# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 02:10:08 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: 3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[C@@H]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N
#
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
 BH0  BH0  3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile  ligand  73  43  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BH0
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
 BH0  C1    C  CH1   0  -0.123  -0.0727  -3.4800   0.5371
 BH0  C2    C  CH2   0  -0.556  -0.6752  -3.3169   1.9404
 BH0  C3    C  CR6   0   0.148  -1.5813  -4.4646   2.2921
 BH0  C4    C  CR16  0  -0.302  -2.9646  -4.3176   2.2868
 BH0  C5    C  CR16  0  -0.249  -3.7952  -5.3936   2.5755
 BH0  C6    C  CR16  0  -0.273  -3.2517  -6.6356   2.8723
 BH0  C7    C  CR16  0  -0.240  -1.8707  -6.7931   2.8852
 BH0  C8    C  CR16  0  -0.303  -1.0458  -5.7153   2.5985
 BH0  C9    C  CH1   0   0.068   1.0304  -2.4689   0.2085
 BH0  O1    O  OH1   0  -0.663   2.0405  -2.6319   1.1726
 BH0  C10   C  CH2   0  -0.348   0.5417  -1.0288   0.1860
 BH0  N1    N  N     0  -0.466  -0.5684  -0.8562  -0.7386
 BH0  S1    S  S     0   1.405  -0.3107  -0.6580  -2.3802
 BH0  O2    O  OS    0  -0.615  -1.0464  -1.6701  -3.1177
 BH0  N2    N  NT    0  -0.368  -1.7911  -1.3505  -0.3803
 BH0  N3    N  NT    0  -0.499  -1.0877  -3.5771  -0.5160
 BH0  C11   C  C     0   0.756  -2.1085  -2.6820  -0.6479
 BH0  O3    O  O     0  -0.479  -3.2440  -2.9814  -0.9643
 BH0  C14   C  CH2   0  -0.353  -1.3220  -4.9146  -1.0560
 BH0  C15   C  CH2   0  -0.382  -2.8827  -0.3927  -0.1811
 BH0  C12   C  CR6   0  -0.174  -1.0884   0.8997  -2.7211
 BH0  C17   C  CR16  0  -0.284   0.4152  -6.7380  -1.1437
 BH0  C18   C  CR16  0  -0.373   1.5620  -7.3183  -1.6707
 BH0  C19   C  CR6   0   0.344   2.2591  -6.6738  -2.6864
 BH0  C20   C  CR16  0  -0.327   1.7929  -5.4497  -3.1675
 BH0  C21   C  CR16  0  -0.275   0.6457  -4.8897  -2.6351
 BH0  C22   C  CR6   0   0.050  -0.0641  -5.5230  -1.6153
 BH0  C23   C  CR16  0  -0.275  -3.0801  -0.4097   2.3229
 BH0  C24   C  CR16  0  -0.380  -3.7569  -0.6844   3.5001
 BH0  C25   C  CR6   0   0.353  -5.0415  -1.2228   3.4518
 BH0  C26   C  CR16  0  -0.334  -5.6316  -1.4748   2.2158
 BH0  C27   C  CR16  0  -0.261  -4.9355  -1.2005   1.0492
 BH0  C28   C  CR6   0   0.079  -3.6510  -0.6690   1.0806
 BH0  O5    O  OH1   0  -0.631  -5.7509  -1.5085   4.5609
 BH0  C31   C  CR16  0  -0.233  -2.2665   0.9276  -3.4427
 BH0  C32   C  CR16  0  -0.206  -0.4890   2.0640  -2.2548
 BH0  O8    O  OS    0  -0.629   1.1211  -0.5023  -2.5611
 BH0  C33   C  CR6   0   0.018  -2.8600   2.1639  -3.6900
 BH0  C34   C  CR16  0  -0.234  -1.0916   3.2843  -2.5112
 BH0  C13   C  CR16  0  -0.217  -2.2777   3.3413  -3.2262
 BH0  C16   C  CSP   0   0.067  -4.0790   2.2183  -4.4319
 BH0  N4    N  NS    0  -0.237  -5.0610   2.2628  -5.0314
 BH0  H11   H  HCH1  0   0.287   0.4354  -4.4476   0.5212
 BH0  H21   H  HCH2  0   0.264  -1.2245  -2.3784   2.0226
 BH0  H22   H  HCH2  0   0.267   0.1461  -3.2647   2.6575
 BH0  H44   H  HCR6  0   0.260  -3.4029  -3.3539   2.0584
 BH0  H55   H  HCR6  0   0.248  -4.8695  -5.2591   2.5688
 BH0  H66   H  HCR6  0   0.252  -3.8977  -7.4746   3.0977
 BH0  H77   H  HCR6  0   0.252  -1.4367  -7.7556   3.1241
 BH0  H88   H  HCR6  0   0.246   0.0306  -5.8479   2.6125
 BH0  H99   H  HCH1  0   0.230   1.4000  -2.7234  -0.7945
 BH0  H101  H  HCH2  0   0.280   0.1849  -0.7142   1.1681
 BH0  H102  H  HCH2  0   0.285   1.3498  -0.3507  -0.0862
 BH0  H141  H  HCH2  0   0.270  -2.0681  -4.8327  -1.8451
 BH0  H142  H  HCH2  0   0.253  -1.7443  -5.5721  -0.2898
 BH0  H151  H  HCH2  0   0.261  -3.5563  -0.3756  -1.0405
 BH0  H152  H  HCH2  0   0.277  -2.4100   0.5871  -0.1201
 BH0  H117  H  HCR6  0   0.252  -0.1128  -7.2511  -0.3481
 BH0  H118  H  HCR6  0   0.270   1.9094  -8.2696  -1.2842
 BH0  H220  H  HCR6  0   0.262   2.3329  -4.9441  -3.9586
 BH0  H221  H  HCR6  0   0.255   0.2980  -3.9382  -3.0194
 BH0  H223  H  HCR6  0   0.261  -2.0855   0.0192   2.3799
 BH0  H224  H  HCR6  0   0.272  -3.2873  -0.4738   4.4542
 BH0  H226  H  HCR6  0   0.262  -6.6303  -1.8913   2.1720
 BH0  H227  H  HCR6  0   0.250  -5.4025  -1.4111   0.0954
 BH0  H331  H  HCR6  0   0.314  -2.7261   0.0205  -3.8099
 BH0  H332  H  HCR6  0   0.301   0.4376   2.0306  -1.6966
 BH0  H334  H  HCR6  0   0.295  -0.6344   4.1963  -2.1551
 BH0  H113  H  HCR6  0   0.300  -2.7488   4.2937  -3.4257
 BH0  HO1   H  HOH1  0   0.474  -5.2295  -1.3226   5.3496
 BH0  HO2   H  HOH1  0   0.474   3.6060  -8.0229  -2.8303
 BH0  HO3   H  HOH1  0   0.462   2.8106  -2.1223   0.9010
 BH0  O4    O  OH1   0  -0.633   3.3807  -7.1794  -3.2383

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
 BH0  C1   C2    single    1.536  0.020  1.536
 BH0  C1   C9    single    1.532  0.020  1.532
 BH0  C1   N3    single    1.466  0.020  1.466
 BH0  C1   H11   single    0.970  0.020  1.090
 BH0  C2   C3    single    1.504  0.020  1.504
 BH0  C2   H21   single    0.970  0.020  1.090
 BH0  C2   H22   single    0.970  0.020  1.090
 BH0  C3   C4    aromatic  1.391  0.020  1.391
 BH0  C3   C8    aromatic  1.395  0.020  1.395
 BH0  C4   C5    aromatic  1.390  0.020  1.390
 BH0  C4   H44   single    0.930  0.020  1.080
 BH0  C5   C6    aromatic  1.388  0.020  1.388
 BH0  C5   H55   single    0.930  0.020  1.080
 BH0  C6   C7    aromatic  1.390  0.020  1.390
 BH0  C6   H66   single    0.930  0.020  1.080
 BH0  C7   C8    aromatic  1.387  0.020  1.387
 BH0  C7   H77   single    0.930  0.020  1.080
 BH0  C8   H88   single    0.930  0.020  1.080
 BH0  C9   O1    single    1.406  0.020  1.406
 BH0  C9   C10   single    1.521  0.020  1.521
 BH0  C9   H99   single    0.970  0.020  1.090
 BH0  C10  N1    single    1.455  0.020  1.455
 BH0  C10  H101  single    0.970  0.020  1.090
 BH0  C10  H102  single    0.970  0.020  1.090
 BH0  N1   S1    single    1.673  0.020  1.673
 BH0  N1   N2    single    1.367  0.020  1.367
 BH0  S1   O2    double    1.452  0.020  1.452
 BH0  S1   C12   single    1.774  0.020  1.774
 BH0  S1   O8    double    1.452  0.020  1.452
 BH0  N2   C11   single    1.395  0.020  1.395
 BH0  N2   C15   single    1.466  0.020  1.466
 BH0  N3   C11   single    1.364  0.020  1.364
 BH0  N3   C14   single    1.461  0.020  1.461
 BH0  C11  O3    double    1.216  0.020  1.216
 BH0  C14  C22   single    1.505  0.020  1.505
 BH0  C14  H141  single    0.970  0.020  1.090
 BH0  C14  H142  single    0.970  0.020  1.090
 BH0  C15  C28   single    1.503  0.020  1.503
 BH0  C15  H151  single    0.970  0.020  1.090
 BH0  C15  H152  single    0.970  0.020  1.090
 BH0  C12  C31   aromatic  1.382  0.020  1.382
 BH0  C12  C32   aromatic  1.390  0.020  1.390
 BH0  C17  C18   aromatic  1.389  0.020  1.389
 BH0  C17  C22   aromatic  1.389  0.020  1.389
 BH0  C17  H117  single    0.930  0.020  1.080
 BH0  C18  C19   aromatic  1.390  0.020  1.390
 BH0  C18  H118  single    0.930  0.020  1.080
 BH0  C19  C20   aromatic  1.395  0.020  1.395
 BH0  C19  O4    single    1.348  0.020  1.348
 BH0  C20  C21   aromatic  1.383  0.020  1.383
 BH0  C20  H220  single    0.930  0.020  1.080
 BH0  C21  C22   aromatic  1.395  0.020  1.395
 BH0  C21  H221  single    0.930  0.020  1.080
 BH0  C23  C24   aromatic  1.385  0.020  1.385
 BH0  C23  C28   aromatic  1.392  0.020  1.392
 BH0  C23  H223  single    0.930  0.020  1.080
 BH0  C24  C25   aromatic  1.394  0.020  1.394
 BH0  C24  H224  single    0.930  0.020  1.080
 BH0  C25  C26   aromatic  1.393  0.020  1.393
 BH0  C25  O5    single    1.347  0.020  1.347
 BH0  C26  C27   aromatic  1.386  0.020  1.386
 BH0  C26  H226  single    0.930  0.020  1.080
 BH0  C27  C28   aromatic  1.391  0.020  1.391
 BH0  C27  H227  single    0.930  0.020  1.080
 BH0  C31  C33   aromatic  1.394  0.020  1.394
 BH0  C31  H331  single    0.930  0.020  1.080
 BH0  C32  C34   aromatic  1.385  0.020  1.385
 BH0  C32  H332  single    0.930  0.020  1.080
 BH0  C33  C13   aromatic  1.393  0.020  1.393
 BH0  C33  C16   single    1.428  0.020  1.428
 BH0  C34  C13   aromatic  1.386  0.020  1.386
 BH0  C34  H334  single    0.930  0.020  1.080
 BH0  C13  H113  single    0.930  0.020  1.080
 BH0  C16  N4    triple    1.151  0.020  1.151
 BH0  HO1  O5    single    0.850  0.020  0.980
 BH0  HO2  O4    single    0.850  0.020  0.980
 BH0  HO3  O1    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
 BH0  H11   C1   N3    104.65  3.000
 BH0  H11   C1   C9    104.27  3.000
 BH0  N3    C1   C9    112.84  3.000
 BH0  H11   C1   C2    106.84  3.000
 BH0  N3    C1   C2    113.07  3.000
 BH0  C9    C1   C2    114.10  3.000
 BH0  H22   C2   H21   106.76  3.000
 BH0  H22   C2   C3    109.65  3.000
 BH0  H21   C2   C3    109.61  3.000
 BH0  H22   C2   C1    108.07  3.000
 BH0  H21   C2   C1    110.97  3.000
 BH0  C3    C2   C1    111.65  3.000
 BH0  C8    C3   C4    118.52  3.000
 BH0  C8    C3   C2    120.29  3.000
 BH0  C4    C3   C2    121.17  3.000
 BH0  H44   C4   C5    119.40  3.000
 BH0  H44   C4   C3    119.81  3.000
 BH0  C5    C4   C3    120.78  3.000
 BH0  H55   C5   C6    120.07  3.000
 BH0  H55   C5   C4    119.71  3.000
 BH0  C6    C5   C4    120.22  3.000
 BH0  H66   C6   C7    120.21  3.000
 BH0  H66   C6   C5    120.30  3.000
 BH0  C7    C6   C5    119.50  3.000
 BH0  H77   C7   C8    119.86  3.000
 BH0  H77   C7   C6    120.07  3.000
 BH0  C8    C7   C6    120.06  3.000
 BH0  H88   C8   C7    119.51  3.000
 BH0  H88   C8   C3    119.57  3.000
 BH0  C7    C8   C3    120.92  3.000
 BH0  H99   C9   C10   108.29  3.000
 BH0  H99   C9   O1    110.95  3.000
 BH0  C10   C9   O1    110.53  3.000
 BH0  H99   C9   C1    106.57  3.000
 BH0  C10   C9   C1    113.37  3.000
 BH0  O1    C9   C1    107.08  3.000
 BH0  HO3   O1   C9    108.66  3.000
 BH0  H102  C10  H101  106.74  3.000
 BH0  H102  C10  N1    109.47  3.000
 BH0  H101  C10  N1    106.76  3.000
 BH0  H102  C10  C9    110.78  3.000
 BH0  H101  C10  C9    111.39  3.000
 BH0  N1    C10  C9    111.52  3.000
 BH0  N2    N1   S1    115.96  3.000
 BH0  N2    N1   C10   118.23  3.000
 BH0  S1    N1   C10   121.33  3.000
 BH0  O8    S1   C12   108.32  3.000
 BH0  O8    S1   O2    120.73  3.000
 BH0  C12   S1   O2    106.99  3.000
 BH0  O8    S1   N1    106.67  3.000
 BH0  C12   S1   N1    103.00  3.000
 BH0  O2    S1   N1    109.73  3.000
 BH0  C15   N2   C11   118.71  3.000
 BH0  C15   N2   N1    117.75  3.000
 BH0  C11   N2   N1    119.91  3.000
 BH0  C14   N3   C11   116.41  3.000
 BH0  C14   N3   C1    115.92  3.000
 BH0  C11   N3   C1    122.97  3.000
 BH0  O3    C11  N3    124.22  3.000
 BH0  O3    C11  N2    119.83  3.000
 BH0  N3    C11  N2    115.95  3.000
 BH0  H142  C14  H141  106.75  3.000
 BH0  H142  C14  C22   109.86  3.000
 BH0  H141  C14  C22   109.50  3.000
 BH0  H142  C14  N3    110.68  3.000
 BH0  H141  C14  N3    107.98  3.000
 BH0  C22   C14  N3    111.92  3.000
 BH0  H152  C15  H151  107.31  3.000
 BH0  H152  C15  C28   109.88  3.000
 BH0  H151  C15  C28   110.38  3.000
 BH0  H152  C15  N2    105.79  3.000
 BH0  H151  C15  N2    111.27  3.000
 BH0  C28   C15  N2    112.00  3.000
 BH0  C32   C12  C31   121.73  3.000
 BH0  C32   C12  S1    118.81  3.000
 BH0  C31   C12  S1    119.46  3.000
 BH0  H117  C17  C22   119.69  3.000
 BH0  H117  C17  C18   118.87  3.000
 BH0  C22   C17  C18   121.44  3.000
 BH0  H118  C18  C19   120.43  3.000
 BH0  H118  C18  C17   119.73  3.000
 BH0  C19   C18  C17   119.83  3.000
 BH0  O4    C19  C20   117.76  3.000
 BH0  O4    C19  C18   122.84  3.000
 BH0  C20   C19  C18   119.40  3.000
 BH0  H220  C20  C21   120.37  3.000
 BH0  H220  C20  C19   119.65  3.000
 BH0  C21   C20  C19   119.97  3.000
 BH0  H221  C21  C22   119.66  3.000
 BH0  H221  C21  C20   119.03  3.000
 BH0  C22   C21  C20   121.31  3.000
 BH0  C21   C22  C17   118.03  3.000
 BH0  C21   C22  C14   120.90  3.000
 BH0  C17   C22  C14   121.06  3.000
 BH0  H223  C23  C28   119.79  3.000
 BH0  H223  C23  C24   118.80  3.000
 BH0  C28   C23  C24   121.41  3.000
 BH0  H224  C24  C25   120.32  3.000
 BH0  H224  C24  C23   119.85  3.000
 BH0  C25   C24  C23   119.83  3.000
 BH0  O5    C25  C26   117.98  3.000
 BH0  O5    C25  C24   122.60  3.000
 BH0  C26   C25  C24   119.42  3.000
 BH0  H226  C26  C27   120.34  3.000
 BH0  H226  C26  C25   119.76  3.000
 BH0  C27   C26  C25   119.89  3.000
 BH0  H227  C27  C28   119.52  3.000
 BH0  H227  C27  C26   119.11  3.000
 BH0  C28   C27  C26   121.37  3.000
 BH0  C27   C28  C23   118.06  3.000
 BH0  C27   C28  C15   121.57  3.000
 BH0  C23   C28  C15   120.37  3.000
 BH0  HO1   O5   C25   110.36  3.000
 BH0  H331  C31  C33   120.20  3.000
 BH0  H331  C31  C12   121.52  3.000
 BH0  C33   C31  C12   118.28  3.000
 BH0  H332  C32  C34   119.68  3.000
 BH0  H332  C32  C12   121.09  3.000
 BH0  C34   C32  C12   119.23  3.000
 BH0  C16   C33  C13   119.85  3.000
 BH0  C16   C33  C31   119.31  3.000
 BH0  C13   C33  C31   120.84  3.000
 BH0  H334  C34  C13   119.82  3.000
 BH0  H334  C34  C32   119.91  3.000
 BH0  C13   C34  C32   120.27  3.000
 BH0  H113  C13  C34   120.28  3.000
 BH0  H113  C13  C33   120.07  3.000
 BH0  C34   C13  C33   119.65  3.000
 BH0  N4    C16  C33   180.00  3.000
 BH0  HO2   O4   C19   110.45  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
 BH0  CONST_01  C6    C5   C4   C3      0.00   0.0  0
 BH0  CONST_02  C6    C7   C8   C3      0.00   0.0  0
 BH0  CONST_03  C7    C8   C3   C4      0.00   0.0  0
 BH0  CONST_04  C7    C6   C5   C4      0.00   0.0  0
 BH0  CONST_05  C8    C3   C4   C5      0.00   0.0  0
 BH0  CONST_06  C8    C7   C6   C5      0.00   0.0  0
 BH0  CONST_07  C13   C33  C31  C12     0.00   0.0  0
 BH0  CONST_08  C13   C34  C32  C12     0.00   0.0  0
 BH0  CONST_09  C20   C19  C18  C17     0.00   0.0  0
 BH0  CONST_10  C20   C21  C22  C17     0.00   0.0  0
 BH0  CONST_11  C21   C22  C17  C18     0.00   0.0  0
 BH0  CONST_12  C21   C20  C19  C18     0.00   0.0  0
 BH0  CONST_13  C22   C17  C18  C19     0.00   0.0  0
 BH0  CONST_14  C22   C21  C20  C19     0.00   0.0  0
 BH0  CONST_15  C26   C25  C24  C23     0.00   0.0  0
 BH0  CONST_16  C26   C27  C28  C23     0.00   0.0  0
 BH0  CONST_17  C27   C28  C23  C24     0.00   0.0  0
 BH0  CONST_18  C27   C26  C25  C24     0.00   0.0  0
 BH0  CONST_19  C28   C23  C24  C25     0.00   0.0  0
 BH0  CONST_20  C28   C27  C26  C25     0.00   0.0  0
 BH0  CONST_21  C34   C32  C12  C31     0.00   0.0  0
 BH0  CONST_22  C34   C13  C33  C31     0.00   0.0  0
 BH0  CONST_23  C33   C31  C12  C32     0.00   0.0  0
 BH0  CONST_24  C33   C13  C34  C32     0.00   0.0  0
 BH0  CONST_25  C5    C4   C3   C2    180.00   0.0  0
 BH0  CONST_26  C7    C8   C3   C2    180.00   0.0  0
 BH0  CONST_27  C33   C31  C12  S1    180.00   0.0  0
 BH0  CONST_28  C34   C32  C12  S1    180.00   0.0  0
 BH0  CONST_29  C18   C17  C22  C14   180.00   0.0  0
 BH0  CONST_30  C20   C21  C22  C14   180.00   0.0  0
 BH0  CONST_31  C24   C23  C28  C15   180.00   0.0  0
 BH0  CONST_32  C26   C27  C28  C15   180.00   0.0  0
 BH0  CONST_33  C16   C33  C31  C12   180.00   0.0  0
 BH0  CONST_34  O4    C19  C18  C17   180.00   0.0  0
 BH0  CONST_35  O4    C19  C20  C21   180.00   0.0  0
 BH0  CONST_36  O5    C25  C24  C23   180.00   0.0  0
 BH0  CONST_37  O5    C25  C26  C27   180.00   0.0  0
 BH0  CONST_38  C16   C33  C13  C34   180.00   0.0  0
 BH0  CONST_39  H55   C5   C4   C3    180.00   0.0  0
 BH0  CONST_40  H77   C7   C8   C3    180.00   0.0  0
 BH0  CONST_41  H88   C8   C3   C4    180.00   0.0  0
 BH0  CONST_42  H66   C6   C5   C4    180.00   0.0  0
 BH0  CONST_43  H44   C4   C5   C6    180.00   0.0  0
 BH0  CONST_44  H334  C34  C32  C12   180.00   0.0  0
 BH0  CONST_45  H221  C21  C22  C17   180.00   0.0  0
 BH0  CONST_46  H220  C20  C19  C18   180.00   0.0  0
 BH0  CONST_47  H117  C17  C18  C19   180.00   0.0  0
 BH0  CONST_48  H118  C18  C19  C20   180.00   0.0  0
 BH0  CONST_49  H227  C27  C28  C23   180.00   0.0  0
 BH0  CONST_50  H226  C26  C25  C24   180.00   0.0  0
 BH0  CONST_51  H223  C23  C24  C25   180.00   0.0  0
 BH0  CONST_52  H224  C24  C25  C26   180.00   0.0  0
 BH0  CONST_53  H332  C32  C12  C31   180.00   0.0  0
 BH0  CONST_54  H113  C13  C33  C31   180.00   0.0  0
 BH0  CONST_55  H331  C31  C12  C32   180.00   0.0  0
 BH0  Var_01    C4    C3   C2   C1   -105.08  30.0  2
 BH0  Var_02    C31   C12  S1   N1   -108.75  30.0  2
 BH0  Var_03    C23   C28  C15  N2     71.65  30.0  2
 BH0  Var_04    C17   C22  C14  N3    122.54  30.0  2

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
 BH0  chir_01  C1  C2  C9  N3   positiv
 BH0  chir_02  C9  O1  C1  C10  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
 BH0  plan-1  C2    0.020
 BH0  plan-1  C3    0.020
 BH0  plan-1  C4    0.020
 BH0  plan-1  C5    0.020
 BH0  plan-1  C6    0.020
 BH0  plan-1  C7    0.020
 BH0  plan-1  C8    0.020
 BH0  plan-1  H44   0.020
 BH0  plan-1  H55   0.020
 BH0  plan-1  H66   0.020
 BH0  plan-1  H77   0.020
 BH0  plan-1  H88   0.020
 BH0  plan-2  S1    0.020
 BH0  plan-2  C12   0.020
 BH0  plan-2  C31   0.020
 BH0  plan-2  C32   0.020
 BH0  plan-2  C33   0.020
 BH0  plan-2  C34   0.020
 BH0  plan-2  C13   0.020
 BH0  plan-2  C16   0.020
 BH0  plan-2  N4    0.020
 BH0  plan-2  H331  0.020
 BH0  plan-2  H332  0.020
 BH0  plan-2  H334  0.020
 BH0  plan-2  H113  0.020
 BH0  plan-3  C14   0.020
 BH0  plan-3  C17   0.020
 BH0  plan-3  C18   0.020
 BH0  plan-3  C19   0.020
 BH0  plan-3  C20   0.020
 BH0  plan-3  C21   0.020
 BH0  plan-3  C22   0.020
 BH0  plan-3  H117  0.020
 BH0  plan-3  H118  0.020
 BH0  plan-3  H220  0.020
 BH0  plan-3  H221  0.020
 BH0  plan-3  O4    0.020
 BH0  plan-4  C15   0.020
 BH0  plan-4  C23   0.020
 BH0  plan-4  C24   0.020
 BH0  plan-4  C25   0.020
 BH0  plan-4  C26   0.020
 BH0  plan-4  C27   0.020
 BH0  plan-4  C28   0.020
 BH0  plan-4  O5    0.020
 BH0  plan-4  H223  0.020
 BH0  plan-4  H224  0.020
 BH0  plan-4  H226  0.020
 BH0  plan-4  H227  0.020
 BH0  plan-5  C1    0.020
 BH0  plan-5  N1    0.020
 BH0  plan-5  N2    0.020
 BH0  plan-5  N3    0.020
 BH0  plan-5  C11   0.020
 BH0  plan-5  O3    0.020
 BH0  plan-5  C14   0.020
 BH0  plan-5  C15   0.020

