# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 17:34:49 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NO)C(=O)[C@H](Cc3[nH]cnc3)NC(=O)OCc4ccccc4
#
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
 BD7  BD7  N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide  ligand  82  46  .  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_BD7
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
 BD7  CD1   C  CR16  0  -0.302   3.3412   2.0254   1.5948
 BD7  CE1   C  CR16  0  -0.330   2.1398   1.8125   2.2533
 BD7  CZ    C  CR6   0   0.314   0.9366   2.1142   1.6197
 BD7  OH    O  OH1   0  -0.672  -0.2129   1.8461   2.2673
 BD7  CE2   C  CR16  0  -0.364   0.9656   2.6786   0.3431
 BD7  CD2   C  CR16  0  -0.267   2.1770   2.8977  -0.2929
 BD7  CG    C  CR6   0   0.090   3.3846   2.5546   0.3079
 BD7  CB    C  CH2   0  -0.519   4.6806   2.6224  -0.4479
 BD7  CA    C  CH1   0  -0.223   4.7177   1.5511  -1.5706
 BD7  C     C  C     0   0.532   6.1606   1.3042  -1.9877
 BD7  O     O  O     0  -0.467   6.8733   0.5037  -1.4115
 BD7  NBC   N  NH1   0  -0.367   6.5648   2.1050  -2.9829
 BD7  OAF   O  OH1   0  -0.540   7.8159   1.9809  -3.5004
 BD7  N     N  NH1   0  -0.640   4.1311   0.3144  -1.1187
 BD7  CBJ   C  C     0   0.596   2.8762  -0.0403  -1.4507
 BD7  OAD   O  O     0  -0.463   2.2734   0.4181  -2.4035
 BD7  CBS   C  CH1   0  -0.253   2.1511  -1.0178  -0.5084
 BD7  CBA   C  CH2   0  -0.569   3.0273  -1.8486   0.4406
 BD7  CBN   C  CR6   0   0.145   2.1965  -2.6254   1.4223
 BD7  CAP   C  CR16  0  -0.299   1.8113  -3.9377   1.1644
 BD7  CAL   C  CR16  0  -0.239   1.0148  -4.6324   2.0660
 BD7  CAI   C  CR16  0  -0.263   0.5935  -4.0229   3.2402
 BD7  CAM   C  CR16  0  -0.255   0.9773  -2.7152   3.5109
 BD7  CAQ   C  CR16  0  -0.308   1.7719  -2.0244   2.6063
 BD7  NBT   N  NT    0  -0.427   1.2649  -1.8380  -1.3035
 BD7  CAA   C  CH3   0  -0.551   1.9014  -2.6843  -2.3049
 BD7  CBK   C  C     0   0.582  -0.0748  -1.7218  -1.3899
 BD7  OAE   O  O     0  -0.490  -0.7051  -2.3092  -2.2581
 BD7  CBR   C  CH1   0  -0.214  -0.8740  -0.9639  -0.3281
 BD7  CAZ   C  CH2   0  -0.533  -1.3749  -2.0125   0.6985
 BD7  CBP   C  CR5   0   0.299  -2.3556  -1.4462   1.6554
 BD7  CAW   C  CR15  0  -0.248  -3.7233  -1.4098   1.6182
 BD7  NBF   N  N     0  -0.440  -4.2165  -0.6761   2.6590
 BD7  CAV   C  CR15  0   0.086  -3.1646  -0.2668   3.3215
 BD7  NBB   N  NR15  0  -0.607  -2.0231  -0.7134   2.7605
 BD7  NBD   N  NH1   0  -0.643  -1.9804  -0.3170  -0.9888
 BD7  CBH   C  C     0   0.816  -2.6216   0.7379  -0.4488
 BD7  OAB   O  O     0  -0.535  -2.1726   1.4830   0.4061
 BD7  OBG   O  O2    0  -0.469  -3.8175   0.9047  -1.0022
 BD7  CAX   C  CH2   0  -0.254  -4.6511   1.9577  -0.4926
 BD7  CBM   C  CR6   0   0.080  -6.0715   1.5675  -0.7625
 BD7  CAN   C  CR16  0  -0.297  -6.7280   0.7000   0.1082
 BD7  CAJ   C  CR16  0  -0.244  -8.0360   0.3121  -0.1421
 BD7  CAH   C  CR16  0  -0.260  -8.7010   0.7901  -1.2654
 BD7  CAK   C  CR16  0  -0.243  -8.0540   1.6574  -2.1349
 BD7  CAO   C  CR16  0  -0.291  -6.7429   2.0417  -1.8839
 BD7  HD1   H  HCR6  0   0.255   4.2666   1.7555   2.0913
 BD7  HE1   H  HCR6  0   0.262   2.1304   1.3972   3.2536
 BD7  HOH   H  HOH1  0   0.485  -0.9559   1.8190   1.6341
 BD7  HE2   H  HCR6  0   0.266   0.0421   2.9434  -0.1565
 BD7  HD2   H  HCR6  0   0.255   2.1727   3.3226  -1.2901
 BD7  HB    H  HCH2  0   0.273   4.8348   3.6032  -0.9027
 BD7  HBA   H  HCH2  0   0.265   5.5110   2.4564   0.2424
 BD7  HA    H  HCH1  0   0.296   4.1271   1.9018  -2.4171
 BD7  HNBC  H  HNH1  0   0.422   5.9265   2.6638  -3.5311
 BD7  HOAF  H  HOH1  0   0.481   8.3628   2.6374  -3.0492
 BD7  HN    H  HNH1  0   0.409   4.5741  -0.1194  -0.3245
 BD7  HBS   H  HCH1  0   0.293   1.5700  -0.3419   0.1256
 BD7  HBAA  H  HCH2  0   0.280   3.6863  -2.5182  -0.1158
 BD7  HBAB  H  HCH2  0   0.269   3.6708  -1.1697   1.0044
 BD7  HAP   H  HCR6  0   0.252   2.1411  -4.4270   0.2555
 BD7  HAL   H  HCR6  0   0.260   0.7230  -5.6518   1.8499
 BD7  HAI   H  HCR6  0   0.260  -0.0270  -4.5642   3.9422
 BD7  HAM   H  HCR6  0   0.263   0.6642  -2.2363   4.4300
 BD7  HAQ   H  HCR6  0   0.253   2.0749  -1.0068   2.8242
 BD7  HAA   H  HCH3  0   0.258   1.5942  -3.7232  -2.1918
 BD7  HAAA  H  HCH3  0   0.261   1.6649  -2.3580  -3.3162
 BD7  HAAB  H  HCH3  0   0.252   2.9807  -2.6419  -2.1833
 BD7  HBR   H  HCH1  0   0.269  -0.2940  -0.1999   0.1825
 BD7  HAZ   H  HCH2  0   0.276  -1.8578  -2.8233   0.1506
 BD7  HAZA  H  HCH2  0   0.289  -0.5189  -2.4451   1.2163
 BD7  HAW   H  HCR5  0   0.254  -4.3679  -1.8749   0.8871
 BD7  HAV   H  HCR5  0   0.278  -3.1704   0.3373   4.2156
 BD7  HNBB  H  HNR5  0   0.404  -1.0909  -0.4955   3.0763
 BD7  HNBD  H  HNH1  0   0.401  -2.5069  -0.8989  -1.6253
 BD7  HAX   H  HCH2  0   0.256  -4.4852   2.0815   0.5776
 BD7  HAXA  H  HCH2  0   0.254  -4.3919   2.8947  -0.9898
 BD7  HAN   H  HCR6  0   0.263  -6.2138   0.3345   0.9909
 BD7  HAJ   H  HCR6  0   0.258  -8.5399  -0.3594   0.5409
 BD7  HAH   H  HCR6  0   0.259  -9.7226   0.4899  -1.4589
 BD7  HAK   H  HCR6  0   0.258  -8.5695   2.0366  -3.0077
 BD7  HAO   H  HCR6  0   0.256  -6.2407   2.7194  -2.5644

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
 BD7  CD1  CE1   aromatic  1.386  0.020  1.386
 BD7  CD1  CG    aromatic  1.392  0.020  1.392
 BD7  CE1  CZ    aromatic  1.393  0.020  1.393
 BD7  CZ   OH    single    1.346  0.020  1.346
 BD7  CZ   CE2   aromatic  1.396  0.020  1.396
 BD7  CE2  CD2   aromatic  1.386  0.020  1.386
 BD7  CD2  CG    aromatic  1.392  0.020  1.392
 BD7  CG   CB    single    1.502  0.020  1.502
 BD7  CB   CA    single    1.552  0.020  1.552
 BD7  CA   C     single    1.522  0.020  1.522
 BD7  CA   N     single    1.441  0.020  1.441
 BD7  C    O     double    1.217  0.020  1.217
 BD7  C    NBC   single    1.340  0.020  1.340
 BD7  NBC  OAF   single    1.360  0.020  1.360
 BD7  N    CBJ   single    1.346  0.020  1.346
 BD7  CBJ  OAD   double    1.217  0.020  1.217
 BD7  CBJ  CBS   single    1.539  0.020  1.539
 BD7  CBS  CBA   single    1.536  0.020  1.536
 BD7  CBS  NBT   single    1.446  0.020  1.446
 BD7  CBA  CBN   single    1.502  0.020  1.502
 BD7  CBN  CAP   aromatic  1.392  0.020  1.392
 BD7  CBN  CAQ   aromatic  1.394  0.020  1.394
 BD7  CAP  CAL   aromatic  1.389  0.020  1.389
 BD7  CAL  CAI   aromatic  1.388  0.020  1.388
 BD7  CAI  CAM   aromatic  1.390  0.020  1.390
 BD7  CAM  CAQ   aromatic  1.388  0.020  1.388
 BD7  NBT  CAA   single    1.457  0.020  1.457
 BD7  NBT  CBK   single    1.348  0.020  1.348
 BD7  CBK  OAE   double    1.223  0.020  1.223
 BD7  CBK  CBR   single    1.530  0.020  1.530
 BD7  CBR  CAZ   single    1.551  0.020  1.551
 BD7  CBR  NBD   single    1.442  0.020  1.442
 BD7  CAZ  CBP   single    1.483  0.020  1.483
 BD7  CBP  CAW   aromatic  1.369  0.020  1.369
 BD7  CBP  NBB   aromatic  1.367  0.020  1.367
 BD7  CAW  NBF   aromatic  1.365  0.020  1.365
 BD7  NBF  CAV   aromatic  1.309  0.020  1.309
 BD7  CAV  NBB   aromatic  1.348  0.020  1.348
 BD7  NBD  CBH   single    1.347  0.020  1.347
 BD7  CBH  OAB   double    1.220  0.020  1.220
 BD7  CBH  OBG   single    1.328  0.020  1.328
 BD7  OBG  CAX   single    1.436  0.020  1.436
 BD7  CAX  CBM   single    1.498  0.020  1.498
 BD7  CBM  CAN   aromatic  1.393  0.020  1.393
 BD7  CBM  CAO   aromatic  1.390  0.020  1.390
 BD7  CAN  CAJ   aromatic  1.387  0.020  1.387
 BD7  CAJ  CAH   aromatic  1.390  0.020  1.390
 BD7  CAH  CAK   aromatic  1.388  0.020  1.388
 BD7  CAK  CAO   aromatic  1.389  0.020  1.389
 BD7  CD1  HD1   single    0.930  0.020  1.080
 BD7  CE1  HE1   single    0.930  0.020  1.080
 BD7  OH   HOH   single    0.850  0.020  0.980
 BD7  CE2  HE2   single    0.930  0.020  1.080
 BD7  CD2  HD2   single    0.930  0.020  1.080
 BD7  CB   HB    single    0.970  0.020  1.090
 BD7  CB   HBA   single    0.970  0.020  1.090
 BD7  CA   HA    single    0.970  0.020  1.090
 BD7  NBC  HNBC  single    0.860  0.020  1.020
 BD7  OAF  HOAF  single    0.850  0.020  0.980
 BD7  N    HN    single    0.860  0.020  1.020
 BD7  CBS  HBS   single    0.970  0.020  1.090
 BD7  CBA  HBAA  single    0.970  0.020  1.090
 BD7  CBA  HBAB  single    0.970  0.020  1.090
 BD7  CAP  HAP   single    0.930  0.020  1.080
 BD7  CAL  HAL   single    0.930  0.020  1.080
 BD7  CAI  HAI   single    0.930  0.020  1.080
 BD7  CAM  HAM   single    0.930  0.020  1.080
 BD7  CAQ  HAQ   single    0.930  0.020  1.080
 BD7  CAA  HAA   single    0.970  0.020  1.090
 BD7  CAA  HAAA  single    0.970  0.020  1.090
 BD7  CAA  HAAB  single    0.970  0.020  1.090
 BD7  CBR  HBR   single    0.970  0.020  1.090
 BD7  CAZ  HAZ   single    0.970  0.020  1.090
 BD7  CAZ  HAZA  single    0.970  0.020  1.090
 BD7  CAW  HAW   single    0.930  0.020  1.080
 BD7  CAV  HAV   single    0.930  0.020  1.080
 BD7  NBB  HNBB  single    0.860  0.020  1.020
 BD7  NBD  HNBD  single    0.890  0.020  1.040
 BD7  CAX  HAX   single    0.970  0.020  1.090
 BD7  CAX  HAXA  single    0.970  0.020  1.090
 BD7  CAN  HAN   single    0.930  0.020  1.080
 BD7  CAJ  HAJ   single    0.930  0.020  1.080
 BD7  CAH  HAH   single    0.930  0.020  1.080
 BD7  CAK  HAK   single    0.930  0.020  1.080
 BD7  CAO  HAO   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
 BD7  HD1   CD1  CG    119.43  3.000
 BD7  HD1   CD1  CE1   118.94  3.000
 BD7  CG    CD1  CE1   121.63  3.000
 BD7  HE1   CE1  CZ    119.71  3.000
 BD7  HE1   CE1  CD1   120.33  3.000
 BD7  CZ    CE1  CD1   119.95  3.000
 BD7  CE2   CZ   OH    122.55  3.000
 BD7  CE2   CZ   CE1   119.05  3.000
 BD7  OH    CZ   CE1   118.40  3.000
 BD7  HOH   OH   CZ    110.07  3.000
 BD7  HE2   CE2  CD2   119.68  3.000
 BD7  HE2   CE2  CZ    120.20  3.000
 BD7  CD2   CE2  CZ    120.12  3.000
 BD7  HD2   CD2  CG    119.81  3.000
 BD7  HD2   CD2  CE2   118.73  3.000
 BD7  CG    CD2  CE2   121.43  3.000
 BD7  CB    CG   CD2   121.36  3.000
 BD7  CB    CG   CD1   120.62  3.000
 BD7  CD2   CG   CD1   117.75  3.000
 BD7  HBA   CB   HB    106.99  3.000
 BD7  HBA   CB   CA    109.51  3.000
 BD7  HB    CB   CA    108.37  3.000
 BD7  HBA   CB   CG    109.33  3.000
 BD7  HB    CB   CG    111.84  3.000
 BD7  CA    CB   CG    110.70  3.000
 BD7  HA    CA   N     107.40  3.000
 BD7  HA    CA   C     110.67  3.000
 BD7  N     CA   C     109.42  3.000
 BD7  HA    CA   CB    109.06  3.000
 BD7  N     CA   CB    110.83  3.000
 BD7  C     CA   CB    109.44  3.000
 BD7  NBC   C    O     124.62  3.000
 BD7  NBC   C    CA    113.12  3.000
 BD7  O     C    CA    122.15  3.000
 BD7  HNBC  NBC  OAF   115.18  3.000
 BD7  HNBC  NBC  C     122.90  3.000
 BD7  OAF   NBC  C     120.38  3.000
 BD7  HOAF  OAF  NBC   106.33  3.000
 BD7  HN    N    CBJ   119.40  3.000
 BD7  HN    N    CA    115.95  3.000
 BD7  CBJ   N    CA    121.89  3.000
 BD7  CBS   CBJ  OAD   119.02  3.000
 BD7  CBS   CBJ  N     117.11  3.000
 BD7  OAD   CBJ  N     123.76  3.000
 BD7  HBS   CBS  NBT   110.11  3.000
 BD7  HBS   CBS  CBA   106.21  3.000
 BD7  NBT   CBS  CBA   112.50  3.000
 BD7  HBS   CBS  CBJ   102.28  3.000
 BD7  NBT   CBS  CBJ   108.20  3.000
 BD7  CBA   CBS  CBJ   116.94  3.000
 BD7  HBAB  CBA  HBAA  106.78  3.000
 BD7  HBAB  CBA  CBN   108.05  3.000
 BD7  HBAA  CBA  CBN   110.46  3.000
 BD7  HBAB  CBA  CBS   108.60  3.000
 BD7  HBAA  CBA  CBS   111.17  3.000
 BD7  CBN   CBA  CBS   111.59  3.000
 BD7  CAQ   CBN  CAP   118.66  3.000
 BD7  CAQ   CBN  CBA   120.03  3.000
 BD7  CAP   CBN  CBA   121.30  3.000
 BD7  HAP   CAP  CAL   119.54  3.000
 BD7  HAP   CAP  CBN   119.80  3.000
 BD7  CAL   CAP  CBN   120.66  3.000
 BD7  HAL   CAL  CAI   120.04  3.000
 BD7  HAL   CAL  CAP   119.74  3.000
 BD7  CAI   CAL  CAP   120.22  3.000
 BD7  HAI   CAI  CAM   120.18  3.000
 BD7  HAI   CAI  CAL   120.21  3.000
 BD7  CAM   CAI  CAL   119.61  3.000
 BD7  HAM   CAM  CAQ   119.91  3.000
 BD7  HAM   CAM  CAI   120.12  3.000
 BD7  CAQ   CAM  CAI   119.97  3.000
 BD7  HAQ   CAQ  CAM   119.75  3.000
 BD7  HAQ   CAQ  CBN   119.37  3.000
 BD7  CAM   CAQ  CBN   120.88  3.000
 BD7  CBK   NBT  CAA   116.11  3.000
 BD7  CBK   NBT  CBS   126.57  3.000
 BD7  CAA   NBT  CBS   116.08  3.000
 BD7  HAAB  CAA  HAAA  107.93  3.000
 BD7  HAAB  CAA  HAA   107.80  3.000
 BD7  HAAA  CAA  HAA   108.73  3.000
 BD7  HAAB  CAA  NBT   109.52  3.000
 BD7  HAAA  CAA  NBT   111.68  3.000
 BD7  HAA   CAA  NBT   111.06  3.000
 BD7  CBR   CBK  OAE   117.48  3.000
 BD7  CBR   CBK  NBT   121.17  3.000
 BD7  OAE   CBK  NBT   121.09  3.000
 BD7  HBR   CBR  NBD   108.03  3.000
 BD7  HBR   CBR  CAZ   109.68  3.000
 BD7  NBD   CBR  CAZ   111.03  3.000
 BD7  HBR   CBR  CBK   113.30  3.000
 BD7  NBD   CBR  CBK   107.76  3.000
 BD7  CAZ   CBR  CBK   107.05  3.000
 BD7  HAZA  CAZ  HAZ   106.92  3.000
 BD7  HAZA  CAZ  CBP   111.38  3.000
 BD7  HAZ   CAZ  CBP   108.37  3.000
 BD7  HAZA  CAZ  CBR   109.22  3.000
 BD7  HAZ   CAZ  CBR   108.24  3.000
 BD7  CBP   CAZ  CBR   112.50  3.000
 BD7  NBB   CBP  CAW   104.52  3.000
 BD7  NBB   CBP  CAZ   124.44  3.000
 BD7  CAW   CBP  CAZ   130.82  3.000
 BD7  HAW   CAW  NBF   122.13  3.000
 BD7  HAW   CAW  CBP   127.11  3.000
 BD7  NBF   CAW  CBP   110.76  3.000
 BD7  CAV   NBF  CAW   105.28  3.000
 BD7  HAV   CAV  NBB   122.33  3.000
 BD7  HAV   CAV  NBF   126.17  3.000
 BD7  NBB   CAV  NBF   111.49  3.000
 BD7  HNBB  NBB  CAV   125.53  3.000
 BD7  HNBB  NBB  CBP   126.44  3.000
 BD7  CAV   NBB  CBP   107.94  3.000
 BD7  HNBD  NBD  CBH   117.09  3.000
 BD7  HNBD  NBD  CBR   115.47  3.000
 BD7  CBH   NBD  CBR   122.19  3.000
 BD7  OBG   CBH  OAB   123.14  3.000
 BD7  OBG   CBH  NBD   111.09  3.000
 BD7  OAB   CBH  NBD   125.73  3.000
 BD7  CAX   OBG  CBH   117.82  3.000
 BD7  HAXA  CAX  HAX   108.27  3.000
 BD7  HAXA  CAX  CBM   111.51  3.000
 BD7  HAX   CAX  CBM   110.54  3.000
 BD7  HAXA  CAX  OBG   109.25  3.000
 BD7  HAX   CAX  OBG   110.07  3.000
 BD7  CBM   CAX  OBG   107.18  3.000
 BD7  CAO   CBM  CAN   119.26  3.000
 BD7  CAO   CBM  CAX   120.96  3.000
 BD7  CAN   CBM  CAX   119.77  3.000
 BD7  HAN   CAN  CAJ   119.97  3.000
 BD7  HAN   CAN  CBM   119.66  3.000
 BD7  CAJ   CAN  CBM   120.37  3.000
 BD7  HAJ   CAJ  CAH   120.04  3.000
 BD7  HAJ   CAJ  CAN   119.91  3.000
 BD7  CAH   CAJ  CAN   120.05  3.000
 BD7  HAH   CAH  CAK   120.08  3.000
 BD7  HAH   CAH  CAJ   120.05  3.000
 BD7  CAK   CAH  CAJ   119.87  3.000
 BD7  HAK   CAK  CAO   119.89  3.000
 BD7  HAK   CAK  CAH   120.14  3.000
 BD7  CAO   CAK  CAH   119.97  3.000
 BD7  HAO   CAO  CAK   119.79  3.000
 BD7  HAO   CAO  CBM   119.73  3.000
 BD7  CAK   CAO  CBM   120.47  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
 BD7  CONST_01  CE2   CZ   CE1  CD1     0.00   0.0  0
 BD7  CONST_02  CE2   CD2  CG   CD1     0.00   0.0  0
 BD7  CONST_03  CD2   CG   CD1  CE1     0.00   0.0  0
 BD7  CONST_04  CD2   CE2  CZ   CE1     0.00   0.0  0
 BD7  CONST_05  CG    CD1  CE1  CZ      0.00   0.0  0
 BD7  CONST_06  CG    CD2  CE2  CZ      0.00   0.0  0
 BD7  CONST_07  CAI   CAL  CAP  CBN     0.00   0.0  0
 BD7  CONST_08  CAI   CAM  CAQ  CBN     0.00   0.0  0
 BD7  CONST_09  CAM   CAQ  CBN  CAP     0.00   0.0  0
 BD7  CONST_10  CAM   CAI  CAL  CAP     0.00   0.0  0
 BD7  CONST_11  CAQ   CBN  CAP  CAL     0.00   0.0  0
 BD7  CONST_12  CAQ   CAM  CAI  CAL     0.00   0.0  0
 BD7  CONST_13  CAV   NBF  CAW  CBP     0.00   0.0  0
 BD7  CONST_14  NBF   CAV  NBB  CBP     0.00   0.0  0
 BD7  CONST_15  CAV   NBB  CBP  CAW     0.00   0.0  0
 BD7  CONST_16  NBB   CAV  NBF  CAW     0.00   0.0  0
 BD7  CONST_17  NBB   CBP  CAW  NBF     0.00   0.0  0
 BD7  CONST_18  CAH   CAJ  CAN  CBM     0.00   0.0  0
 BD7  CONST_19  CAH   CAK  CAO  CBM     0.00   0.0  0
 BD7  CONST_20  CAK   CAO  CBM  CAN     0.00   0.0  0
 BD7  CONST_21  CAK   CAH  CAJ  CAN     0.00   0.0  0
 BD7  CONST_22  CAO   CBM  CAN  CAJ     0.00   0.0  0
 BD7  CONST_23  CAO   CAK  CAH  CAJ     0.00   0.0  0
 BD7  CONST_24  OH    CZ   CE1  CD1   180.00   0.0  0
 BD7  CONST_25  CB    CG   CD1  CE1   180.00   0.0  0
 BD7  CONST_26  CD2   CE2  CZ   OH    180.00   0.0  0
 BD7  CONST_27  CB    CG   CD2  CE2   180.00   0.0  0
 BD7  CONST_28  CAL   CAP  CBN  CBA   180.00   0.0  0
 BD7  CONST_29  CAM   CAQ  CBN  CBA   180.00   0.0  0
 BD7  CONST_30  NBF   CAW  CBP  CAZ   180.00   0.0  0
 BD7  CONST_31  CAV   NBB  CBP  CAZ   180.00   0.0  0
 BD7  CONST_32  CAJ   CAN  CBM  CAX   180.00   0.0  0
 BD7  CONST_33  CAK   CAO  CBM  CAX   180.00   0.0  0
 BD7  CONST_34  HD2   CD2  CG   CD1   180.00   0.0  0
 BD7  CONST_35  HE2   CE2  CZ   CE1   180.00   0.0  0
 BD7  CONST_36  HD1   CD1  CE1  CZ    180.00   0.0  0
 BD7  CONST_37  HE1   CE1  CZ   CE2   180.00   0.0  0
 BD7  CONST_38  HAL   CAL  CAP  CBN   180.00   0.0  0
 BD7  CONST_39  HAM   CAM  CAQ  CBN   180.00   0.0  0
 BD7  CONST_40  HAQ   CAQ  CBN  CAP   180.00   0.0  0
 BD7  CONST_41  HAI   CAI  CAL  CAP   180.00   0.0  0
 BD7  CONST_42  HAP   CAP  CAL  CAI   180.00   0.0  0
 BD7  CONST_43  HAV   CAV  NBB  CBP   180.00   0.0  0
 BD7  CONST_44  HNBB  NBB  CBP  CAW   180.00   0.0  0
 BD7  CONST_45  HAW   CAW  NBF  CAV   180.00   0.0  0
 BD7  CONST_46  HAJ   CAJ  CAN  CBM   180.00   0.0  0
 BD7  CONST_47  HAK   CAK  CAO  CBM   180.00   0.0  0
 BD7  CONST_48  HAO   CAO  CBM  CAN   180.00   0.0  0
 BD7  CONST_49  HAH   CAH  CAJ  CAN   180.00   0.0  0
 BD7  CONST_50  HAN   CAN  CAJ  CAH   180.00   0.0  0
 BD7  CONST_51  OAF   NBC  C    CA    180.00   0.0  0
 BD7  CONST_54  OAF   NBC  C    O       0.00   0.0  0
 BD7  CONST_55  OAE   CBK  NBT  CBS   180.00   0.0  0
 BD7  CONST_57  OAE   CBK  NBT  CAA     0.00   0.0  0
 BD7  CONST_58  CBR   CBK  NBT  CAA   180.00   0.0  0
 BD7  CONST_59  HNBC  NBC  C    CA      0.00   0.0  0
 BD7  CONST_60  HN    N    CBJ  OAD   180.00   0.0  0
 BD7  Var_01    CA    CB   CG   CD1   106.38  30.0  2
 BD7  Var_02    CAP   CBN  CBA  CBS    93.35  30.0  2
 BD7  Var_03    CAW   CBP  CAZ  CBR    93.01  30.0  2
 BD7  Var_04    CAN   CBM  CAX  OBG    82.52  30.0  2
 BD7  Var_05    CBM   CAX  OBG  CBH  -153.85  30.0  3
 BD7  Var_06    OAB   CBH  NBD  CBR    21.15  30.0  2
 BD7  Var_07    HAA   CAA  NBT  CBS   126.52  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
 BD7  chir_01  CA   CB   C    N    negativ
 BD7  chir_02  CBS  NBT  CBJ  CBA  positiv
 BD7  chir_03  CBR  NBD  CAZ  CBK  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
 BD7  plan-1  CAZ   0.020
 BD7  plan-1  CBP   0.020
 BD7  plan-1  CAW   0.020
 BD7  plan-1  NBF   0.020
 BD7  plan-1  CAV   0.020
 BD7  plan-1  NBB   0.020
 BD7  plan-1  HAW   0.020
 BD7  plan-1  HAV   0.020
 BD7  plan-1  HNBB  0.020
 BD7  plan-2  NBD   0.020
 BD7  plan-2  CBH   0.020
 BD7  plan-2  OAB   0.020
 BD7  plan-2  OBG   0.020
 BD7  plan-3  CD1   0.020
 BD7  plan-3  CE1   0.020
 BD7  plan-3  CZ    0.020
 BD7  plan-3  OH    0.020
 BD7  plan-3  CE2   0.020
 BD7  plan-3  CD2   0.020
 BD7  plan-3  CG    0.020
 BD7  plan-3  CB    0.020
 BD7  plan-3  HD1   0.020
 BD7  plan-3  HE1   0.020
 BD7  plan-3  HE2   0.020
 BD7  plan-3  HD2   0.020
 BD7  plan-4  CBA   0.020
 BD7  plan-4  CBN   0.020
 BD7  plan-4  CAP   0.020
 BD7  plan-4  CAL   0.020
 BD7  plan-4  CAI   0.020
 BD7  plan-4  CAM   0.020
 BD7  plan-4  CAQ   0.020
 BD7  plan-4  HAP   0.020
 BD7  plan-4  HAL   0.020
 BD7  plan-4  HAI   0.020
 BD7  plan-4  HAM   0.020
 BD7  plan-4  HAQ   0.020
 BD7  plan-5  CAX   0.020
 BD7  plan-5  CBM   0.020
 BD7  plan-5  CAN   0.020
 BD7  plan-5  CAJ   0.020
 BD7  plan-5  CAH   0.020
 BD7  plan-5  CAK   0.020
 BD7  plan-5  CAO   0.020
 BD7  plan-5  HAN   0.020
 BD7  plan-5  HAJ   0.020
 BD7  plan-5  HAH   0.020
 BD7  plan-5  HAK   0.020
 BD7  plan-5  HAO   0.020
 BD7  plan-6  CA    0.020
 BD7  plan-6  C     0.020
 BD7  plan-6  O     0.020
 BD7  plan-6  NBC   0.020
 BD7  plan-6  OAF   0.020
 BD7  plan-6  HNBC  0.020
 BD7  plan-7  CA    0.020
 BD7  plan-7  N     0.020
 BD7  plan-7  CBJ   0.020
 BD7  plan-7  OAD   0.020
 BD7  plan-7  CBS   0.020
 BD7  plan-7  HN    0.020
 BD7  plan-8  CBS   0.020
 BD7  plan-8  NBT   0.020
 BD7  plan-8  CAA   0.020
 BD7  plan-8  CBK   0.020
 BD7  plan-8  OAE   0.020
 BD7  plan-8  CBR   0.020

