# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 00:37:02 2020
#   Inital geometry file: a 264 line input string
#   Ligand name: 4-[[4-[[4-[[(2~{S})-3-cyano-2-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]propanoyl]amino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)C(/C)=C/c5ccc(O)cc5)cc4)cc3)c(OC)c2O)C(O)=O
#
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
 BWH  BWH  '4-[[4-[[4-[[(2~{S})-3-cyano-2-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]propanoyl]amino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid'  ligand  99  62  .  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_BWH
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
 BWH  N    N  NH1    0  -0.780   -9.8680  -0.4534  -0.7203
 BWH  C    C  CH3    0  -0.810  -11.9420  -2.0444  -1.7687
 BWH  O    O  OH1    0  -0.625  -15.8082  -7.1039  -0.1502
 BWH  C1   C  C      0  -0.061  -11.2151  -2.4356  -0.5147
 BWH  C10  C  CR6    0   0.391   -8.8941   0.5227  -0.5403
 BWH  C11  C  CR16   0  -0.348   -9.0602   1.7125  -1.2597
 BWH  C12  C  CR16   0  -0.252   -8.1455   2.7382  -1.1543
 BWH  C13  C  CR6    0  -0.055   -7.0407   2.6235  -0.3112
 BWH  C14  C  CR16   0  -0.276   -6.8713   1.4343   0.3906
 BWH  C15  C  CR16   0  -0.301   -7.7751   0.3896   0.2852
 BWH  C16  C  C      0   0.551   -6.0844   3.7605  -0.2374
 BWH  C17  C  CH1    0  -0.255   -4.3370   4.8409   1.1123
 BWH  C18  C  CH2    0  -0.533   -4.6926   5.7291   2.3114
 BWH  C19  C  CSP    0   0.128   -5.9709   6.3875   2.1039
 BWH  C2   C  C1     0  -0.265  -11.5339  -3.4865   0.2593
 BWH  C20  C  C      0   0.590   -3.0019   4.1445   1.3869
 BWH  C21  C  C      0   0.386   -0.7769   3.8218   0.3365
 BWH  C22  C  C1     0  -0.335   -0.0535   4.1560  -0.8121
 BWH  C23  C  C1     0  -0.248    1.2341   3.6995  -0.9914
 BWH  C24  C  C      0  -0.058    1.8380   2.8783  -0.0396
 BWH  C25  C  C1     0  -0.288    1.1147   2.5551   1.1050
 BWH  C26  C  C1     0  -0.296   -0.1771   3.0161   1.3040
 BWH  C27  C  C      0   0.547    3.2342   2.4297  -0.2962
 BWH  C28  C  C      0   0.332    4.8494   0.6659   0.3435
 BWH  C29  C  C      0   0.181    4.8799  -0.6314   0.8566
 BWH  C3   C  CR6    0   0.092  -12.6643  -4.4014   0.1359
 BWH  C30  C  C      0   0.315    6.0720  -1.3583   0.9135
 BWH  C31  C  C      0  -0.203    7.2594  -0.7887   0.4115
 BWH  C32  C  C1     0  -0.306    7.2039   0.5201  -0.0755
 BWH  C33  C  C1     0  -0.329    6.0381   1.2497  -0.1128
 BWH  C34  C  C      0   0.632    8.4943  -1.5998   0.4554
 BWH  C35  C  C      0   0.306   10.8670  -1.6332  -0.2687
 BWH  C36  C  C      0   0.158   11.8365  -0.7440  -0.7396
 BWH  C37  C  C      0   0.320   13.1672  -1.1456  -0.8870
 BWH  C38  C  C      0  -0.290   13.5305  -2.4623  -0.5506
 BWH  C39  C  C1     0  -0.299   12.5479  -3.3298  -0.0909
 BWH  C4   C  CR16   0  -0.283  -12.4959  -5.7313   0.5328
 BWH  C40  C  C1     0  -0.337   11.2268  -2.9460   0.0507
 BWH  C41  C  C      0   0.496   14.9617  -2.9002  -0.6995
 BWH  C42  C  CH3    0  -0.418   11.7192   1.5006  -0.0730
 BWH  C43  C  CH3    0  -0.420    3.0647  -2.0583   0.4378
 BWH  C5   C  CR16   0  -0.371  -13.5216  -6.6541   0.4362
 BWH  C6   C  CR6    0   0.351  -14.7707  -6.2571  -0.0383
 BWH  C7   C  CR16   0  -0.323  -14.9724  -4.9260  -0.4005
 BWH  C8   C  CR16   0  -0.298  -13.9328  -4.0186  -0.3143
 BWH  C9   C  C      0   0.549  -10.0194  -1.6485  -0.0801
 BWH  N1   N  NH1    0  -0.655   -5.3377   3.8315   0.8911
 BWH  N2   N  NS     0  -0.262   -6.9835   6.9052   1.9332
 BWH  N4   N  NH1    0  -0.761    3.6185   1.3080   0.3752
 BWH  N5   N  NH1    0  -0.764    9.5689  -1.1169  -0.1979
 BWH  O1   O  O      0  -0.467   -9.2518  -2.0321   0.7872
 BWH  O10  O  OH1    0  -0.620    6.0173  -2.5749   1.4455
 BWH  O11  O  O2     0  -0.492    3.7311  -1.1763   1.3420
 BWH  O2   O  O      0  -0.471   -5.9943   4.5800  -1.1377
 BWH  O4   O  O      0  -0.452    3.9566   3.0264  -1.0732
 BWH  O5   O  O      0  -0.521    8.5162  -2.6764   1.0615
 BWH  O6   O  OC    -1  -0.549   15.2765  -4.0555  -0.4067
 BWH  O7   O  O      0  -0.633   15.7638  -2.0093  -1.1308
 BWH  O8   O  OH1    0  -0.648   14.0625  -0.2772  -1.3381
 BWH  O9   O  O2     0  -0.496   11.4599   0.5243  -1.0792
 BWH  H1   H  HNH1   0   0.436  -10.5854  -0.2021  -1.3826
 BWH  H2   H  HCH3   0   0.262  -12.6117  -1.1924  -1.6242
 BWH  H3   H  HCH3   0   0.261  -11.2439  -1.7840  -2.5666
 BWH  H4   H  HCH3   0   0.276  -12.5461  -2.8671  -2.1447
 BWH  H5   H  HOH1   0   0.477  -15.5526  -7.9902   0.1299
 BWH  H6   H  HCR6   0   0.278   -9.9186   1.8317  -1.9104
 BWH  H7   H  HCR6   0   0.266   -8.3007   3.6434  -1.7259
 BWH  H8   H  HCR6   0   0.259   -6.0060   1.2767   1.0221
 BWH  H9   H  HCR6   0   0.289   -7.5941  -0.5151   0.8395
 BWH  H10  H  HCH1   0   0.318   -4.2845   5.4603   0.2174
 BWH  H11  H  HCH2   0   0.324   -4.7494   5.1400   3.2287
 BWH  H12  H  HCH2   0   0.336   -3.9269   6.4932   2.4576
 BWH  H13  H  H      0   0.262  -10.8597  -3.7099   1.0801
 BWH  H14  H  H      0   0.283   -0.5089   4.7795  -1.5718
 BWH  H15  H  H      0   0.269    1.7710   3.9790  -1.8874
 BWH  H16  H  H      0   0.266    1.5523   1.9592   1.8963
 BWH  H17  H  H      0   0.293   -0.6934   2.7478   2.2102
 BWH  H18  H  H      0   0.247    8.0974   1.0232  -0.4212
 BWH  H19  H  H      0   0.286    6.0573   2.2587  -0.4862
 BWH  H20  H  H      0   0.251   12.8266  -4.3447   0.1605
 BWH  H21  H  HCR6   0   0.262  -11.5354  -6.0563   0.9144
 BWH  H22  H  H      0   0.271   10.4948  -3.6551   0.3986
 BWH  H23  H  HCH3   0   0.235   12.7897   1.6410   0.0836
 BWH  H24  H  HCH3   0   0.243   11.2874   2.4381  -0.4178
 BWH  H25  H  HCH3   0   0.222   11.2550   1.2269   0.8783
 BWH  H26  H  HCH3   0   0.239    3.6542  -2.9551   0.2426
 BWH  H27  H  HCH3   0   0.248    2.1284  -2.3465   0.9103
 BWH  H28  H  HCH3   0   0.227    2.8448  -1.5645  -0.5118
 BWH  H29  H  HCR6   0   0.276  -13.3513  -7.6815   0.7370
 BWH  H30  H  HCR6   0   0.269  -15.9483  -4.6030  -0.7404
 BWH  H31  H  HCR6   0   0.272  -14.1304  -2.9868  -0.5714
 BWH  H32  H  HNH1   0   0.416   -5.5249   3.1976   1.6531
 BWH  H33  H  HNH1   0   0.428   -2.3376   4.9366  -0.3391
 BWH  H34  H  HNH1   0   0.414    2.9142   0.8146   0.9027
 BWH  H35  H  HNH1   0   0.424    9.4585  -0.2492  -0.6992
 BWH  H36  H  HOH1   0   0.482    6.9454  -2.9172   1.4566
 BWH  H38  H  HOH1   0   0.461   14.9360  -0.8317  -1.3356
 BWH  N3   N  NH1    0  -0.746   -2.0692   4.3393   0.4289
 BWH  O3   O  O      0  -0.448   -2.8563   3.4662   2.3842

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
 BWH  O    C6   single    1.344  0.020  1.344
 BWH  C5   C6   aromatic  1.394  0.020  1.394
 BWH  C5   C4   aromatic  1.383  0.020  1.383
 BWH  C6   C7   aromatic  1.394  0.020  1.394
 BWH  C4   C3   aromatic  1.398  0.020  1.398
 BWH  C7   C8   aromatic  1.383  0.020  1.383
 BWH  C    C1   single    1.501  0.020  1.501
 BWH  C3   C8   aromatic  1.399  0.020  1.399
 BWH  C3   C2   single    1.459  0.020  1.459
 BWH  C1   C2   double    1.344  0.020  1.344
 BWH  C1   C9   single    1.496  0.020  1.496
 BWH  N    C9   single    1.364  0.020  1.364
 BWH  N    C10  single    1.391  0.020  1.391
 BWH  C15  C14  aromatic  1.385  0.020  1.385
 BWH  C15  C10  aromatic  1.397  0.020  1.397
 BWH  C9   O1   double    1.220  0.020  1.220
 BWH  C14  C13  aromatic  1.391  0.020  1.391
 BWH  C10  C11  aromatic  1.400  0.020  1.400
 BWH  C42  O9   single    1.426  0.020  1.426
 BWH  O2   C16  double    1.221  0.020  1.221
 BWH  C13  C16  single    1.488  0.020  1.488
 BWH  C13  C12  aromatic  1.394  0.020  1.394
 BWH  C11  C12  aromatic  1.378  0.020  1.378
 BWH  O8   C37  single    1.326  0.020  1.326
 BWH  O9   C36  single    1.366  0.020  1.366
 BWH  O7   C41  deloc     1.274  0.020  1.274
 BWH  C16  N1   single    1.355  0.020  1.355
 BWH  O10  C30  single    1.329  0.020  1.329
 BWH  C37  C36  aromatic  1.398  0.020  1.398
 BWH  C37  C38  aromatic  1.407  0.020  1.407
 BWH  O11  C29  single    1.361  0.020  1.361
 BWH  O11  C43  single    1.428  0.020  1.428
 BWH  C36  C35  aromatic  1.397  0.020  1.397
 BWH  C41  C38  single    1.504  0.020  1.504
 BWH  C41  O6   deloc     1.233  0.020  1.233
 BWH  C38  C39  aromatic  1.389  0.020  1.389
 BWH  C25  C26  aromatic  1.386  0.020  1.386
 BWH  C25  C24  aromatic  1.392  0.020  1.392
 BWH  C30  C29  aromatic  1.397  0.020  1.397
 BWH  C30  C31  aromatic  1.409  0.020  1.409
 BWH  C29  C28  aromatic  1.395  0.020  1.395
 BWH  C26  C21  aromatic  1.395  0.020  1.395
 BWH  C35  N5   single    1.399  0.020  1.399
 BWH  C35  C40  aromatic  1.398  0.020  1.398
 BWH  N2   C19  triple    1.150  0.020  1.150
 BWH  N5   C34  single    1.347  0.020  1.347
 BWH  C39  C40  aromatic  1.383  0.020  1.383
 BWH  C31  C34  single    1.478  0.020  1.478
 BWH  C31  C32  aromatic  1.398  0.020  1.398
 BWH  C34  O5   double    1.236  0.020  1.236
 BWH  N4   C28  single    1.389  0.020  1.389
 BWH  N4   C27  single    1.363  0.020  1.363
 BWH  C28  C33  aromatic  1.401  0.020  1.401
 BWH  C19  C18  single    1.453  0.020  1.453
 BWH  C24  C27  single    1.489  0.020  1.489
 BWH  C24  C23  aromatic  1.395  0.020  1.395
 BWH  C27  O4   double    1.217  0.020  1.217
 BWH  C32  C33  aromatic  1.376  0.020  1.376
 BWH  C21  N3   single    1.395  0.020  1.395
 BWH  C21  C22  aromatic  1.398  0.020  1.398
 BWH  N1   C17  single    1.438  0.020  1.438
 BWH  N3   C20  single    1.351  0.020  1.351
 BWH  C18  C17  single    1.534  0.020  1.534
 BWH  C23  C22  aromatic  1.378  0.020  1.378
 BWH  C20  C17  single    1.531  0.020  1.531
 BWH  C20  O3   double    1.215  0.020  1.215
 BWH  N    H1   single    0.860  0.020  1.020
 BWH  C    H2   single    0.970  0.020  1.090
 BWH  C    H3   single    0.970  0.020  1.090
 BWH  C    H4   single    0.970  0.020  1.090
 BWH  O    H5   single    0.850  0.020  0.980
 BWH  C11  H6   single    0.930  0.020  1.080
 BWH  C12  H7   single    0.930  0.020  1.080
 BWH  C14  H8   single    0.930  0.020  1.080
 BWH  C15  H9   single    0.930  0.020  1.080
 BWH  C17  H10  single    0.970  0.020  1.090
 BWH  C18  H11  single    0.970  0.020  1.090
 BWH  C18  H12  single    0.970  0.020  1.090
 BWH  C2   H13  single    0.930  0.020  1.080
 BWH  C22  H14  single    0.930  0.020  1.080
 BWH  C23  H15  single    0.930  0.020  1.080
 BWH  C25  H16  single    0.930  0.020  1.080
 BWH  C26  H17  single    0.930  0.020  1.080
 BWH  C32  H18  single    0.930  0.020  1.080
 BWH  C33  H19  single    0.930  0.020  1.080
 BWH  C39  H20  single    0.930  0.020  1.080
 BWH  C4   H21  single    0.930  0.020  1.080
 BWH  C40  H22  single    0.930  0.020  1.080
 BWH  C42  H23  single    0.970  0.020  1.090
 BWH  C42  H24  single    0.970  0.020  1.090
 BWH  C42  H25  single    0.970  0.020  1.090
 BWH  C43  H26  single    0.970  0.020  1.090
 BWH  C43  H27  single    0.970  0.020  1.090
 BWH  C43  H28  single    0.970  0.020  1.090
 BWH  C5   H29  single    0.930  0.020  1.080
 BWH  C7   H30  single    0.930  0.020  1.080
 BWH  C8   H31  single    0.930  0.020  1.080
 BWH  N1   H32  single    0.860  0.020  1.020
 BWH  N3   H33  single    0.860  0.020  1.020
 BWH  N4   H34  single    0.860  0.020  1.020
 BWH  N5   H35  single    0.860  0.020  1.020
 BWH  O10  H36  single    0.850  0.020  0.980
 BWH  O8   H38  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
 BWH  H1   N    C9   116.59  3.000
 BWH  H1   N    C10  114.11  3.000
 BWH  C9   N    C10  129.19  3.000
 BWH  H4   C    H3   106.43  3.000
 BWH  H4   C    H2   107.16  3.000
 BWH  H3   C    H2   107.60  3.000
 BWH  H4   C    C1   111.14  3.000
 BWH  H3   C    C1   111.28  3.000
 BWH  H2   C    C1   112.91  3.000
 BWH  H5   O    C6   110.51  3.000
 BWH  C9   C1   C2   115.71  3.000
 BWH  C9   C1   C    119.51  3.000
 BWH  C2   C1   C    124.76  3.000
 BWH  C15  C10  C11  118.66  3.000
 BWH  C11  C10  N    116.54  3.000
 BWH  C15  C10  N    124.80  3.000
 BWH  H6   C11  C12  119.32  3.000
 BWH  H6   C11  C10  119.73  3.000
 BWH  C12  C11  C10  120.95  3.000
 BWH  H7   C12  C13  120.13  3.000
 BWH  H7   C12  C11  119.15  3.000
 BWH  C13  C12  C11  120.72  3.000
 BWH  C16  C13  C14  123.37  3.000
 BWH  C16  C13  C12  118.46  3.000
 BWH  C14  C13  C12  118.15  3.000
 BWH  H8   C14  C15  117.13  3.000
 BWH  H8   C14  C13  121.06  3.000
 BWH  C15  C14  C13  121.79  3.000
 BWH  H9   C15  C14  119.01  3.000
 BWH  H9   C15  C10  121.27  3.000
 BWH  C14  C15  C10  119.71  3.000
 BWH  O2   C16  N1   122.58  3.000
 BWH  N1   C16  C13  115.83  3.000
 BWH  O2   C16  C13  121.60  3.000
 BWH  H10  C17  N1   107.83  3.000
 BWH  H10  C17  C20  111.34  3.000
 BWH  N1   C17  C20  108.36  3.000
 BWH  H10  C17  C18  108.91  3.000
 BWH  C20  C17  C18  108.99  3.000
 BWH  N1   C17  C18  111.43  3.000
 BWH  H12  C18  H11  107.56  3.000
 BWH  H12  C18  C19  108.61  3.000
 BWH  H11  C18  C19  108.59  3.000
 BWH  H12  C18  C17  110.33  3.000
 BWH  H11  C18  C17  110.88  3.000
 BWH  C19  C18  C17  110.78  3.000
 BWH  N2   C19  C18  180.00  3.000
 BWH  H13  C2   C3   114.58  3.000
 BWH  H13  C2   C1   116.69  3.000
 BWH  C3   C2   C1   128.71  3.000
 BWH  O3   C20  N3   125.44  3.000
 BWH  O3   C20  C17  120.39  3.000
 BWH  N3   C20  C17  114.16  3.000
 BWH  N3   C21  C26  124.52  3.000
 BWH  N3   C21  C22  116.43  3.000
 BWH  C26  C21  C22  119.05  3.000
 BWH  H14  C22  C23  119.50  3.000
 BWH  H14  C22  C21  119.76  3.000
 BWH  C23  C22  C21  120.75  3.000
 BWH  H15  C23  C24  120.18  3.000
 BWH  H15  C23  C22  119.09  3.000
 BWH  C24  C23  C22  120.73  3.000
 BWH  C27  C24  C25  123.99  3.000
 BWH  C27  C24  C23  117.77  3.000
 BWH  C25  C24  C23  118.22  3.000
 BWH  H16  C25  C26  117.05  3.000
 BWH  H16  C25  C24  121.24  3.000
 BWH  C26  C25  C24  121.68  3.000
 BWH  H17  C26  C25  119.00  3.000
 BWH  H17  C26  C21  121.44  3.000
 BWH  C25  C26  C21  119.56  3.000
 BWH  O4   C27  N4   123.42  3.000
 BWH  O4   C27  C24  121.26  3.000
 BWH  N4   C27  C24  115.31  3.000
 BWH  N4   C28  C33  124.54  3.000
 BWH  C33  C28  C29  119.26  3.000
 BWH  N4   C28  C29  116.15  3.000
 BWH  O11  C29  C30  119.82  3.000
 BWH  C30  C29  C28  121.14  3.000
 BWH  O11  C29  C28  119.01  3.000
 BWH  C8   C3   C4   117.43  3.000
 BWH  C8   C3   C2   123.90  3.000
 BWH  C4   C3   C2   118.62  3.000
 BWH  O10  C30  C31  123.18  3.000
 BWH  C31  C30  C29  119.60  3.000
 BWH  O10  C30  C29  117.22  3.000
 BWH  C34  C31  C32  123.88  3.000
 BWH  C32  C31  C30  117.98  3.000
 BWH  C34  C31  C30  118.13  3.000
 BWH  H18  C32  C33  116.39  3.000
 BWH  H18  C32  C31  120.93  3.000
 BWH  C33  C32  C31  122.66  3.000
 BWH  H19  C33  C32  119.44  3.000
 BWH  H19  C33  C28  121.27  3.000
 BWH  C32  C33  C28  119.29  3.000
 BWH  O5   C34  N5   122.41  3.000
 BWH  O5   C34  C31  120.50  3.000
 BWH  N5   C34  C31  117.09  3.000
 BWH  N5   C35  C40  125.02  3.000
 BWH  C40  C35  C36  119.73  3.000
 BWH  N5   C35  C36  115.22  3.000
 BWH  O9   C36  C37  120.20  3.000
 BWH  C37  C36  C35  120.88  3.000
 BWH  O9   C36  C35  118.91  3.000
 BWH  O8   C37  C38  121.32  3.000
 BWH  C38  C37  C36  119.32  3.000
 BWH  O8   C37  C36  119.36  3.000
 BWH  C41  C38  C39  121.61  3.000
 BWH  C39  C38  C37  118.75  3.000
 BWH  C41  C38  C37  119.65  3.000
 BWH  H20  C39  C40  118.85  3.000
 BWH  H20  C39  C38  118.72  3.000
 BWH  C40  C39  C38  122.44  3.000
 BWH  H21  C4   C5   118.81  3.000
 BWH  H21  C4   C3   119.48  3.000
 BWH  C5   C4   C3   121.71  3.000
 BWH  H22  C40  C39  119.98  3.000
 BWH  H22  C40  C35  121.14  3.000
 BWH  C39  C40  C35  118.88  3.000
 BWH  O7   C41  O6   125.10  3.000
 BWH  O6   C41  C38  119.50  3.000
 BWH  O7   C41  C38  115.41  3.000
 BWH  H25  C42  H24  108.84  3.000
 BWH  H25  C42  H23  108.90  3.000
 BWH  H24  C42  H23  108.90  3.000
 BWH  H25  C42  O9   111.43  3.000
 BWH  H24  C42  O9   107.11  3.000
 BWH  H23  C42  O9   111.58  3.000
 BWH  H28  C43  H27  108.91  3.000
 BWH  H28  C43  H26  108.96  3.000
 BWH  H27  C43  H26  108.97  3.000
 BWH  H28  C43  O11  111.41  3.000
 BWH  H27  C43  O11  106.88  3.000
 BWH  H26  C43  O11  111.64  3.000
 BWH  H29  C5   C6   120.34  3.000
 BWH  H29  C5   C4   119.77  3.000
 BWH  C6   C5   C4   119.89  3.000
 BWH  C7   C6   C5   119.34  3.000
 BWH  C7   C6   O    117.92  3.000
 BWH  C5   C6   O    122.73  3.000
 BWH  H30  C7   C8   120.10  3.000
 BWH  H30  C7   C6   119.79  3.000
 BWH  C8   C7   C6   120.11  3.000
 BWH  H31  C8   C7   118.29  3.000
 BWH  H31  C8   C3   120.21  3.000
 BWH  C7   C8   C3   121.47  3.000
 BWH  O1   C9   C1   122.95  3.000
 BWH  O1   C9   N    122.63  3.000
 BWH  C1   C9   N    114.42  3.000
 BWH  H32  N1   C17  116.99  3.000
 BWH  H32  N1   C16  119.60  3.000
 BWH  C17  N1   C16  123.24  3.000
 BWH  H34  N4   C28  113.87  3.000
 BWH  H34  N4   C27  117.61  3.000
 BWH  C28  N4   C27  128.26  3.000
 BWH  H35  N5   C35  113.21  3.000
 BWH  H35  N5   C34  117.53  3.000
 BWH  C35  N5   C34  129.24  3.000
 BWH  H36  O10  C30  106.42  3.000
 BWH  C43  O11  C29  114.54  3.000
 BWH  H38  O8   C37  102.60  3.000
 BWH  C42  O9   C36  114.22  3.000
 BWH  H33  N3   C21  114.55  3.000
 BWH  H33  N3   C20  116.19  3.000
 BWH  C21  N3   C20  129.26  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
 BWH  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 BWH  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 BWH  CONST_03  C14  C15  C10  C11     0.00   0.0  0
 BWH  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 BWH  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 BWH  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 BWH  CONST_07  C24  C25  C26  C21     0.00   0.0  0
 BWH  CONST_08  C24  C23  C22  C21     0.00   0.0  0
 BWH  CONST_09  C25  C26  C21  C22     0.00   0.0  0
 BWH  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 BWH  CONST_11  C26  C25  C24  C23     0.00   0.0  0
 BWH  CONST_12  C26  C21  C22  C23     0.00   0.0  0
 BWH  CONST_13  C31  C30  C29  C28     0.00   0.0  0
 BWH  CONST_14  C31  C32  C33  C28     0.00   0.0  0
 BWH  CONST_15  C32  C31  C30  C29     0.00   0.0  0
 BWH  CONST_16  C32  C33  C28  C29     0.00   0.0  0
 BWH  CONST_17  C6   C5   C4   C3      0.00   0.0  0
 BWH  CONST_18  C6   C7   C8   C3      0.00   0.0  0
 BWH  CONST_19  C33  C28  C29  C30     0.00   0.0  0
 BWH  CONST_20  C33  C32  C31  C30     0.00   0.0  0
 BWH  CONST_21  C38  C37  C36  C35     0.00   0.0  0
 BWH  CONST_22  C38  C39  C40  C35     0.00   0.0  0
 BWH  CONST_23  C39  C38  C37  C36     0.00   0.0  0
 BWH  CONST_24  C39  C40  C35  C36     0.00   0.0  0
 BWH  CONST_25  C40  C35  C36  C37     0.00   0.0  0
 BWH  CONST_26  C40  C39  C38  C37     0.00   0.0  0
 BWH  CONST_27  C7   C6   C5   C4      0.00   0.0  0
 BWH  CONST_28  C7   C8   C3   C4      0.00   0.0  0
 BWH  CONST_29  C8   C7   C6   C5      0.00   0.0  0
 BWH  CONST_30  C8   C3   C4   C5      0.00   0.0  0
 BWH  CONST_31  C14  C15  C10  N     180.00   0.0  0
 BWH  CONST_32  C12  C11  C10  N     180.00   0.0  0
 BWH  CONST_33  C4   C5   C6   O     180.00   0.0  0
 BWH  CONST_34  C8   C7   C6   O     180.00   0.0  0
 BWH  CONST_35  C16  C13  C12  C11   180.00   0.0  0
 BWH  CONST_36  C16  C13  C14  C15   180.00   0.0  0
 BWH  CONST_37  C5   C4   C3   C2    180.00   0.0  0
 BWH  CONST_38  C7   C8   C3   C2    180.00   0.0  0
 BWH  CONST_39  C27  C24  C23  C22   180.00   0.0  0
 BWH  CONST_40  N3   C21  C22  C23   180.00   0.0  0
 BWH  CONST_41  N3   C21  C26  C25   180.00   0.0  0
 BWH  CONST_42  C27  C24  C25  C26   180.00   0.0  0
 BWH  CONST_43  O10  C30  C29  C28   180.00   0.0  0
 BWH  CONST_44  C34  C31  C30  C29   180.00   0.0  0
 BWH  CONST_45  N4   C28  C29  C30   180.00   0.0  0
 BWH  CONST_46  O11  C29  C30  C31   180.00   0.0  0
 BWH  CONST_47  O10  C30  C31  C32   180.00   0.0  0
 BWH  CONST_48  N4   C28  C33  C32   180.00   0.0  0
 BWH  CONST_49  O11  C29  C28  C33   180.00   0.0  0
 BWH  CONST_50  C34  C31  C32  C33   180.00   0.0  0
 BWH  CONST_51  O8   C37  C36  C35   180.00   0.0  0
 BWH  CONST_52  C41  C38  C37  C36   180.00   0.0  0
 BWH  CONST_53  N5   C35  C36  C37   180.00   0.0  0
 BWH  CONST_54  O9   C36  C37  C38   180.00   0.0  0
 BWH  CONST_55  O8   C37  C38  C39   180.00   0.0  0
 BWH  CONST_56  N5   C35  C40  C39   180.00   0.0  0
 BWH  CONST_57  O9   C36  C35  C40   180.00   0.0  0
 BWH  CONST_58  C41  C38  C39  C40   180.00   0.0  0
 BWH  CONST_59  H8   C14  C15  C10   180.00   0.0  0
 BWH  CONST_60  H7   C12  C11  C10   180.00   0.0  0
 BWH  CONST_61  H9   C15  C10  C11   180.00   0.0  0
 BWH  CONST_62  H6   C11  C12  C13   180.00   0.0  0
 BWH  CONST_63  H16  C25  C26  C21   180.00   0.0  0
 BWH  CONST_64  H15  C23  C22  C21   180.00   0.0  0
 BWH  CONST_65  H17  C26  C21  C22   180.00   0.0  0
 BWH  CONST_66  H14  C22  C23  C24   180.00   0.0  0
 BWH  CONST_67  H18  C32  C33  C28   180.00   0.0  0
 BWH  CONST_68  H19  C33  C28  C29   180.00   0.0  0
 BWH  CONST_69  H29  C5   C4   C3    180.00   0.0  0
 BWH  CONST_70  H30  C7   C8   C3    180.00   0.0  0
 BWH  CONST_71  H20  C39  C40  C35   180.00   0.0  0
 BWH  CONST_72  H22  C40  C35  C36   180.00   0.0  0
 BWH  CONST_73  H31  C8   C3   C4    180.00   0.0  0
 BWH  CONST_74  H21  C4   C5   C6    180.00   0.0  0
 BWH  CONST_75  C28  N4   C27  C24   180.00   0.0  0
 BWH  CONST_76  C35  N5   C34  C31   180.00   0.0  0
 BWH  CONST_77  C9   N    C10  C11   180.00   0.0  0
 BWH  CONST_78  C9   N    C10  C15     0.00   0.0  0
 BWH  CONST_79  C26  C21  N3   C20     0.00   0.0  0
 BWH  CONST_80  C22  C21  N3   C20   180.00   0.0  0
 BWH  CONST_85  H1   N    C10  C11     0.00   0.0  0
 BWH  CONST_86  H33  N3   C21  C22     0.00   0.0  0
 BWH  CONST_87  H34  N4   C28  C29     0.00   0.0  0
 BWH  CONST_88  H35  N5   C35  C36     0.00   0.0  0
 BWH  CONST_89  C10  N    C9   C1    180.00   0.0  0
 BWH  CONST_90  O1   C9   N    C10     0.00   0.0  0
 BWH  CONST_91  C17  N1   C16  C13   180.00   0.0  0
 BWH  CONST_92  C21  N3   C20  C17   180.00   0.0  0
 BWH  CONST_93  O3   C20  N3   C21     0.00   0.0  0
 BWH  CONST_94  O4   C27  N4   C28     0.00   0.0  0
 BWH  CONST_95  O5   C34  N5   C35     0.00   0.0  0
 BWH  CONST_96  H32  N1   C16  C13     0.00   0.0  0
 BWH  CONST_97  O2   C16  N1   C17     0.00   0.0  0
 BWH  Var_01    C4   C3   C2   C1    147.78  30.0  2
 BWH  Var_02    O2   C16  C13  C12   -22.41  30.0  2
 BWH  Var_03    N4   C27  C24  C23  -158.44  30.0  2
 BWH  Var_04    N5   C34  C31  C30   170.77  30.0  2
 BWH  Var_05    O7   C41  C38  C37     0.23  30.0  2
 BWH  Var_06    C3   C2   C1   C      -4.78   0.0  2
 BWH  Var_07    H26  C43  O11  C29    66.00  30.0  3
 BWH  Var_08    H23  C42  O9   C36    66.54  30.0  3
 BWH  Var_09    C    C1   C9   N      13.66  30.0  1
 BWH  Var_10    H2   C    C1   C2    102.69  30.0  3
 BWH  Var_11    H11  C18  C19  N2   -119.83  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
 BWH  chir_01  C17  N1  C18  C20  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
 BWH  plan-1   N    0.020
 BWH  plan-1   C10  0.020
 BWH  plan-1   C11  0.020
 BWH  plan-1   C12  0.020
 BWH  plan-1   C13  0.020
 BWH  plan-1   C14  0.020
 BWH  plan-1   C15  0.020
 BWH  plan-1   C16  0.020
 BWH  plan-1   H6   0.020
 BWH  plan-1   H7   0.020
 BWH  plan-1   H8   0.020
 BWH  plan-1   H9   0.020
 BWH  plan-2   N    0.020
 BWH  plan-2   C1   0.020
 BWH  plan-2   C10  0.020
 BWH  plan-2   C9   0.020
 BWH  plan-2   O1   0.020
 BWH  plan-2   H1   0.020
 BWH  plan-3   C21  0.020
 BWH  plan-3   C22  0.020
 BWH  plan-3   C23  0.020
 BWH  plan-3   C24  0.020
 BWH  plan-3   C25  0.020
 BWH  plan-3   C26  0.020
 BWH  plan-3   C27  0.020
 BWH  plan-3   H14  0.020
 BWH  plan-3   H15  0.020
 BWH  plan-3   H16  0.020
 BWH  plan-3   H17  0.020
 BWH  plan-3   N3   0.020
 BWH  plan-4   C38  0.020
 BWH  plan-4   C41  0.020
 BWH  plan-4   O6   0.020
 BWH  plan-4   O7   0.020
 BWH  plan-5   C    0.020
 BWH  plan-5   C1   0.020
 BWH  plan-5   C2   0.020
 BWH  plan-5   C3   0.020
 BWH  plan-5   C9   0.020
 BWH  plan-5   H13  0.020
 BWH  plan-6   C28  0.020
 BWH  plan-6   C29  0.020
 BWH  plan-6   C30  0.020
 BWH  plan-6   C31  0.020
 BWH  plan-6   C32  0.020
 BWH  plan-6   C33  0.020
 BWH  plan-6   C34  0.020
 BWH  plan-6   N4   0.020
 BWH  plan-6   O10  0.020
 BWH  plan-6   O11  0.020
 BWH  plan-6   H18  0.020
 BWH  plan-6   H19  0.020
 BWH  plan-7   C35  0.020
 BWH  plan-7   C36  0.020
 BWH  plan-7   C37  0.020
 BWH  plan-7   C38  0.020
 BWH  plan-7   C39  0.020
 BWH  plan-7   C40  0.020
 BWH  plan-7   C41  0.020
 BWH  plan-7   N5   0.020
 BWH  plan-7   O8   0.020
 BWH  plan-7   O9   0.020
 BWH  plan-7   H20  0.020
 BWH  plan-7   H22  0.020
 BWH  plan-8   O    0.020
 BWH  plan-8   C2   0.020
 BWH  plan-8   C3   0.020
 BWH  plan-8   C4   0.020
 BWH  plan-8   C5   0.020
 BWH  plan-8   C6   0.020
 BWH  plan-8   C7   0.020
 BWH  plan-8   C8   0.020
 BWH  plan-8   H21  0.020
 BWH  plan-8   H29  0.020
 BWH  plan-8   H30  0.020
 BWH  plan-8   H31  0.020
 BWH  plan-9   C13  0.020
 BWH  plan-9   C16  0.020
 BWH  plan-9   C17  0.020
 BWH  plan-9   N1   0.020
 BWH  plan-9   O2   0.020
 BWH  plan-9   H32  0.020
 BWH  plan-10  C17  0.020
 BWH  plan-10  C20  0.020
 BWH  plan-10  C21  0.020
 BWH  plan-10  H33  0.020
 BWH  plan-10  N3   0.020
 BWH  plan-10  O3   0.020
 BWH  plan-11  C24  0.020
 BWH  plan-11  C27  0.020
 BWH  plan-11  C28  0.020
 BWH  plan-11  N4   0.020
 BWH  plan-11  O4   0.020
 BWH  plan-11  H34  0.020
 BWH  plan-12  C31  0.020
 BWH  plan-12  C34  0.020
 BWH  plan-12  C35  0.020
 BWH  plan-12  N5   0.020
 BWH  plan-12  O5   0.020
 BWH  plan-12  H35  0.020

