# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 11:22:48 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: 2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)[S](=O)(=O)c3ccc(OC)cc3
#
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
 M86  M86  '2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate'  ligand  80  40  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M86
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
 M86  O10  O  OS    0  -0.650  -5.3888   0.5789   1.1197
 M86  S8   S  S     0   1.377  -3.9430   0.4907   1.2588
 M86  O9   O  OS    0  -0.654  -3.3035   0.9676   2.4762
 M86  C5   C  CR6   0  -0.216  -3.5111  -1.2143   1.0750
 M86  C6   C  CR16  0  -0.238  -2.4077  -1.7322   1.7509
 M86  C7   C  CR16  0  -0.331  -2.0441  -3.0486   1.5663
 M86  C4   C  CR16  0  -0.222  -4.2582  -2.0304   0.2380
 M86  C3   C  CR16  0  -0.373  -3.8954  -3.3541   0.0468
 M86  C2   C  CR6   0   0.405  -2.7804  -3.8718   0.7065
 M86  O1   O  O2    0  -0.459  -2.3524  -5.1323   0.5850
 M86  C1   C  CH3   0  -0.442  -3.0600  -6.0151  -0.2686
 M86  N11  N  N     0  -0.585  -3.2876   1.3247   0.0051
 M86  C12  C  CH2   0  -0.286  -3.9992   1.3591  -1.2755
 M86  C13  C  CH1   0  -0.217  -4.9934   2.5117  -1.4151
 M86  C14  C  CH3   0  -0.676  -4.3134   3.8606  -1.2132
 M86  C15  C  CH2   0  -0.417  -5.6727   2.4016  -2.7821
 M86  C18  C  CH3   0  -0.668  -6.8077   3.3950  -2.9947
 M86  C16  C  CH2   0  -0.352  -1.8985   1.7601   0.0715
 M86  C17  C  CH1   0   0.031  -0.8660   0.7134  -0.3522
 M86  O18  O  OH1   0  -0.655  -0.8935   0.4396  -1.7342
 M86  C19  C  CH1   0  -0.100   0.5389   1.0880   0.1401
 M86  C32  C  CH2   0  -0.562   1.0605   2.4120  -0.4412
 M86  C38  C  CR6   0   0.155   2.3909   2.7801   0.1505
 M86  C37  C  CR16  0  -0.301   2.4548   3.4847   1.3505
 M86  C36  C  CR16  0  -0.242   3.6763   3.7867   1.9358
 M86  C35  C  CR16  0  -0.275   4.8579   3.3841   1.3263
 M86  C34  C  CR16  0  -0.238   4.8052   2.6825   0.1298
 M86  C33  C  CR16  0  -0.308   3.5812   2.3816  -0.4520
 M86  N20  N  NH1   0  -0.655   1.4547   0.0131  -0.1494
 M86  C21  C  C     0   0.760   2.2624  -0.5444   0.7730
 M86  O22  O  O     0  -0.514   2.2222  -0.3396   1.9681
 M86  O23  O  O2    0  -0.477   3.1163  -1.3873   0.1844
 M86  C22  C  CH2   0  -0.181   4.0256  -2.1095   1.0050
 M86  C23  C  CH2   0  -0.334   5.1079  -2.6665   0.1006
 M86  N24  N  NR5   0  -0.488   5.8932  -1.6568  -0.5547
 M86  C25  C  CH2   0  -0.286   6.7135  -0.7221   0.1881
 M86  C28  C  CR5   0   0.683   5.6017  -1.1626  -1.7949
 M86  O29  O  O     0  -0.523   4.8400  -1.6534  -2.6109
 M86  N27  N  NR15  0  -0.665   6.3359  -0.0172  -1.9629
 M86  C26  C  CH2   0  -0.303   7.3593   0.0756  -0.9409
 M86  H1   H  HCR6  0   0.290  -1.8304  -1.1143   2.4256
 M86  H2   H  HCR6  0   0.279  -1.1885  -3.4543   2.0906
 M86  H3   H  HCR6  0   0.284  -5.1387  -1.6571  -0.2672
 M86  H4   H  HCR6  0   0.295  -4.4967  -3.9646  -0.6117
 M86  H5   H  HCH3  0   0.266  -2.5412  -6.9687  -0.2214
 M86  H6   H  HCH3  0   0.236  -4.0920  -6.1566   0.0607
 M86  H7   H  HCH3  0   0.236  -3.0604  -5.6636  -1.3030
 M86  H8   H  HCH2  0   0.253  -3.2454   1.4328  -2.0601
 M86  H9   H  HCH2  0   0.254  -4.5059   0.4076  -1.4543
 M86  H10  H  HCH1  0   0.227  -5.7617   2.3929  -0.6455
 M86  H11  H  HCH3  0   0.240  -5.0275   4.6816  -1.2714
 M86  H12  H  HCH3  0   0.235  -3.8371   3.9232  -0.2342
 M86  H13  H  HCH3  0   0.212  -3.5473   4.0344  -1.9741
 M86  H14  H  HCH2  0   0.212  -4.9226   2.5259  -3.5709
 M86  H15  H  HCH2  0   0.222  -6.0676   1.3872  -2.8987
 M86  H16  H  HCH3  0   0.230  -7.3075   3.2174  -3.9474
 M86  H17  H  HCH3  0   0.218  -7.5576   3.3078  -2.2064
 M86  H18  H  HCH3  0   0.222  -6.4543   4.4265  -3.0021
 M86  H19  H  HCH2  0   0.270  -1.8223   2.6486  -0.5604
 M86  H20  H  HCH2  0   0.278  -1.6782   2.1018   1.0831
 M86  H21  H  HCH1  0   0.254  -1.1138  -0.2361   0.1268
 M86  H22  H  HOH1  0   0.450  -0.7436   1.2555  -2.2240
 M86  H23  H  HCH1  0   0.271   0.4850   1.1857   1.2261
 M86  H24  H  HCH2  0   0.253   1.1528   2.3300  -1.5280
 M86  H25  H  HCH2  0   0.270   0.3355   3.2063  -0.2458
 M86  H26  H  HCR6  0   0.245   1.5366   3.8018   1.8325
 M86  H27  H  HCR6  0   0.252   3.7058   4.3392   2.8665
 M86  H28  H  HCR6  0   0.252   5.8129   3.6172   1.7792
 M86  H29  H  HCR6  0   0.256   5.7189   2.3705  -0.3586
 M86  H30  H  HCR6  0   0.242   3.5568   1.8331  -1.3865
 M86  H31  H  HNH1  0   0.393   1.6156  -0.2164  -1.1183
 M86  H32  H  HCH2  0   0.235   4.4556  -1.4623   1.7720
 M86  H33  H  HCH2  0   0.245   3.5146  -2.9329   1.5106
 M86  H34  H  HCH2  0   0.260   5.7662  -3.2876   0.7127
 M86  H35  H  HCH2  0   0.262   4.6710  -3.3162  -0.6578
 M86  H36  H  HCH2  0   0.235   6.1064  -0.0720   0.8293
 M86  H37  H  HCH2  0   0.258   7.4432  -1.2358   0.8134
 M86  H38  H  HNR5  0   0.393   6.5433   0.2723  -2.9056
 M86  H39  H  HCH2  0   0.249   7.5660   1.1057  -0.6561
 M86  H40  H  HCH2  0   0.251   8.2980  -0.3868  -1.2615

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
 M86  C1   O1   single    1.417  0.020  1.417
 M86  O1   C2   single    1.337  0.020  1.337
 M86  C2   C7   aromatic  1.400  0.020  1.400
 M86  C2   C3   aromatic  1.395  0.020  1.395
 M86  C7   C6   aromatic  1.378  0.020  1.378
 M86  C15  C18  single    1.523  0.020  1.523
 M86  C15  C13  single    1.530  0.020  1.530
 M86  C3   C4   aromatic  1.386  0.020  1.386
 M86  O18  C17  single    1.409  0.020  1.409
 M86  C6   C5   aromatic  1.394  0.020  1.394
 M86  C13  C12  single    1.529  0.020  1.529
 M86  C13  C14  single    1.524  0.020  1.524
 M86  C16  C17  single    1.530  0.020  1.530
 M86  C16  N11  single    1.457  0.020  1.457
 M86  C12  N11  single    1.465  0.020  1.465
 M86  C4   C5   aromatic  1.387  0.020  1.387
 M86  C5   S8   single    1.768  0.020  1.768
 M86  C17  C19  single    1.535  0.020  1.535
 M86  N11  S8   single    1.642  0.020  1.642
 M86  S8   O10  double    1.455  0.020  1.455
 M86  S8   O9   double    1.455  0.020  1.455
 M86  C19  C32  single    1.537  0.020  1.537
 M86  C19  N20  single    1.441  0.020  1.441
 M86  C32  C38  single    1.502  0.020  1.502
 M86  N20  C21  single    1.347  0.020  1.347
 M86  C21  O23  single    1.336  0.020  1.336
 M86  C21  O22  double    1.213  0.020  1.213
 M86  C38  C33  aromatic  1.392  0.020  1.392
 M86  C38  C37  aromatic  1.393  0.020  1.393
 M86  O23  C22  single    1.422  0.020  1.422
 M86  C33  C34  aromatic  1.388  0.020  1.388
 M86  C37  C36  aromatic  1.388  0.020  1.388
 M86  O29  C28  double    1.219  0.020  1.219
 M86  C22  C23  single    1.516  0.020  1.516
 M86  C34  C35  aromatic  1.388  0.020  1.388
 M86  C23  N24  single    1.437  0.020  1.437
 M86  C28  N24  single    1.366  0.020  1.366
 M86  C28  N27  single    1.371  0.020  1.371
 M86  C36  C35  aromatic  1.389  0.020  1.389
 M86  N24  C25  single    1.449  0.020  1.449
 M86  N27  C26  single    1.449  0.020  1.449
 M86  C25  C26  single    1.526  0.020  1.526
 M86  C6   H1   single    0.930  0.020  1.080
 M86  C7   H2   single    0.930  0.020  1.080
 M86  C4   H3   single    0.930  0.020  1.080
 M86  C3   H4   single    0.930  0.020  1.080
 M86  C1   H5   single    0.970  0.020  1.090
 M86  C1   H6   single    0.970  0.020  1.090
 M86  C1   H7   single    0.970  0.020  1.090
 M86  C12  H8   single    0.970  0.020  1.090
 M86  C12  H9   single    0.970  0.020  1.090
 M86  C13  H10  single    0.970  0.020  1.090
 M86  C14  H11  single    0.970  0.020  1.090
 M86  C14  H12  single    0.970  0.020  1.090
 M86  C14  H13  single    0.970  0.020  1.090
 M86  C15  H14  single    0.970  0.020  1.090
 M86  C15  H15  single    0.970  0.020  1.090
 M86  C18  H16  single    0.970  0.020  1.090
 M86  C18  H17  single    0.970  0.020  1.090
 M86  C18  H18  single    0.970  0.020  1.090
 M86  C16  H19  single    0.970  0.020  1.090
 M86  C16  H20  single    0.970  0.020  1.090
 M86  C17  H21  single    0.970  0.020  1.090
 M86  O18  H22  single    0.850  0.020  0.980
 M86  C19  H23  single    0.970  0.020  1.090
 M86  C32  H24  single    0.970  0.020  1.090
 M86  C32  H25  single    0.970  0.020  1.090
 M86  C37  H26  single    0.930  0.020  1.080
 M86  C36  H27  single    0.930  0.020  1.080
 M86  C35  H28  single    0.930  0.020  1.080
 M86  C34  H29  single    0.930  0.020  1.080
 M86  C33  H30  single    0.930  0.020  1.080
 M86  N20  H31  single    0.860  0.020  1.020
 M86  C22  H32  single    0.970  0.020  1.090
 M86  C22  H33  single    0.970  0.020  1.090
 M86  C23  H34  single    0.970  0.020  1.090
 M86  C23  H35  single    0.970  0.020  1.090
 M86  C25  H36  single    0.970  0.020  1.090
 M86  C25  H37  single    0.970  0.020  1.090
 M86  N27  H38  single    0.890  0.020  1.040
 M86  C26  H39  single    0.970  0.020  1.090
 M86  C26  H40  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
 M86  N11  S8   C5   108.23  3.000
 M86  N11  S8   O9   107.27  3.000
 M86  C5   S8   O9   107.19  3.000
 M86  O9   S8   O10  119.78  3.000
 M86  N11  S8   O10  107.03  3.000
 M86  C5   S8   O10  106.92  3.000
 M86  C4   C5   C6   120.02  3.000
 M86  C4   C5   S8   119.89  3.000
 M86  C6   C5   S8   120.08  3.000
 M86  H1   C6   C7   119.23  3.000
 M86  H1   C6   C5   120.84  3.000
 M86  C7   C6   C5   119.92  3.000
 M86  H2   C7   C2   119.54  3.000
 M86  H2   C7   C6   120.11  3.000
 M86  C2   C7   C6   120.35  3.000
 M86  H3   C4   C3   118.58  3.000
 M86  H3   C4   C5   121.14  3.000
 M86  C3   C4   C5   120.28  3.000
 M86  H4   C3   C2   121.54  3.000
 M86  H4   C3   C4   118.56  3.000
 M86  C2   C3   C4   119.90  3.000
 M86  O1   C2   C3   124.25  3.000
 M86  C3   C2   C7   119.51  3.000
 M86  O1   C2   C7   116.23  3.000
 M86  C1   O1   C2   118.83  3.000
 M86  H7   C1   H6   109.07  3.000
 M86  H7   C1   H5   108.88  3.000
 M86  H6   C1   H5   108.92  3.000
 M86  H7   C1   O1   111.72  3.000
 M86  H6   C1   O1   111.76  3.000
 M86  H5   C1   O1   106.38  3.000
 M86  C16  N11  C12  119.72  3.000
 M86  C12  N11  S8   119.03  3.000
 M86  C16  N11  S8   119.83  3.000
 M86  H9   C12  H8   105.16  3.000
 M86  H9   C12  C13  109.88  3.000
 M86  H8   C12  C13  109.45  3.000
 M86  H9   C12  N11  110.35  3.000
 M86  H8   C12  N11  107.14  3.000
 M86  C13  C12  N11  114.42  3.000
 M86  H10  C13  C15  107.99  3.000
 M86  H10  C13  C14  108.44  3.000
 M86  C15  C13  C14  112.34  3.000
 M86  H10  C13  C12  108.10  3.000
 M86  C14  C13  C12  111.41  3.000
 M86  C15  C13  C12  108.42  3.000
 M86  H13  C14  H12  108.03  3.000
 M86  H13  C14  H11  107.59  3.000
 M86  H12  C14  H11  106.91  3.000
 M86  H13  C14  C13  111.16  3.000
 M86  H12  C14  C13  111.38  3.000
 M86  H11  C14  C13  111.55  3.000
 M86  H15  C15  H14  105.98  3.000
 M86  H15  C15  C18  108.70  3.000
 M86  H14  C15  C18  109.62  3.000
 M86  H15  C15  C13  108.78  3.000
 M86  H14  C15  C13  109.33  3.000
 M86  C18  C15  C13  114.11  3.000
 M86  H18  C18  H17  107.65  3.000
 M86  H18  C18  H16  107.26  3.000
 M86  H17  C18  H16  107.65  3.000
 M86  H18  C18  C15  112.11  3.000
 M86  H17  C18  C15  111.03  3.000
 M86  H16  C18  C15  110.93  3.000
 M86  H20  C16  H19  105.51  3.000
 M86  H20  C16  C17  109.57  3.000
 M86  H19  C16  C17  110.42  3.000
 M86  H20  C16  N11  109.18  3.000
 M86  H19  C16  N11  106.44  3.000
 M86  C17  C16  N11  115.23  3.000
 M86  H21  C17  C19  106.22  3.000
 M86  H21  C17  O18  104.88  3.000
 M86  C19  C17  O18  112.32  3.000
 M86  H21  C17  C16  108.68  3.000
 M86  C19  C17  C16  111.21  3.000
 M86  O18  C17  C16  113.03  3.000
 M86  H22  O18  C17  109.34  3.000
 M86  H23  C19  N20  107.33  3.000
 M86  H23  C19  C32  108.41  3.000
 M86  N20  C19  C32  110.53  3.000
 M86  H23  C19  C17  107.20  3.000
 M86  N20  C19  C17  109.58  3.000
 M86  C32  C19  C17  113.55  3.000
 M86  H25  C32  H24  106.74  3.000
 M86  H25  C32  C38  109.82  3.000
 M86  H24  C32  C38  109.58  3.000
 M86  H25  C32  C19  109.47  3.000
 M86  H24  C32  C19  109.87  3.000
 M86  C38  C32  C19  111.26  3.000
 M86  C33  C38  C37  118.58  3.000
 M86  C37  C38  C32  120.27  3.000
 M86  C33  C38  C32  121.11  3.000
 M86  H26  C37  C36  119.61  3.000
 M86  H26  C37  C38  119.47  3.000
 M86  C36  C37  C38  120.92  3.000
 M86  H27  C36  C35  120.12  3.000
 M86  H27  C36  C37  119.85  3.000
 M86  C35  C36  C37  120.03  3.000
 M86  H28  C35  C34  120.20  3.000
 M86  H28  C35  C36  120.29  3.000
 M86  C34  C35  C36  119.50  3.000
 M86  H29  C34  C33  119.53  3.000
 M86  H29  C34  C35  120.19  3.000
 M86  C33  C34  C35  120.28  3.000
 M86  H30  C33  C34  119.40  3.000
 M86  H30  C33  C38  119.92  3.000
 M86  C34  C33  C38  120.68  3.000
 M86  H31  N20  C21  117.91  3.000
 M86  H31  N20  C19  117.64  3.000
 M86  C21  N20  C19  123.51  3.000
 M86  O23  C21  O22  124.16  3.000
 M86  O22  C21  N20  125.80  3.000
 M86  O23  C21  N20  110.04  3.000
 M86  C22  O23  C21  118.35  3.000
 M86  H33  C22  H32  107.79  3.000
 M86  H33  C22  C23  109.44  3.000
 M86  H32  C22  C23  110.83  3.000
 M86  H33  C22  O23  110.53  3.000
 M86  H32  C22  O23  110.87  3.000
 M86  C23  C22  O23  107.39  3.000
 M86  H35  C23  H34  107.01  3.000
 M86  H35  C23  N24  108.70  3.000
 M86  H34  C23  N24  109.00  3.000
 M86  H35  C23  C22  110.35  3.000
 M86  H34  C23  C22  107.74  3.000
 M86  N24  C23  C22  113.82  3.000
 M86  C28  N24  C25  110.66  3.000
 M86  C25  N24  C23  121.93  3.000
 M86  C28  N24  C23  123.46  3.000
 M86  H37  C25  H36  108.34  3.000
 M86  H37  C25  C26  112.81  3.000
 M86  H36  C25  C26  110.92  3.000
 M86  H37  C25  N24  111.67  3.000
 M86  H36  C25  N24  111.65  3.000
 M86  C26  C25  N24  101.39  3.000
 M86  N27  C28  O29  126.07  3.000
 M86  N27  C28  N24  107.41  3.000
 M86  O29  C28  N24  126.51  3.000
 M86  H38  N27  C26  119.73  3.000
 M86  H38  N27  C28  117.71  3.000
 M86  C26  N27  C28  110.20  3.000
 M86  H40  C26  H39  108.28  3.000
 M86  H40  C26  N27  111.84  3.000
 M86  H39  C26  N27  112.29  3.000
 M86  H40  C26  C25  111.03  3.000
 M86  H39  C26  C25  112.43  3.000
 M86  N27  C26  C25  100.92  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
 M86  CONST_01  C2   C7   C6   C5      0.00   0.0  0
 M86  CONST_02  C2   C3   C4   C5      0.00   0.0  0
 M86  CONST_03  C3   C2   C7   C6      0.00   0.0  0
 M86  CONST_04  C3   C4   C5   C6      0.00   0.0  0
 M86  CONST_05  C4   C3   C2   C7      0.00   0.0  0
 M86  CONST_06  C4   C5   C6   C7      0.00   0.0  0
 M86  CONST_07  C35  C34  C33  C38     0.00   0.0  0
 M86  CONST_08  C35  C36  C37  C38     0.00   0.0  0
 M86  CONST_09  C34  C33  C38  C37     0.00   0.0  0
 M86  CONST_10  C34  C35  C36  C37     0.00   0.0  0
 M86  CONST_11  C33  C38  C37  C36     0.00   0.0  0
 M86  CONST_12  C33  C34  C35  C36     0.00   0.0  0
 M86  CONST_13  C26  N27  C28  N24     0.00   0.0  0
 M86  CONST_15  N27  C28  N24  C25     0.00   0.0  0
 M86  CONST_18  C7   C6   C5   S8    180.00   0.0  0
 M86  CONST_19  C3   C4   C5   S8    180.00   0.0  0
 M86  CONST_20  O1   C2   C7   C6    180.00   0.0  0
 M86  CONST_21  O1   C2   C3   C4    180.00   0.0  0
 M86  CONST_22  C34  C33  C38  C32   180.00   0.0  0
 M86  CONST_23  C36  C37  C38  C32   180.00   0.0  0
 M86  CONST_24  N27  C28  N24  C23   180.00   0.0  0
 M86  CONST_25  C26  C25  N24  C23   180.00   0.0  0
 M86  CONST_26  O29  C28  N24  C25   180.00   0.0  0
 M86  CONST_27  C26  N27  C28  O29   180.00   0.0  0
 M86  CONST_28  H2   C7   C6   C5    180.00   0.0  0
 M86  CONST_29  H4   C3   C4   C5    180.00   0.0  0
 M86  CONST_30  H3   C4   C5   C6    180.00   0.0  0
 M86  CONST_31  H1   C6   C5   C4    180.00   0.0  0
 M86  CONST_32  H29  C34  C33  C38   180.00   0.0  0
 M86  CONST_33  H27  C36  C37  C38   180.00   0.0  0
 M86  CONST_34  H30  C33  C38  C37   180.00   0.0  0
 M86  CONST_35  H28  C35  C36  C37   180.00   0.0  0
 M86  CONST_36  H26  C37  C36  C35   180.00   0.0  0
 M86  Var_01    H39  C26  C25  N24   149.03  30.0  1
 M86  Var_02    H36  C25  N24  C28    94.48  30.0  1
 M86  Var_03    C6   C5   S8   O10  -148.99  30.0  2
 M86  Var_04    C33  C38  C32  C19    91.42  30.0  2
 M86  Var_05    C28  N24  C23  C22   -92.52  30.0  3
 M86  Var_06    C16  N11  S8   C5    -83.34  30.0  3
 M86  Var_07    N24  C23  C22  O23    63.38  30.0  3
 M86  Var_08    H5   C1   O1   C2    179.60  30.0  3
 M86  Var_09    C17  C16  N11  S8     84.24  30.0  2
 M86  Var_10    C13  C12  N11  S8     89.46  30.0  1
 M86  Var_11    O23  C21  N20  C19  -171.92  30.0  2
 M86  Var_12    C23  C22  O23  C21  -164.28  30.0  3
 M86  Var_13    H16  C18  C15  C13  -175.28  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
 M86  chir_01  C13  C15  C12  C14  negativ
 M86  chir_02  C17  O18  C16  C19  positiv
 M86  chir_03  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
 M86  plan-1  S8   0.020
 M86  plan-1  C5   0.020
 M86  plan-1  C6   0.020
 M86  plan-1  C7   0.020
 M86  plan-1  C4   0.020
 M86  plan-1  C3   0.020
 M86  plan-1  C2   0.020
 M86  plan-1  O1   0.020
 M86  plan-1  H1   0.020
 M86  plan-1  H2   0.020
 M86  plan-1  H3   0.020
 M86  plan-1  H4   0.020
 M86  plan-2  C32  0.020
 M86  plan-2  C38  0.020
 M86  plan-2  C37  0.020
 M86  plan-2  C36  0.020
 M86  plan-2  C35  0.020
 M86  plan-2  C34  0.020
 M86  plan-2  C33  0.020
 M86  plan-2  H26  0.020
 M86  plan-2  H27  0.020
 M86  plan-2  H28  0.020
 M86  plan-2  H29  0.020
 M86  plan-2  H30  0.020
 M86  plan-3  C23  0.020
 M86  plan-3  N24  0.020
 M86  plan-3  C25  0.020
 M86  plan-3  C28  0.020
 M86  plan-3  O29  0.020
 M86  plan-3  N27  0.020
 M86  plan-3  C26  0.020
 M86  plan-3  H38  0.020
 M86  plan-4  N20  0.020
 M86  plan-4  C21  0.020
 M86  plan-4  O22  0.020
 M86  plan-4  O23  0.020

