# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 14:16:39 2022
#   Inital geometry file: a 236 line input string
#   Ligand name: (2S)-({N-[(3S)-3-({N-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetyl]-3-cyclopropyl-L-alanyl}amino)-4-cyclopropyl-2-oxobutanoyl]glycyl}amino)(phenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c4ccccc4
#
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
 BNH  BNH  '(2S)-({N-[(3S)-3-({N-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetyl]-3-cyclopropyl-L-alanyl}amino)-4-cyclopropyl-2-oxobutanoyl]glycyl}amino)(phenyl)ethanoic acid'  ligand  100  50  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BNH
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
 BNH  C1    C  C      0   0.754  192.2397  -10.9462  48.6505
 BNH  O2    O  O      0  -0.509  193.1334  -11.4460  49.3026
 BNH  O3    O  O2     0  -0.485  190.9980  -11.4267  48.5557
 BNH  C4    C  CH2    0  -0.165  190.6000  -12.5024  49.4080
 BNH  C5    C  CH1    0  -0.261  189.8116  -12.0084  50.6137
 BNH  C6    C  CH3    0  -0.661  189.3228  -13.2216  51.4002
 BNH  C7    C  CH3    0  -0.671  190.6191  -11.0738  51.5081
 BNH  N8    N  NH1    0  -0.661  192.3833   -9.8365  47.8959
 BNH  C9    C  CH1    0  -0.162  193.5784   -9.0328  47.9893
 BNH  C10   C  CH1    0  -0.265  193.6233   -8.0144  46.8427
 BNH  C11   C  CH2    0  -0.443  194.8187   -7.0686  46.9750
 BNH  C12   C  CH2    0  -0.414  193.6653   -8.7207  45.4859
 BNH  C13   C  CH2    0  -0.437  194.8666   -6.0695  45.8237
 BNH  C14   C  CH2    0  -0.432  193.7112   -7.7226  44.3339
 BNH  C15   C  CH2    0  -0.424  194.8931   -6.7702  44.4712
 BNH  C16   C  C      0   0.545  193.5974   -8.3077  49.3368
 BNH  O17   O  O      0  -0.478  192.6384   -7.6462  49.7043
 BNH  N18   N  NH1    0  -0.618  194.7287   -8.4490  50.0452
 BNH  C19   C  CH1    0  -0.239  194.9974   -7.7724  51.2969
 BNH  C20   C  C      0   0.599  196.0343   -6.6893  51.0113
 BNH  O21   O  O      0  -0.481  197.2336   -6.9216  50.9855
 BNH  C22   C  CH2    0  -0.442  195.4613   -8.7530  52.3669
 BNH  C23   C  CH1    0  -0.237  194.3829   -9.7464  52.7133
 BNH  C24   C  CH2    0  -0.493  193.2902   -9.3389  53.6532
 BNH  C25   C  CH2    0  -0.492  194.3250  -10.3338  54.0884
 BNH  N26   N  NH1    0  -0.644  195.5342   -5.4769  50.7286
 BNH  C27   C  CH1    0  -0.166  196.3997   -4.4090  50.3063
 BNH  C28   C  CH2    0  -0.477  195.5884   -3.1754  49.8879
 BNH  C29   C  CH1    0  -0.241  194.7615   -3.4293  48.6535
 BNH  C30   C  CH2    0  -0.486  193.6334   -2.5085  48.3106
 BNH  C31   C  CH2    0  -0.498  193.3448   -3.9130  48.7472
 BNH  C33   C  C      0   0.288  197.3510   -4.0283  51.4251
 BNH  O34   O  O      0  -0.455  198.9513   -3.2726  49.8035
 BNH  C35   C  C      0   0.490  198.7056   -3.4595  50.9838
 BNH  N36   N  NH1    0  -0.615  199.5476   -3.1981  51.9817
 BNH  C37   C  CH2    0  -0.423  200.8807   -2.7371  51.7173
 BNH  C38   C  C      0   0.535  201.7072   -3.7902  50.9776
 BNH  O39   O  O      0  -0.485  201.4890   -4.9838  51.1091
 BNH  N40   N  NH1    0  -0.640  202.6882   -3.2842  50.2267
 BNH  C41   C  CH1    0  -0.274  203.6164   -4.0814  49.4691
 BNH  C42   C  CR6    0   0.157  202.9596   -4.8013  48.3154
 BNH  C43   C  CR16   0  -0.299  201.9244   -4.2097  47.5965
 BNH  C44   C  CR16   0  -0.312  203.4145   -6.0556  47.9197
 BNH  C45   C  CR16   0  -0.242  201.3554   -4.8599  46.5094
 BNH  C46   C  CR16   0  -0.245  202.8489   -6.7079  46.8325
 BNH  C47   C  CR16   0  -0.272  201.8158   -6.1114  46.1212
 BNH  C48   C  C      0   0.423  204.7477   -3.1574  48.9108
 BNH  O49   O  OC    -1  -0.582  204.5833   -1.9326  49.0581
 BNH  O50   O  O      0  -0.577  205.6883   -3.7488  48.3637
 BNH  H41A  H  HCH2   0   0.229  191.4665  -13.0844  49.7286
 BNH  H42   H  HCH2   0   0.243  189.9724  -13.1477  48.7917
 BNH  H5    H  HCH1   0   0.229  188.9354  -11.4635  50.2456
 BNH  H61   H  HCH3   0   0.235  188.7023  -12.9124  52.2416
 BNH  H62   H  HCH3   0   0.220  190.1633  -13.7923  51.8017
 BNH  H63   H  HCH3   0   0.230  188.7294  -13.8945  50.7789
 BNH  H71   H  HCH3   0   0.230  190.9088  -10.1530  50.9996
 BNH  H72   H  HCH3   0   0.220  191.5271  -11.5609  51.8698
 BNH  H73   H  HCH3   0   0.233  190.0307  -10.7825  52.3798
 BNH  HN8   H  HNH1   0   0.400  191.5544   -9.4065  47.5135
 BNH  H9    H  HCH1   0   0.267  194.4500   -9.6870  47.8945
 BNH  H10   H  HCH1   0   0.231  192.7079   -7.4089  46.8935
 BNH  H111  H  HCH2   0   0.219  195.7437   -7.6570  46.9902
 BNH  H112  H  HCH2   0   0.246  194.7830   -6.5187  47.9188
 BNH  H121  H  HCH2   0   0.235  192.8040   -9.3816  45.3682
 BNH  H122  H  HCH2   0   0.213  194.5569   -9.3577  45.4486
 BNH  H131  H  HCH2   0   0.231  195.7377   -5.4197  45.9366
 BNH  H132  H  HCH2   0   0.213  193.9851   -5.4211  45.8807
 BNH  H141  H  HCH2   0   0.211  192.7795   -7.1472  44.3169
 BNH  H142  H  HCH2   0   0.228  193.7615   -8.2592  43.3836
 BNH  H151  H  HCH2   0   0.209  195.8260   -7.3364  44.3770
 BNH  H152  H  HCH2   0   0.227  194.8888   -6.0369  43.6614
 BNH  H18   H  HNH1   0   0.406  195.4624   -9.0312  49.6698
 BNH  H19   H  HCH1   0   0.284  194.0624   -7.3125  51.6210
 BNH  H221  H  HCH2   0   0.246  195.7387   -8.1862  53.2606
 BNH  H222  H  HCH2   0   0.243  196.3659   -9.2676  52.0324
 BNH  H23   H  HCH1   0   0.251  194.0906  -10.4061  51.9026
 BNH  H241  H  HCH2   0   0.257  192.2853   -9.6930  53.4629
 BNH  H242  H  HCH2   0   0.242  193.3368   -8.3421  54.0765
 BNH  H251  H  HCH2   0   0.241  195.0664  -10.0104  54.8092
 BNH  H252  H  HCH2   0   0.247  194.0277  -11.3695  54.1930
 BNH  H26   H  HNH1   0   0.413  194.5421   -5.3146  50.7908
 BNH  H27   H  HCH1   0   0.285  196.9867   -4.7345  49.4436
 BNH  H281  H  HCH2   0   0.269  196.2857   -2.3578  49.6925
 BNH  H282  H  HCH2   0   0.253  194.9537   -2.8528  50.7192
 BNH  H29   H  HCH1   0   0.265  195.3352   -3.8059  47.8115
 BNH  H301  H  HCH2   0   0.251  193.4828   -2.2503  47.2705
 BNH  H302  H  HCH2   0   0.244  193.4073   -1.7092  49.0059
 BNH  H311  H  HCH2   0   0.246  192.9104   -4.0496  49.7309
 BNH  H312  H  HCH2   0   0.255  192.9977   -4.6246  48.0084
 BNH  H36   H  HNH1   0   0.415  199.2727   -3.4114  52.9275
 BNH  H371  H  HCH2   0   0.303  201.3603   -2.5284  52.6741
 BNH  H372  H  HCH2   0   0.272  200.8602   -1.7990  51.1584
 BNH  H40   H  HNH1   0   0.390  202.8287   -2.2858  50.1437
 BNH  H41   H  HCH1   0   0.256  204.0858   -4.8243  50.1221
 BNH  H43   H  HCR6   0   0.240  201.5466   -3.2379  47.8903
 BNH  H44   H  HCR6   0   0.240  204.2108   -6.5339  48.4773
 BNH  H45   H  HCR6   0   0.248  200.5480   -4.3872  45.9641
 BNH  H46   H  HCR6   0   0.248  203.2120   -7.6865  46.5445
 BNH  H47   H  HCR6   0   0.248  201.3703   -6.6199  45.2758
 BNH  O32   O  O      0  -0.344  197.0766   -4.1286  52.5918

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
 BNH  C1   O2    double    1.214  0.020  1.214
 BNH  C1   O3    single    1.335  0.020  1.335
 BNH  C1   N8    single    1.350  0.020  1.350
 BNH  O3   C4    single    1.429  0.020  1.429
 BNH  C4   C5    single    1.523  0.020  1.523
 BNH  C4   H41A  single    0.970  0.020  1.090
 BNH  C4   H42   single    0.970  0.020  1.090
 BNH  C5   C6    single    1.526  0.020  1.526
 BNH  C5   C7    single    1.525  0.020  1.525
 BNH  C5   H5    single    0.970  0.020  1.090
 BNH  C6   H61   single    0.970  0.020  1.090
 BNH  C6   H62   single    0.970  0.020  1.090
 BNH  C6   H63   single    0.970  0.020  1.090
 BNH  C7   H71   single    0.970  0.020  1.090
 BNH  C7   H72   single    0.970  0.020  1.090
 BNH  C7   H73   single    0.970  0.020  1.090
 BNH  N8   C9    single    1.443  0.020  1.443
 BNH  N8   HN8   single    0.890  0.020  1.040
 BNH  C9   C10   single    1.534  0.020  1.534
 BNH  C9   C16   single    1.530  0.020  1.530
 BNH  C9   H9    single    0.970  0.020  1.090
 BNH  C10  C11   single    1.530  0.020  1.530
 BNH  C10  C12   single    1.530  0.020  1.530
 BNH  C10  H10   single    0.970  0.020  1.090
 BNH  C11  C13   single    1.525  0.020  1.525
 BNH  C11  H111  single    0.970  0.020  1.090
 BNH  C11  H112  single    0.970  0.020  1.090
 BNH  C12  C14   single    1.525  0.020  1.525
 BNH  C12  H121  single    0.970  0.020  1.090
 BNH  C12  H122  single    0.970  0.020  1.090
 BNH  C13  C15   single    1.524  0.020  1.524
 BNH  C13  H131  single    0.970  0.020  1.090
 BNH  C13  H132  single    0.970  0.020  1.090
 BNH  C14  C15   single    1.524  0.020  1.524
 BNH  C14  H141  single    0.970  0.020  1.090
 BNH  C14  H142  single    0.970  0.020  1.090
 BNH  C15  H151  single    0.970  0.020  1.090
 BNH  C15  H152  single    0.970  0.020  1.090
 BNH  C16  O17   double    1.222  0.020  1.222
 BNH  C16  N18   single    1.342  0.020  1.342
 BNH  N18  C19   single    1.448  0.020  1.448
 BNH  N18  H18   single    0.860  0.020  1.020
 BNH  C19  C20   single    1.526  0.020  1.526
 BNH  C19  C22   single    1.524  0.020  1.524
 BNH  C19  H19   single    0.970  0.020  1.090
 BNH  C20  O21   double    1.222  0.020  1.222
 BNH  C20  N26   single    1.342  0.020  1.342
 BNH  C22  C23   single    1.507  0.020  1.507
 BNH  C22  H221  single    0.970  0.020  1.090
 BNH  C22  H222  single    0.970  0.020  1.090
 BNH  C23  C24   single    1.498  0.020  1.498
 BNH  C23  C25   single    1.496  0.020  1.496
 BNH  C23  H23   single    0.970  0.020  1.090
 BNH  C24  C25   single    1.500  0.020  1.500
 BNH  C24  H241  single    0.970  0.020  1.090
 BNH  C24  H242  single    0.970  0.020  1.090
 BNH  C25  H251  single    0.970  0.020  1.090
 BNH  C25  H252  single    0.970  0.020  1.090
 BNH  N26  C27   single    1.438  0.020  1.438
 BNH  N26  H26   single    0.860  0.020  1.020
 BNH  C27  C28   single    1.535  0.020  1.535
 BNH  C27  C33   single    1.517  0.020  1.517
 BNH  C27  H27   single    0.970  0.020  1.090
 BNH  C28  C29   single    1.507  0.020  1.507
 BNH  C28  H281  single    0.970  0.020  1.090
 BNH  C28  H282  single    0.970  0.020  1.090
 BNH  C29  C30   single    1.496  0.020  1.496
 BNH  C29  C31   single    1.500  0.020  1.500
 BNH  C29  H29   single    0.970  0.020  1.090
 BNH  C30  C31   single    1.499  0.020  1.499
 BNH  C30  H301  single    0.970  0.020  1.090
 BNH  C30  H302  single    0.970  0.020  1.090
 BNH  C31  H311  single    0.970  0.020  1.090
 BNH  C31  H312  single    0.970  0.020  1.090
 BNH  O32  C33   double    1.203  0.020  1.203
 BNH  C33  C35   single    1.534  0.020  1.534
 BNH  O34  C35   double    1.220  0.020  1.220
 BNH  C35  N36   single    1.332  0.020  1.332
 BNH  N36  C37   single    1.435  0.020  1.435
 BNH  N36  H36   single    0.860  0.020  1.020
 BNH  C37  C38   single    1.529  0.020  1.529
 BNH  C37  H371  single    0.970  0.020  1.090
 BNH  C37  H372  single    0.970  0.020  1.090
 BNH  C38  O39   double    1.220  0.020  1.220
 BNH  C38  N40   single    1.335  0.020  1.335
 BNH  N40  C41   single    1.439  0.020  1.439
 BNH  N40  H40   single    0.860  0.020  1.020
 BNH  C41  C42   single    1.510  0.020  1.510
 BNH  C41  C48   single    1.564  0.020  1.564
 BNH  C41  H41   single    0.970  0.020  1.090
 BNH  C42  C43   aromatic  1.392  0.020  1.392
 BNH  C42  C44   aromatic  1.392  0.020  1.392
 BNH  C43  C45   aromatic  1.389  0.020  1.389
 BNH  C43  H43   single    0.930  0.020  1.080
 BNH  C44  C46   aromatic  1.388  0.020  1.388
 BNH  C44  H44   single    0.930  0.020  1.080
 BNH  C45  C47   aromatic  1.389  0.020  1.389
 BNH  C45  H45   single    0.930  0.020  1.080
 BNH  C46  C47   aromatic  1.389  0.020  1.389
 BNH  C46  H46   single    0.930  0.020  1.080
 BNH  C47  H47   single    0.930  0.020  1.080
 BNH  C48  O49   deloc     1.245  0.020  1.245
 BNH  C48  O50   deloc     1.238  0.020  1.238

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
 BNH  N8    C1   O3    110.81  3.000
 BNH  N8    C1   O2    124.09  3.000
 BNH  O3    C1   O2    125.08  3.000
 BNH  C4    O3   C1    119.19  3.000
 BNH  H42   C4   H41A  107.88  3.000
 BNH  H42   C4   C5    109.96  3.000
 BNH  H41A  C4   C5    110.57  3.000
 BNH  H42   C4   O3    105.58  3.000
 BNH  H41A  C4   O3    110.81  3.000
 BNH  C5    C4   O3    111.85  3.000
 BNH  H5    C5   C7    108.41  3.000
 BNH  H5    C5   C6    108.20  3.000
 BNH  C7    C5   C6    110.77  3.000
 BNH  H5    C5   C4    108.02  3.000
 BNH  C7    C5   C4    112.89  3.000
 BNH  C6    C5   C4    108.42  3.000
 BNH  H63   C6   H62   107.79  3.000
 BNH  H63   C6   H61   107.75  3.000
 BNH  H62   C6   H61   107.61  3.000
 BNH  H63   C6   C5    111.77  3.000
 BNH  H62   C6   C5    110.99  3.000
 BNH  H61   C6   C5    110.76  3.000
 BNH  H73   C7   H72   107.63  3.000
 BNH  H73   C7   H71   106.87  3.000
 BNH  H72   C7   H71   108.07  3.000
 BNH  H73   C7   C5    110.27  3.000
 BNH  H72   C7   C5    111.17  3.000
 BNH  H71   C7   C5    112.61  3.000
 BNH  HN8   N8   C9    117.87  3.000
 BNH  HN8   N8   C1    118.36  3.000
 BNH  C9    N8   C1    120.65  3.000
 BNH  H9    C9   C16   110.47  3.000
 BNH  H9    C9   C10   107.99  3.000
 BNH  C16   C9   C10   110.07  3.000
 BNH  H9    C9   N8    108.73  3.000
 BNH  C16   C9   N8    109.34  3.000
 BNH  C10   C9   N8    110.21  3.000
 BNH  H10   C10  C12   108.56  3.000
 BNH  H10   C10  C11   107.83  3.000
 BNH  C12   C10  C11   109.91  3.000
 BNH  H10   C10  C9    107.87  3.000
 BNH  C12   C10  C9    110.92  3.000
 BNH  C11   C10  C9    111.63  3.000
 BNH  H112  C11  H111  106.60  3.000
 BNH  H112  C11  C13   108.87  3.000
 BNH  H111  C11  C13   109.60  3.000
 BNH  H112  C11  C10   111.11  3.000
 BNH  H111  C11  C10   109.18  3.000
 BNH  C13   C11  C10   111.36  3.000
 BNH  H122  C12  H121  106.63  3.000
 BNH  H122  C12  C14   109.28  3.000
 BNH  H121  C12  C14   109.79  3.000
 BNH  H122  C12  C10   108.70  3.000
 BNH  H121  C12  C10   110.68  3.000
 BNH  C14   C12  C10   111.63  3.000
 BNH  H132  C13  H131  106.51  3.000
 BNH  H132  C13  C15   109.41  3.000
 BNH  H131  C13  C15   110.57  3.000
 BNH  H132  C13  C11   108.85  3.000
 BNH  H131  C13  C11   109.67  3.000
 BNH  C15   C13  C11   111.68  3.000
 BNH  H142  C14  H141  106.48  3.000
 BNH  H142  C14  C15   110.46  3.000
 BNH  H141  C14  C15   109.44  3.000
 BNH  H142  C14  C12   109.69  3.000
 BNH  H141  C14  C12   109.27  3.000
 BNH  C15   C14  C12   111.37  3.000
 BNH  H152  C15  H151  106.66  3.000
 BNH  H152  C15  C14   110.47  3.000
 BNH  H151  C15  C14   109.25  3.000
 BNH  H152  C15  C13   110.44  3.000
 BNH  H151  C15  C13   109.20  3.000
 BNH  C14   C15  C13   110.72  3.000
 BNH  N18   C16  O17   124.05  3.000
 BNH  N18   C16  C9    115.17  3.000
 BNH  O17   C16  C9    120.77  3.000
 BNH  H18   N18  C19   117.15  3.000
 BNH  H18   N18  C16   118.50  3.000
 BNH  C19   N18  C16   124.29  3.000
 BNH  H19   C19  C22   108.87  3.000
 BNH  H19   C19  C20   109.79  3.000
 BNH  C22   C19  C20   112.41  3.000
 BNH  H19   C19  N18   107.14  3.000
 BNH  C22   C19  N18   111.28  3.000
 BNH  C20   C19  N18   107.21  3.000
 BNH  N26   C20  O21   122.23  3.000
 BNH  N26   C20  C19   115.30  3.000
 BNH  O21   C20  C19   122.40  3.000
 BNH  H222  C22  H221  106.50  3.000
 BNH  H222  C22  C23   110.62  3.000
 BNH  H221  C22  C23   109.59  3.000
 BNH  H222  C22  C19   109.88  3.000
 BNH  H221  C22  C19   108.51  3.000
 BNH  C23   C22  C19   111.59  3.000
 BNH  H23   C23  C25   115.94  3.000
 BNH  H23   C23  C24   115.95  3.000
 BNH  C25   C23  C24    60.13  3.000
 BNH  H23   C23  C22   114.95  3.000
 BNH  C25   C23  C22   119.85  3.000
 BNH  C24   C23  C22   119.14  3.000
 BNH  H242  C24  H241  114.17  3.000
 BNH  H242  C24  C25   117.84  3.000
 BNH  H241  C24  C25   118.33  3.000
 BNH  H242  C24  C23   117.64  3.000
 BNH  H241  C24  C23   118.55  3.000
 BNH  C25   C24  C23    59.89  3.000
 BNH  H252  C25  H251  114.16  3.000
 BNH  H252  C25  C24   118.23  3.000
 BNH  H251  C25  C24   117.85  3.000
 BNH  H252  C25  C23   118.35  3.000
 BNH  H251  C25  C23   117.89  3.000
 BNH  C24   C25  C23    59.98  3.000
 BNH  H26   N26  C27   119.43  3.000
 BNH  H26   N26  C20   119.99  3.000
 BNH  C27   N26  C20   120.57  3.000
 BNH  H27   C27  C33   108.66  3.000
 BNH  H27   C27  C28   107.94  3.000
 BNH  C33   C27  C28   109.32  3.000
 BNH  H27   C27  N26   109.51  3.000
 BNH  C33   C27  N26   110.31  3.000
 BNH  C28   C27  N26   111.03  3.000
 BNH  H282  C28  H281  106.59  3.000
 BNH  H282  C28  C29   110.70  3.000
 BNH  H281  C28  C29   109.26  3.000
 BNH  H282  C28  C27   109.66  3.000
 BNH  H281  C28  C27   108.25  3.000
 BNH  C29   C28  C27   112.20  3.000
 BNH  H29   C29  C31   115.82  3.000
 BNH  H29   C29  C30   115.72  3.000
 BNH  C31   C29  C30    60.04  3.000
 BNH  H29   C29  C28   113.79  3.000
 BNH  C31   C29  C28   121.42  3.000
 BNH  C30   C29  C28   119.85  3.000
 BNH  H302  C30  H301  114.32  3.000
 BNH  H302  C30  C31   117.67  3.000
 BNH  H301  C30  C31   118.47  3.000
 BNH  H302  C30  C29   117.68  3.000
 BNH  H301  C30  C29   118.16  3.000
 BNH  C31   C30  C29    60.11  3.000
 BNH  H312  C31  H311  114.07  3.000
 BNH  H312  C31  C30   118.61  3.000
 BNH  H311  C31  C30   117.36  3.000
 BNH  H312  C31  C29   118.16  3.000
 BNH  H311  C31  C29   118.41  3.000
 BNH  C30   C31  C29    59.85  3.000
 BNH  C35   C33  O32   120.76  3.000
 BNH  C35   C33  C27   115.76  3.000
 BNH  O32   C33  C27   123.46  3.000
 BNH  N36   C35  O34   124.58  3.000
 BNH  N36   C35  C33   114.56  3.000
 BNH  O34   C35  C33   120.86  3.000
 BNH  H36   N36  C37   119.62  3.000
 BNH  H36   N36  C35   119.30  3.000
 BNH  C37   N36  C35   120.82  3.000
 BNH  H372  C37  H371  107.03  3.000
 BNH  H372  C37  C38   110.74  3.000
 BNH  H371  C37  C38   108.57  3.000
 BNH  H372  C37  N36   110.66  3.000
 BNH  H371  C37  N36   107.96  3.000
 BNH  C38   C37  N36   111.71  3.000
 BNH  N40   C38  O39   124.24  3.000
 BNH  N40   C38  C37   114.09  3.000
 BNH  O39   C38  C37   121.64  3.000
 BNH  H40   N40  C41   114.45  3.000
 BNH  H40   N40  C38   121.48  3.000
 BNH  C41   N40  C38   124.07  3.000
 BNH  H41   C41  C48   107.69  3.000
 BNH  H41   C41  C42   108.58  3.000
 BNH  C48   C41  C42   108.88  3.000
 BNH  H41   C41  N40   109.78  3.000
 BNH  C48   C41  N40   109.10  3.000
 BNH  C42   C41  N40   112.68  3.000
 BNH  C44   C42  C43   118.63  3.000
 BNH  C44   C42  C41   120.31  3.000
 BNH  C43   C42  C41   121.02  3.000
 BNH  H43   C43  C45   119.30  3.000
 BNH  H43   C43  C42   120.03  3.000
 BNH  C45   C43  C42   120.66  3.000
 BNH  H44   C44  C46   119.68  3.000
 BNH  H44   C44  C42   119.46  3.000
 BNH  C46   C44  C42   120.86  3.000
 BNH  H45   C45  C47   119.98  3.000
 BNH  H45   C45  C43   119.69  3.000
 BNH  C47   C45  C43   120.32  3.000
 BNH  H46   C46  C47   120.09  3.000
 BNH  H46   C46  C44   119.75  3.000
 BNH  C47   C46  C44   120.16  3.000
 BNH  H47   C47  C46   120.29  3.000
 BNH  H47   C47  C45   120.34  3.000
 BNH  C46   C47  C45   119.37  3.000
 BNH  O50   C48  O49   128.50  3.000
 BNH  O50   C48  C41   115.15  3.000
 BNH  O49   C48  C41   116.34  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
 BNH  CONST_01  C47   C45  C43  C42     0.00   0.0  0
 BNH  CONST_02  C47   C46  C44  C42     0.00   0.0  0
 BNH  CONST_03  C46   C44  C42  C43     0.00   0.0  0
 BNH  CONST_04  C46   C47  C45  C43     0.00   0.0  0
 BNH  CONST_05  C45   C43  C42  C44     0.00   0.0  0
 BNH  CONST_06  C45   C47  C46  C44     0.00   0.0  0
 BNH  CONST_07  C45   C43  C42  C41   180.00   0.0  0
 BNH  CONST_08  C46   C44  C42  C41   180.00   0.0  0
 BNH  CONST_09  H45   C45  C43  C42   180.00   0.0  0
 BNH  CONST_10  H46   C46  C44  C42   180.00   0.0  0
 BNH  CONST_11  H44   C44  C42  C43   180.00   0.0  0
 BNH  CONST_12  H47   C47  C45  C43   180.00   0.0  0
 BNH  CONST_13  H43   C43  C42  C44   180.00   0.0  0
 BNH  CONST_14  C19   N18  C16  C9    180.00   0.0  0
 BNH  CONST_15  C19   N18  C16  O17     0.00   0.0  0
 BNH  CONST_16  C27   N26  C20  C19   180.00   0.0  0
 BNH  CONST_17  C27   N26  C20  O21     0.00   0.0  0
 BNH  CONST_18  N36   C35  C33  C27   180.00   0.0  0
 BNH  CONST_19  C37   N36  C35  C33   180.00   0.0  0
 BNH  CONST_20  C37   N36  C35  O34     0.00   0.0  0
 BNH  CONST_21  C41   N40  C38  C37   180.00   0.0  0
 BNH  CONST_22  C41   N40  C38  O39     0.00   0.0  0
 BNH  CONST_23  H18   N18  C16  C9      0.00   0.0  0
 BNH  CONST_24  H26   N26  C20  C19     0.00   0.0  0
 BNH  CONST_25  H36   N36  C35  C33     0.00   0.0  0
 BNH  CONST_26  H40   N40  C38  C37     0.00   0.0  0
 BNH  Var_01    C15   C13  C11  C10   -56.15  30.0  1
 BNH  Var_02    C15   C14  C12  C10    56.23  30.0  1
 BNH  Var_03    C14   C15  C13  C11    55.17  30.0  1
 BNH  Var_04    C13   C15  C14  C12   -55.04  30.0  1
 BNH  Var_05    C25   C24  C23  C22  -109.70  30.0  1
 BNH  Var_06    C31   C30  C29  C28  -111.29  30.0  1
 BNH  Var_07    H251  C25  C24  C23   107.80  30.0  1
 BNH  Var_08    H311  C31  C30  C29   108.60  30.0  1
 BNH  Var_09    C24   C23  C22  C19   -80.38  30.0  3
 BNH  Var_10    C30   C29  C28  C27   162.97  30.0  3
 BNH  Var_11    C5    C4   O3   C1     99.02  30.0  3
 BNH  Var_12    C9    N8   C1   O2    -10.34  30.0  2
 BNH  Var_13    C6    C5   C4   O3    175.07  30.0  3
 BNH  Var_14    N8    C1   O3   C4   -172.36  30.0  2
 BNH  Var_15    C38   C37  N36  C35   -64.35  30.0  3
 BNH  Var_16    O39   C38  C37  N36   -28.64  30.0  3
 BNH  Var_17    H61   C6   C5   C4   -176.65  30.0  3
 BNH  Var_18    H71   C7   C5   C4     63.29  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
 BNH  chir_01  C9   N8   C10  C16  negativ
 BNH  chir_02  C10  C12  C11  C9   positiv
 BNH  chir_03  C19  N18  C22  C20  negativ
 BNH  chir_05  C27  N26  C28  C33  negativ
 BNH  chir_07  C41  N40  C42  C48  negativ
 BNH  chir_08  C23  C22  C24  C25  both
 BNH  chir_09  C29  C28  C30  C31  both

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
 BNH  plan-1  C41  0.020
 BNH  plan-1  C48  0.020
 BNH  plan-1  O49  0.020
 BNH  plan-1  O50  0.020
 BNH  plan-2  C1   0.020
 BNH  plan-2  O2   0.020
 BNH  plan-2  O3   0.020
 BNH  plan-2  N8   0.020
 BNH  plan-3  C9   0.020
 BNH  plan-3  C16  0.020
 BNH  plan-3  O17  0.020
 BNH  plan-3  N18  0.020
 BNH  plan-3  C19  0.020
 BNH  plan-3  H18  0.020
 BNH  plan-4  C19  0.020
 BNH  plan-4  C20  0.020
 BNH  plan-4  O21  0.020
 BNH  plan-4  N26  0.020
 BNH  plan-4  C27  0.020
 BNH  plan-4  H26  0.020
 BNH  plan-5  C41  0.020
 BNH  plan-5  C42  0.020
 BNH  plan-5  C43  0.020
 BNH  plan-5  C44  0.020
 BNH  plan-5  C45  0.020
 BNH  plan-5  C46  0.020
 BNH  plan-5  C47  0.020
 BNH  plan-5  H43  0.020
 BNH  plan-5  H44  0.020
 BNH  plan-5  H45  0.020
 BNH  plan-5  H46  0.020
 BNH  plan-5  H47  0.020
 BNH  plan-6  C27  0.020
 BNH  plan-6  C33  0.020
 BNH  plan-6  O34  0.020
 BNH  plan-6  C35  0.020
 BNH  plan-6  N36  0.020
 BNH  plan-6  C37  0.020
 BNH  plan-6  H36  0.020
 BNH  plan-6  O32  0.020
 BNH  plan-7  C37  0.020
 BNH  plan-7  C38  0.020
 BNH  plan-7  O39  0.020
 BNH  plan-7  N40  0.020
 BNH  plan-7  C41  0.020
 BNH  plan-7  H40  0.020

