZV  HAA   CAA  SBC   107.75  3.000
 AZV  HAA   CAA  CAR   107.27  3.000
 AZV  SBC   CAA  CAR   110.01  3.000
 AZV  HAA   CAA  NAB   112.10  3.000
 AZV  SBC   CAA  NAB   105.82  3.000
 AZV  CAR   CAA  NAB   113.76  3.000
 AZV  CBA   NAB  CAC   125.55  3.000
 AZV  CBA   NAB  CAA   116.40  3.000
 AZV  CAC   NAB  CAA   117.27  3.000
 AZV  CAE   CAC  OAD   123.04  3.000
 AZV  CAE   CAC  NAB   116.83  3.000
 AZV  OAD   CAC  NAB   120.13  3.000
 AZV  HAEA  CAE  HAE   105.69  3.000
 AZV  HAEA  CAE  CAF   108.92  3.000
 AZV  HAE   CAE  CAF   110.44  3.000
 AZV  HAEA  CAE  CAC   110.14  3.000
 AZV  HAE   CAE  CAC   107.82  3.000
 AZV  CAF   CAE  CAC   113.54  3.000
 AZV  HAF   CAF  CAH   107.60  3.000
 AZV  HAF   CAF  NAG   107.38  3.000
 AZV  CAH   CAF  NAG   109.86  3.000
 AZV  HAF   CAF  CAE   108.35  3.000
 AZV  CAH   CAF  CAE   108.46  3.000
 AZV  NAG   CAF  CAE   114.95  3.000
 AZV  HNAA  NAG  HNAG  106.52  3.000
 AZV  HNAA  NAG  CAF   110.71  3.000
 AZV  HNAG  NAG  CAF   110.78  3.000
 AZV  HAHA  CAH  HAH   106.31  3.000
 AZV  HAHA  CAH  CAI   110.70  3.000
 AZV  HAH   CAH  CAI   109.02  3.000
 AZV  HAHA  CAH  CAF   109.44  3.000
 AZV  HAH   CAH  CAF   108.81  3.000
 AZV  CAI   CAH  CAF   112.36  3.000
 AZV  CAP   CAI  CAJ   116.88  3.000
 AZV  CAP   CAI  CAH   122.58  3.000
 AZV  CAJ   CAI  CAH   120.52  3.000
 AZV  HAJ   CAJ  CAK   119.01  3.000
 AZV  HAJ   CAJ  CAI   119.94  3.000
 AZV  CAK   CAJ  CAI   121.05  3.000
 AZV  CAM   CAK  FAL   119.23  3.000
 AZV  CAM   CAK  CAJ   120.31  3.000
 AZV  FAL   CAK  CAJ   120.46  3.000
 AZV  CAO   CAM  FAN   120.16  3.000
 AZV  CAO   CAM  CAK   120.32  3.000
 AZV  FAN   CAM  CAK   119.52  3.000
 AZV  HAO   CAO  CAP   121.08  3.000
 AZV  HAO   CAO  CAM   120.70  3.000
 AZV  CAP   CAO  CAM   118.22  3.000
 AZV  FAQ   CAP  CAO   117.59  3.000
 AZV  FAQ   CAP  CAI   119.17  3.000
 AZV  CAO   CAP  CAI   123.23  3.000
 AZV  NAT   CAR  OAS   124.85  3.000
 AZV  NAT   CAR  CAA   115.60  3.000
 AZV  OAS   CAR  CAA   119.47  3.000
 AZV  HNAT  NAT  CAU   115.68  3.000
 AZV  HNAT  NAT  CAR   117.97  3.000
 AZV  CAU   NAT  CAR   124.36  3.000
 AZV  HAV   CAV  CBD   118.42  3.000
 AZV  HAV   CAV  CAW   119.44  3.000
 AZV  CBD   CAV  CAW   122.14  3.000
 AZV  CAX   CAW  CAV   117.31  3.000
 AZV  CAX   CAW  CAU   121.09  3.000
 AZV  CAV   CAW  CAU   121.52  3.000
 AZV  HAX   CAX  CAY   118.77  3.000
 AZV  HAX   CAX  CAW   119.79  3.000
 AZV  CAY   CAX  CAW   121.43  3.000
 AZV  HAY   CAY  CAZ   119.07  3.000
 AZV  HAY   CAY  CAX   119.51  3.000
 AZV  CAZ   CAY  CAX   121.41  3.000
 AZV  CBD   CAZ  CAY   117.02  3.000
 AZV  CBD   CAZ  N     123.93  3.000
 AZV  CAY   CAZ  N     119.05  3.000
 AZV  HBAA  CBA  HBA   108.40  3.000
 AZV  HBAA  CBA  CBB   110.56  3.000
 AZV  HBA   CBA  CBB   110.35  3.000
 AZV  HBAA  CBA  NAB   110.88  3.000
 AZV  HBA   CBA  NAB   110.74  3.000
 AZV  CBB   CBA  NAB   105.91  3.000
 AZV  HBBA  CBB  HBB   108.72  3.000
 AZV  HBBA  CBB  SBC   109.09  3.000
 AZV  HBB   CBB  SBC   110.93  3.000
 AZV  HBBA  CBB  CBA   111.79  3.000
 AZV  HBB   CBB  CBA   112.02  3.000
 AZV  SBC   CBB  CBA   104.23  3.000
 AZV  CBB   SBC  CAA    91.23  3.000
 AZV  HBD   CBD  CAZ   120.74  3.000
 AZV  HBD   CBD  CAV   118.56  3.000
 AZV  CAZ   CBD  CAV   120.69  3.000
 AZV  HG1B  CG1  HG1A  107.26  3.000
 AZV  HG1B  CG1  HG1   108.19  3.000
 AZV  HG1A  CG1  HG1   107.38  3.000
 AZV  HG1B  CG1  CB    112.33  3.000
 AZV  HG1A  CG1  CB    110.67  3.000
 AZV  HG1   CG1  CB    110.81  3.000
 AZV  HG2B  CG2  HG2A  107.53  3.000
 AZV  HG2B  CG2  HG2   108.08  3.000
 AZV  HG2A  CG2  HG2   107.60  3.000
 AZV  HG2B  CG2  CB    111.04  3.000
 AZV  HG2A  CG2  CB    110.83  3.000
 AZV  HG2   CG2  CB    111.59  3.000
 AZV  HAUA  CAU  HAU   107.13  3.000
 AZV  HAUA  CAU  CAW   111.60  3.000
 AZV  HAU   CAU  CAW   110.11  3.000
 AZV  HAUA  CAU  NAT   107.89  3.000
 AZV  HAU   CAU  NAT   108.99  3.000
 AZV  CAW   CAU  NAT   111.00  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
 AZV  CONST_01  CAM   CAK  CAJ  CAI    0.00   0.0  0
 AZV  CONST_02  CAM   CAO  CAP  CAI    0.00   0.0  0
 AZV  CONST_03  CAO   CAP  CAI  CAJ    0.00   0.0  0
 AZV  CONST_04  CAO   CAM  CAK  CAJ    0.00   0.0  0
 AZV  CONST_05  CAP   CAI  CAJ  CAK    0.00   0.0  0
 AZV  CONST_06  CAP   CAO  CAM  CAK    0.00   0.0  0
 AZV  CONST_07  CAY   CAX  CAW  CAV    0.00   0.0  0
 AZV  CONST_08  CAY   CAZ  CBD  CAV    0.00   0.0  0
 AZV  CONST_09  CAZ   CBD  CAV  CAW    0.00   0.0  0
 AZV  CONST_10  CAZ   CAY  CAX  CAW    0.00   0.0  0
 AZV  CONST_11  CBD   CAV  CAW  CAX    0.00   0.0  0
 AZV  CONST_12  CBD   CAZ  CAY  CAX    0.00   0.0  0
 AZV  CONST_13  CAX   CAY  CAZ  N    180.00   0.0  0
 AZV  CONST_14  CAV   CBD  CAZ  N    180.00   0.0  0
 AZV  CONST_15  CAK   CAJ  CAI  CAH  180.00   0.0  0
 AZV  CONST_16  CAO   CAP  CAI  CAH  180.00   0.0  0
 AZV  CONST_17  FAL   CAK  CAJ  CAI  180.00   0.0  0
 AZV  CONST_18  FAQ   CAP  CAI  CAJ  180.00   0.0  0
 AZV  CONST_19  FAN   CAM  CAK  CAJ  180.00   0.0  0
 AZV  CONST_20  CAO   CAM  CAK  FAL  180.00   0.0  0
 AZV  CONST_21  FAQ   CAP  CAO  CAM  180.00   0.0  0
 AZV  CONST_22  CAP   CAO  CAM  FAN  180.00   0.0  0
 AZV  CONST_23  CBD   CAV  CAW  CAU  180.00   0.0  0
 AZV  CONST_24  CAY   CAX  CAW  CAU  180.00   0.0  0
 AZV  CONST_25  HAO   CAO  CAP  CAI  180.00   0.0  0
 AZV  CONST_26  HAJ   CAJ  CAK  CAM  180.00   0.0  0
 AZV  CONST_27  HAX   CAX  CAW  CAV  180.00   0.0  0
 AZV  CONST_28  HBD   CBD  CAV  CAW  180.00   0.0  0
 AZV  CONST_29  HAY   CAY  CAX  CAW  180.00   0.0  0
 AZV  CONST_30  HAV   CAV  CAW  CAX  180.00   0.0  0
 AZV  CONST_31  OAD   CAC  NAB  CAA    0.00   0.0  0
 AZV  CONST_32  CAE   CAC  NAB  CAA  180.00   0.0  0
 AZV  CONST_33  CBA   NAB  CAC  OAD  180.00   0.0  0
 AZV  CONST_34  CBA   NAB  CAC  CAE    0.00   0.0  0
 AZV  CONST_37  HN    N    CAZ  CAY    0.00   0.0  0
 AZV  CONST_38  CAU   NAT  CAR  CAA  180.00   0.0  0
 AZV  CONST_39  HNAT  NAT  CAR  CAA    0.00   0.0  0
 AZV  CONST_40  CAU   NAT  CAR  OAS    0.00   0.0  0
 AZV  Var_01    CBB   CBA  NAB  CAA   25.96  30.0  1
 AZV  Var_02    CBA   CBB  SBC  CAA   36.22  30.0  1
 AZV  Var_03    SBC   CBB  CBA  NAB  -40.17  30.0  1
 AZV  Var_04    CAJ   CAI  CAH  CAF   81.01  30.0  2
 AZV  Var_05    CAV   CAW  CAU  NAT  104.87  30.0  2
 AZV  Var_06    CAF   CAE  CAC  NAB  171.71  30.0  3
 AZV  Var_07    CAW   CAU  NAT  CAR  109.79  30.0  3
 AZV  Var_08    HG1   CG1  CB   CA    61.11  30.0  3
 AZV  Var_09    HG2   CG2  CB   CA    58.35  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
 AZV  chir_01  CA   C    N    CB   positiv
 AZV  chir_02  CAA  NAB  CAR  SBC  negativ
 AZV  chir_03  CAF  NAG  CAE  CAH  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
 AZV  plan-1  CAH   0.020
 AZV  plan-1  CAI   0.020
 AZV  plan-1  CAJ   0.020
 AZV  plan-1  CAK   0.020
 AZV  plan-1  FAL   0.020
 AZV  plan-1  CAM   0.020
 AZV  plan-1  FAN   0.020
 AZV  plan-1  CAO   0.020
 AZV  plan-1  CAP   0.020
 AZV  plan-1  FAQ   0.020
 AZV  plan-1  HAJ   0.020
 AZV  plan-1  HAO   0.020
 AZV  plan-2  N     0.020
 AZV  plan-2  CAV   0.020
 AZV  plan-2  CAW   0.020
 AZV  plan-2  CAX   0.020
 AZV  plan-2  CAY   0.020
 AZV  plan-2  CAZ   0.020
 AZV  plan-2  CBD   0.020
 AZV  plan-2  HAV   0.020
 AZV  plan-2  HAX   0.020
 AZV  plan-2  HAY   0.020
 AZV  plan-2  HBD   0.020
 AZV  plan-2  CAU   0.020
 AZV  plan-3  CAA   0.020
 AZV  plan-3  CAR   0.020
 AZV  plan-3  OAS   0.020
 AZV  plan-3  NAT   0.020
 AZV  plan-3  HNAT  0.020
 AZV  plan-3  CAU   0.020
 AZV  plan-4  N     0.020
 AZV  plan-4  CA    0.020
 AZV  plan-4  CAZ   0.020
 AZV  plan-4  HN    0.020
 AZV  plan-5  CAA   0.020
 AZV  plan-5  NAB   0.020
 AZV  plan-5  CAC   0.020
 AZV  plan-5  OAD   0.020
 AZV  plan-5  CAE   0.020
 AZV  plan-5  CBA   0.020
 AZV  plan-6  C     0.020
 AZV  plan-6  O     0.020
 AZV  plan-6  CA    0.020
 AZV  plan-6  OXT   0.020

