# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 23:24:18 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (4S)-5-[4-(benzyloxy)phenyl]-4-[(7-phenylheptanoyl)amino]pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc3ccccc3
#
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
 BHP  BHP  '(4S)-5-[4-(benzyloxy)phenyl]-4-[(7-phenylheptanoyl)amino]pentanoic acid'  ligand  73  36  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BHP
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
 BHP  C9    C  CH2   0  -0.418  -0.0389   0.7078   4.2000
 BHP  C8    C  CH2   0  -0.411  -0.8677   0.0206   5.2773
 BHP  C7    C  CH2   0  -0.506  -1.1162   0.9181   6.4907
 BHP  C6    C  CR6   0   0.140  -1.9523   0.2405   7.5398
 BHP  C1    C  CR16  0  -0.318  -1.3636  -0.4219   8.6147
 BHP  C5    C  CR16  0  -0.311  -3.3425   0.2242   7.4348
 BHP  C2    C  CR16  0  -0.240  -2.1399  -1.0812   9.5597
 BHP  C4    C  CR16  0  -0.240  -4.1233  -0.4332   8.3755
 BHP  C3    C  CR16  0  -0.276  -3.5234  -1.0897   9.4432
 BHP  C13   C  C     0   0.572   2.0459   0.2940  -0.4059
 BHP  O1    O  O     0  -0.499   1.8342   1.4547  -0.7283
 BHP  C12   C  CH2   0  -0.581   1.2635  -0.3840   0.6985
 BHP  C11   C  CH2   0  -0.415   1.0284   0.5166   1.9049
 BHP  C10   C  CH2   0  -0.416   0.2044  -0.1752   2.9831
 BHP  N     N  NH1   0  -0.636   2.9754  -0.4810  -0.9955
 BHP  C14   C  CH1   0  -0.082   3.7538  -0.1117  -2.1574
 BHP  C15   C  CH2   0  -0.515   3.3125  -0.9324  -3.3788
 BHP  C16   C  CR6   0   0.133   1.8617  -0.7274  -3.7027
 BHP  C17   C  CR16  0  -0.288   1.4543   0.3240  -4.5235
 BHP  C18   C  CR16  0  -0.332   0.1178   0.5650  -4.7815
 BHP  C21   C  CR16  0  -0.296   0.8729  -1.5317  -3.1527
 BHP  C20   C  CR16  0  -0.369  -0.4782  -1.3043  -3.3935
 BHP  C19   C  CR6   0   0.366  -0.8640  -0.2476  -4.2123
 BHP  O2    O  O2    0  -0.471  -2.1440   0.0603  -4.5161
 BHP  C29   C  CH2   0  -0.422   5.2474  -0.2785  -1.8879
 BHP  C30   C  CH2   0  -0.584   5.7211   0.6010  -0.7438
 BHP  C31   C  C     0   0.554   7.1996   0.5145  -0.4908
 BHP  O3    O  O     0  -0.445   7.9697  -0.1962  -1.0878
 BHP  O4T   O  OH1   0  -0.598   7.5782   1.3264   0.4924
 BHP  C22   C  CH2   0  -0.267  -3.1836  -0.7008  -3.9172
 BHP  C23   C  CR6   0   0.101  -4.4837  -0.1503  -4.4199
 BHP  C24   C  CR16  0  -0.295  -5.1014  -0.7078  -5.5350
 BHP  C28   C  CR16  0  -0.289  -5.0689   0.9517  -3.8021
 BHP  C25   C  CR16  0  -0.242  -6.2878  -0.1769  -6.0240
 BHP  C27   C  CR16  0  -0.242  -6.2541   1.4857  -4.2882
 BHP  C26   C  CR16  0  -0.262  -6.8652   0.9219  -5.4016
 BHP  H91   H  HCH2  0   0.213   0.9227   1.0181   4.6234
 BHP  H92   H  HCH2  0   0.212  -0.5444   1.6284   3.8882
 BHP  H81   H  HCH2  0   0.220  -1.8286  -0.2926   4.8558
 BHP  H82   H  HCH2  0   0.220  -0.3628  -0.8953   5.6005
 BHP  H71   H  HCH2  0   0.236  -0.1558   1.2203   6.9171
 BHP  H72   H  HCH2  0   0.236  -1.6134   1.8350   6.1608
 BHP  H1    H  HCR6  0   0.244  -0.2843  -0.4179   8.7178
 BHP  H5    H  HCR6  0   0.244  -3.8197   0.7359   6.6067
 BHP  H2    H  HCR6  0   0.252  -1.6624  -1.5850  10.3905
 BHP  H4    H  HCR6  0   0.252  -5.2015  -0.4301   8.2768
 BHP  H3    H  HCR6  0   0.252  -4.1297  -1.5999  10.1806
 BHP  H121  H  HCH2  0   0.260   0.2985  -0.6834   0.2744
 BHP  H122  H  HCH2  0   0.245   1.7566  -1.3081   1.0110
 BHP  H111  H  HCH2  0   0.221   1.9904   0.8262   2.3254
 BHP  H112  H  HCH2  0   0.224   0.5201   1.4304   1.5892
 BHP  H101  H  HCH2  0   0.213  -0.7575  -0.4863   2.5607
 BHP  H102  H  HCH2  0   0.212   0.7105  -1.0952   3.2949
 BHP  H     H  HNH1  0   0.391   3.0716  -1.4304  -0.6692
 BHP  H14   H  HCH1  0   0.256   3.5474   0.9414  -2.3563
 BHP  H151  H  HCH2  0   0.251   3.9341  -0.6434  -4.2300
 BHP  H152  H  HCH2  0   0.244   3.5143  -1.9908  -3.1868
 BHP  H17   H  HCR6  0   0.245   2.1984   0.9703  -4.9751
 BHP  H18   H  HCR6  0   0.256  -0.1752   1.3865  -5.4238
 BHP  H21   H  HCR6  0   0.245   1.1498  -2.3659  -2.5185
 BHP  H20   H  HCR6  0   0.275  -1.2052  -1.9612  -2.9351
 BHP  H291  H  HCH2  0   0.244   5.7887  -0.0279  -2.8027
 BHP  H292  H  HCH2  0   0.235   5.4661  -1.3288  -1.6739
 BHP  H301  H  HCH2  0   0.281   5.2072   0.3368   0.1853
 BHP  H302  H  HCH2  0   0.279   5.4644   1.6484  -0.9317
 BHP  HXT   H  HOH1  0   0.478   8.5320   1.2446   0.6402
 BHP  H221  H  HCH2  0   0.239  -3.0885  -1.7584  -4.1844
 BHP  H222  H  HCH2  0   0.239  -3.1271  -0.6265  -2.8258
 BHP  H24   H  HCR6  0   0.254  -4.6557  -1.5663  -6.0237
 BHP  H28   H  HCR6  0   0.254  -4.5974   1.3920  -2.9313
 BHP  H25   H  HCR6  0   0.258  -6.7623  -0.6224  -6.8888
 BHP  H27   H  HCR6  0   0.258  -6.7028   2.3391  -3.7966
 BHP  H26   H  HCR6  0   0.259  -7.7913   1.3356  -5.7793

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
 BHP  C9   C8    single    1.523  0.020  1.523
 BHP  C9   C10   single    1.523  0.020  1.523
 BHP  C9   H91   single    0.970  0.020  1.090
 BHP  C9   H92   single    0.970  0.020  1.090
 BHP  C8   C7    single    1.530  0.020  1.530
 BHP  C8   H81   single    0.970  0.020  1.090
 BHP  C8   H82   single    0.970  0.020  1.090
 BHP  C7   C6    single    1.503  0.020  1.503
 BHP  C7   H71   single    0.970  0.020  1.090
 BHP  C7   H72   single    0.970  0.020  1.090
 BHP  C6   C1    aromatic  1.393  0.020  1.393
 BHP  C6   C5    aromatic  1.394  0.020  1.394
 BHP  C1   C2    aromatic  1.389  0.020  1.389
 BHP  C1   H1    single    0.930  0.020  1.080
 BHP  C5   C4    aromatic  1.388  0.020  1.388
 BHP  C5   H5    single    0.930  0.020  1.080
 BHP  C2   C3    aromatic  1.388  0.020  1.388
 BHP  C2   H2    single    0.930  0.020  1.080
 BHP  C4   C3    aromatic  1.390  0.020  1.390
 BHP  C4   H4    single    0.930  0.020  1.080
 BHP  C3   H3    single    0.930  0.020  1.080
 BHP  C13  O1    double    1.223  0.020  1.223
 BHP  C13  C12   single    1.514  0.020  1.514
 BHP  C13  N     single    1.346  0.020  1.346
 BHP  C12  C11   single    1.524  0.020  1.524
 BHP  C12  H121  single    0.970  0.020  1.090
 BHP  C12  H122  single    0.970  0.020  1.090
 BHP  C11  C10   single    1.523  0.020  1.523
 BHP  C11  H111  single    0.970  0.020  1.090
 BHP  C11  H112  single    0.970  0.020  1.090
 BHP  C10  H101  single    0.970  0.020  1.090
 BHP  C10  H102  single    0.970  0.020  1.090
 BHP  N    C14   single    1.446  0.020  1.446
 BHP  N    H     single    0.860  0.020  1.020
 BHP  C14  C15   single    1.536  0.020  1.536
 BHP  C14  C29   single    1.527  0.020  1.527
 BHP  C14  H14   single    0.970  0.020  1.090
 BHP  C15  C16   single    1.501  0.020  1.501
 BHP  C15  H151  single    0.970  0.020  1.090
 BHP  C15  H152  single    0.970  0.020  1.090
 BHP  C16  C17   aromatic  1.395  0.020  1.395
 BHP  C16  C21   aromatic  1.388  0.020  1.388
 BHP  C17  C18   aromatic  1.382  0.020  1.382
 BHP  C17  H17   single    0.930  0.020  1.080
 BHP  C18  C19   aromatic  1.396  0.020  1.396
 BHP  C18  H18   single    0.930  0.020  1.080
 BHP  C21  C20   aromatic  1.391  0.020  1.391
 BHP  C21  H21   single    0.930  0.020  1.080
 BHP  C20  C19   aromatic  1.391  0.020  1.391
 BHP  C20  H20   single    0.930  0.020  1.080
 BHP  C19  O2    single    1.351  0.020  1.351
 BHP  O2   C22   single    1.421  0.020  1.421
 BHP  C29  C30   single    1.519  0.020  1.519
 BHP  C29  H291  single    0.970  0.020  1.090
 BHP  C29  H292  single    0.970  0.020  1.090
 BHP  C30  C31   single    1.502  0.020  1.502
 BHP  C30  H301  single    0.970  0.020  1.090
 BHP  C30  H302  single    0.970  0.020  1.090
 BHP  C31  O3    double    1.206  0.020  1.206
 BHP  C31  O4T   single    1.330  0.020  1.330
 BHP  O4T  HXT   single    0.850  0.020  0.980
 BHP  C22  C23   single    1.499  0.020  1.499
 BHP  C22  H221  single    0.970  0.020  1.090
 BHP  C22  H222  single    0.970  0.020  1.090
 BHP  C23  C24   aromatic  1.391  0.020  1.391
 BHP  C23  C28   aromatic  1.392  0.020  1.392
 BHP  C24  C25   aromatic  1.389  0.020  1.389
 BHP  C24  H24   single    0.930  0.020  1.080
 BHP  C28  C27   aromatic  1.388  0.020  1.388
 BHP  C28  H28   single    0.930  0.020  1.080
 BHP  C25  C26   aromatic  1.389  0.020  1.389
 BHP  C25  H25   single    0.930  0.020  1.080
 BHP  C27  C26   aromatic  1.390  0.020  1.390
 BHP  C27  H27   single    0.930  0.020  1.080
 BHP  C26  H26   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
 BHP  H92   C9   H91   106.08  3.000
 BHP  H92   C9   C10   109.48  3.000
 BHP  H91   C9   C10   109.43  3.000
 BHP  H92   C9   C8    109.24  3.000
 BHP  H91   C9   C8    109.40  3.000
 BHP  C10   C9   C8    112.98  3.000
 BHP  H82   C8   H81   106.21  3.000
 BHP  H82   C8   C7    109.37  3.000
 BHP  H81   C8   C7    109.30  3.000
 BHP  H82   C8   C9    109.60  3.000
 BHP  H81   C8   C9    109.53  3.000
 BHP  C7    C8   C9    112.63  3.000
 BHP  H72   C7   H71   106.57  3.000
 BHP  H72   C7   C6    109.61  3.000
 BHP  H71   C7   C6    109.94  3.000
 BHP  H72   C7   C8    109.05  3.000
 BHP  H71   C7   C8    109.20  3.000
 BHP  C6    C7   C8    112.31  3.000
 BHP  C5    C6   C1    118.28  3.000
 BHP  C5    C6   C7    120.49  3.000
 BHP  C1    C6   C7    121.19  3.000
 BHP  H1    C1   C2    119.56  3.000
 BHP  H1    C1   C6    119.49  3.000
 BHP  C2    C1   C6    120.96  3.000
 BHP  H5    C5   C4    119.58  3.000
 BHP  H5    C5   C6    119.40  3.000
 BHP  C4    C5   C6    121.02  3.000
 BHP  H2    C2   C3    120.07  3.000
 BHP  H2    C2   C1    119.76  3.000
 BHP  C3    C2   C1    120.17  3.000
 BHP  H4    C4   C3    120.09  3.000
 BHP  H4    C4   C5    119.80  3.000
 BHP  C3    C4   C5    120.11  3.000
 BHP  H3    C3   C4    120.29  3.000
 BHP  H3    C3   C2    120.26  3.000
 BHP  C4    C3   C2    119.45  3.000
 BHP  N     C13  C12   114.74  3.000
 BHP  N     C13  O1    123.40  3.000
 BHP  C12   C13  O1    121.86  3.000
 BHP  H122  C12  H121  106.08  3.000
 BHP  H122  C12  C11   110.06  3.000
 BHP  H121  C12  C11   109.39  3.000
 BHP  H122  C12  C13   110.74  3.000
 BHP  H121  C12  C13   107.16  3.000
 BHP  C11   C12  C13   113.12  3.000
 BHP  H112  C11  H111  106.46  3.000
 BHP  H112  C11  C10   109.44  3.000
 BHP  H111  C11  C10   109.38  3.000
 BHP  H112  C11  C12   109.73  3.000
 BHP  H111  C11  C12   109.62  3.000
 BHP  C10   C11  C12   112.05  3.000
 BHP  H102  C10  H101  106.07  3.000
 BHP  H102  C10  C11   109.45  3.000
 BHP  H101  C10  C11   109.33  3.000
 BHP  H102  C10  C9    109.47  3.000
 BHP  H101  C10  C9    109.41  3.000
 BHP  C11   C10  C9    112.88  3.000
 BHP  H     N    C14   116.67  3.000
 BHP  H     N    C13   117.78  3.000
 BHP  C14   N    C13   125.20  3.000
 BHP  H14   C14  C29   108.82  3.000
 BHP  H14   C14  C15   108.44  3.000
 BHP  C29   C14  C15   111.29  3.000
 BHP  H14   C14  N     106.91  3.000
 BHP  C29   C14  N     110.90  3.000
 BHP  C15   C14  N     110.34  3.000
 BHP  H152  C15  H151  106.71  3.000
 BHP  H152  C15  C16   110.38  3.000
 BHP  H151  C15  C16   110.22  3.000
 BHP  H152  C15  C14   108.92  3.000
 BHP  H151  C15  C14   108.33  3.000
 BHP  C16   C15  C14   112.11  3.000
 BHP  C21   C16  C17   117.51  3.000
 BHP  C21   C16  C15   121.60  3.000
 BHP  C17   C16  C15   120.83  3.000
 BHP  H17   C17  C18   118.81  3.000
 BHP  H17   C17  C16   119.61  3.000
 BHP  C18   C17  C16   121.58  3.000
 BHP  H18   C18  C19   119.54  3.000
 BHP  H18   C18  C17   120.29  3.000
 BHP  C19   C18  C17   120.17  3.000
 BHP  H21   C21  C20   118.37  3.000
 BHP  H21   C21  C16   119.72  3.000
 BHP  C20   C21  C16   121.91  3.000
 BHP  H20   C20  C19   121.62  3.000
 BHP  H20   C20  C21   118.69  3.000
 BHP  C19   C20  C21   119.69  3.000
 BHP  O2    C19  C20   124.62  3.000
 BHP  O2    C19  C18   116.23  3.000
 BHP  C20   C19  C18   119.15  3.000
 BHP  C22   O2   C19   118.44  3.000
 BHP  H292  C29  H291  106.56  3.000
 BHP  H292  C29  C30   110.26  3.000
 BHP  H291  C29  C30   110.09  3.000
 BHP  H292  C29  C14   109.57  3.000
 BHP  H291  C29  C14   108.18  3.000
 BHP  C30   C29  C14   112.01  3.000
 BHP  H302  C30  H301  105.47  3.000
 BHP  H302  C30  C31   108.35  3.000
 BHP  H301  C30  C31   107.78  3.000
 BHP  H302  C30  C29   110.58  3.000
 BHP  H301  C30  C29   110.69  3.000
 BHP  C31   C30  C29   113.60  3.000
 BHP  O4T   C31  O3    122.95  3.000
 BHP  O4T   C31  C30   111.68  3.000
 BHP  O3    C31  C30   125.37  3.000
 BHP  HXT   O4T  C31   109.97  3.000
 BHP  H222  C22  H221  107.71  3.000
 BHP  H222  C22  C23   110.74  3.000
 BHP  H221  C22  C23   110.39  3.000
 BHP  H222  C22  O2    110.24  3.000
 BHP  H221  C22  O2    110.55  3.000
 BHP  C23   C22  O2    107.25  3.000
 BHP  C28   C23  C24   119.08  3.000
 BHP  C28   C23  C22   120.43  3.000
 BHP  C24   C23  C22   120.45  3.000
 BHP  H24   C24  C25   119.69  3.000
 BHP  H24   C24  C23   119.75  3.000
 BHP  C25   C24  C23   120.56  3.000
 BHP  H28   C28  C27   119.78  3.000
 BHP  H28   C28  C23   119.68  3.000
 BHP  C27   C28  C23   120.53  3.000
 BHP  H25   C25  C26   120.10  3.000
 BHP  H25   C25  C24   119.91  3.000
 BHP  C26   C25  C24   119.99  3.000
 BHP  H27   C27  C26   120.11  3.000
 BHP  H27   C27  C28   119.89  3.000
 BHP  C26   C27  C28   120.01  3.000
 BHP  H26   C26  C27   120.06  3.000
 BHP  H26   C26  C25   120.12  3.000
 BHP  C27   C26  C25   119.83  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
 BHP  CONST_01  C3   C2   C1   C6      0.00   0.0  0
 BHP  CONST_02  C3   C4   C5   C6      0.00   0.0  0
 BHP  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 BHP  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 BHP  CONST_05  C2   C1   C6   C5      0.00   0.0  0
 BHP  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 BHP  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 BHP  CONST_08  C19  C20  C21  C16     0.00   0.0  0
 BHP  CONST_09  C20  C21  C16  C17     0.00   0.0  0
 BHP  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 BHP  CONST_11  C21  C16  C17  C18     0.00   0.0  0
 BHP  CONST_12  C21  C20  C19  C18     0.00   0.0  0
 BHP  CONST_13  C26  C25  C24  C23     0.00   0.0  0
 BHP  CONST_14  C26  C27  C28  C23     0.00   0.0  0
 BHP  CONST_15  C27  C28  C23  C24     0.00   0.0  0
 BHP  CONST_16  C27  C26  C25  C24     0.00   0.0  0
 BHP  CONST_17  C25  C24  C23  C28     0.00   0.0  0
 BHP  CONST_18  C25  C26  C27  C28     0.00   0.0  0
 BHP  CONST_19  C2   C1   C6   C7    180.00   0.0  0
 BHP  CONST_20  C4   C5   C6   C7    180.00   0.0  0
 BHP  CONST_21  C18  C17  C16  C15   180.00   0.0  0
 BHP  CONST_22  C20  C21  C16  C15   180.00   0.0  0
 BHP  CONST_23  O2   C19  C18  C17   180.00   0.0  0
 BHP  CONST_24  O2   C19  C20  C21   180.00   0.0  0
 BHP  CONST_25  C25  C24  C23  C22   180.00   0.0  0
 BHP  CONST_26  C27  C28  C23  C22   180.00   0.0  0
 BHP  CONST_27  H2   C2   C1   C6    180.00   0.0  0
 BHP  CONST_28  H4   C4   C5   C6    180.00   0.0  0
 BHP  CONST_29  H5   C5   C6   C1    180.00   0.0  0
 BHP  CONST_30  H3   C3   C2   C1    180.00   0.0  0
 BHP  CONST_31  H1   C1   C6   C5    180.00   0.0  0
 BHP  CONST_32  H18  C18  C17  C16   180.00   0.0  0
 BHP  CONST_33  H20  C20  C21  C16   180.00   0.0  0
 BHP  CONST_34  H21  C21  C16  C17   180.00   0.0  0
 BHP  CONST_35  H17  C17  C16  C21   180.00   0.0  0
 BHP  CONST_36  H25  C25  C24  C23   180.00   0.0  0
 BHP  CONST_37  H27  C27  C28  C23   180.00   0.0  0
 BHP  CONST_38  H28  C28  C23  C24   180.00   0.0  0
 BHP  CONST_39  H26  C26  C25  C24   180.00   0.0  0
 BHP  CONST_40  H24  C24  C23  C28   180.00   0.0  0
 BHP  CONST_41  C14  N    C13  O1      0.00   0.0  0
 BHP  CONST_42  C14  N    C13  C12   180.00   0.0  0
 BHP  CONST_43  H    N    C13  O1    180.00   0.0  0
 BHP  CONST_44  HXT  O4T  C31  C30   180.00   0.0  0
 BHP  Var_01    C1   C6   C7   C8     94.91  30.0  2
 BHP  Var_02    C17  C16  C15  C14    86.85  30.0  2
 BHP  Var_03    C23  C22  O2   C19   179.86  30.0  3
 BHP  Var_04    C24  C23  C22  O2     93.58  30.0  2
 BHP  Var_05    C6   C7   C8   C9    179.12  30.0  3
 BHP  Var_06    C12  C11  C10  C9    179.85  30.0  2
 BHP  Var_07    C11  C10  C9   C8    179.76  30.0  3
 BHP  Var_08    C10  C9   C8   C7   -179.56  30.0  1
 BHP  Var_09    C10  C11  C12  C13   178.31  30.0  3
 BHP  Var_10    C11  C12  C13  O1    -41.37  30.0  3
 BHP  Var_11    C31  C30  C29  C14  -177.22  30.0  3
 BHP  Var_12    O3   C31  C30  C29    -1.92  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
 BHP  chir_01  C14  N  C15  C29  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
 BHP  plan-1  C7   0.020
 BHP  plan-1  C6   0.020
 BHP  plan-1  C1   0.020
 BHP  plan-1  C5   0.020
 BHP  plan-1  C2   0.020
 BHP  plan-1  C4   0.020
 BHP  plan-1  C3   0.020
 BHP  plan-1  H1   0.020
 BHP  plan-1  H5   0.020
 BHP  plan-1  H2   0.020
 BHP  plan-1  H4   0.020
 BHP  plan-1  H3   0.020
 BHP  plan-2  C15  0.020
 BHP  plan-2  C16  0.020
 BHP  plan-2  C17  0.020
 BHP  plan-2  C18  0.020
 BHP  plan-2  C21  0.020
 BHP  plan-2  C20  0.020
 BHP  plan-2  C19  0.020
 BHP  plan-2  O2   0.020
 BHP  plan-2  H17  0.020
 BHP  plan-2  H18  0.020
 BHP  plan-2  H21  0.020
 BHP  plan-2  H20  0.020
 BHP  plan-3  C22  0.020
 BHP  plan-3  C23  0.020
 BHP  plan-3  C24  0.020
 BHP  plan-3  C28  0.020
 BHP  plan-3  C25  0.020
 BHP  plan-3  C27  0.020
 BHP  plan-3  C26  0.020
 BHP  plan-3  H24  0.020
 BHP  plan-3  H28  0.020
 BHP  plan-3  H25  0.020
 BHP  plan-3  H27  0.020
 BHP  plan-3  H26  0.020
 BHP  plan-4  C13  0.020
 BHP  plan-4  O1   0.020
 BHP  plan-4  C12  0.020
 BHP  plan-4  N    0.020
 BHP  plan-4  C14  0.020
 BHP  plan-4  H    0.020
 BHP  plan-5  C30  0.020
 BHP  plan-5  C31  0.020
 BHP  plan-5  O3   0.020
 BHP  plan-5  O4T  0.020
 BHP  plan-5  HXT  0.020

