# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 05:44:00 2021
#   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  69  38  .  2021-08-06  2022-11-17
;
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   0.541  -21.9223   -9.8802  40.0967
 AZV  N     N  NH1   0  -0.691  -20.9716  -12.1657  40.4247
 AZV  O     O  O     0  -0.445  -22.2944   -8.8102  40.5131
 AZV  CA    C  CH1   0  -0.204  -21.7189  -11.0913  41.0053
 AZV  CB    C  CH1   0  -0.266  -23.0904  -11.5748  41.5222
 AZV  CAA   C  CR15  0  -0.365  -15.0312  -11.3466  35.0476
 AZV  NAB   N  NR5   0  -0.446  -16.3205  -10.9075  34.5751
 AZV  CAC   C  C     0   0.579  -17.4013  -11.7537  34.7426
 AZV  OAD   O  O     0  -0.429  -17.3368  -12.7169  35.4766
 AZV  CAE   C  CH2   0  -0.608  -18.6563  -11.3847  33.9887
 AZV  CAF   C  CH1   0  -0.079  -19.9172  -12.1037  34.4597
 AZV  NAG   N  NH2   0  -0.788  -20.9422  -11.9038  33.4466
 AZV  CAH   C  CH2   0  -0.522  -20.3334  -11.6539  35.8733
 AZV  CAI   C  CR6   0  -0.049  -21.5848  -12.3493  36.3226
 AZV  CAJ   C  CR16  0  -0.449  -21.5369  -13.6755  36.7489
 AZV  CAK   C  CR6   0   0.399  -22.6791  -14.3413  37.1378
 AZV  FAL   F  F     0  -0.305  -22.6159  -15.6109  37.5551
 AZV  CAM   C  CR6   0   0.397  -23.9058  -13.7016  37.1026
 AZV  FAN   F  F     0  -0.302  -25.0015  -14.3580  37.4907
 AZV  CAO   C  CR16  0  -0.552  -23.9959  -12.3941  36.6792
 AZV  CAP   C  CR6   0   0.513  -22.8335  -11.7499  36.2966
 AZV  FAQ   F  F     0  -0.309  -22.9390  -10.4748  35.8898
 AZV  CAR   C  C     0   0.570  -14.9692  -12.0616  36.3909
 AZV  OAS   O  O     0  -0.481  -14.3938  -13.1289  36.5122
 AZV  NAT   N  NH1   0  -0.607  -15.4545  -11.3256  37.3999
 AZV  CAV   C  CR16  0  -0.294  -17.5182  -10.9038  40.0592
 AZV  CAW   C  CR6   0   0.078  -16.9430  -11.8810  39.2599
 AZV  CAX   C  CR16  0  -0.255  -17.7443  -12.9558  38.8748
 AZV  CAY   C  CR16  0  -0.339  -19.0630  -13.0419  39.2699
 AZV  CAZ   C  CR6   0   0.391  -19.6523  -12.0378  40.0534
 AZV  CBA   C  CH2   0  -0.345  -16.0642  -10.3135  33.2677
 AZV  CBB   C  CH2   0  -0.563  -15.2703  -11.3525  32.4561
 AZV  SBC   S  S2    0   0.013  -14.3284  -12.3430  33.6781
 AZV  CBD   C  CR16  0  -0.337  -18.8490  -10.9670  40.4534
 AZV  CG1   C  CH3   0  -0.648  -22.9174  -12.5727  42.6613
 AZV  CG2   C  CH3   0  -0.676  -23.9761  -12.1519  40.4205
 AZV  OXT   O  OH1   0  -0.568  -21.6727  -10.1251  38.8224
 AZV  HN    H  HNH1  0   0.373  -21.5020  -12.8114  39.8613
 AZV  HA    H  HCH1  0   0.288  -21.1794  -10.7144  41.8805
 AZV  HB    H  HCH1  0   0.254  -23.5861  -10.6879  41.9249
 AZV  HAA   H  HCR5  0   0.328  -14.4145  -10.4491  35.1526
 AZV  HAE   H  HCH2  0   0.274  -18.8059  -10.3014  34.0213
 AZV  HAEA  H  HCH2  0   0.295  -18.5053  -11.6390  32.9340
 AZV  HAF   H  HCH1  0   0.242  -19.7087  -13.1763  34.4918
 AZV  HNAG  H  HNH2  0   0.351  -21.7676  -12.4420  33.6792
 AZV  HNAA  H  HNH2  0   0.340  -21.2356  -10.9333  33.4343
 AZV  HAH   H  HCH2  0   0.282  -19.5397  -11.8750  36.5894
 AZV  HAHA  H  HCH2  0   0.247  -20.4697  -10.5704  35.8797
 AZV  HAJ   H  HCR6  0   0.294  -20.5898  -14.2007  36.7765
 AZV  HAO   H  HCR6  0   0.313  -24.9519  -11.8871  36.6498
 AZV  HNAT  H  HNH1  0   0.401  -15.9270  -10.4633  37.1744
 AZV  HAU   H  HCH2  0   0.262  -14.9972  -12.7107  38.8586
 AZV  HAUA  H  HCH2  0   0.258  -14.9802  -11.0453  39.4043
 AZV  HAV   H  HCR6  0   0.247  -16.9220  -10.0594  40.3872
 AZV  HAX   H  HCR6  0   0.242  -17.3278  -13.7422  38.2575
 AZV  HAY   H  HCR6  0   0.245  -19.6555  -13.8981  38.9709
 AZV  HBA   H  HCH2  0   0.298  -16.9804  -10.0224  32.7620
 AZV  HBAA  H  HCH2  0   0.285  -15.4711   -9.4106  33.4098
 AZV  HBB   H  HCH2  0   0.278  -15.9377  -12.0159  31.9076
 AZV  HBBA  H  HCH2  0   0.286  -14.6004  -10.8702  31.7469
 AZV  HBD   H  HCR6  0   0.260  -19.2414  -10.1703  41.0721
 AZV  HG1   H  HCH3  0   0.235  -23.8897  -12.8499  43.0703
 AZV  HG1A  H  HCH3  0   0.225  -22.4274  -13.4867  42.3238
 AZV  HG1B  H  HCH3  0   0.232  -22.3218  -12.1521  43.4730
 AZV  HG2   H  HCH3  0   0.251  -24.9786  -12.3349  40.8074
 AZV  HG2A  H  HCH3  0   0.241  -24.0725  -11.4867  39.5618
 AZV  HG2B  H  HCH3  0   0.215  -23.6041  -13.1133  40.0575
 AZV  HOXT  H  HOH1  0   0.478  -21.8329   -9.3276  38.2960
 AZV  CAU   C  CH2   0  -0.376  -15.5230  -11.7603  38.7816

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     double    1.207  0.020  1.207
 AZV  C    CA    single    1.528  0.020  1.528
 AZV  C    OXT   single    1.321  0.020  1.321
 AZV  N    CA    single    1.432  0.020  1.432
 AZV  N    CAZ   single    1.377  0.020  1.377
 AZV  CA   CB    single    1.543  0.020  1.543
 AZV  CB   CG1   single    1.524  0.020  1.524
 AZV  CB   CG2   single    1.527  0.020  1.527
 AZV  CAA  NAB   single    1.442  0.020  1.442
 AZV  CAA  CAR   single    1.523  0.020  1.523
 AZV  CAA  SBC   single    1.834  0.020  1.834
 AZV  NAB  CAC   single    1.383  0.020  1.383
 AZV  NAB  CBA   single    1.459  0.020  1.459
 AZV  CAC  OAD   double    1.213  0.020  1.213
 AZV  CAC  CAE   single    1.510  0.020  1.510
 AZV  CAE  CAF   single    1.526  0.020  1.526
 AZV  CAF  NAG   single    1.455  0.020  1.455
 AZV  CAF  CAH   single    1.541  0.020  1.541
 AZV  CAH  CAI   single    1.501  0.020  1.501
 AZV  CAI  CAJ   aromatic  1.394  0.020  1.394
 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  1.384  0.020  1.384
 AZV  CAM  FAN   single    1.335  0.020  1.335
 AZV  CAM  CAO   aromatic  1.377  0.020  1.377
 AZV  CAO  CAP   aromatic  1.383  0.020  1.383
 AZV  CAP  FAQ   single    1.343  0.020  1.343
 AZV  CAR  OAS   double    1.219  0.020  1.219
 AZV  CAR  NAT   single    1.340  0.020  1.340
 AZV  NAT  CAU   single    1.450  0.020  1.450
 AZV  CAU  CAW   single    1.503  0.020  1.503
 AZV  CAV  CAW   aromatic  1.387  0.020  1.387
 AZV  CAV  CBD   aromatic  1.389  0.020  1.389
 AZV  CAW  CAX   aromatic  1.395  0.020  1.395
 AZV  CAX  CAY   aromatic  1.379  0.020  1.379
 AZV  CAY  CAZ   aromatic  1.403  0.020  1.403
 AZV  CAZ  CBD   aromatic  1.397  0.020  1.397
 AZV  CBA  CBB   single    1.539  0.020  1.539
 AZV  CBB  SBC   single    1.833  0.020  1.833
 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
 AZV  OXT  HOXT  single    0.850  0.020  0.980

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    113.67  3.000
 AZV  OXT   C    O     123.72  3.000
 AZV  CA    C    O     122.60  3.000
 AZV  HN    N    CAZ   114.41  3.000
 AZV  HN    N    CA    115.65  3.000
 AZV  CAZ   N    CA    122.68  3.000
 AZV  HA    CA   CB    106.14  3.000
 AZV  HA    CA   N     108.98  3.000
 AZV  CB    CA   N     111.38  3.000
 AZV  HA    CA   C     105.55  3.000
 AZV  CB    CA   C     109.22  3.000
 AZV  N     CA   C     115.04  3.000
 AZV  HB    CB   CG2   108.02  3.000
 AZV  HB    CB   CG1   107.90  3.000
 AZV  CG2   CB   CG1   110.96  3.000
 AZV  HB    CB   CA    105.80  3.000
 AZV  CG2   CB   CA    113.10  3.000
 AZV  CG1   CB   CA    110.76  3.000
 AZV  HAA   CAA  SBC   107.54  3.000
 AZV  HAA   CAA  CAR   106.11  3.000
 AZV  SBC   CAA  CAR   112.83  3.000
 AZV  HAA   CAA  NAB   106.60  3.000
 AZV  SBC   CAA  NAB   105.28  3.000
 AZV  CAR   CAA  NAB   117.94  3.000
 AZV  CBA   NAB  CAC   119.67  3.000
 AZV  CBA   NAB  CAA   105.11  3.000
 AZV  CAC   NAB  CAA   118.22  3.000
 AZV  CAE   CAC  OAD   122.72  3.000
 AZV  CAE   CAC  NAB   116.08  3.000
 AZV  OAD   CAC  NAB   121.18  3.000
 AZV  HAEA  CAE  HAE   106.10  3.000
 AZV  HAEA  CAE  CAF   107.56  3.000
 AZV  HAE   CAE  CAF   110.14  3.000
 AZV  HAEA  CAE  CAC   108.03  3.000
 AZV  HAE   CAE  CAC   109.92  3.000
 AZV  CAF   CAE  CAC   114.68  3.000
 AZV  HAF   CAF  CAH   108.12  3.000
 AZV  HAF   CAF  NAG   106.83  3.000
 AZV  CAH   CAF  NAG   114.11  3.000
 AZV  HAF   CAF  CAE   108.29  3.000
 AZV  CAH   CAF  CAE   111.65  3.000
 AZV  NAG   CAF  CAE   107.61  3.000
 AZV  HNAA  NAG  HNAG  106.00  3.000
 AZV  HNAA  NAG  CAF   110.11  3.000
 AZV  HNAG  NAG  CAF   109.96  3.000
 AZV  HAHA  CAH  HAH   106.73  3.000
 AZV  HAHA  CAH  CAI   110.73  3.000
 AZV  HAH   CAH  CAI   108.43  3.000
 AZV  HAHA  CAH  CAF   109.19  3.000
 AZV  HAH   CAH  CAF   110.26  3.000
 AZV  CAI   CAH  CAF   111.39  3.000
 AZV  CAP   CAI  CAJ   116.64  3.000
 AZV  CAP   CAI  CAH   123.07  3.000
 AZV  CAJ   CAI  CAH   120.26  3.000
 AZV  HAJ   CAJ  CAK   118.89  3.000
 AZV  HAJ   CAJ  CAI   119.94  3.000
 AZV  CAK   CAJ  CAI   121.17  3.000
 AZV  CAM   CAK  FAL   119.23  3.000
 AZV  CAM   CAK  CAJ   120.28  3.000
 AZV  FAL   CAK  CAJ   120.49  3.000
 AZV  CAO   CAM  FAN   120.16  3.000
 AZV  CAO   CAM  CAK   120.30  3.000
 AZV  FAN   CAM  CAK   119.53  3.000
 AZV  HAO   CAO  CAP   121.10  3.000
 AZV  HAO   CAO  CAM   120.72  3.000
 AZV  CAP   CAO  CAM   118.18  3.000
 AZV  FAQ   CAP  CAO   117.40  3.000
 AZV  FAQ   CAP  CAI   119.17  3.000
 AZV  CAO   CAP  CAI   123.43  3.000
 AZV  NAT   CAR  OAS   125.25  3.000
 AZV  NAT   CAR  CAA   113.05  3.000
 AZV  OAS   CAR  CAA   121.21  3.000
 AZV  HNAT  NAT  CAU   116.56  3.000
 AZV  HNAT  NAT  CAR   118.09  3.000
 AZV  CAU   NAT  CAR   124.75  3.000
 AZV  HAV   CAV  CBD   118.44  3.000
 AZV  HAV   CAV  CAW   119.65  3.000
 AZV  CBD   CAV  CAW   121.91  3.000
 AZV  CAX   CAW  CAV   117.62  3.000
 AZV  CAX   CAW  CAU   121.11  3.000
 AZV  CAV   CAW  CAU   121.23  3.000
 AZV  HAX   CAX  CAY   119.05  3.000
 AZV  HAX   CAX  CAW   119.73  3.000
 AZV  CAY   CAX  CAW   121.22  3.000
 AZV  HAY   CAY  CAZ   119.33  3.000
 AZV  HAY   CAY  CAX   119.55  3.000
 AZV  CAZ   CAY  CAX   121.11  3.000
 AZV  CBD   CAZ  CAY   117.82  3.000
 AZV  CBD   CAZ  N     123.03  3.000
 AZV  CAY   CAZ  N     119.12  3.000
 AZV  HBAA  CBA  HBA   107.33  3.000
 AZV  HBAA  CBA  CBB   110.33  3.000
 AZV  HBA   CBA  CBB   111.74  3.000
 AZV  HBAA  CBA  NAB   108.43  3.000
 AZV  HBA   CBA  NAB   112.22  3.000
 AZV  CBB   CBA  NAB   106.76  3.000
 AZV  HBBA  CBB  HBB   108.60  3.000
 AZV  HBBA  CBB  SBC   110.95  3.000
 AZV  HBB   CBB  SBC   108.75  3.000
 AZV  HBBA  CBB  CBA   111.22  3.000
 AZV  HBB   CBB  CBA   111.14  3.000
 AZV  SBC   CBB  CBA   106.15  3.000
 AZV  CBB   SBC  CAA    90.42  3.000
 AZV  HBD   CBD  CAZ   121.29  3.000
 AZV  HBD   CBD  CAV   118.43  3.000
 AZV  CAZ   CBD  CAV   120.29  3.000
 AZV  HG1B  CG1  HG1A  107.94  3.000
 AZV  HG1B  CG1  HG1   107.80  3.000
 AZV  HG1A  CG1  HG1   107.67  3.000
 AZV  HG1B  CG1  CB    111.44  3.000
 AZV  HG1A  CG1  CB    111.62  3.000
 AZV  HG1   CG1  CB    110.21  3.000
 AZV  HG2B  CG2  HG2A  107.77  3.000
 AZV  HG2B  CG2  HG2   106.46  3.000
 AZV  HG2A  CG2  HG2   107.50  3.000
 AZV  HG2B  CG2  CB    112.00  3.000
 AZV  HG2A  CG2  CB    112.88  3.000
 AZV  HG2   CG2  CB    109.93  3.000
 AZV  HOXT  OXT  C     109.89  3.000
 AZV  HAUA  CAU  HAU   106.92  3.000
 AZV  HAUA  CAU  CAW   109.91  3.000
 AZV  HAU   CAU  CAW   111.32  3.000
 AZV  HAUA  CAU  NAT   108.87  3.000
 AZV  HAU   CAU  NAT   107.83  3.000
 AZV  CAW   CAU  NAT   111.83  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_35  CAY   CAZ  N    CA    180.00   0.0  0
 AZV  CONST_36  CBD   CAZ  N    CA      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  CONST_41  HOXT  OXT  C    O       0.00   0.0  0
 AZV  Var_01    CBB   CBA  NAB  CAA    51.99  30.0  1
 AZV  Var_02    CBA   CBB  SBC  CAA    -0.09  30.0  1
 AZV  Var_03    SBC   CBB  CBA  NAB   -28.62  30.0  1
 AZV  Var_04    CAJ   CAI  CAH  CAF    76.32  30.0  2
 AZV  Var_05    CAV   CAW  CAU  NAT  -101.97  30.0  2
 AZV  Var_06    CAF   CAE  CAC  NAB  -164.90  30.0  3
 AZV  Var_07    CAW   CAU  NAT  CAR  -115.27  30.0  3
 AZV  Var_08    HG1   CG1  CB   CA    175.67  30.0  3
 AZV  Var_09    HG2   CG2  CB   CA   -171.40  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
 AZV  plan-6  HOXT  0.020

