# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:14:02 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: (3R,4R)-3-[({4-hydroxy-3-[(1S)-1-methylpropyl]phenyl}carbonyl)amino]azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)c1cc(ccc1O)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)C(=O)c4cc(OC)ccc4O
#
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
 B8L  B8L  '(3R,4R)-3-[({4-hydroxy-3-[(1S)-1-methylpropyl]phenyl}carbonyl)amino]azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate'  ligand  77  41  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B8L
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
 B8L  O1    O  OH1   0  -0.646   3.2433  -2.3650   0.3758
 B8L  C1    C  CR6   0   0.282   2.2442  -1.8224   1.1112
 B8L  C2    C  CR16  0  -0.303   1.0115  -2.4655   1.0288
 B8L  C3    C  CR16  0  -0.305  -0.0818  -1.9760   1.7120
 B8L  C4    C  CR6   0  -0.019   0.0365  -0.8326   2.5011
 B8L  C5    C  CR16  0  -0.327   1.2748  -0.2053   2.5647
 B8L  C6    C  CR6   0   0.114   2.3949  -0.6697   1.8887
 B8L  C7    C  C     0   0.541  -1.1026  -0.1910   3.2154
 B8L  O7    O  O     0  -0.484  -1.0133   0.9478   3.6555
 B8L  N8    N  NH1   0  -0.679  -2.2316  -0.9212   3.3396
 B8L  C8    C  CH1   0  -0.089  -3.4777  -0.3624   3.8053
 B8L  C9    C  CH1   0   0.038  -4.3269   0.1741   2.6213
 B8L  C10   C  CH2   0  -0.458  -5.2301   1.3436   2.9818
 B8L  C11   C  CH2   0  -0.451  -6.0096   1.1876   4.2930
 B8L  C12   C  CH2   0  -0.311  -6.3920  -0.2339   4.6980
 B8L  N13   N  NH1   0  -0.595  -5.3078  -0.9064   5.3977
 B8L  O9    O  O2    0  -0.471  -3.4619   0.6390   1.5786
 B8L  C14   C  CH2   0  -0.303  -4.2468  -1.4404   4.5742
 B8L  C15   C  C     0   0.600  -3.0602  -0.2079   0.6417
 B8L  O15   O  O     0  -0.437  -3.5160  -1.3150   0.4816
 B8L  C16   C  CR6   0  -0.085  -1.9751   0.3545  -0.2048
 B8L  C17   C  CR16  0  -0.249  -1.3397   1.5570   0.0996
 B8L  C18   C  CR16  0  -0.248  -0.3178   2.0227  -0.7076
 B8L  C19   C  CR6   0   0.010   0.0958   1.2889  -1.8170
 B8L  C20   C  CR16  0  -0.248  -0.5365   0.0844  -2.1136
 B8L  C21   C  CR16  0  -0.239  -1.5669  -0.3770  -1.3163
 B8L  C22   C  C     0   0.368   1.1579   1.8388  -2.7020
 B8L  O22   O  O     0  -0.378   1.3795   3.0312  -2.7355
 B8L  C23   C  CR6   0  -0.144   1.9035   0.9081  -3.5962
 B8L  C24   C  CR16  0  -0.362   1.9903   1.2075  -4.9487
 B8L  C26   C  CR6   0   0.373   2.6781   0.3718  -5.8236
 B8L  O26   O  O2    0  -0.477   2.6819   0.7328  -7.1255
 B8L  C27   C  CR16  0  -0.365   3.3087  -0.7598  -5.3146
 B8L  C28   C  CR16  0  -0.357   3.2535  -1.0426  -3.9557
 B8L  C29   C  CR6   0   0.341   2.5577  -0.2175  -3.0841
 B8L  O29   O  OH1   0  -0.618   2.5055  -0.4116  -1.7557
 B8L  C66   C  CH1   0  -0.337   3.6886   0.1121   1.9815
 B8L  C71   C  CH2   0  -0.398   4.1818   0.1955   3.4318
 B8L  C72   C  CH3   0  -0.648   3.5103   1.4880   1.3354
 B8L  C81   C  CH3   0  -0.672   5.5400   0.8670   3.5795
 B8L  C30   C  CH3   0  -0.437   3.4198  -0.0585  -8.0331
 B8L  HO1   H  HOH1  0   0.477   4.0944  -1.9698   0.5960
 B8L  H2    H  HCR6  0   0.266   0.9139  -3.3458   0.4062
 B8L  H3    H  HCR6  0   0.243  -1.0244  -2.4931   1.5856
 B8L  H5    H  HCR6  0   0.247   1.3633   0.6953   3.1589
 B8L  HN8   H  HNH1  0   0.406  -2.2369  -1.8809   3.0356
 B8L  H8    H  HCH1  0   0.260  -3.2393   0.4571   4.4854
 B8L  H9    H  HCH1  0   0.244  -4.9302  -0.6489   2.2308
 B8L  H101  H  HCH2  0   0.244  -5.9310   1.4841   2.1557
 B8L  H102  H  HCH2  0   0.244  -4.6261   2.2525   3.0373
 B8L  H111  H  HCH2  0   0.242  -6.9176   1.7875   4.2095
 B8L  H112  H  HCH2  0   0.230  -5.4423   1.6155   5.1224
 B8L  H121  H  HCH2  0   0.201  -6.7619  -0.7999   3.8279
 B8L  H122  H  HCH2  0   0.242  -7.2266  -0.1733   5.3979
 B8L  H13   H  HNH1  0   0.360  -5.6902  -1.6685   5.9405
 B8L  H141  H  HCH2  0   0.202  -4.6024  -2.1921   3.8483
 B8L  H142  H  HCH2  0   0.251  -3.5418  -1.9480   5.2356
 B8L  H17   H  HCR6  0   0.264  -1.6314   2.1293   0.9682
 B8L  H18   H  HCR6  0   0.263   0.1700   2.9564  -0.4617
 B8L  H20   H  HCR6  0   0.261  -0.2381  -0.4916  -2.9795
 B8L  H21   H  HCR6  0   0.264  -2.0510  -1.3131  -1.5584
 B8L  H24   H  HCR6  0   0.272   1.4953   2.0899  -5.3363
 B8L  H27   H  HCR6  0   0.288   3.8605  -1.4348  -5.9545
 B8L  H28   H  HCR6  0   0.277   3.7706  -1.9176  -3.5791
 B8L  H29   H  HOH1  0   0.470   2.9076  -1.2504  -1.4980
 B8L  H66   H  HCH1  0   0.216   4.4810  -0.3966   1.4200
 B8L  H711  H  HCH2  0   0.230   4.2344  -0.8167   3.8413
 B8L  H712  H  HCH2  0   0.220   3.4446   0.7327   4.0357
 B8L  H721  H  HCH3  0   0.220   2.8046   2.0994   1.9018
 B8L  H722  H  HCH3  0   0.233   4.4542   2.0308   1.2843
 B8L  H723  H  HCH3  0   0.246   3.1249   1.3879   0.3213
 B8L  H811  H  HCH3  0   0.233   5.8802   0.8219   4.6145
 B8L  H812  H  HCH3  0   0.220   6.2953   0.3755   2.9631
 B8L  H813  H  HCH3  0   0.225   5.5106   1.9185   3.2934
 B8L  H301  H  HCH3  0   0.259   3.3219   0.4132  -9.0079
 B8L  H302  H  HCH3  0   0.227   4.4802  -0.1023  -7.7691
 B8L  H303  H  HCH3  0   0.226   3.0322  -1.0792  -8.0977

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
 B8L  O1   C1    single    1.354  0.020  1.354
 B8L  O1   HO1   single    0.850  0.020  0.980
 B8L  C1   C2    aromatic  1.393  0.020  1.393
 B8L  C1   C6    aromatic  1.399  0.020  1.399
 B8L  C2   C3    aromatic  1.379  0.020  1.379
 B8L  C2   H2    single    0.930  0.020  1.080
 B8L  C3   C4    aromatic  1.394  0.020  1.394
 B8L  C3   H3    single    0.930  0.020  1.080
 B8L  C4   C5    aromatic  1.390  0.020  1.390
 B8L  C4   C7    single    1.490  0.020  1.490
 B8L  C5   C6    aromatic  1.388  0.020  1.388
 B8L  C5   H5    single    0.930  0.020  1.080
 B8L  C6   C66   single    1.514  0.020  1.514
 B8L  C7   O7    double    1.224  0.020  1.224
 B8L  C7   N8    single    1.350  0.020  1.350
 B8L  N8   C8    single    1.443  0.020  1.443
 B8L  N8   HN8   single    0.860  0.020  1.020
 B8L  C8   C9    single    1.553  0.020  1.553
 B8L  C8   C14   single    1.531  0.020  1.531
 B8L  C8   H8    single    0.970  0.020  1.090
 B8L  C9   C10   single    1.521  0.020  1.521
 B8L  C9   O9    single    1.432  0.020  1.432
 B8L  C9   H9    single    0.970  0.020  1.090
 B8L  C10  C11   single    1.533  0.020  1.533
 B8L  C10  H101  single    0.970  0.020  1.090
 B8L  C10  H102  single    0.970  0.020  1.090
 B8L  C11  C12   single    1.527  0.020  1.527
 B8L  C11  H111  single    0.970  0.020  1.090
 B8L  C11  H112  single    0.970  0.020  1.090
 B8L  C12  N13   single    1.455  0.020  1.455
 B8L  C12  H121  single    0.970  0.020  1.090
 B8L  C12  H122  single    0.970  0.020  1.090
 B8L  N13  C14   single    1.445  0.020  1.445
 B8L  N13  H13   single    0.890  0.020  1.040
 B8L  O9   C15   single    1.325  0.020  1.325
 B8L  C14  H141  single    0.970  0.020  1.090
 B8L  C14  H142  single    0.970  0.020  1.090
 B8L  C15  O15   double    1.208  0.020  1.208
 B8L  C15  C16   single    1.487  0.020  1.487
 B8L  C16  C17   aromatic  1.394  0.020  1.394
 B8L  C16  C21   aromatic  1.392  0.020  1.392
 B8L  C17  C18   aromatic  1.383  0.020  1.383
 B8L  C17  H17   single    0.930  0.020  1.080
 B8L  C18  C19   aromatic  1.393  0.020  1.393
 B8L  C18  H18   single    0.930  0.020  1.080
 B8L  C19  C20   aromatic  1.392  0.020  1.392
 B8L  C19  C22   single    1.488  0.020  1.488
 B8L  C20  C21   aromatic  1.382  0.020  1.382
 B8L  C20  H20   single    0.930  0.020  1.080
 B8L  C21  H21   single    0.930  0.020  1.080
 B8L  C22  O22   double    1.213  0.020  1.213
 B8L  C22  C23   single    1.490  0.020  1.490
 B8L  C23  C24   aromatic  1.388  0.020  1.388
 B8L  C23  C29   aromatic  1.399  0.020  1.399
 B8L  C24  C26   aromatic  1.392  0.020  1.392
 B8L  C24  H24   single    0.930  0.020  1.080
 B8L  C26  O26   single    1.351  0.020  1.351
 B8L  C26  C27   aromatic  1.392  0.020  1.392
 B8L  O26  C30   single    1.412  0.020  1.412
 B8L  C27  C28   aromatic  1.389  0.020  1.389
 B8L  C27  H27   single    0.930  0.020  1.080
 B8L  C28  C29   aromatic  1.387  0.020  1.387
 B8L  C28  H28   single    0.930  0.020  1.080
 B8L  C29  O29   single    1.344  0.020  1.344
 B8L  O29  H29   single    0.850  0.020  0.980
 B8L  C66  C71   single    1.534  0.020  1.534
 B8L  C66  C72   single    1.530  0.020  1.530
 B8L  C66  H66   single    0.970  0.020  1.090
 B8L  C71  C81   single    1.522  0.020  1.522
 B8L  C71  H711  single    0.970  0.020  1.090
 B8L  C71  H712  single    0.970  0.020  1.090
 B8L  C72  H721  single    0.970  0.020  1.090
 B8L  C72  H722  single    0.970  0.020  1.090
 B8L  C72  H723  single    0.970  0.020  1.090
 B8L  C81  H811  single    0.970  0.020  1.090
 B8L  C81  H812  single    0.970  0.020  1.090
 B8L  C81  H813  single    0.970  0.020  1.090
 B8L  C30  H301  single    0.970  0.020  1.090
 B8L  C30  H302  single    0.970  0.020  1.090
 B8L  C30  H303  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
 B8L  HO1   O1   C1    111.30  3.000
 B8L  C6    C1   C2    120.59  3.000
 B8L  C6    C1   O1    123.55  3.000
 B8L  C2    C1   O1    115.84  3.000
 B8L  H2    C2   C3    120.13  3.000
 B8L  H2    C2   C1    119.29  3.000
 B8L  C3    C2   C1    120.56  3.000
 B8L  H3    C3   C4    122.12  3.000
 B8L  H3    C3   C2    117.58  3.000
 B8L  C4    C3   C2    120.27  3.000
 B8L  C7    C4   C5    117.71  3.000
 B8L  C7    C4   C3    124.03  3.000
 B8L  C5    C4   C3    118.15  3.000
 B8L  H5    C5   C6    118.66  3.000
 B8L  H5    C5   C4    118.26  3.000
 B8L  C6    C5   C4    123.07  3.000
 B8L  C66   C6   C5    119.12  3.000
 B8L  C66   C6   C1    123.48  3.000
 B8L  C5    C6   C1    117.35  3.000
 B8L  N8    C7   O7    122.07  3.000
 B8L  N8    C7   C4    116.78  3.000
 B8L  O7    C7   C4    121.15  3.000
 B8L  HN8   N8   C8    117.52  3.000
 B8L  HN8   N8   C7    119.48  3.000
 B8L  C8    N8   C7    122.84  3.000
 B8L  H8    C8   C14   108.99  3.000
 B8L  H8    C8   C9    109.59  3.000
 B8L  C14   C8   C9    110.57  3.000
 B8L  H8    C8   N8    107.65  3.000
 B8L  C14   C8   N8    108.85  3.000
 B8L  C9    C8   N8    111.10  3.000
 B8L  H9    C9   O9    108.53  3.000
 B8L  H9    C9   C10   109.63  3.000
 B8L  O9    C9   C10   106.35  3.000
 B8L  H9    C9   C8    108.32  3.000
 B8L  O9    C9   C8    109.69  3.000
 B8L  C10   C9   C8    114.18  3.000
 B8L  H102  C10  H101  106.62  3.000
 B8L  H102  C10  C11   108.80  3.000
 B8L  H101  C10  C11   109.49  3.000
 B8L  H102  C10  C9    108.87  3.000
 B8L  H101  C10  C9    107.49  3.000
 B8L  C11   C10  C9    115.23  3.000
 B8L  H112  C11  H111  105.96  3.000
 B8L  H112  C11  C12   107.07  3.000
 B8L  H111  C11  C12   108.88  3.000
 B8L  H112  C11  C10   110.21  3.000
 B8L  H111  C11  C10   107.55  3.000
 B8L  C12   C11  C10   116.67  3.000
 B8L  H122  C12  H121  106.16  3.000
 B8L  H122  C12  N13   106.70  3.000
 B8L  H121  C12  N13   113.11  3.000
 B8L  H122  C12  C11   108.07  3.000
 B8L  H121  C12  C11   110.66  3.000
 B8L  N13   C12  C11   111.79  3.000
 B8L  H13   N13  C14   107.77  3.000
 B8L  H13   N13  C12   108.95  3.000
 B8L  C14   N13  C12   116.35  3.000
 B8L  C15   O9   C9    119.35  3.000
 B8L  H142  C14  H141  106.85  3.000
 B8L  H142  C14  N13   107.50  3.000
 B8L  H141  C14  N13   112.94  3.000
 B8L  H142  C14  C8    107.89  3.000
 B8L  H141  C14  C8    108.12  3.000
 B8L  N13   C14  C8    113.25  3.000
 B8L  C16   C15  O15   123.14  3.000
 B8L  C16   C15  O9    112.46  3.000
 B8L  O15   C15  O9    124.41  3.000
 B8L  C21   C16  C17   119.61  3.000
 B8L  C21   C16  C15   118.03  3.000
 B8L  C17   C16  C15   122.33  3.000
 B8L  H17   C17  C18   119.37  3.000
 B8L  H17   C17  C16   120.64  3.000
 B8L  C18   C17  C16   120.00  3.000
 B8L  H18   C18  C19   120.12  3.000
 B8L  H18   C18  C17   119.42  3.000
 B8L  C19   C18  C17   120.46  3.000
 B8L  C22   C19  C20   121.15  3.000
 B8L  C22   C19  C18   119.41  3.000
 B8L  C20   C19  C18   119.37  3.000
 B8L  H20   C20  C21   119.31  3.000
 B8L  H20   C20  C19   120.39  3.000
 B8L  C21   C20  C19   120.30  3.000
 B8L  H21   C21  C20   119.58  3.000
 B8L  H21   C21  C16   120.17  3.000
 B8L  C20   C21  C16   120.25  3.000
 B8L  C23   C22  O22   120.38  3.000
 B8L  C23   C22  C19   118.89  3.000
 B8L  O22   C22  C19   120.66  3.000
 B8L  C29   C23  C24   120.06  3.000
 B8L  C29   C23  C22   121.11  3.000
 B8L  C24   C23  C22   118.76  3.000
 B8L  H24   C24  C26   119.34  3.000
 B8L  H24   C24  C23   119.71  3.000
 B8L  C26   C24  C23   120.93  3.000
 B8L  C27   C26  O26   124.64  3.000
 B8L  C27   C26  C24   118.83  3.000
 B8L  O26   C26  C24   116.53  3.000
 B8L  C30   O26  C26   118.10  3.000
 B8L  H27   C27  C28   118.17  3.000
 B8L  H27   C27  C26   121.48  3.000
 B8L  C28   C27  C26   120.35  3.000
 B8L  H28   C28  C29   120.07  3.000
 B8L  H28   C28  C27   119.03  3.000
 B8L  C29   C28  C27   120.89  3.000
 B8L  O29   C29  C28   123.69  3.000
 B8L  O29   C29  C23   117.39  3.000
 B8L  C28   C29  C23   118.89  3.000
 B8L  H29   O29  C29   111.92  3.000
 B8L  H66   C66  C72   106.57  3.000
 B8L  H66   C66  C71   106.08  3.000
 B8L  C72   C66  C71   112.81  3.000
 B8L  H66   C66  C6    110.27  3.000
 B8L  C72   C66  C6    109.80  3.000
 B8L  C71   C66  C6    111.14  3.000
 B8L  H712  C71  H711  106.28  3.000
 B8L  H712  C71  C81   109.34  3.000
 B8L  H711  C71  C81   109.22  3.000
 B8L  H712  C71  C66   109.38  3.000
 B8L  H711  C71  C66   108.62  3.000
 B8L  C81   C71  C66   113.73  3.000
 B8L  H723  C72  H722  107.97  3.000
 B8L  H723  C72  H721  107.79  3.000
 B8L  H722  C72  H721  107.76  3.000
 B8L  H723  C72  C66   110.59  3.000
 B8L  H722  C72  C66   111.51  3.000
 B8L  H721  C72  C66   111.08  3.000
 B8L  H813  C81  H812  107.74  3.000
 B8L  H813  C81  H811  107.31  3.000
 B8L  H812  C81  H811  107.55  3.000
 B8L  H813  C81  C71   112.08  3.000
 B8L  H812  C81  C71   111.34  3.000
 B8L  H811  C81  C71   110.62  3.000
 B8L  H303  C30  H302  108.70  3.000
 B8L  H303  C30  H301  108.67  3.000
 B8L  H302  C30  H301  108.73  3.000
 B8L  H303  C30  O26   112.06  3.000
 B8L  H302  C30  O26   111.96  3.000
 B8L  H301  C30  O26   106.62  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
 B8L  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 B8L  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 B8L  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 B8L  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 B8L  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 B8L  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 B8L  CONST_07  C19   C18  C17  C16     0.00   0.0  0
 B8L  CONST_08  C19   C20  C21  C16     0.00   0.0  0
 B8L  CONST_09  C20   C21  C16  C17     0.00   0.0  0
 B8L  CONST_10  C20   C19  C18  C17     0.00   0.0  0
 B8L  CONST_11  C21   C16  C17  C18     0.00   0.0  0
 B8L  CONST_12  C21   C20  C19  C18     0.00   0.0  0
 B8L  CONST_13  C27   C26  C24  C23     0.00   0.0  0
 B8L  CONST_14  C27   C28  C29  C23     0.00   0.0  0
 B8L  CONST_15  C28   C29  C23  C24     0.00   0.0  0
 B8L  CONST_16  C28   C27  C26  C24     0.00   0.0  0
 B8L  CONST_17  C29   C23  C24  C26     0.00   0.0  0
 B8L  CONST_18  C29   C28  C27  C26     0.00   0.0  0
 B8L  CONST_19  C3    C2   C1   O1    180.00   0.0  0
 B8L  CONST_20  C5    C6   C1   O1    180.00   0.0  0
 B8L  CONST_21  C66   C6   C1   C2    180.00   0.0  0
 B8L  CONST_22  C7    C4   C3   C2    180.00   0.0  0
 B8L  CONST_23  C66   C6   C5   C4    180.00   0.0  0
 B8L  CONST_24  C7    C4   C5   C6    180.00   0.0  0
 B8L  CONST_25  C18   C17  C16  C15   180.00   0.0  0
 B8L  CONST_26  C20   C21  C16  C15   180.00   0.0  0
 B8L  CONST_27  C22   C19  C18  C17   180.00   0.0  0
 B8L  CONST_28  C22   C19  C20  C21   180.00   0.0  0
 B8L  CONST_29  C26   C24  C23  C22   180.00   0.0  0
 B8L  CONST_30  C28   C29  C23  C22   180.00   0.0  0
 B8L  CONST_31  O26   C26  C24  C23   180.00   0.0  0
 B8L  CONST_32  O29   C29  C23  C24   180.00   0.0  0
 B8L  CONST_33  C28   C27  C26  O26   180.00   0.0  0
 B8L  CONST_34  O29   C29  C28  C27   180.00   0.0  0
 B8L  CONST_35  H3    C3   C2   C1    180.00   0.0  0
 B8L  CONST_36  H5    C5   C6   C1    180.00   0.0  0
 B8L  CONST_37  H2    C2   C3   C4    180.00   0.0  0
 B8L  CONST_38  H18   C18  C17  C16   180.00   0.0  0
 B8L  CONST_39  H20   C20  C21  C16   180.00   0.0  0
 B8L  CONST_40  H21   C21  C16  C17   180.00   0.0  0
 B8L  CONST_41  H17   C17  C18  C19   180.00   0.0  0
 B8L  CONST_42  H28   C28  C29  C23   180.00   0.0  0
 B8L  CONST_43  H27   C27  C26  C24   180.00   0.0  0
 B8L  CONST_44  H24   C24  C26  C27   180.00   0.0  0
 B8L  CONST_45  C8    N8   C7   C4    180.00   0.0  0
 B8L  CONST_46  C8    N8   C7   O7      0.00   0.0  0
 B8L  CONST_47  HN8   N8   C7   C4      0.00   0.0  0
 B8L  Var_01    C23   C22  C19  C18   160.29  30.0  2
 B8L  Var_02    C24   C23  C22  C19   127.90  30.0  2
 B8L  Var_03    O7    C7   C4   C3   -164.38  30.0  2
 B8L  Var_04    C16   C15  O9   C9   -169.04  30.0  3
 B8L  Var_05    C17   C16  C15  O9      8.72  30.0  2
 B8L  Var_06    H301  C30  O26  C26  -178.16  30.0  3
 B8L  Var_07    H811  C81  C71  C66  -175.08  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
 B8L  chir_01  C8   N8  C9   C14  negativ
 B8L  chir_02  C9   O9  C10  C8   positiv
 B8L  chir_03  C66  C6  C71  C72  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
 B8L  plan-1  O1   0.020
 B8L  plan-1  C1   0.020
 B8L  plan-1  C2   0.020
 B8L  plan-1  C3   0.020
 B8L  plan-1  C4   0.020
 B8L  plan-1  C5   0.020
 B8L  plan-1  C6   0.020
 B8L  plan-1  C7   0.020
 B8L  plan-1  C66  0.020
 B8L  plan-1  H2   0.020
 B8L  plan-1  H3   0.020
 B8L  plan-1  H5   0.020
 B8L  plan-2  C15  0.020
 B8L  plan-2  C16  0.020
 B8L  plan-2  C17  0.020
 B8L  plan-2  C18  0.020
 B8L  plan-2  C19  0.020
 B8L  plan-2  C20  0.020
 B8L  plan-2  C21  0.020
 B8L  plan-2  C22  0.020
 B8L  plan-2  H17  0.020
 B8L  plan-2  H18  0.020
 B8L  plan-2  H20  0.020
 B8L  plan-2  H21  0.020
 B8L  plan-3  C22  0.020
 B8L  plan-3  C23  0.020
 B8L  plan-3  C24  0.020
 B8L  plan-3  C26  0.020
 B8L  plan-3  O26  0.020
 B8L  plan-3  C27  0.020
 B8L  plan-3  C28  0.020
 B8L  plan-3  C29  0.020
 B8L  plan-3  O29  0.020
 B8L  plan-3  H24  0.020
 B8L  plan-3  H27  0.020
 B8L  plan-3  H28  0.020
 B8L  plan-4  C4   0.020
 B8L  plan-4  C7   0.020
 B8L  plan-4  O7   0.020
 B8L  plan-4  N8   0.020
 B8L  plan-4  C8   0.020
 B8L  plan-4  HN8  0.020
 B8L  plan-5  C19  0.020
 B8L  plan-5  C22  0.020
 B8L  plan-5  O22  0.020
 B8L  plan-5  C23  0.020
 B8L  plan-6  O9   0.020
 B8L  plan-6  C15  0.020
 B8L  plan-6  O15  0.020
 B8L  plan-6  C16  0.020

