# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 16:14:11 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(c2)C(=O)N(C)Cc3occ(C)n3)[S](=O)(=O)c4ccc(CO)cc4
#
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
 8HD  8HD  N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide  ligand  89  47  .  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_8HD
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
 8HD  C2   C  CR6   0   0.051  -3.2056   3.8425   1.3972
 8HD  C39  C  CH2   0  -0.177  -2.4380   4.7302   2.3354
 8HD  O40  O  OH1   0  -0.664  -1.3772   5.3519   1.6636
 8HD  C3   C  CR16  0  -0.287  -2.7508   3.5386   0.1203
 8HD  C4   C  CR16  0  -0.233  -3.4734   2.6844  -0.7025
 8HD  C5   C  CR6   0  -0.204  -4.6573   2.1308  -0.2430
 8HD  C6   C  CR16  0  -0.211  -5.1380   2.4382   1.0255
 8HD  C7   C  CR16  0  -0.277  -4.4096   3.2884   1.8341
 8HD  S8   S  S     0   1.376  -5.5517   0.9742  -1.2466
 8HD  O9   O  OS    0  -0.651  -6.9511   1.3702  -1.2162
 8HD  O10  O  OS    0  -0.654  -4.8605   0.8832  -2.5242
 8HD  N11  N  N     0  -0.585  -5.4351  -0.4918  -0.5218
 8HD  C12  C  CH2   0  -0.275  -6.3935  -0.8973   0.5054
 8HD  C13  C  CH1   0  -0.252  -7.1662  -2.1637   0.1363
 8HD  C14  C  CH3   0  -0.654  -8.0919  -2.5230   1.2940
 8HD  C15  C  CH3   0  -0.647  -7.9435  -1.9952  -1.1619
 8HD  C16  C  CH2   0  -0.343  -4.2182  -1.2770  -0.6935
 8HD  C17  C  CH1   0   0.020  -3.0277  -0.8088   0.1419
 8HD  O18  O  OH1   0  -0.649  -3.2768  -0.8539   1.5269
 8HD  C19  C  CH1   0  -0.086  -1.7385  -1.5511  -0.2394
 8HD  N20  N  NH1   0  -0.644  -0.6368  -0.9427   0.4694
 8HD  C21  C  C     0   0.545   0.5114  -0.5530  -0.1118
 8HD  O22  O  O     0  -0.476   0.7366  -0.6461  -1.3083
 8HD  C32  C  CH2   0  -0.563  -1.7889  -3.0648   0.0303
 8HD  C33  C  CR16  0  -0.307   0.5006  -3.8990   0.6590
 8HD  C34  C  CR16  0  -0.235   1.7303  -4.4546   0.3318
 8HD  C35  C  CR16  0  -0.271   1.9882  -4.8552  -0.9721
 8HD  C36  C  CR16  0  -0.242   1.0083  -4.6970  -1.9440
 8HD  C37  C  CR16  0  -0.295  -0.2166  -4.1361  -1.6125
 8HD  C38  C  CR6   0   0.159  -0.4858  -3.7296  -0.3084
 8HD  C51  C  CR6   0  -0.022   1.5281   0.0289   0.8186
 8HD  C52  C  CR16  0  -0.288   1.1721   0.7744   1.9397
 8HD  C53  C  CR16  0  -0.229   2.1527   1.3169   2.7566
 8HD  C54  C  CR16  0  -0.255   3.4926   1.1268   2.4569
 8HD  C55  C  CR6   0  -0.048   3.8570   0.3893   1.3334
 8HD  C56  C  CR16  0  -0.295   2.8728  -0.1614   0.5230
 8HD  C58  C  C     0   0.527   5.2865   0.0642   1.0363
 8HD  O59  O  O     0  -0.476   5.6076  -1.0982   0.8372
 8HD  N60  N  NT    0  -0.450   6.1792   1.0789   1.0363
 8HD  C61  C  CH3   0  -0.537   5.8483   2.4906   0.9735
 8HD  C62  C  CH2   0  -0.430   7.5903   0.7730   0.9318
 8HD  C63  C  CR5   0   0.482   8.1071   0.9118  -0.4602
 8HD  N64  N  N     0  -0.438   9.1269   1.5888  -0.8584
 8HD  C65  C  CR5   0   0.130   9.1948   1.3771  -2.2252
 8HD  C66  C  CR15  0  -0.072   8.1729   0.5678  -2.5723
 8HD  O67  O  O     0  -0.395   7.4763   0.2663  -1.4449
 8HD  C68  C  CH3   0  -0.740  10.2476   1.9921  -3.0724
 8HD  H1   H  HCH2  0   0.222  -3.1319   5.4621   2.7702
 8HD  H2   H  HCH2  0   0.228  -2.0827   4.1129   3.1718
 8HD  H3   H  HOH1  0   0.464  -0.8521   5.8315   2.3103
 8HD  H4   H  HCR6  0   0.266  -1.8252   3.9576  -0.2473
 8HD  H5   H  HCR6  0   0.285  -3.0985   2.4491  -1.6893
 8HD  H6   H  HCR6  0   0.275  -6.0694   2.0250   1.3895
 8HD  H7   H  HCR6  0   0.266  -4.7838   3.5260   2.8230
 8HD  H8   H  HCH2  0   0.249  -5.8721  -1.0350   1.4544
 8HD  H9   H  HCH2  0   0.257  -7.1135  -0.0941   0.6611
 8HD  H10  H  HCH1  0   0.228  -6.4558  -2.9885   0.0104
 8HD  H11  H  HCH3  0   0.219  -8.8523  -1.7520   1.4401
 8HD  H12  H  HCH3  0   0.235  -8.6080  -3.4641   1.1027
 8HD  H13  H  HCH3  0   0.229  -7.5420  -2.6302   2.2307
 8HD  H14  H  HCH3  0   0.228  -7.2866  -1.7800  -2.0051
 8HD  H15  H  HCH3  0   0.227  -8.4969  -2.9048  -1.3998
 8HD  H16  H  HCH3  0   0.216  -8.6626  -1.1780  -1.0802
 8HD  H17  H  HCH2  0   0.270  -4.4804  -2.3068  -0.4393
 8HD  H18  H  HCH2  0   0.280  -3.9383  -1.2959  -1.7474
 8HD  H19  H  HCH1  0   0.260  -2.8377   0.2435  -0.0764
 8HD  H20  H  HOH1  0   0.448  -3.5398  -1.7465   1.7754
 8HD  H21  H  HCH1  0   0.273  -1.5647  -1.3940  -1.3053
 8HD  H22  H  HNH1  0   0.399  -0.7007  -0.9336   1.4758
 8HD  H23  H  HCH2  0   0.249  -2.0309  -3.2474   1.0812
 8HD  H24  H  HCH2  0   0.269  -2.5954  -3.5042  -0.5611
 8HD  H26  H  HCR6  0   0.249   2.4861  -4.5764   1.0972
 8HD  H27  H  HCR6  0   0.251   2.9444  -5.2920  -1.2303
 8HD  H28  H  HCR6  0   0.251   1.1992  -5.0113  -2.9624
 8HD  H29  H  HCR6  0   0.242  -0.9749  -4.0125  -2.3773
 8HD  H30  H  HCR6  0   0.258   0.1311   0.9564   2.1766
 8HD  H31  H  HCR6  0   0.271   1.8711   1.8926   3.6279
 8HD  H32  H  HCR6  0   0.276   4.2499   1.5468   3.1068
 8HD  H33  H  HCR6  0   0.264   3.1530  -0.7430  -0.3456
 8HD  H34  H  HCH3  0   0.254   6.0827   2.9951   1.9118
 8HD  H35  H  HCH3  0   0.260   6.4283   2.9644   0.1803
 8HD  H36  H  HCH3  0   0.270   4.7993   2.6423   0.7430
 8HD  H37  H  HCH2  0   0.297   8.1526   1.4610   1.5643
 8HD  H38  H  HCH2  0   0.299   7.7749  -0.2353   1.3025
 8HD  H41  H  HCR5  0   0.294   7.8262   0.1504  -3.5029
 8HD  H43  H  HCH3  0   0.249  11.2409   1.6632  -2.7650
 8HD  H44  H  HCH3  0   0.248  10.1129   1.7243  -4.1188
 8HD  H39  H  HCH3  0   0.249  10.2260   3.0799  -2.9958
 8HD  H25  H  HCR6  0   0.244   0.3055  -3.5953   1.6809

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
 8HD  C66  O67  aromatic  1.359  0.020  1.359
 8HD  C66  C65  aromatic  1.349  0.020  1.349
 8HD  O67  C63  aromatic  1.336  0.020  1.336
 8HD  C35  C36  aromatic  1.389  0.020  1.389
 8HD  C35  C34  aromatic  1.388  0.020  1.388
 8HD  C68  C65  single    1.485  0.020  1.485
 8HD  C36  C37  aromatic  1.387  0.020  1.387
 8HD  C65  N64  aromatic  1.385  0.020  1.385
 8HD  C39  C2   single    1.502  0.020  1.502
 8HD  C39  O40  single    1.401  0.020  1.401
 8HD  C34  C33  aromatic  1.389  0.020  1.389
 8HD  C37  C38  aromatic  1.392  0.020  1.392
 8HD  C7   C2   aromatic  1.396  0.020  1.396
 8HD  C7   C6   aromatic  1.381  0.020  1.381
 8HD  C2   C3   aromatic  1.389  0.020  1.389
 8HD  C63  N64  aromatic  1.287  0.020  1.287
 8HD  C63  C62  single    1.491  0.020  1.491
 8HD  C33  C38  aromatic  1.392  0.020  1.392
 8HD  C6   C5   aromatic  1.391  0.020  1.391
 8HD  C38  C32  single    1.502  0.020  1.502
 8HD  O9   S8   double    1.455  0.020  1.455
 8HD  C3   C4   aromatic  1.389  0.020  1.389
 8HD  C5   C4   aromatic  1.385  0.020  1.385
 8HD  C5   S8   single    1.773  0.020  1.773
 8HD  C62  N60  single    1.448  0.020  1.448
 8HD  C32  C19  single    1.538  0.020  1.538
 8HD  S8   O10  double    1.455  0.020  1.455
 8HD  S8   N11  single    1.640  0.020  1.640
 8HD  C61  N60  single    1.451  0.020  1.451
 8HD  N60  C58  single    1.352  0.020  1.352
 8HD  C19  N20  single    1.444  0.020  1.444
 8HD  C19  C17  single    1.536  0.020  1.536
 8HD  C16  N11  single    1.458  0.020  1.458
 8HD  C16  C17  single    1.528  0.020  1.528
 8HD  N11  C12  single    1.462  0.020  1.462
 8HD  C58  O59  double    1.222  0.020  1.222
 8HD  C58  C55  single    1.496  0.020  1.496
 8HD  N20  C21  single    1.345  0.020  1.345
 8HD  C56  C55  aromatic  1.389  0.020  1.389
 8HD  C56  C51  aromatic  1.390  0.020  1.390
 8HD  C17  O18  single    1.408  0.020  1.408
 8HD  C21  O22  double    1.221  0.020  1.221
 8HD  C21  C51  single    1.496  0.020  1.496
 8HD  C55  C54  aromatic  1.392  0.020  1.392
 8HD  C12  C13  single    1.529  0.020  1.529
 8HD  C51  C52  aromatic  1.393  0.020  1.393
 8HD  C54  C53  aromatic  1.386  0.020  1.386
 8HD  C14  C13  single    1.525  0.020  1.525
 8HD  C13  C15  single    1.522  0.020  1.522
 8HD  C52  C53  aromatic  1.387  0.020  1.387
 8HD  C39  H1   single    0.970  0.020  1.090
 8HD  C39  H2   single    0.970  0.020  1.090
 8HD  O40  H3   single    0.850  0.020  0.980
 8HD  C3   H4   single    0.930  0.020  1.080
 8HD  C4   H5   single    0.930  0.020  1.080
 8HD  C6   H6   single    0.930  0.020  1.080
 8HD  C7   H7   single    0.930  0.020  1.080
 8HD  C12  H8   single    0.970  0.020  1.090
 8HD  C12  H9   single    0.970  0.020  1.090
 8HD  C13  H10  single    0.970  0.020  1.090
 8HD  C14  H11  single    0.970  0.020  1.090
 8HD  C14  H12  single    0.970  0.020  1.090
 8HD  C14  H13  single    0.970  0.020  1.090
 8HD  C15  H14  single    0.970  0.020  1.090
 8HD  C15  H15  single    0.970  0.020  1.090
 8HD  C15  H16  single    0.970  0.020  1.090
 8HD  C16  H17  single    0.970  0.020  1.090
 8HD  C16  H18  single    0.970  0.020  1.090
 8HD  C17  H19  single    0.970  0.020  1.090
 8HD  O18  H20  single    0.850  0.020  0.980
 8HD  C19  H21  single    0.970  0.020  1.090
 8HD  N20  H22  single    0.860  0.020  1.020
 8HD  C32  H23  single    0.970  0.020  1.090
 8HD  C32  H24  single    0.970  0.020  1.090
 8HD  C33  H25  single    0.930  0.020  1.080
 8HD  C34  H26  single    0.930  0.020  1.080
 8HD  C35  H27  single    0.930  0.020  1.080
 8HD  C36  H28  single    0.930  0.020  1.080
 8HD  C37  H29  single    0.930  0.020  1.080
 8HD  C52  H30  single    0.930  0.020  1.080
 8HD  C53  H31  single    0.930  0.020  1.080
 8HD  C54  H32  single    0.930  0.020  1.080
 8HD  C56  H33  single    0.930  0.020  1.080
 8HD  C61  H34  single    0.970  0.020  1.090
 8HD  C61  H35  single    0.970  0.020  1.090
 8HD  C61  H36  single    0.970  0.020  1.090
 8HD  C62  H37  single    0.970  0.020  1.090
 8HD  C62  H38  single    0.970  0.020  1.090
 8HD  C66  H41  single    0.930  0.020  1.080
 8HD  C68  H43  single    0.970  0.020  1.090
 8HD  C68  H44  single    0.970  0.020  1.090
 8HD  C68  H39  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
 8HD  C7   C2   C3   118.91  3.000
 8HD  C3   C2   C39  122.41  3.000
 8HD  C7   C2   C39  118.68  3.000
 8HD  H2   C39  H1   106.11  3.000
 8HD  H2   C39  O40  111.68  3.000
 8HD  H1   C39  O40  111.87  3.000
 8HD  H2   C39  C2   107.98  3.000
 8HD  H1   C39  C2   108.55  3.000
 8HD  O40  C39  C2   110.46  3.000
 8HD  H3   O40  C39  108.20  3.000
 8HD  H4   C3   C4   118.86  3.000
 8HD  H4   C3   C2   120.55  3.000
 8HD  C4   C3   C2   120.59  3.000
 8HD  H5   C4   C5   120.79  3.000
 8HD  H5   C4   C3   119.61  3.000
 8HD  C5   C4   C3   119.60  3.000
 8HD  S8   C5   C6   119.07  3.000
 8HD  S8   C5   C4   120.26  3.000
 8HD  C6   C5   C4   120.63  3.000
 8HD  H6   C6   C7   119.48  3.000
 8HD  H6   C6   C5   121.33  3.000
 8HD  C7   C6   C5   119.19  3.000
 8HD  H7   C7   C6   119.15  3.000
 8HD  H7   C7   C2   119.77  3.000
 8HD  C6   C7   C2   121.08  3.000
 8HD  N11  S8   O10  107.36  3.000
 8HD  N11  S8   O9   107.61  3.000
 8HD  O10  S8   O9   119.49  3.000
 8HD  N11  S8   C5   107.29  3.000
 8HD  O10  S8   C5   107.34  3.000
 8HD  O9   S8   C5   107.20  3.000
 8HD  C16  N11  C12  118.70  3.000
 8HD  C12  N11  S8   120.79  3.000
 8HD  C16  N11  S8   119.25  3.000
 8HD  H9   C12  H8   106.52  3.000
 8HD  H9   C12  C13  108.13  3.000
 8HD  H8   C12  C13  110.30  3.000
 8HD  H9   C12  N11  109.21  3.000
 8HD  H8   C12  N11  109.43  3.000
 8HD  C13  C12  N11  113.04  3.000
 8HD  H10  C13  C15  108.44  3.000
 8HD  H10  C13  C14  107.66  3.000
 8HD  C15  C13  C14  111.31  3.000
 8HD  H10  C13  C12  108.88  3.000
 8HD  C15  C13  C12  111.86  3.000
 8HD  C14  C13  C12  108.58  3.000
 8HD  H13  C14  H12  107.72  3.000
 8HD  H13  C14  H11  107.76  3.000
 8HD  H12  C14  H11  107.64  3.000
 8HD  H13  C14  C13  111.64  3.000
 8HD  H12  C14  C13  110.95  3.000
 8HD  H11  C14  C13  110.95  3.000
 8HD  H16  C15  H15  107.84  3.000
 8HD  H16  C15  H14  107.88  3.000
 8HD  H15  C15  H14  107.55  3.000
 8HD  H16  C15  C13  110.81  3.000
 8HD  H15  C15  C13  110.65  3.000
 8HD  H14  C15  C13  111.94  3.000
 8HD  H18  C16  H17  105.67  3.000
 8HD  H18  C16  C17  109.49  3.000
 8HD  H17  C16  C17  110.40  3.000
 8HD  H18  C16  N11  109.71  3.000
 8HD  H17  C16  N11  106.25  3.000
 8HD  C17  C16  N11  114.89  3.000
 8HD  H19  C17  C19  105.67  3.000
 8HD  H19  C17  O18  104.97  3.000
 8HD  C19  C17  O18  112.17  3.000
 8HD  H19  C17  C16  108.77  3.000
 8HD  O18  C17  C16  112.97  3.000
 8HD  C19  C17  C16  111.73  3.000
 8HD  H20  O18  C17  109.37  3.000
 8HD  H21  C19  C32  108.55  3.000
 8HD  H21  C19  N20  107.29  3.000
 8HD  C32  C19  N20  110.70  3.000
 8HD  H21  C19  C17  107.86  3.000
 8HD  N20  C19  C17  108.35  3.000
 8HD  C32  C19  C17  113.86  3.000
 8HD  H22  N20  C21  118.88  3.000
 8HD  H22  N20  C19  116.44  3.000
 8HD  C21  N20  C19  124.14  3.000
 8HD  C51  C21  O22  120.91  3.000
 8HD  C51  C21  N20  115.10  3.000
 8HD  O22  C21  N20  123.99  3.000
 8HD  H24  C32  H23  106.84  3.000
 8HD  H24  C32  C38  109.91  3.000
 8HD  H23  C32  C38  109.56  3.000
 8HD  H24  C32  C19  108.97  3.000
 8HD  H23  C32  C19  109.88  3.000
 8HD  C38  C32  C19  111.57  3.000
 8HD  H25  C33  C38  119.59  3.000
 8HD  H25  C33  C34  119.59  3.000
 8HD  C38  C33  C34  120.83  3.000
 8HD  H26  C34  C35  120.13  3.000
 8HD  H26  C34  C33  119.78  3.000
 8HD  C35  C34  C33  120.09  3.000
 8HD  H27  C35  C36  120.14  3.000
 8HD  H27  C35  C34  120.30  3.000
 8HD  C36  C35  C34  119.55  3.000
 8HD  H28  C36  C37  119.85  3.000
 8HD  H28  C36  C35  120.04  3.000
 8HD  C37  C36  C35  120.11  3.000
 8HD  H29  C37  C38  119.49  3.000
 8HD  H29  C37  C36  119.67  3.000
 8HD  C38  C37  C36  120.84  3.000
 8HD  C37  C38  C33  118.58  3.000
 8HD  C33  C38  C32  120.80  3.000
 8HD  C37  C38  C32  120.56  3.000
 8HD  C56  C51  C52  119.46  3.000
 8HD  C52  C51  C21  122.36  3.000
 8HD  C56  C51  C21  118.16  3.000
 8HD  H30  C52  C53  119.02  3.000
 8HD  H30  C52  C51  120.78  3.000
 8HD  C53  C52  C51  120.19  3.000
 8HD  H31  C53  C54  119.92  3.000
 8HD  H31  C53  C52  119.91  3.000
 8HD  C54  C53  C52  120.17  3.000
 8HD  H32  C54  C55  120.45  3.000
 8HD  H32  C54  C53  119.55  3.000
 8HD  C55  C54  C53  120.00  3.000
 8HD  C58  C55  C56  118.37  3.000
 8HD  C56  C55  C54  119.70  3.000
 8HD  C58  C55  C54  121.70  3.000
 8HD  H33  C56  C55  119.86  3.000
 8HD  H33  C56  C51  119.65  3.000
 8HD  C55  C56  C51  120.48  3.000
 8HD  N60  C58  O59  122.71  3.000
 8HD  O59  C58  C55  119.35  3.000
 8HD  N60  C58  C55  117.91  3.000
 8HD  C62  N60  C61  115.13  3.000
 8HD  C61  N60  C58  125.43  3.000
 8HD  C62  N60  C58  119.03  3.000
 8HD  H36  C61  H35  107.39  3.000
 8HD  H36  C61  H34  109.02  3.000
 8HD  H35  C61  H34  108.08  3.000
 8HD  H36  C61  N60  111.45  3.000
 8HD  H35  C61  N60  109.44  3.000
 8HD  H34  C61  N60  111.33  3.000
 8HD  H38  C62  H37  107.39  3.000
 8HD  H38  C62  C63  110.17  3.000
 8HD  H37  C62  C63  107.69  3.000
 8HD  H38  C62  N60  109.64  3.000
 8HD  H37  C62  N60  109.11  3.000
 8HD  C63  C62  N60  112.68  3.000
 8HD  O67  C63  N64  113.59  3.000
 8HD  N64  C63  C62  127.75  3.000
 8HD  O67  C63  C62  118.65  3.000
 8HD  C65  N64  C63  105.29  3.000
 8HD  C68  C65  C66  129.70  3.000
 8HD  C68  C65  N64  122.32  3.000
 8HD  C66  C65  N64  107.98  3.000
 8HD  H41  C66  O67  117.75  3.000
 8HD  H41  C66  C65  134.32  3.000
 8HD  O67  C66  C65  107.93  3.000
 8HD  C66  O67  C63  105.21  3.000
 8HD  H39  C68  H44  108.09  3.000
 8HD  H39  C68  H43  107.40  3.000
 8HD  H44  C68  H43  108.03  3.000
 8HD  H39  C68  C65  111.03  3.000
 8HD  H44  C68  C65  111.03  3.000
 8HD  H43  C68  C65  111.10  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
 8HD  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 8HD  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 8HD  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 8HD  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 8HD  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 8HD  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 8HD  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 8HD  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 8HD  CONST_09  C37  C36  C35  C34     0.00   0.0  0
 8HD  CONST_10  C37  C38  C33  C34     0.00   0.0  0
 8HD  CONST_11  C38  C37  C36  C35     0.00   0.0  0
 8HD  CONST_12  C38  C33  C34  C35     0.00   0.0  0
 8HD  CONST_13  C54  C55  C56  C51     0.00   0.0  0
 8HD  CONST_14  C54  C53  C52  C51     0.00   0.0  0
 8HD  CONST_15  C55  C56  C51  C52     0.00   0.0  0
 8HD  CONST_16  C55  C54  C53  C52     0.00   0.0  0
 8HD  CONST_17  C56  C55  C54  C53     0.00   0.0  0
 8HD  CONST_18  C56  C51  C52  C53     0.00   0.0  0
 8HD  CONST_19  C65  C66  O67  C63     0.00   0.0  0
 8HD  CONST_20  C66  C65  N64  C63     0.00   0.0  0
 8HD  CONST_21  O67  C66  C65  N64     0.00   0.0  0
 8HD  CONST_22  C66  O67  C63  N64     0.00   0.0  0
 8HD  CONST_23  O67  C63  N64  C65     0.00   0.0  0
 8HD  CONST_24  C6   C7   C2   C39   180.00   0.0  0
 8HD  CONST_25  C4   C3   C2   C39   180.00   0.0  0
 8HD  CONST_26  S8   C5   C4   C3    180.00   0.0  0
 8HD  CONST_27  S8   C5   C6   C7    180.00   0.0  0
 8HD  CONST_28  C55  C56  C51  C21   180.00   0.0  0
 8HD  CONST_29  C53  C52  C51  C21   180.00   0.0  0
 8HD  CONST_30  C36  C37  C38  C32   180.00   0.0  0
 8HD  CONST_31  C34  C33  C38  C32   180.00   0.0  0
 8HD  CONST_32  C58  C55  C56  C51   180.00   0.0  0
 8HD  CONST_33  C58  C55  C54  C53   180.00   0.0  0
 8HD  CONST_34  C66  O67  C63  C62   180.00   0.0  0
 8HD  CONST_35  C65  N64  C63  C62   180.00   0.0  0
 8HD  CONST_36  C68  C65  N64  C63   180.00   0.0  0
 8HD  CONST_37  C68  C65  C66  O67   180.00   0.0  0
 8HD  CONST_38  H6   C6   C7   C2    180.00   0.0  0
 8HD  CONST_39  H5   C4   C3   C2    180.00   0.0  0
 8HD  CONST_40  H7   C7   C2   C3    180.00   0.0  0
 8HD  CONST_41  H4   C3   C4   C5    180.00   0.0  0
 8HD  CONST_42  H27  C35  C34  C33   180.00   0.0  0
 8HD  CONST_43  H29  C37  C38  C33   180.00   0.0  0
 8HD  CONST_44  H28  C36  C35  C34   180.00   0.0  0
 8HD  CONST_45  H25  C33  C34  C35   180.00   0.0  0
 8HD  CONST_46  H26  C34  C35  C36   180.00   0.0  0
 8HD  CONST_47  H31  C53  C52  C51   180.00   0.0  0
 8HD  CONST_48  H33  C56  C51  C52   180.00   0.0  0
 8HD  CONST_49  H32  C54  C53  C52   180.00   0.0  0
 8HD  CONST_50  H30  C52  C53  C54   180.00   0.0  0
 8HD  CONST_51  H41  C66  O67  C63   180.00   0.0  0
 8HD  CONST_52  C51  C21  N20  C19   180.00   0.0  0
 8HD  CONST_53  C62  N60  C58  C55   180.00   0.0  0
 8HD  CONST_55  H22  N20  C21  C51     0.00   0.0  0
 8HD  CONST_56  O22  C21  N20  C19     0.00   0.0  0
 8HD  CONST_57  C62  N60  C58  O59     0.00   0.0  0
 8HD  CONST_58  C61  N60  C58  O59   180.00   0.0  0
 8HD  Var_01    C7   C2   C39  O40  -170.94  30.0  2
 8HD  Var_02    O9   S8   C5   C4   -133.81  30.0  2
 8HD  Var_03    C37  C38  C32  C19   -84.97  30.0  1
 8HD  Var_04    C56  C51  C21  N20   148.15  30.0  2
 8HD  Var_05    N60  C58  C55  C54   -51.24  30.0  2
 8HD  Var_06    O67  C63  C62  N60   -52.77  30.0  2
 8HD  Var_07    H43  C68  C65  N64    61.18  30.0  2
 8HD  Var_08    C16  N11  S8   C5    -79.75  30.0  3
 8HD  Var_09    C63  C62  N60  C58    97.96  30.0  3
 8HD  Var_10    C17  C16  N11  S8     76.66  30.0  2
 8HD  Var_11    C13  C12  N11  S8    120.20  30.0  3
 8HD  Var_12    C14  C13  C12  N11   177.84  30.0  3
 8HD  Var_13    H11  C14  C13  C12    64.65  30.0  3
 8HD  Var_14    H14  C15  C13  C12    60.77  30.0  3
 8HD  Var_15    H34  C61  N60  C58   111.51  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
 8HD  chir_01  C17  C19  C16  O18  negativ
 8HD  chir_02  C19  N20  C32  C17  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
 8HD  plan-1  C62  0.020
 8HD  plan-1  C63  0.020
 8HD  plan-1  N64  0.020
 8HD  plan-1  C65  0.020
 8HD  plan-1  C66  0.020
 8HD  plan-1  O67  0.020
 8HD  plan-1  C68  0.020
 8HD  plan-1  H41  0.020
 8HD  plan-2  C2   0.020
 8HD  plan-2  C39  0.020
 8HD  plan-2  C3   0.020
 8HD  plan-2  C4   0.020
 8HD  plan-2  C5   0.020
 8HD  plan-2  C6   0.020
 8HD  plan-2  C7   0.020
 8HD  plan-2  S8   0.020
 8HD  plan-2  H4   0.020
 8HD  plan-2  H5   0.020
 8HD  plan-2  H6   0.020
 8HD  plan-2  H7   0.020
 8HD  plan-3  C32  0.020
 8HD  plan-3  C33  0.020
 8HD  plan-3  C34  0.020
 8HD  plan-3  C35  0.020
 8HD  plan-3  C36  0.020
 8HD  plan-3  C37  0.020
 8HD  plan-3  C38  0.020
 8HD  plan-3  H26  0.020
 8HD  plan-3  H27  0.020
 8HD  plan-3  H28  0.020
 8HD  plan-3  H29  0.020
 8HD  plan-3  H25  0.020
 8HD  plan-4  C21  0.020
 8HD  plan-4  C51  0.020
 8HD  plan-4  C52  0.020
 8HD  plan-4  C53  0.020
 8HD  plan-4  C54  0.020
 8HD  plan-4  C55  0.020
 8HD  plan-4  C56  0.020
 8HD  plan-4  C58  0.020
 8HD  plan-4  H30  0.020
 8HD  plan-4  H31  0.020
 8HD  plan-4  H32  0.020
 8HD  plan-4  H33  0.020
 8HD  plan-5  C19  0.020
 8HD  plan-5  N20  0.020
 8HD  plan-5  C21  0.020
 8HD  plan-5  O22  0.020
 8HD  plan-5  C51  0.020
 8HD  plan-5  H22  0.020
 8HD  plan-6  C55  0.020
 8HD  plan-6  C58  0.020
 8HD  plan-6  O59  0.020
 8HD  plan-6  N60  0.020
 8HD  plan-6  C61  0.020
 8HD  plan-6  C62  0.020

