# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 03:53:04 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OC(=O)N([C@H]4C3)c5ccccc5
#
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
 HWY  HWY  '(3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate'  ligand  87  46  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HWY
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
 HWY  C12  C  CH2   0  -0.273  -5.7697  -0.5470   2.2289
 HWY  C14  C  CH3   0  -0.653  -7.1366  -1.8486   3.8424
 HWY  C16  C  CH2   0  -0.359  -4.0718  -1.2697   0.5101
 HWY  C17  C  CH1   0   0.048  -2.6976  -0.7517   0.9408
 HWY  C19  C  CH1   0  -0.103  -1.5790  -1.3737   0.0966
 HWY  O22  O  O     0  -0.496   0.4182  -0.3133  -1.6597
 HWY  C24  C  CH1   0   0.031   2.9206   0.0258  -0.7044
 HWY  C26  C  CR15  0   0.019   4.5532   1.5154  -1.5427
 HWY  C28  C  CR5   0   0.690   6.0475   2.6478  -0.2562
 HWY  C30  C  CR15  0  -0.141   5.2833   0.4809  -0.6592
 HWY  O51  O  O     0  -0.471   6.6700   3.5913   0.1590
 HWY  O27  O  O     0  -0.468   5.2067   2.7546  -1.2934
 HWY  N29  N  NR5   0  -0.616   6.0636   1.3606   0.1897
 HWY  C41  C  CR6   0   0.356   6.8684   0.8855   1.2379
 HWY  C46  C  CR16  0  -0.310   7.3890  -0.4051   1.1664
 HWY  C45  C  CR16  0  -0.249   8.1666  -0.9046   2.2013
 HWY  C44  C  CR16  0  -0.266   8.4395  -0.1264   3.3164
 HWY  C43  C  CR16  0  -0.251   7.9120   1.1559   3.3908
 HWY  C42  C  CR16  0  -0.289   7.1233   1.6620   2.3687
 HWY  C25  C  CH2   0  -0.497   3.0997   1.4886  -1.0950
 HWY  C31  C  CH2   0  -0.468   4.1933  -0.3106   0.0717
 HWY  O23  O  O2    0  -0.495   1.7963  -0.2221   0.1229
 HWY  N20  N  NH1   0  -0.660  -0.3152  -0.7705   0.4521
 HWY  C32  C  CH2   0  -0.556  -1.4981  -2.9069   0.2137
 HWY  C38  C  CR6   0   0.144  -0.3969  -3.4580  -0.6461
 HWY  C37  C  CR16  0  -0.293  -0.6234  -3.7331  -1.9923
 HWY  C36  C  CR16  0  -0.243   0.4080  -4.1659  -2.8127
 HWY  C35  C  CR16  0  -0.269   1.6888  -4.3230  -2.2979
 HWY  C34  C  CR16  0  -0.236   1.9258  -4.0559  -0.9563
 HWY  C33  C  CR16  0  -0.310   0.8877  -3.6316  -0.1372
 HWY  O18  O  OH1   0  -0.657  -2.4697  -0.8973   2.3248
 HWY  N11  N  N     0  -0.598  -5.1747  -0.4057   0.9038
 HWY  C13  C  CH1   0  -0.247  -6.6237  -1.8022   2.4066
 HWY  C15  C  CH3   0  -0.665  -7.7709  -1.8675   1.4076
 HWY  S8   S  S     0   1.381  -5.8128   0.5727  -0.2496
 HWY  O9   O  OS    0  -0.658  -6.1533  -0.1979  -1.4403
 HWY  O10  O  OS    0  -0.657  -6.8538   1.3708   0.3816
 HWY  C5   C  CR6   0  -0.224  -4.4573   1.6122  -0.6828
 HWY  C4   C  CR16  0  -0.226  -3.7005   1.3378  -1.8095
 HWY  C3   C  CR16  0  -0.361  -2.5468   2.0627  -2.0661
 HWY  C6   C  CR16  0  -0.213  -4.0809   2.6330   0.1885
 HWY  C7   C  CR16  0  -0.330  -2.9408   3.3616  -0.0669
 HWY  C2   C  CR6   0   0.403  -2.1526   3.0710  -1.1886
 HWY  O39  O  O2    0  -0.458  -1.0449   3.8038  -1.3390
 HWY  C40  C  CH3   0  -0.454  -0.1721   3.4963  -2.4121
 HWY  H1   H  HCH2  0   0.254  -4.9546  -0.5472   2.9552
 HWY  H2   H  HCH2  0   0.257  -6.3694   0.3372   2.4428
 HWY  H3   H  HCH3  0   0.218  -7.8220  -1.0214   4.0422
 HWY  H4   H  HCH3  0   0.233  -7.6767  -2.7766   4.0329
 HWY  H5   H  HCH3  0   0.228  -6.3198  -1.7865   4.5637
 HWY  H6   H  HCH2  0   0.274  -4.0861  -1.4101  -0.5726
 HWY  H7   H  HCH2  0   0.275  -4.2527  -2.2687   0.9188
 HWY  H8   H  HCH1  0   0.258  -2.6582   0.3240   0.7535
 HWY  H9   H  HCH1  0   0.270  -1.7813  -1.1122  -0.9440
 HWY  H10  H  HCH1  0   0.254   2.8648  -0.5953  -1.6028
 HWY  H11  H  HCR5  0   0.288   4.6509   1.2892  -2.6040
 HWY  H12  H  HCR5  0   0.295   5.9309  -0.1664  -1.2535
 HWY  H13  H  HCR6  0   0.274   7.2006  -1.0318   0.3049
 HWY  H14  H  HCR6  0   0.262   8.5622  -1.9089   2.1258
 HWY  H15  H  HCR6  0   0.258   9.0478  -0.5163   4.1215
 HWY  H16  H  HCR6  0   0.261   8.1033   1.7719   4.2599
 HWY  H17  H  HCR6  0   0.271   6.7058   2.6526   2.4664
 HWY  H18  H  HCH2  0   0.272   2.4145   1.8194  -1.8733
 HWY  H19  H  HCH2  0   0.259   2.9609   2.1231  -0.2143
 HWY  H20  H  HCH2  0   0.266   4.0981   0.0398   1.1019
 HWY  H21  H  HCH2  0   0.268   4.3945  -1.3808   0.0974
 HWY  H22  H  HNH1  0   0.392   0.0063  -0.9181   1.3975
 HWY  H23  H  HCH2  0   0.251  -1.3274  -3.1897   1.2569
 HWY  H24  H  HCH2  0   0.270  -2.4558  -3.3446  -0.0796
 HWY  H25  H  HCR6  0   0.243  -1.6181  -3.6018  -2.4036
 HWY  H26  H  HCR6  0   0.252   0.2128  -4.3791  -3.8561
 HWY  H27  H  HCR6  0   0.252   2.4961  -4.6567  -2.9374
 HWY  H28  H  HCR6  0   0.249   2.9197  -4.1803  -0.5452
 HWY  H29  H  HCR6  0   0.247   1.0792  -3.4302   0.9104
 HWY  H30  H  HOH1  0   0.449  -2.6106  -1.8162   2.5780
 HWY  H31  H  HCH1  0   0.223  -5.9837  -2.6789   2.2550
 HWY  H32  H  HCH3  0   0.232  -8.3862  -2.7510   1.5822
 HWY  H33  H  HCH3  0   0.218  -8.4158  -0.9904   1.4920
 HWY  H34  H  HCH3  0   0.226  -7.4143  -1.9221   0.3788
 HWY  H35  H  HCR6  0   0.289  -3.9896   0.5558  -2.4985
 HWY  H36  H  HCR6  0   0.292  -1.9726   1.8231  -2.9497
 HWY  H37  H  HCR6  0   0.282  -4.6654   2.8575   1.0714
 HWY  H38  H  HCR6  0   0.280  -2.6395   4.1540   0.6059
 HWY  H39  H  HCH3  0   0.266   0.6864   4.1542  -2.3087
 HWY  H40  H  HCH3  0   0.235   0.1648   2.4577  -2.3690
 HWY  H41  H  HCH3  0   0.239  -0.6420   3.6771  -3.3817
 HWY  C21  C  C     0   0.768   0.6113  -0.4359  -0.4705

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
 HWY  C25  C24  single    1.525  0.020  1.525
 HWY  C25  C26  single    1.521  0.020  1.521
 HWY  C15  C13  single    1.523  0.020  1.523
 HWY  C14  C13  single    1.525  0.020  1.525
 HWY  C24  C31  single    1.528  0.020  1.528
 HWY  C24  O23  single    1.418  0.020  1.418
 HWY  C26  C30  single    1.544  0.020  1.544
 HWY  C26  O27  single    1.423  0.020  1.423
 HWY  C13  C12  single    1.529  0.020  1.529
 HWY  C31  C30  single    1.533  0.020  1.533
 HWY  C30  N29  single    1.450  0.020  1.450
 HWY  O22  C21  double    1.211  0.020  1.211
 HWY  O23  C21  single    1.342  0.020  1.342
 HWY  O27  C28  single    1.339  0.020  1.339
 HWY  C12  N11  single    1.459  0.020  1.459
 HWY  C21  N20  single    1.350  0.020  1.350
 HWY  N29  C28  single    1.362  0.020  1.362
 HWY  N29  C41  single    1.404  0.020  1.404
 HWY  O10  S8   double    1.456  0.020  1.456
 HWY  C28  O51  double    1.204  0.020  1.204
 HWY  N11  S8   single    1.642  0.020  1.642
 HWY  N11  C16  single    1.455  0.020  1.455
 HWY  N20  C19  single    1.445  0.020  1.445
 HWY  C46  C41  aromatic  1.394  0.020  1.394
 HWY  C46  C45  aromatic  1.387  0.020  1.387
 HWY  C17  C19  single    1.533  0.020  1.533
 HWY  C17  C16  single    1.530  0.020  1.530
 HWY  C17  O18  single    1.410  0.020  1.410
 HWY  C6   C7   aromatic  1.377  0.020  1.377
 HWY  C6   C5   aromatic  1.394  0.020  1.394
 HWY  C41  C42  aromatic  1.395  0.020  1.395
 HWY  S8   C5   single    1.762  0.020  1.762
 HWY  S8   O9   double    1.459  0.020  1.459
 HWY  C19  C32  single    1.540  0.020  1.540
 HWY  C7   C2   aromatic  1.401  0.020  1.401
 HWY  C5   C4   aromatic  1.385  0.020  1.385
 HWY  C45  C44  aromatic  1.387  0.020  1.387
 HWY  C42  C43  aromatic  1.387  0.020  1.387
 HWY  C40  O39  single    1.417  0.020  1.417
 HWY  C37  C36  aromatic  1.387  0.020  1.387
 HWY  C37  C38  aromatic  1.393  0.020  1.393
 HWY  C32  C38  single    1.502  0.020  1.502
 HWY  C2   O39  single    1.337  0.020  1.337
 HWY  C2   C3   aromatic  1.394  0.020  1.394
 HWY  C36  C35  aromatic  1.389  0.020  1.389
 HWY  C38  C33  aromatic  1.393  0.020  1.393
 HWY  C44  C43  aromatic  1.389  0.020  1.389
 HWY  C35  C34  aromatic  1.388  0.020  1.388
 HWY  C4   C3   aromatic  1.386  0.020  1.386
 HWY  C33  C34  aromatic  1.389  0.020  1.389
 HWY  C12  H1   single    0.970  0.020  1.090
 HWY  C12  H2   single    0.970  0.020  1.090
 HWY  C14  H3   single    0.970  0.020  1.090
 HWY  C14  H4   single    0.970  0.020  1.090
 HWY  C14  H5   single    0.970  0.020  1.090
 HWY  C16  H6   single    0.970  0.020  1.090
 HWY  C16  H7   single    0.970  0.020  1.090
 HWY  C17  H8   single    0.970  0.020  1.090
 HWY  C19  H9   single    0.970  0.020  1.090
 HWY  C24  H10  single    0.970  0.020  1.090
 HWY  C26  H11  single    0.970  0.020  1.090
 HWY  C30  H12  single    0.970  0.020  1.090
 HWY  C46  H13  single    0.930  0.020  1.080
 HWY  C45  H14  single    0.930  0.020  1.080
 HWY  C44  H15  single    0.930  0.020  1.080
 HWY  C43  H16  single    0.930  0.020  1.080
 HWY  C42  H17  single    0.930  0.020  1.080
 HWY  C25  H18  single    0.970  0.020  1.090
 HWY  C25  H19  single    0.970  0.020  1.090
 HWY  C31  H20  single    0.970  0.020  1.090
 HWY  C31  H21  single    0.970  0.020  1.090
 HWY  N20  H22  single    0.890  0.020  1.040
 HWY  C32  H23  single    0.970  0.020  1.090
 HWY  C32  H24  single    0.970  0.020  1.090
 HWY  C37  H25  single    0.930  0.020  1.080
 HWY  C36  H26  single    0.930  0.020  1.080
 HWY  C35  H27  single    0.930  0.020  1.080
 HWY  C34  H28  single    0.930  0.020  1.080
 HWY  C33  H29  single    0.930  0.020  1.080
 HWY  O18  H30  single    0.850  0.020  0.980
 HWY  C13  H31  single    0.970  0.020  1.090
 HWY  C15  H32  single    0.970  0.020  1.090
 HWY  C15  H33  single    0.970  0.020  1.090
 HWY  C15  H34  single    0.970  0.020  1.090
 HWY  C4   H35  single    0.930  0.020  1.080
 HWY  C3   H36  single    0.930  0.020  1.080
 HWY  C6   H37  single    0.930  0.020  1.080
 HWY  C7   H38  single    0.930  0.020  1.080
 HWY  C40  H39  single    0.970  0.020  1.090
 HWY  C40  H40  single    0.970  0.020  1.090
 HWY  C40  H41  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
 HWY  H2   C12  H1   106.29  3.000
 HWY  H2   C12  C13  109.63  3.000
 HWY  H1   C12  C13  109.86  3.000
 HWY  H2   C12  N11  108.91  3.000
 HWY  H1   C12  N11  107.44  3.000
 HWY  C13  C12  N11  114.38  3.000
 HWY  H5   C14  H4   107.68  3.000
 HWY  H5   C14  H3   107.79  3.000
 HWY  H4   C14  H3   107.55  3.000
 HWY  H5   C14  C13  111.63  3.000
 HWY  H4   C14  C13  110.91  3.000
 HWY  H3   C14  C13  111.10  3.000
 HWY  H7   C16  H6   104.53  3.000
 HWY  H7   C16  N11  108.40  3.000
 HWY  H6   C16  N11  109.55  3.000
 HWY  H7   C16  C17  110.62  3.000
 HWY  H6   C16  C17  109.53  3.000
 HWY  N11  C16  C17  113.79  3.000
 HWY  H8   C17  O18  105.31  3.000
 HWY  H8   C17  C19  106.18  3.000
 HWY  O18  C17  C19  112.37  3.000
 HWY  H8   C17  C16  108.50  3.000
 HWY  O18  C17  C16  112.73  3.000
 HWY  C19  C17  C16  111.27  3.000
 HWY  H9   C19  C32  108.70  3.000
 HWY  H9   C19  N20  107.25  3.000
 HWY  C32  C19  N20  110.55  3.000
 HWY  H9   C19  C17  107.00  3.000
 HWY  C32  C19  C17  113.60  3.000
 HWY  N20  C19  C17  109.47  3.000
 HWY  H10  C24  O23  109.86  3.000
 HWY  H10  C24  C31  109.55  3.000
 HWY  O23  C24  C31  109.00  3.000
 HWY  H10  C24  C25  109.91  3.000
 HWY  O23  C24  C25  114.23  3.000
 HWY  C31  C24  C25  104.09  3.000
 HWY  H11  C26  C25  111.64  3.000
 HWY  H11  C26  O27  108.08  3.000
 HWY  C25  C26  O27  113.74  3.000
 HWY  H11  C26  C30  112.08  3.000
 HWY  O27  C26  C30  105.43  3.000
 HWY  C25  C26  C30  105.76  3.000
 HWY  N29  C28  O27  109.65  3.000
 HWY  N29  C28  O51  128.41  3.000
 HWY  O27  C28  O51  121.94  3.000
 HWY  H12  C30  C31  112.04  3.000
 HWY  H12  C30  N29  111.05  3.000
 HWY  C31  C30  N29  114.63  3.000
 HWY  H12  C30  C26  111.49  3.000
 HWY  N29  C30  C26  100.54  3.000
 HWY  C31  C30  C26  106.42  3.000
 HWY  C28  O27  C26  110.76  3.000
 HWY  C41  N29  C30  122.68  3.000
 HWY  C41  N29  C28  124.80  3.000
 HWY  C30  N29  C28  112.04  3.000
 HWY  C42  C41  C46  119.26  3.000
 HWY  C42  C41  N29  121.43  3.000
 HWY  C46  C41  N29  119.28  3.000
 HWY  H13  C46  C45  118.89  3.000
 HWY  H13  C46  C41  120.82  3.000
 HWY  C45  C46  C41  120.30  3.000
 HWY  H14  C45  C44  120.33  3.000
 HWY  H14  C45  C46  119.14  3.000
 HWY  C44  C45  C46  120.53  3.000
 HWY  H15  C44  C43  120.43  3.000
 HWY  H15  C44  C45  120.45  3.000
 HWY  C43  C44  C45  119.11  3.000
 HWY  H16  C43  C42  119.00  3.000
 HWY  H16  C43  C44  120.10  3.000
 HWY  C42  C43  C44  120.90  3.000
 HWY  H17  C42  C43  119.22  3.000
 HWY  H17  C42  C41  120.89  3.000
 HWY  C43  C42  C41  119.89  3.000
 HWY  H19  C25  H18  108.63  3.000
 HWY  H19  C25  C26  110.36  3.000
 HWY  H18  C25  C26  112.69  3.000
 HWY  H19  C25  C24  109.59  3.000
 HWY  H18  C25  C24  113.63  3.000
 HWY  C26  C25  C24  101.80  3.000
 HWY  H21  C31  H20  108.00  3.000
 HWY  H21  C31  C30  112.79  3.000
 HWY  H20  C31  C30  110.25  3.000
 HWY  H21  C31  C24  112.46  3.000
 HWY  H20  C31  C24  109.62  3.000
 HWY  C30  C31  C24  103.68  3.000
 HWY  C24  O23  C21  118.03  3.000
 HWY  H22  N20  C21  117.25  3.000
 HWY  H22  N20  C19  116.62  3.000
 HWY  C21  N20  C19  122.40  3.000
 HWY  H24  C32  H23  106.80  3.000
 HWY  H24  C32  C38  109.99  3.000
 HWY  H23  C32  C38  109.67  3.000
 HWY  H24  C32  C19  109.41  3.000
 HWY  H23  C32  C19  109.75  3.000
 HWY  C38  C32  C19  111.12  3.000
 HWY  C33  C38  C37  118.60  3.000
 HWY  C33  C38  C32  120.86  3.000
 HWY  C37  C38  C32  120.44  3.000
 HWY  H25  C37  C36  119.70  3.000
 HWY  H25  C37  C38  119.48  3.000
 HWY  C36  C37  C38  120.82  3.000
 HWY  H26  C36  C35  120.07  3.000
 HWY  H26  C36  C37  119.82  3.000
 HWY  C35  C36  C37  120.10  3.000
 HWY  H27  C35  C34  120.19  3.000
 HWY  H27  C35  C36  120.22  3.000
 HWY  C34  C35  C36  119.59  3.000
 HWY  H28  C34  C33  119.83  3.000
 HWY  H28  C34  C35  120.10  3.000
 HWY  C33  C34  C35  120.08  3.000
 HWY  H29  C33  C34  119.65  3.000
 HWY  H29  C33  C38  119.54  3.000
 HWY  C34  C33  C38  120.80  3.000
 HWY  H30  O18  C17  109.43  3.000
 HWY  S8   N11  C16  117.28  3.000
 HWY  C16  N11  C12  119.81  3.000
 HWY  S8   N11  C12  122.49  3.000
 HWY  H31  C13  C15  108.35  3.000
 HWY  H31  C13  C14  107.59  3.000
 HWY  C15  C13  C14  111.28  3.000
 HWY  H31  C13  C12  108.33  3.000
 HWY  C14  C13  C12  108.80  3.000
 HWY  C15  C13  C12  112.33  3.000
 HWY  H34  C15  H33  107.84  3.000
 HWY  H34  C15  H32  107.16  3.000
 HWY  H33  C15  H32  107.76  3.000
 HWY  H34  C15  C13  112.02  3.000
 HWY  H33  C15  C13  111.09  3.000
 HWY  H32  C15  C13  110.78  3.000
 HWY  C5   S8   O10  109.46  3.000
 HWY  C5   S8   O9   106.89  3.000
 HWY  O10  S8   O9   118.47  3.000
 HWY  O9   S8   N11  110.46  3.000
 HWY  C5   S8   N11  103.02  3.000
 HWY  O10  S8   N11  107.46  3.000
 HWY  C6   C5   C4   120.41  3.000
 HWY  C4   C5   S8   120.23  3.000
 HWY  C6   C5   S8   119.08  3.000
 HWY  H35  C4   C3   118.86  3.000
 HWY  H35  C4   C5   121.03  3.000
 HWY  C3   C4   C5   120.12  3.000
 HWY  H36  C3   C2   121.66  3.000
 HWY  H36  C3   C4   118.53  3.000
 HWY  C2   C3   C4   119.81  3.000
 HWY  H37  C6   C7   119.26  3.000
 HWY  H37  C6   C5   121.06  3.000
 HWY  C7   C6   C5   119.68  3.000
 HWY  H38  C7   C2   119.53  3.000
 HWY  H38  C7   C6   120.17  3.000
 HWY  C2   C7   C6   120.30  3.000
 HWY  O39  C2   C7   116.26  3.000
 HWY  O39  C2   C3   124.07  3.000
 HWY  C7   C2   C3   119.66  3.000
 HWY  C40  O39  C2   118.47  3.000
 HWY  H41  C40  H40  108.96  3.000
 HWY  H41  C40  H39  108.91  3.000
 HWY  H40  C40  H39  109.15  3.000
 HWY  H41  C40  O39  111.80  3.000
 HWY  H40  C40  O39  111.49  3.000
 HWY  H39  C40  O39  106.45  3.000
 HWY  N20  C21  O23  110.07  3.000
 HWY  N20  C21  O22  125.94  3.000
 HWY  O23  C21  O22  123.97  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
 HWY  CONST_01  C44  C45  C46  C41     0.00   0.0  0
 HWY  CONST_02  C44  C43  C42  C41     0.00   0.0  0
 HWY  CONST_03  C43  C42  C41  C46     0.00   0.0  0
 HWY  CONST_04  C43  C44  C45  C46     0.00   0.0  0
 HWY  CONST_05  C42  C41  C46  C45     0.00   0.0  0
 HWY  CONST_06  C42  C43  C44  C45     0.00   0.0  0
 HWY  CONST_07  C35  C36  C37  C38     0.00   0.0  0
 HWY  CONST_08  C35  C34  C33  C38     0.00   0.0  0
 HWY  CONST_09  C34  C35  C36  C37     0.00   0.0  0
 HWY  CONST_10  C34  C33  C38  C37     0.00   0.0  0
 HWY  CONST_11  C33  C38  C37  C36     0.00   0.0  0
 HWY  CONST_12  C33  C34  C35  C36     0.00   0.0  0
 HWY  CONST_13  C2   C7   C6   C5      0.00   0.0  0
 HWY  CONST_14  C2   C3   C4   C5      0.00   0.0  0
 HWY  CONST_15  C7   C6   C5   C4      0.00   0.0  0
 HWY  CONST_16  C7   C2   C3   C4      0.00   0.0  0
 HWY  CONST_17  C6   C7   C2   C3      0.00   0.0  0
 HWY  CONST_18  C6   C5   C4   C3      0.00   0.0  0
 HWY  CONST_19  C45  C46  C41  N29   180.00   0.0  0
 HWY  CONST_20  C43  C42  C41  N29   180.00   0.0  0
 HWY  CONST_21  C36  C37  C38  C32   180.00   0.0  0
 HWY  CONST_22  C34  C33  C38  C32   180.00   0.0  0
 HWY  CONST_23  C7   C6   C5   S8    180.00   0.0  0
 HWY  CONST_24  C3   C4   C5   S8    180.00   0.0  0
 HWY  CONST_25  O39  C2   C3   C4    180.00   0.0  0
 HWY  CONST_26  O39  C2   C7   C6    180.00   0.0  0
 HWY  CONST_27  H13  C46  C41  N29     0.00   0.0  0
 HWY  CONST_28  H17  C42  C41  N29     0.00   0.0  0
 HWY  CONST_29  H14  C45  C46  C41   180.00   0.0  0
 HWY  CONST_30  H16  C43  C42  C41   180.00   0.0  0
 HWY  CONST_31  H15  C44  C45  C46   180.00   0.0  0
 HWY  CONST_32  H26  C36  C37  C38   180.00   0.0  0
 HWY  CONST_33  H28  C34  C33  C38   180.00   0.0  0
 HWY  CONST_34  H27  C35  C36  C37   180.00   0.0  0
 HWY  CONST_35  H29  C33  C38  C37   180.00   0.0  0
 HWY  CONST_36  H25  C37  C36  C35   180.00   0.0  0
 HWY  CONST_37  H38  C7   C6   C5    180.00   0.0  0
 HWY  CONST_38  H36  C3   C4   C5    180.00   0.0  0
 HWY  CONST_39  H37  C6   C5   C4    180.00   0.0  0
 HWY  CONST_40  H35  C4   C5   C6    180.00   0.0  0
 HWY  Var_01    N29  C28  O27  C26     3.21  30.0  1
 HWY  Var_02    C46  C41  N29  C28  -144.56  30.0  2
 HWY  Var_03    O27  C28  N29  C30     5.66  30.0  1
 HWY  Var_04    C37  C38  C32  C19   -85.16  30.0  2
 HWY  Var_05    C6   C5   S8   N11   -75.22  30.0  2
 HWY  Var_06    C5   S8   N11  C12   125.12  30.0  3
 HWY  Var_07    N20  C21  O23  C24   174.56  30.0  3
 HWY  Var_08    H39  C40  O39  C2   -176.02  30.0  3
 HWY  Var_09    C17  C16  N11  C12   -85.86  30.0  3
 HWY  Var_10    N11  C12  C13  C14   177.92  30.0  3
 HWY  Var_11    C13  C12  N11  C16   -72.48  30.0  1
 HWY  Var_12    O22  C21  N20  C19    17.12  30.0  1
 HWY  Var_13    H32  C15  C13  C12  -177.74  30.0  3
 HWY  Var_14    H3   C14  C13  C12    65.52  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
 HWY  chir_01  C17  C19  C16  O18  negativ
 HWY  chir_02  C19  N20  C32  C17  negativ
 HWY  chir_03  C24  O23  C25  C31  negativ
 HWY  chir_04  C26  O27  C30  C25  negativ
 HWY  chir_05  C30  N29  C31  C26  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
 HWY  plan-1  N29  0.020
 HWY  plan-1  C41  0.020
 HWY  plan-1  C46  0.020
 HWY  plan-1  C45  0.020
 HWY  plan-1  C44  0.020
 HWY  plan-1  C43  0.020
 HWY  plan-1  C42  0.020
 HWY  plan-1  H13  0.020
 HWY  plan-1  H14  0.020
 HWY  plan-1  H15  0.020
 HWY  plan-1  H16  0.020
 HWY  plan-1  H17  0.020
 HWY  plan-2  C32  0.020
 HWY  plan-2  C38  0.020
 HWY  plan-2  C37  0.020
 HWY  plan-2  C36  0.020
 HWY  plan-2  C35  0.020
 HWY  plan-2  C34  0.020
 HWY  plan-2  C33  0.020
 HWY  plan-2  H25  0.020
 HWY  plan-2  H26  0.020
 HWY  plan-2  H27  0.020
 HWY  plan-2  H28  0.020
 HWY  plan-2  H29  0.020
 HWY  plan-3  S8   0.020
 HWY  plan-3  C5   0.020
 HWY  plan-3  C4   0.020
 HWY  plan-3  C3   0.020
 HWY  plan-3  C6   0.020
 HWY  plan-3  C7   0.020
 HWY  plan-3  C2   0.020
 HWY  plan-3  O39  0.020
 HWY  plan-3  H35  0.020
 HWY  plan-3  H36  0.020
 HWY  plan-3  H37  0.020
 HWY  plan-3  H38  0.020
 HWY  plan-4  C28  0.020
 HWY  plan-4  C30  0.020
 HWY  plan-4  N29  0.020
 HWY  plan-4  C41  0.020
 HWY  plan-5  C28  0.020
 HWY  plan-5  O51  0.020
 HWY  plan-5  O27  0.020
 HWY  plan-5  N29  0.020
 HWY  plan-6  O22  0.020
 HWY  plan-6  O23  0.020
 HWY  plan-6  N20  0.020
 HWY  plan-6  C21  0.020

