# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 15:18:45 2020
#   Inital geometry file: a 212 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NO)C(=O)[C@H](Cc4[nH]cnc4)NC(=O)OCc5ccccc5
#
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
 BD6  BD6  N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tryptophanamide  ligand  85  48  .  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_BD6
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
 BD6  CD2   C  CR56  0   0.023  -2.5100   2.1997  -1.0729
 BD6  CE3   C  CR16  0  -0.375  -3.1848   1.7349  -2.2091
 BD6  CZ3   C  CR16  0  -0.278  -2.4538   1.3988  -3.3312
 BD6  CH2   C  CR16  0  -0.303  -1.0522   1.5118  -3.3437
 BD6  CZ2   C  CR16  0  -0.311  -0.3576   1.9542  -2.2338
 BD6  CE2   C  CR56  0   0.336  -1.1003   2.2924  -1.1025
 BD6  NE1   N  NR15  0  -0.682  -0.7017   2.7738   0.1087
 BD6  CD1   C  CR15  0  -0.053  -1.7955   2.9863   0.8950
 BD6  CG    C  CR5   0  -0.007  -2.9361   2.6561   0.2164
 BD6  CB    C  CH2   0  -0.542  -4.3354   2.6336   0.7338
 BD6  CA    C  CH1   0  -0.216  -4.5845   1.3988   1.6344
 BD6  C     C  C     0   0.532  -6.0794   1.1603   1.7756
 BD6  O     O  O     0  -0.471  -6.7300   0.6195   0.8993
 BD6  NBC   N  NH1   0  -0.368  -6.5866   1.6174   2.9269
 BD6  OAF   O  OH1   0  -0.539  -7.9319   1.6638   3.1169
 BD6  N     N  NH1   0  -0.642  -3.9769   0.2172   1.0742
 BD6  CBK   C  C     0   0.603  -2.7737  -0.2254   1.4795
 BD6  OAD   O  O     0  -0.463  -2.2385   0.1263   2.5146
 BD6  CBU   C  CH1   0  -0.258  -2.0237  -1.1760   0.5281
 BD6  CAZ   C  CH2   0  -0.565  -2.8786  -1.9803  -0.4637
 BD6  CBN   C  CR6   0   0.144  -2.0222  -2.7513  -1.4285
 BD6  CAQ   C  CR16  0  -0.297  -1.6275  -4.0598  -1.1662
 BD6  CAK   C  CR16  0  -0.239  -0.7990  -4.7398  -2.0501
 BD6  CAH   C  CR16  0  -0.263  -0.3570  -4.1207  -3.2116
 BD6  CAL   C  CR16  0  -0.260  -0.7532  -2.8180  -3.4880
 BD6  CAR   C  CR16  0  -0.320  -1.5780  -2.1407  -2.6002
 BD6  NBV   N  NT    0  -0.426  -1.1647  -2.0230   1.3257
 BD6  CAA   C  CH3   0  -0.552  -1.8284  -2.9192   2.2632
 BD6  CBL   C  C     0   0.585   0.1711  -1.9000   1.4632
 BD6  OAE   O  O     0  -0.492   0.7815  -2.5361   2.3108
 BD6  CBT   C  CH1   0  -0.227   0.9838  -1.0579   0.4817
 BD6  CAY   C  CH2   0  -0.537   1.5334  -2.0173  -0.6028
 BD6  CBO   C  CR5   0   0.307   2.4444  -1.3243  -1.5443
 BD6  CAV   C  CR15  0  -0.250   3.8035  -1.1701  -1.5390
 BD6  NBF   N  N     0  -0.441   4.1997  -0.3406  -2.5500
 BD6  CAS   C  CR15  0   0.087   3.0983   0.0085  -3.1636
 BD6  NBB   N  NR15  0  -0.610   2.0170  -0.5657  -2.5977
 BD6  NBD   N  NH1   0  -0.646   2.0616  -0.4272   1.2024
 BD6  CBI   C  C     0   0.784   2.6210   0.7208   0.7547
 BD6  OAB   O  O     0  -0.508   2.0862   1.5174   0.0106
 BD6  OBH   O  O2    0  -0.474   3.8384   0.8885   1.2729
 BD6  CAX   C  CH2   0  -0.250   4.5880   2.0284   0.8301
 BD6  CBM   C  CR6   0   0.080   6.0385   1.7108   1.0256
 BD6  CAO   C  CR16  0  -0.298   6.7208   0.9691   0.0634
 BD6  CAI   C  CR16  0  -0.244   8.0591   0.6499   0.2410
 BD6  CAG   C  CR16  0  -0.261   8.7295   1.0714   1.3833
 BD6  CAJ   C  CR16  0  -0.243   8.0570   1.8135   2.3447
 BD6  CAP   C  CR16  0  -0.292   6.7159   2.1287   2.1659
 BD6  HE3   H  HCR6  0   0.243  -4.2654   1.6513  -2.2166
 BD6  HZ3   H  HCR6  0   0.255  -2.9625   1.0439  -4.2183
 BD6  HH2   H  HCR6  0   0.255  -0.5109   1.2591  -4.2473
 BD6  HZ2   H  HCR6  0   0.267   0.7197   2.0497  -2.2416
 BD6  HNE1  H  HNR5  0   0.409   0.2571   2.8671   0.4024
 BD6  HD1   H  HCR5  0   0.281  -1.6801   3.3500   1.9040
 BD6  HB    H  HCH2  0   0.272  -4.5699   3.5317   1.3086
 BD6  HBA   H  HCH2  0   0.259  -5.0328   2.6139  -0.1080
 BD6  HA    H  HCH1  0   0.294  -4.1262   1.5775   2.6067
 BD6  HNBC  H  HNH1  0   0.423  -6.0354   2.1181   3.6095
 BD6  HOAF  H  HOH1  0   0.481  -8.1648   0.8616   3.6030
 BD6  HN    H  HNH1  0   0.402  -4.3580  -0.1016   0.1978
 BD6  HBU   H  HCH1  0   0.295  -1.4178  -0.4949  -0.0753
 BD6  HAZ   H  HCH2  0   0.280  -3.5668  -2.6460   0.0605
 BD6  HAZA  H  HCH2  0   0.267  -3.4921  -1.2863  -1.0423
 BD6  HAQ   H  HCR6  0   0.250  -1.9720  -4.5581  -0.2678
 BD6  HAK   H  HCR6  0   0.259  -0.4989  -5.7560  -1.8302
 BD6  HAH   H  HCR6  0   0.260   0.2880  -4.6514  -3.8996
 BD6  HAL   H  HCR6  0   0.260  -0.4248  -2.3328  -4.3987
 BD6  HAR   H  HCR6  0   0.276  -1.8884  -1.1253  -2.8201
 BD6  HAA   H  HCH3  0   0.256  -1.5236  -3.9524   2.1007
 BD6  HAAA  H  HCH3  0   0.261  -1.6137  -2.6500   3.2958
 BD6  HAAB  H  HCH3  0   0.252  -2.9044  -2.8639   2.1207
 BD6  HBT   H  HCH1  0   0.284   0.4040  -0.2687   0.0093
 BD6  HAY   H  HCH2  0   0.276   2.0829  -2.8211  -0.1090
 BD6  HAYA  H  HCH2  0   0.287   0.7013  -2.4833  -1.1315
 BD6  HAV   H  HCR5  0   0.254   4.5073  -1.6156  -0.8519
 BD6  HAS   H  HCR5  0   0.280   3.0255   0.6557  -4.0241
 BD6  HNBB  H  HNR5  0   0.400   1.0580  -0.4351  -2.8814
 BD6  HNBD  H  HNH1  0   0.395   2.6478  -1.0447   1.7456
 BD6  HAX   H  HCH2  0   0.252   4.3806   2.2261  -0.2220
 BD6  HAXA  H  HCH2  0   0.250   4.2910   2.9069   1.4073
 BD6  HAO   H  HCR6  0   0.262   6.2031   0.6479  -0.8343
 BD6  HAI   H  HCR6  0   0.258   8.5810   0.0758  -0.5136
 BD6  HAG   H  HCR6  0   0.258   9.7744   0.8253   1.5212
 BD6  HAJ   H  HCR6  0   0.258   8.5756   2.1490   3.2334
 BD6  HAP   H  HCR6  0   0.255   6.1943   2.7085   2.9184

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
 BD6  CD2  CE3   aromatic  1.401  0.020  1.401
 BD6  CD2  CE2   aromatic  1.413  0.020  1.413
 BD6  CD2  CG    aromatic  1.433  0.020  1.433
 BD6  CE3  CZ3   aromatic  1.381  0.020  1.381
 BD6  CZ3  CH2   aromatic  1.406  0.020  1.406
 BD6  CH2  CZ2   aromatic  1.382  0.020  1.382
 BD6  CZ2  CE2   aromatic  1.395  0.020  1.395
 BD6  CE2  NE1   aromatic  1.363  0.020  1.363
 BD6  NE1  CD1   aromatic  1.364  0.020  1.364
 BD6  CD1  CG    aromatic  1.368  0.020  1.368
 BD6  CG   CB    single    1.492  0.020  1.492
 BD6  CB   CA    single    1.549  0.020  1.549
 BD6  CA   C     single    1.520  0.020  1.520
 BD6  CA   N     single    1.442  0.020  1.442
 BD6  C    O     double    1.218  0.020  1.218
 BD6  C    NBC   single    1.339  0.020  1.339
 BD6  NBC  OAF   single    1.359  0.020  1.359
 BD6  N    CBK   single    1.345  0.020  1.345
 BD6  CBK  OAD   double    1.217  0.020  1.217
 BD6  CBK  CBU   single    1.540  0.020  1.540
 BD6  CBU  CAZ   single    1.537  0.020  1.537
 BD6  CBU  NBV   single    1.446  0.020  1.446
 BD6  CAZ  CBN   single    1.503  0.020  1.503
 BD6  CBN  CAQ   aromatic  1.392  0.020  1.392
 BD6  CBN  CAR   aromatic  1.394  0.020  1.394
 BD6  CAQ  CAK   aromatic  1.389  0.020  1.389
 BD6  CAK  CAH   aromatic  1.388  0.020  1.388
 BD6  CAH  CAL   aromatic  1.389  0.020  1.389
 BD6  CAL  CAR   aromatic  1.388  0.020  1.388
 BD6  NBV  CAA   single    1.457  0.020  1.457
 BD6  NBV  CBL   single    1.348  0.020  1.348
 BD6  CBL  OAE   double    1.223  0.020  1.223
 BD6  CBL  CBT   single    1.527  0.020  1.527
 BD6  CBT  CAY   single    1.549  0.020  1.549
 BD6  CBT  NBD   single    1.442  0.020  1.442
 BD6  CAY  CBO   single    1.482  0.020  1.482
 BD6  CBO  CAV   aromatic  1.368  0.020  1.368
 BD6  CBO  NBB   aromatic  1.367  0.020  1.367
 BD6  CAV  NBF   aromatic  1.366  0.020  1.366
 BD6  NBF  CAS   aromatic  1.308  0.020  1.308
 BD6  CAS  NBB   aromatic  1.349  0.020  1.349
 BD6  NBD  CBI   single    1.353  0.020  1.353
 BD6  CBI  OAB   double    1.214  0.020  1.214
 BD6  CBI  OBH   single    1.334  0.020  1.334
 BD6  OBH  CAX   single    1.434  0.020  1.434
 BD6  CAX  CBM   single    1.498  0.020  1.498
 BD6  CBM  CAO   aromatic  1.393  0.020  1.393
 BD6  CBM  CAP   aromatic  1.391  0.020  1.391
 BD6  CAO  CAI   aromatic  1.387  0.020  1.387
 BD6  CAI  CAG   aromatic  1.390  0.020  1.390
 BD6  CAG  CAJ   aromatic  1.388  0.020  1.388
 BD6  CAJ  CAP   aromatic  1.389  0.020  1.389
 BD6  CE3  HE3   single    0.930  0.020  1.080
 BD6  CZ3  HZ3   single    0.930  0.020  1.080
 BD6  CH2  HH2   single    0.930  0.020  1.080
 BD6  CZ2  HZ2   single    0.930  0.020  1.080
 BD6  NE1  HNE1  single    0.860  0.020  1.020
 BD6  CD1  HD1   single    0.930  0.020  1.080
 BD6  CB   HB    single    0.970  0.020  1.090
 BD6  CB   HBA   single    0.970  0.020  1.090
 BD6  CA   HA    single    0.970  0.020  1.090
 BD6  NBC  HNBC  single    0.860  0.020  1.020
 BD6  OAF  HOAF  single    0.850  0.020  0.980
 BD6  N    HN    single    0.860  0.020  1.020
 BD6  CBU  HBU   single    0.970  0.020  1.090
 BD6  CAZ  HAZ   single    0.970  0.020  1.090
 BD6  CAZ  HAZA  single    0.970  0.020  1.090
 BD6  CAQ  HAQ   single    0.930  0.020  1.080
 BD6  CAK  HAK   single    0.930  0.020  1.080
 BD6  CAH  HAH   single    0.930  0.020  1.080
 BD6  CAL  HAL   single    0.930  0.020  1.080
 BD6  CAR  HAR   single    0.930  0.020  1.080
 BD6  CAA  HAA   single    0.970  0.020  1.090
 BD6  CAA  HAAA  single    0.970  0.020  1.090
 BD6  CAA  HAAB  single    0.970  0.020  1.090
 BD6  CBT  HBT   single    0.970  0.020  1.090
 BD6  CAY  HAY   single    0.970  0.020  1.090
 BD6  CAY  HAYA  single    0.970  0.020  1.090
 BD6  CAV  HAV   single    0.930  0.020  1.080
 BD6  CAS  HAS   single    0.930  0.020  1.080
 BD6  NBB  HNBB  single    0.860  0.020  1.020
 BD6  NBD  HNBD  single    0.890  0.020  1.040
 BD6  CAX  HAX   single    0.970  0.020  1.090
 BD6  CAX  HAXA  single    0.970  0.020  1.090
 BD6  CAO  HAO   single    0.930  0.020  1.080
 BD6  CAI  HAI   single    0.930  0.020  1.080
 BD6  CAG  HAG   single    0.930  0.020  1.080
 BD6  CAJ  HAJ   single    0.930  0.020  1.080
 BD6  CAP  HAP   single    0.930  0.020  1.080

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
 BD6  CG    CD2  CE2   107.14  3.000
 BD6  CG    CD2  CE3   133.82  3.000
 BD6  CE2   CD2  CE3   119.03  3.000
 BD6  HE3   CE3  CZ3   120.23  3.000
 BD6  HE3   CE3  CD2   120.76  3.000
 BD6  CZ3   CE3  CD2   119.01  3.000
 BD6  HZ3   CZ3  CH2   119.17  3.000
 BD6  HZ3   CZ3  CE3   119.81  3.000
 BD6  CH2   CZ3  CE3   121.02  3.000
 BD6  HH2   CH2  CZ2   119.56  3.000
 BD6  HH2   CH2  CZ3   119.13  3.000
 BD6  CZ2   CH2  CZ3   121.30  3.000
 BD6  HZ2   CZ2  CE2   120.99  3.000
 BD6  HZ2   CZ2  CH2   121.54  3.000
 BD6  CE2   CZ2  CH2   117.47  3.000
 BD6  NE1   CE2  CZ2   130.59  3.000
 BD6  NE1   CE2  CD2   107.24  3.000
 BD6  CZ2   CE2  CD2   122.16  3.000
 BD6  HNE1  NE1  CD1   125.53  3.000
 BD6  HNE1  NE1  CE2   124.77  3.000
 BD6  CD1   NE1  CE2   109.44  3.000
 BD6  HD1   CD1  CG    129.40  3.000
 BD6  HD1   CD1  NE1   120.39  3.000
 BD6  CG    CD1  NE1   110.20  3.000
 BD6  CB    CG   CD1   127.86  3.000
 BD6  CB    CG   CD2   125.89  3.000
 BD6  CD1   CG   CD2   105.98  3.000
 BD6  HBA   CB   HB    106.45  3.000
 BD6  HBA   CB   CA    109.32  3.000
 BD6  HB    CB   CA    108.38  3.000
 BD6  HBA   CB   CG    109.36  3.000
 BD6  HB    CB   CG    111.82  3.000
 BD6  CA    CB   CG    111.38  3.000
 BD6  HA    CA   N     107.69  3.000
 BD6  HA    CA   C     110.88  3.000
 BD6  N     CA   C     108.78  3.000
 BD6  HA    CA   CB    108.69  3.000
 BD6  N     CA   CB    111.09  3.000
 BD6  C     CA   CB    109.71  3.000
 BD6  NBC   C    O     124.62  3.000
 BD6  NBC   C    CA    113.51  3.000
 BD6  O     C    CA    121.87  3.000
 BD6  HNBC  NBC  OAF   115.38  3.000
 BD6  HNBC  NBC  C     122.94  3.000
 BD6  OAF   NBC  C     120.45  3.000
 BD6  HOAF  OAF  NBC   106.29  3.000
 BD6  HN    N    CBK   119.78  3.000
 BD6  HN    N    CA    115.96  3.000
 BD6  CBK   N    CA    121.98  3.000
 BD6  CBU   CBK  OAD   119.32  3.000
 BD6  CBU   CBK  N     116.92  3.000
 BD6  OAD   CBK  N     123.69  3.000
 BD6  HBU   CBU  NBV   109.88  3.000
 BD6  HBU   CBU  CAZ   106.15  3.000
 BD6  NBV   CBU  CAZ   112.33  3.000
 BD6  HBU   CBU  CBK   103.08  3.000
 BD6  NBV   CBU  CBK   108.06  3.000
 BD6  CAZ   CBU  CBK   116.80  3.000
 BD6  HAZA  CAZ  HAZ   106.72  3.000
 BD6  HAZA  CAZ  CBN   107.82  3.000
 BD6  HAZ   CAZ  CBN   110.78  3.000
 BD6  HAZA  CAZ  CBU   108.78  3.000
 BD6  HAZ   CAZ  CBU   111.10  3.000
 BD6  CBN   CAZ  CBU   111.46  3.000
 BD6  CAR   CBN  CAQ   118.68  3.000
 BD6  CAR   CBN  CAZ   119.77  3.000
 BD6  CAQ   CBN  CAZ   121.53  3.000
 BD6  HAQ   CAQ  CAK   119.48  3.000
 BD6  HAQ   CAQ  CBN   119.90  3.000
 BD6  CAK   CAQ  CBN   120.62  3.000
 BD6  HAK   CAK  CAH   120.03  3.000
 BD6  HAK   CAK  CAQ   119.71  3.000
 BD6  CAH   CAK  CAQ   120.26  3.000
 BD6  HAH   CAH  CAL   120.22  3.000
 BD6  HAH   CAH  CAK   120.20  3.000
 BD6  CAL   CAH  CAK   119.58  3.000
 BD6  HAL   CAL  CAR   119.96  3.000
 BD6  HAL   CAL  CAH   120.06  3.000
 BD6  CAR   CAL  CAH   119.98  3.000
 BD6  HAR   CAR  CAL   119.82  3.000
 BD6  HAR   CAR  CBN   119.30  3.000
 BD6  CAL   CAR  CBN   120.88  3.000
 BD6  CBL   NBV  CAA   116.22  3.000
 BD6  CBL   NBV  CBU   126.24  3.000
 BD6  CAA   NBV  CBU   116.40  3.000
 BD6  HAAB  CAA  HAAA  107.89  3.000
 BD6  HAAB  CAA  HAA   107.80  3.000
 BD6  HAAA  CAA  HAA   108.71  3.000
 BD6  HAAB  CAA  NBV   109.59  3.000
 BD6  HAAA  CAA  NBV   111.62  3.000
 BD6  HAA   CAA  NBV   111.10  3.000
 BD6  CBT   CBL  OAE   117.81  3.000
 BD6  CBT   CBL  NBV   120.79  3.000
 BD6  OAE   CBL  NBV   121.17  3.000
 BD6  HBT   CBT  NBD   107.35  3.000
 BD6  HBT   CBT  CAY   109.55  3.000
 BD6  NBD   CBT  CAY   110.84  3.000
 BD6  HBT   CBT  CBL   113.31  3.000
 BD6  NBD   CBT  CBL   108.53  3.000
 BD6  CAY   CBT  CBL   107.29  3.000
 BD6  HAYA  CAY  HAY   106.79  3.000
 BD6  HAYA  CAY  CBO   111.15  3.000
 BD6  HAY   CAY  CBO   108.79  3.000
 BD6  HAYA  CAY  CBT   109.48  3.000
 BD6  HAY   CAY  CBT   108.54  3.000
 BD6  CBO   CAY  CBT   111.92  3.000
 BD6  NBB   CBO  CAV   104.55  3.000
 BD6  NBB   CBO  CAY   123.84  3.000
 BD6  CAV   CBO  CAY   131.38  3.000
 BD6  HAV   CAV  NBF   122.16  3.000
 BD6  HAV   CAV  CBO   127.12  3.000
 BD6  NBF   CAV  CBO   110.71  3.000
 BD6  CAS   NBF  CAV   105.36  3.000
 BD6  HAS   CAS  NBB   122.39  3.000
 BD6  HAS   CAS  NBF   126.22  3.000
 BD6  NBB   CAS  NBF   111.38  3.000
 BD6  HNBB  NBB  CAS   126.10  3.000
 BD6  HNBB  NBB  CBO   125.88  3.000
 BD6  CAS   NBB  CBO   108.00  3.000
 BD6  HNBD  NBD  CBI   117.18  3.000
 BD6  HNBD  NBD  CBT   115.80  3.000
 BD6  CBI   NBD  CBT   120.98  3.000
 BD6  OBH   CBI  OAB   123.89  3.000
 BD6  OBH   CBI  NBD   110.82  3.000
 BD6  OAB   CBI  NBD   125.26  3.000
 BD6  CAX   OBH  CBI   117.19  3.000
 BD6  HAXA  CAX  HAX   108.20  3.000
 BD6  HAXA  CAX  CBM   111.40  3.000
 BD6  HAX   CAX  CBM   110.40  3.000
 BD6  HAXA  CAX  OBH   109.51  3.000
 BD6  HAX   CAX  OBH   110.03  3.000
 BD6  CBM   CAX  OBH   107.29  3.000
 BD6  CAP   CBM  CAO   119.19  3.000
 BD6  CAP   CBM  CAX   121.00  3.000
 BD6  CAO   CBM  CAX   119.80  3.000
 BD6  HAO   CAO  CAI   119.88  3.000
 BD6  HAO   CAO  CBM   119.69  3.000
 BD6  CAI   CAO  CBM   120.43  3.000
 BD6  HAI   CAI  CAG   120.08  3.000
 BD6  HAI   CAI  CAO   119.87  3.000
 BD6  CAG   CAI  CAO   120.05  3.000
 BD6  HAG   CAG  CAJ   120.07  3.000
 BD6  HAG   CAG  CAI   120.09  3.000
 BD6  CAJ   CAG  CAI   119.84  3.000
 BD6  HAJ   CAJ  CAP   119.86  3.000
 BD6  HAJ   CAJ  CAG   120.15  3.000
 BD6  CAP   CAJ  CAG   119.99  3.000
 BD6  HAP   CAP  CAJ   119.78  3.000
 BD6  HAP   CAP  CBM   119.72  3.000
 BD6  CAJ   CAP  CBM   120.50  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
 BD6  CONST_01  CH2   CZ3  CE3  CD2     0.00   0.0  0
 BD6  CONST_02  CH2   CZ2  CE2  CD2     0.00   0.0  0
 BD6  CONST_03  CD1   NE1  CE2  CD2     0.00   0.0  0
 BD6  CONST_04  NE1   CD1  CG   CD2     0.00   0.0  0
 BD6  CONST_05  CZ2   CE2  CD2  CE3     0.00   0.0  0
 BD6  CONST_06  NE1   CE2  CD2  CE3   180.00   0.0  0
 BD6  CONST_07  CD1   CG   CD2  CE3   180.00   0.0  0
 BD6  CONST_08  CZ2   CH2  CZ3  CE3     0.00   0.0  0
 BD6  CONST_09  CE2   CD2  CE3  CZ3     0.00   0.0  0
 BD6  CONST_10  CG    CD2  CE3  CZ3   180.00   0.0  0
 BD6  CONST_11  CE2   CZ2  CH2  CZ3     0.00   0.0  0
 BD6  CONST_12  NE1   CE2  CZ2  CH2   180.00   0.0  0
 BD6  CONST_13  CG    CD2  CE2  CZ2   180.00   0.0  0
 BD6  CONST_14  CD1   NE1  CE2  CZ2   180.00   0.0  0
 BD6  CONST_15  CD1   CG   CD2  CE2     0.00   0.0  0
 BD6  CONST_16  CG    CD1  NE1  CE2     0.00   0.0  0
 BD6  CONST_17  CG    CD2  CE2  NE1     0.00   0.0  0
 BD6  CONST_18  CAH   CAK  CAQ  CBN     0.00   0.0  0
 BD6  CONST_19  CAH   CAL  CAR  CBN     0.00   0.0  0
 BD6  CONST_20  CAL   CAR  CBN  CAQ     0.00   0.0  0
 BD6  CONST_21  CAL   CAH  CAK  CAQ     0.00   0.0  0
 BD6  CONST_22  CAR   CBN  CAQ  CAK     0.00   0.0  0
 BD6  CONST_23  CAR   CAL  CAH  CAK     0.00   0.0  0
 BD6  CONST_24  CAS   NBF  CAV  CBO     0.00   0.0  0
 BD6  CONST_25  NBF   CAS  NBB  CBO     0.00   0.0  0
 BD6  CONST_26  CAS   NBB  CBO  CAV     0.00   0.0  0
 BD6  CONST_27  NBB   CAS  NBF  CAV     0.00   0.0  0
 BD6  CONST_28  NBB   CBO  CAV  NBF     0.00   0.0  0
 BD6  CONST_29  CAG   CAI  CAO  CBM     0.00   0.0  0
 BD6  CONST_30  CAG   CAJ  CAP  CBM     0.00   0.0  0
 BD6  CONST_31  CAJ   CAP  CBM  CAO     0.00   0.0  0
 BD6  CONST_32  CAJ   CAG  CAI  CAO     0.00   0.0  0
 BD6  CONST_33  CAP   CBM  CAO  CAI     0.00   0.0  0
 BD6  CONST_34  CAP   CAJ  CAG  CAI     0.00   0.0  0
 BD6  CONST_35  CB    CG   CD2  CE3     0.00   0.0  0
 BD6  CONST_36  CB    CG   CD2  CE2   180.00   0.0  0
 BD6  CONST_37  CB    CG   CD1  NE1   180.00   0.0  0
 BD6  CONST_38  CAK   CAQ  CBN  CAZ   180.00   0.0  0
 BD6  CONST_39  CAL   CAR  CBN  CAZ   180.00   0.0  0
 BD6  CONST_40  NBF   CAV  CBO  CAY   180.00   0.0  0
 BD6  CONST_41  CAS   NBB  CBO  CAY   180.00   0.0  0
 BD6  CONST_42  CAI   CAO  CBM  CAX   180.00   0.0  0
 BD6  CONST_43  CAJ   CAP  CBM  CAX   180.00   0.0  0
 BD6  CONST_44  HZ3   CZ3  CE3  CD2   180.00   0.0  0
 BD6  CONST_45  HZ2   CZ2  CE2  CD2   180.00   0.0  0
 BD6  CONST_46  HNE1  NE1  CE2  CD2   180.00   0.0  0
 BD6  CONST_47  HD1   CD1  CG   CD2   180.00   0.0  0
 BD6  CONST_48  HH2   CH2  CZ3  CE3   180.00   0.0  0
 BD6  CONST_49  HE3   CE3  CZ3  CH2   180.00   0.0  0
 BD6  CONST_50  HAK   CAK  CAQ  CBN   180.00   0.0  0
 BD6  CONST_51  HAL   CAL  CAR  CBN   180.00   0.0  0
 BD6  CONST_52  HAR   CAR  CBN  CAQ   180.00   0.0  0
 BD6  CONST_53  HAH   CAH  CAK  CAQ   180.00   0.0  0
 BD6  CONST_54  HAQ   CAQ  CAK  CAH   180.00   0.0  0
 BD6  CONST_55  HAS   CAS  NBB  CBO   180.00   0.0  0
 BD6  CONST_56  HNBB  NBB  CBO  CAV   180.00   0.0  0
 BD6  CONST_57  HAV   CAV  NBF  CAS   180.00   0.0  0
 BD6  CONST_58  HAI   CAI  CAO  CBM   180.00   0.0  0
 BD6  CONST_59  HAJ   CAJ  CAP  CBM   180.00   0.0  0
 BD6  CONST_60  HAP   CAP  CBM  CAO   180.00   0.0  0
 BD6  CONST_61  HAG   CAG  CAI  CAO   180.00   0.0  0
 BD6  CONST_62  HAO   CAO  CAI  CAG   180.00   0.0  0
 BD6  CONST_63  OAF   NBC  C    CA    180.00   0.0  0
 BD6  CONST_66  OAF   NBC  C    O       0.00   0.0  0
 BD6  CONST_67  OAE   CBL  NBV  CBU   180.00   0.0  0
 BD6  CONST_69  OAE   CBL  NBV  CAA     0.00   0.0  0
 BD6  CONST_70  CBT   CBL  NBV  CAA   180.00   0.0  0
 BD6  CONST_71  HNBC  NBC  C    CA      0.00   0.0  0
 BD6  CONST_72  HN    N    CBK  OAD   180.00   0.0  0
 BD6  Var_01    CA    CB   CG   CD2    97.89  30.0  2
 BD6  Var_02    CAQ   CBN  CAZ  CBU    91.54  30.0  2
 BD6  Var_03    CAV   CBO  CAY  CBT    92.75  30.0  2
 BD6  Var_04    CAO   CBM  CAX  OBH    82.95  30.0  2
 BD6  Var_05    CBM   CAX  OBH  CBI  -155.42  30.0  3
 BD6  Var_06    OAB   CBI  NBD  CBT    22.73  30.0  2
 BD6  Var_07    HAA   CAA  NBV  CBU   125.00  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
 BD6  chir_01  CA   CB   C    N    negativ
 BD6  chir_02  CBU  NBV  CBK  CAZ  positiv
 BD6  chir_03  CBT  NBD  CAY  CBL  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
 BD6  plan-1  CAY   0.020
 BD6  plan-1  CBO   0.020
 BD6  plan-1  CAV   0.020
 BD6  plan-1  NBF   0.020
 BD6  plan-1  CAS   0.020
 BD6  plan-1  NBB   0.020
 BD6  plan-1  HAV   0.020
 BD6  plan-1  HAS   0.020
 BD6  plan-1  HNBB  0.020
 BD6  plan-2  NBD   0.020
 BD6  plan-2  CBI   0.020
 BD6  plan-2  OAB   0.020
 BD6  plan-2  OBH   0.020
 BD6  plan-3  CAZ   0.020
 BD6  plan-3  CBN   0.020
 BD6  plan-3  CAQ   0.020
 BD6  plan-3  CAK   0.020
 BD6  plan-3  CAH   0.020
 BD6  plan-3  CAL   0.020
 BD6  plan-3  CAR   0.020
 BD6  plan-3  HAQ   0.020
 BD6  plan-3  HAK   0.020
 BD6  plan-3  HAH   0.020
 BD6  plan-3  HAL   0.020
 BD6  plan-3  HAR   0.020
 BD6  plan-4  CAX   0.020
 BD6  plan-4  CBM   0.020
 BD6  plan-4  CAO   0.020
 BD6  plan-4  CAI   0.020
 BD6  plan-4  CAG   0.020
 BD6  plan-4  CAJ   0.020
 BD6  plan-4  CAP   0.020
 BD6  plan-4  HAO   0.020
 BD6  plan-4  HAI   0.020
 BD6  plan-4  HAG   0.020
 BD6  plan-4  HAJ   0.020
 BD6  plan-4  HAP   0.020
 BD6  plan-5  CD2   0.020
 BD6  plan-5  CE3   0.020
 BD6  plan-5  CZ3   0.020
 BD6  plan-5  CH2   0.020
 BD6  plan-5  CZ2   0.020
 BD6  plan-5  CE2   0.020
 BD6  plan-5  NE1   0.020
 BD6  plan-5  CD1   0.020
 BD6  plan-5  CG    0.020
 BD6  plan-5  CB    0.020
 BD6  plan-5  HE3   0.020
 BD6  plan-5  HZ3   0.020
 BD6  plan-5  HH2   0.020
 BD6  plan-5  HZ2   0.020
 BD6  plan-5  HNE1  0.020
 BD6  plan-5  HD1   0.020
 BD6  plan-6  CA    0.020
 BD6  plan-6  C     0.020
 BD6  plan-6  O     0.020
 BD6  plan-6  NBC   0.020
 BD6  plan-6  OAF   0.020
 BD6  plan-6  HNBC  0.020
 BD6  plan-7  CA    0.020
 BD6  plan-7  N     0.020
 BD6  plan-7  CBK   0.020
 BD6  plan-7  OAD   0.020
 BD6  plan-7  CBU   0.020
 BD6  plan-7  HN    0.020
 BD6  plan-8  CBU   0.020
 BD6  plan-8  NBV   0.020
 BD6  plan-8  CAA   0.020
 BD6  plan-8  CBL   0.020
 BD6  plan-8  OAE   0.020
 BD6  plan-8  CBT   0.020

