# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 19:42:09 2020
#   Inital geometry file: a 258 line input string
#   Ligand name: (3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'-yl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)O[C@H]1CC(C)(C)[C](=[C@@]=[CH]C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1
#
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
 A86  A86  '(3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'-yl acetate'  ligand  106  48  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_A86
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
 A86  C    C  CH3   0  -0.764   -1.9254   0.9882   1.4406
 A86  O    O  O     0  -0.412    9.8762  -0.2251   1.5332
 A86  C1   C  C     0   0.125   -1.9973  -0.0475   0.3588
 A86  C10  C  C1    0  -0.215    7.6789  -1.1142   0.1236
 A86  C11  C  C     0  -0.053    8.9300  -1.4897  -0.2292
 A86  C12  C  CH3   0  -0.758    9.2291  -2.4562  -1.3371
 A86  C13  C  C     0   0.369   10.0567  -0.8752   0.5199
 A86  C14  C  CH2   0  -0.668   11.4600  -1.1293   0.0123
 A86  C15  C  CT    0   0.320   12.4616  -0.0155   0.2563
 A86  C16  C  CT    0  -0.143   12.2342   1.3015  -0.5344
 A86  C17  C  CH2   0  -0.438   13.5691   1.8745  -1.0388
 A86  C18  C  CH1   0   0.069   14.6484   1.9116   0.0200
 A86  C19  C  CH2   0  -0.505   15.0104   0.4851   0.3958
 A86  C2   C  C1    0  -0.309   -0.9042  -0.6538  -0.1768
 A86  C20  C  CT    0   0.225   13.8224  -0.3914   0.7087
 A86  C21  C  CH3   0  -0.714   14.2321  -1.8237   0.9623
 A86  C22  C  CH3   0  -0.643   11.5377   2.3499   0.3429
 A86  C23  C  CH3   0  -0.667   11.3607   1.0751  -1.7741
 A86  C24  C  C1    0  -0.293   -3.2999  -0.4271  -0.1392
 A86  C25  C  C1    0  -0.254   -4.4794   0.0766   0.2868
 A86  C26  C  C1    0  -0.311   -5.7467  -0.3548  -0.2361
 A86  C27  C  C     0   0.116   -6.9701   0.0939   0.1304
 A86  C28  C  CH3   0  -0.742   -7.2188   1.1567   1.1543
 A86  C29  C  C1    0  -0.522   -8.1436  -0.4997  -0.5006
 A86  C3   C  C1    0  -0.245    0.4647  -0.4318   0.1788
 A86  C30  C  CSP   0   0.274   -9.3794  -0.1660  -0.2115
 A86  C31  C  C     0   0.037  -10.6034   0.1571   0.0905
 A86  C32  C  CT    0  -0.164  -11.3517  -0.5663   1.2133
 A86  C33  C  CH2   0  -0.429  -12.7375  -0.9834   0.6925
 A86  C34  C  CH1   0   0.054  -13.4881   0.1607   0.0388
 A86  C35  C  CH2   0  -0.488  -12.6986   0.7141  -1.1346
 A86  C36  C  CT    0   0.148  -11.3255   1.2467  -0.7001
 A86  C37  C  CH3   0  -0.677  -10.5436   1.6862  -1.9327
 A86  C39  C  CH3   0  -0.775  -16.9758  -0.3029  -1.1163
 A86  C4   C  C1    0  -0.259    1.4965  -1.0808  -0.4133
 A86  C40  C  CH3   0  -0.651  -10.6081  -1.8318   1.6381
 A86  C41  C  CH3   0  -0.634  -11.4834   0.3318   2.4522
 A86  C5   C  C1    0  -0.290    2.8616  -0.8563  -0.0455
 A86  C6   C  C     0   0.112    3.9638  -1.4460  -0.5814
 A86  C7   C  CH3   0  -0.762    3.9162  -2.4584  -1.6860
 A86  C8   C  C1    0  -0.269    5.2517  -1.0708  -0.0506
 A86  C9   C  C1    0  -0.260    6.4467  -1.5460  -0.4711
 A86  O1   O  O2    0  -0.500   12.8710   0.1600   1.6072
 A86  O2   O  OH1   0  -0.678   15.7633   2.6025  -0.5117
 A86  O3   O  OH1   0  -0.660  -11.4775   2.3448   0.1857
 A86  O4   O  O2    0  -0.469  -14.7393  -0.3811  -0.4213
 A86  O5   O  O     0  -0.458  -15.7650   1.6049  -0.3138
 A86  H1   H  HCH3  0   0.249   -2.3765   1.9265   1.1118
 A86  H2   H  HCH3  0   0.249   -2.4780   0.6647   2.3249
 A86  H3   H  HCH3  0   0.259   -0.9083   1.2067   1.7534
 A86  H4   H  H     0   0.255    7.5831  -0.3978   0.9338
 A86  H5   H  HCH3  0   0.248    9.6177  -1.9488  -2.2239
 A86  H6   H  HCH3  0   0.253    9.9761  -3.1938  -1.0402
 A86  H7   H  HCH3  0   0.260    8.3446  -3.0081  -1.6479
 A86  H8   H  HCH2  0   0.307   11.7771  -2.0541   0.5035
 A86  H9   H  HCH2  0   0.274   11.4609  -1.3739  -1.0485
 A86  H10  H  HCH2  0   0.228   13.9286   1.2709  -1.8809
 A86  H11  H  HCH2  0   0.235   13.3884   2.8820  -1.4263
 A86  H12  H  HCH1  0   0.205   14.2755   2.4394   0.9074
 A86  H13  H  HCH2  0   0.235   15.5498   0.0304  -0.4417
 A86  H14  H  HCH2  0   0.244   15.6929   0.4684   1.2532
 A86  H15  H  H     0   0.244   -1.0730  -1.3903  -0.9586
 A86  H16  H  HCH3  0   0.243   14.4972  -2.3159   0.0256
 A86  H17  H  HCH3  0   0.245   15.1129  -1.8490   1.6067
 A86  H18  H  HCH3  0   0.245   13.4592  -2.4125   1.4513
 A86  H19  H  HCH3  0   0.232   12.1033   2.5938   1.2412
 A86  H20  H  HCH3  0   0.221   11.4191   3.2722  -0.2296
 A86  H21  H  HCH3  0   0.238   10.5470   2.0264   0.6553
 A86  H22  H  HCH3  0   0.229   10.3434   0.7676  -1.5243
 A86  H23  H  HCH3  0   0.242   11.2792   2.0092  -2.3326
 A86  H24  H  HCH3  0   0.235   11.7855   0.3298  -2.4485
 A86  H25  H  H     0   0.241   -3.3139  -1.1855  -0.9177
 A86  H26  H  H     0   0.254   -4.4803   0.8324   1.0626
 A86  H27  H  H     0   0.241   -5.7064  -1.1292  -0.9978
 A86  H28  H  HCH3  0   0.248   -7.8005   0.7597   1.9895
 A86  H29  H  HCH3  0   0.252   -6.3059   1.5860   1.5588
 A86  H30  H  HCH3  0   0.248   -7.8089   1.9697   0.7265
 A86  H31  H  H     0   0.261   -7.9745  -1.2733  -1.2462
 A86  H32  H  H     0   0.255    0.6918   0.2871   0.9598
 A86  H33  H  HCH2  0   0.239  -12.6128  -1.7871  -0.0411
 A86  H34  H  HCH2  0   0.247  -13.3198  -1.3905   1.5245
 A86  H35  H  HCH1  0   0.243  -13.6864   0.9503   0.7663
 A86  H36  H  HCH2  0   0.243  -12.5532  -0.0785  -1.8749
 A86  H37  H  HCH2  0   0.254  -13.2497   1.5185  -1.6330
 A86  H38  H  HCH3  0   0.234  -11.0890   2.4783  -2.4519
 A86  H39  H  HCH3  0   0.241   -9.5620   2.0749  -1.6603
 A86  H40  H  HCH3  0   0.230  -10.4022   0.8673  -2.6379
 A86  H41  H  HCH3  0   0.278  -16.9601  -0.2292  -2.2058
 A86  H42  H  HCH3  0   0.262  -16.9754  -1.3582  -0.8542
 A86  H43  H  HCH3  0   0.265  -17.8944   0.1620  -0.7668
 A86  H44  H  H     0   0.254    1.2752  -1.7989  -1.1964
 A86  H45  H  HCH3  0   0.233   -9.6220  -1.5998   2.0432
 A86  H46  H  HCH3  0   0.231  -11.1744  -2.3478   2.4163
 A86  H47  H  HCH3  0   0.229  -10.4741  -2.5237   0.8048
 A86  H48  H  HCH3  0   0.241  -12.0776   1.2238   2.2758
 A86  H49  H  HCH3  0   0.222  -11.9536  -0.2312   3.2614
 A86  H50  H  HCH3  0   0.229  -10.4988   0.6532   2.7955
 A86  H51  H  H     0   0.249    3.0196  -0.1330   0.7509
 A86  H52  H  HCH3  0   0.249    4.4785  -2.1129  -2.5560
 A86  H53  H  HCH3  0   0.249    4.3685  -3.4010  -1.3713
 A86  H54  H  HCH3  0   0.259    2.9046  -2.6749  -2.0181
 A86  H55  H  H     0   0.251    5.2454  -0.3415   0.7552
 A86  H56  H  H     0   0.259    6.4808  -2.2673  -1.2780
 A86  H57  H  HOH1  0   0.447   16.4342   2.6633   0.1755
 A86  H58  H  HOH1  0   0.447  -11.9802   3.0286  -0.2717
 A86  C38  C  C     0   0.564  -15.7843   0.4257  -0.5678

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
 A86  C39  C38  single  1.500  0.020  1.500
 A86  C38  O5   double  1.206  0.020  1.206
 A86  C38  O4   single  1.328  0.020  1.328
 A86  C37  C36  single  1.524  0.020  1.524
 A86  C35  C36  single  1.535  0.020  1.535
 A86  C35  C34  single  1.519  0.020  1.519
 A86  O4   C34  single  1.439  0.020  1.439
 A86  C36  O3   single  1.419  0.020  1.419
 A86  C36  C31  single  1.528  0.020  1.528
 A86  C34  C33  single  1.516  0.020  1.516
 A86  C31  C30  double  1.301  0.020  1.301
 A86  C31  C32  single  1.531  0.020  1.531
 A86  C33  C32  single  1.538  0.020  1.538
 A86  C28  C27  single  1.497  0.020  1.497
 A86  C30  C29  double  1.312  0.020  1.312
 A86  C27  C29  single  1.459  0.020  1.459
 A86  C27  C26  double  1.354  0.020  1.354
 A86  C32  C40  single  1.528  0.020  1.528
 A86  C32  C41  single  1.536  0.020  1.536
 A86  C25  C26  single  1.437  0.020  1.437
 A86  C25  C24  double  1.351  0.020  1.351
 A86  C    C1   single  1.499  0.020  1.499
 A86  C24  C1   single  1.445  0.020  1.445
 A86  C1   C2   double  1.360  0.020  1.360
 A86  C2   C3   single  1.432  0.020  1.432
 A86  C3   C4   double  1.355  0.020  1.355
 A86  C4   C5   single  1.431  0.020  1.431
 A86  C5   C6   double  1.360  0.020  1.360
 A86  O1   C20  single  1.420  0.020  1.420
 A86  O1   C15  single  1.422  0.020  1.422
 A86  C6   C8   single  1.443  0.020  1.443
 A86  C6   C7   single  1.499  0.020  1.499
 A86  C8   C9   double  1.353  0.020  1.353
 A86  C14  C15  single  1.518  0.020  1.518
 A86  C14  C13  single  1.514  0.020  1.514
 A86  C21  C20  single  1.511  0.020  1.511
 A86  C10  C9   single  1.435  0.020  1.435
 A86  C10  C11  double  1.353  0.020  1.353
 A86  C20  C15  single  1.482  0.020  1.482
 A86  C20  C19  single  1.509  0.020  1.509
 A86  C22  C16  single  1.534  0.020  1.534
 A86  C15  C16  single  1.553  0.020  1.553
 A86  C13  C11  single  1.486  0.020  1.486
 A86  C13  O    double  1.217  0.020  1.217
 A86  C11  C12  single  1.500  0.020  1.500
 A86  C19  C18  single  1.519  0.020  1.519
 A86  C16  C23  single  1.533  0.020  1.533
 A86  C16  C17  single  1.538  0.020  1.538
 A86  C18  C17  single  1.512  0.020  1.512
 A86  C18  O2   single  1.415  0.020  1.415
 A86  C    H1   single  0.970  0.020  1.090
 A86  C    H2   single  0.970  0.020  1.090
 A86  C    H3   single  0.970  0.020  1.090
 A86  C10  H4   single  0.930  0.020  1.080
 A86  C12  H5   single  0.970  0.020  1.090
 A86  C12  H6   single  0.970  0.020  1.090
 A86  C12  H7   single  0.970  0.020  1.090
 A86  C14  H8   single  0.970  0.020  1.090
 A86  C14  H9   single  0.970  0.020  1.090
 A86  C17  H10  single  0.970  0.020  1.090
 A86  C17  H11  single  0.970  0.020  1.090
 A86  C18  H12  single  0.970  0.020  1.090
 A86  C19  H13  single  0.970  0.020  1.090
 A86  C19  H14  single  0.970  0.020  1.090
 A86  C2   H15  single  0.930  0.020  1.080
 A86  C21  H16  single  0.970  0.020  1.090
 A86  C21  H17  single  0.970  0.020  1.090
 A86  C21  H18  single  0.970  0.020  1.090
 A86  C22  H19  single  0.970  0.020  1.090
 A86  C22  H20  single  0.970  0.020  1.090
 A86  C22  H21  single  0.970  0.020  1.090
 A86  C23  H22  single  0.970  0.020  1.090
 A86  C23  H23  single  0.970  0.020  1.090
 A86  C23  H24  single  0.970  0.020  1.090
 A86  C24  H25  single  0.930  0.020  1.080
 A86  C25  H26  single  0.930  0.020  1.080
 A86  C26  H27  single  0.930  0.020  1.080
 A86  C28  H28  single  0.970  0.020  1.090
 A86  C28  H29  single  0.970  0.020  1.090
 A86  C28  H30  single  0.970  0.020  1.090
 A86  C29  H31  single  0.930  0.020  1.080
 A86  C3   H32  single  0.930  0.020  1.080
 A86  C33  H33  single  0.970  0.020  1.090
 A86  C33  H34  single  0.970  0.020  1.090
 A86  C34  H35  single  0.970  0.020  1.090
 A86  C35  H36  single  0.970  0.020  1.090
 A86  C35  H37  single  0.970  0.020  1.090
 A86  C37  H38  single  0.970  0.020  1.090
 A86  C37  H39  single  0.970  0.020  1.090
 A86  C37  H40  single  0.970  0.020  1.090
 A86  C39  H41  single  0.970  0.020  1.090
 A86  C39  H42  single  0.970  0.020  1.090
 A86  C39  H43  single  0.970  0.020  1.090
 A86  C4   H44  single  0.930  0.020  1.080
 A86  C40  H45  single  0.970  0.020  1.090
 A86  C40  H46  single  0.970  0.020  1.090
 A86  C40  H47  single  0.970  0.020  1.090
 A86  C41  H48  single  0.970  0.020  1.090
 A86  C41  H49  single  0.970  0.020  1.090
 A86  C41  H50  single  0.970  0.020  1.090
 A86  C5   H51  single  0.930  0.020  1.080
 A86  C7   H52  single  0.970  0.020  1.090
 A86  C7   H53  single  0.970  0.020  1.090
 A86  C7   H54  single  0.970  0.020  1.090
 A86  C8   H55  single  0.930  0.020  1.080
 A86  C9   H56  single  0.930  0.020  1.080
 A86  O2   H57  single  0.850  0.020  0.980
 A86  O3   H58  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
 A86  H3   C    H2   107.47  3.000
 A86  H3   C    H1   107.50  3.000
 A86  H2   C    H1   106.83  3.000
 A86  H3   C    C1   113.06  3.000
 A86  H2   C    C1   110.82  3.000
 A86  H1   C    C1   110.89  3.000
 A86  C24  C1   C2   118.14  3.000
 A86  C2   C1   C    123.61  3.000
 A86  C24  C1   C    118.25  3.000
 A86  H4   C10  C9   115.60  3.000
 A86  H4   C10  C11  117.35  3.000
 A86  C9   C10  C11  127.05  3.000
 A86  C13  C11  C12  119.18  3.000
 A86  C12  C11  C10  123.76  3.000
 A86  C13  C11  C10  117.05  3.000
 A86  H7   C12  H6   106.95  3.000
 A86  H7   C12  H5   107.03  3.000
 A86  H6   C12  H5   106.93  3.000
 A86  H7   C12  C11  112.06  3.000
 A86  H6   C12  C11  111.78  3.000
 A86  H5   C12  C11  111.77  3.000
 A86  C14  C13  C11  117.67  3.000
 A86  C11  C13  O    121.87  3.000
 A86  C14  C13  O    120.41  3.000
 A86  H9   C14  H8   104.32  3.000
 A86  H9   C14  C15  108.72  3.000
 A86  H8   C14  C15  110.91  3.000
 A86  H9   C14  C13  111.42  3.000
 A86  H8   C14  C13  105.07  3.000
 A86  C15  C14  C13  115.76  3.000
 A86  O1   C15  C20   58.48  3.000
 A86  C20  C15  C16  120.33  3.000
 A86  O1   C15  C16  114.91  3.000
 A86  C16  C15  C14  116.35  3.000
 A86  C20  C15  C14  117.95  3.000
 A86  O1   C15  C14  115.67  3.000
 A86  C23  C16  C22  107.73  3.000
 A86  C23  C16  C17  106.52  3.000
 A86  C22  C16  C17  109.09  3.000
 A86  C17  C16  C15  110.85  3.000
 A86  C23  C16  C15  111.71  3.000
 A86  C22  C16  C15  110.79  3.000
 A86  H11  C17  H10  106.79  3.000
 A86  H11  C17  C18  110.06  3.000
 A86  H10  C17  C18  108.49  3.000
 A86  H11  C17  C16  108.41  3.000
 A86  H10  C17  C16  109.35  3.000
 A86  C18  C17  C16  113.51  3.000
 A86  H12  C18  O2   109.67  3.000
 A86  H12  C18  C19  109.43  3.000
 A86  O2   C18  C19  111.32  3.000
 A86  H12  C18  C17  109.60  3.000
 A86  O2   C18  C17  108.12  3.000
 A86  C19  C18  C17  108.68  3.000
 A86  H14  C19  H13  106.57  3.000
 A86  H14  C19  C20  108.61  3.000
 A86  H13  C19  C20  107.77  3.000
 A86  H14  C19  C18  110.87  3.000
 A86  H13  C19  C18  108.55  3.000
 A86  C20  C19  C18  114.15  3.000
 A86  H15  C2   C3   115.60  3.000
 A86  H15  C2   C1   117.42  3.000
 A86  C3   C2   C1   126.98  3.000
 A86  O1   C20  C21  116.33  3.000
 A86  C21  C20  C19  111.83  3.000
 A86  O1   C20  C19  115.66  3.000
 A86  C19  C20  C15  120.80  3.000
 A86  C21  C20  C15  122.71  3.000
 A86  O1   C20  C15   58.65  3.000
 A86  H18  C21  H17  107.19  3.000
 A86  H18  C21  H16  108.33  3.000
 A86  H17  C21  H16  107.47  3.000
 A86  H18  C21  C20  113.32  3.000
 A86  H17  C21  C20  109.86  3.000
 A86  H16  C21  C20  110.45  3.000
 A86  H21  C22  H20  107.63  3.000
 A86  H21  C22  H19  107.62  3.000
 A86  H20  C22  H19  107.43  3.000
 A86  H21  C22  C16  111.99  3.000
 A86  H20  C22  C16  109.07  3.000
 A86  H19  C22  C16  112.88  3.000
 A86  H24  C23  H23  107.30  3.000
 A86  H24  C23  H22  108.17  3.000
 A86  H23  C23  H22  106.78  3.000
 A86  H24  C23  C16  112.26  3.000
 A86  H23  C23  C16  109.26  3.000
 A86  H22  C23  C16  112.79  3.000
 A86  H25  C24  C25  118.33  3.000
 A86  H25  C24  C1   116.21  3.000
 A86  C25  C24  C1   125.46  3.000
 A86  H26  C25  C26  117.99  3.000
 A86  H26  C25  C24  119.11  3.000
 A86  C26  C25  C24  122.89  3.000
 A86  H27  C26  C27  117.35  3.000
 A86  H27  C26  C25  115.85  3.000
 A86  C27  C26  C25  126.79  3.000
 A86  C29  C27  C28  116.83  3.000
 A86  C29  C27  C26  118.36  3.000
 A86  C28  C27  C26  124.81  3.000
 A86  H30  C28  H29  107.80  3.000
 A86  H30  C28  H28  106.40  3.000
 A86  H29  C28  H28  107.83  3.000
 A86  H30  C28  C27  110.52  3.000
 A86  H29  C28  C27  113.30  3.000
 A86  H28  C28  C27  110.70  3.000
 A86  H31  C29  C30  118.57  3.000
 A86  H31  C29  C27  117.45  3.000
 A86  C30  C29  C27  123.97  3.000
 A86  H32  C3   C4   118.18  3.000
 A86  H32  C3   C2   118.78  3.000
 A86  C4   C3   C2   123.04  3.000
 A86  C31  C30  C29  180.00  3.000
 A86  C36  C31  C32  119.05  3.000
 A86  C32  C31  C30  120.83  3.000
 A86  C36  C31  C30  120.10  3.000
 A86  C41  C32  C40  107.56  3.000
 A86  C41  C32  C33  110.76  3.000
 A86  C40  C32  C33  107.94  3.000
 A86  C41  C32  C31  110.93  3.000
 A86  C40  C32  C31  110.94  3.000
 A86  C33  C32  C31  108.67  3.000
 A86  H34  C33  H33  107.27  3.000
 A86  H34  C33  C34  110.18  3.000
 A86  H33  C33  C34  108.74  3.000
 A86  H34  C33  C32  108.84  3.000
 A86  H33  C33  C32  108.86  3.000
 A86  C34  C33  C32  112.79  3.000
 A86  H35  C34  O4   109.11  3.000
 A86  H35  C34  C35  110.22  3.000
 A86  O4   C34  C35  110.01  3.000
 A86  H35  C34  C33  110.39  3.000
 A86  O4   C34  C33  106.51  3.000
 A86  C35  C34  C33  110.53  3.000
 A86  H37  C35  H36  106.92  3.000
 A86  H37  C35  C36  108.91  3.000
 A86  H36  C35  C36  108.90  3.000
 A86  H37  C35  C34  110.96  3.000
 A86  H36  C35  C34  109.14  3.000
 A86  C36  C35  C34  111.88  3.000
 A86  O3   C36  C37  109.67  3.000
 A86  O3   C36  C35  110.44  3.000
 A86  C37  C36  C35  109.26  3.000
 A86  O3   C36  C31  106.23  3.000
 A86  C35  C36  C31  108.77  3.000
 A86  C37  C36  C31  112.43  3.000
 A86  H40  C37  H39  108.22  3.000
 A86  H40  C37  H38  107.57  3.000
 A86  H39  C37  H38  108.03  3.000
 A86  H40  C37  C36  111.91  3.000
 A86  H39  C37  C36  111.26  3.000
 A86  H38  C37  C36  109.70  3.000
 A86  H43  C39  H42  109.74  3.000
 A86  H43  C39  H41  107.70  3.000
 A86  H42  C39  H41  107.82  3.000
 A86  H43  C39  C38  110.23  3.000
 A86  H42  C39  C38  112.51  3.000
 A86  H41  C39  C38  108.69  3.000
 A86  H44  C4   C5   118.92  3.000
 A86  H44  C4   C3   118.48  3.000
 A86  C5   C4   C3   122.60  3.000
 A86  H47  C40  H46  107.95  3.000
 A86  H47  C40  H45  107.90  3.000
 A86  H46  C40  H45  107.73  3.000
 A86  H47  C40  C32  111.87  3.000
 A86  H46  C40  C32  109.70  3.000
 A86  H45  C40  C32  111.52  3.000
 A86  H50  C41  H49  107.90  3.000
 A86  H50  C41  H48  107.63  3.000
 A86  H49  C41  H48  107.95  3.000
 A86  H50  C41  C32  110.40  3.000
 A86  H49  C41  C32  109.46  3.000
 A86  H48  C41  C32  113.33  3.000
 A86  H51  C5   C6   117.34  3.000
 A86  H51  C5   C4   115.53  3.000
 A86  C6   C5   C4   127.13  3.000
 A86  C8   C6   C7   118.36  3.000
 A86  C7   C6   C5   123.88  3.000
 A86  C8   C6   C5   117.76  3.000
 A86  H54  C7   H53  107.56  3.000
 A86  H54  C7   H52  107.40  3.000
 A86  H53  C7   H52  106.82  3.000
 A86  H54  C7   C6   112.91  3.000
 A86  H53  C7   C6   110.94  3.000
 A86  H52  C7   C6   110.92  3.000
 A86  H55  C8   C9   118.11  3.000
 A86  H55  C8   C6   116.24  3.000
 A86  C9   C8   C6   125.65  3.000
 A86  H56  C9   C8   119.56  3.000
 A86  H56  C9   C10  118.84  3.000
 A86  C8   C9   C10  121.60  3.000
 A86  C20  O1   C15   62.87  3.000
 A86  H57  O2   C18  108.17  3.000
 A86  H58  O3   C36  107.97  3.000
 A86  C38  O4   C34  119.38  3.000
 A86  O5   C38  O4   123.91  3.000
 A86  O4   C38  C39  111.72  3.000
 A86  O5   C38  C39  124.36  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
 A86  Var_01  C19  C20  O1   C15   111.87  30.0  1
 A86  Var_02  C18  C19  C20  C15    18.82  30.0  1
 A86  Var_03  C18  C17  C16  C15   -47.21  30.0  1
 A86  Var_04  O1   C15  C16  C17    80.90  30.0  1
 A86  Var_05  C34  C33  C32  C31   -50.57  30.0  1
 A86  Var_06  C36  C31  C32  C33    47.15  30.0  1
 A86  Var_07  H16  C21  C20  C15    81.73  30.0  3
 A86  Var_08  H19  C22  C16  C15    58.97  30.0  3
 A86  Var_09  H22  C23  C16  C15    64.98  30.0  3
 A86  Var_10  H45  C40  C32  C31    62.51  30.0  3
 A86  Var_11  H48  C41  C32  C31    63.60  30.0  3
 A86  Var_12  C15  C14  C13  O     -33.46  30.0  2
 A86  Var_13  C39  C38  O4   C34   177.27  30.0  1
 A86  Var_14  H31  C29  C30  C31   108.04   0.0  2
 A86  Var_15  C3   C2   C1   C       0.26   0.0  2
 A86  Var_16  C26  C25  C24  C1   -179.14   0.0  2
 A86  Var_17  C6   C8   C9   C10  -179.80   0.0  2
 A86  Var_18  C9   C10  C11  C12    -0.20   0.0  2
 A86  Var_19  C5   C4   C3   C2   -179.68   0.0  2
 A86  Var_20  C28  C27  C26  C25     0.95   0.0  2
 A86  Var_21  C8   C6   C5   C4   -179.78   0.0  2
 A86  Var_22  C25  C24  C1   C       0.12  30.0  2
 A86  Var_23  C10  C11  C13  O      10.95  30.0  2
 A86  Var_24  C4   C3   C2   C1   -179.78  30.0  2
 A86  Var_25  C8   C9   C10  C11  -178.28  30.0  2
 A86  Var_26  C27  C26  C25  C24  -179.96  30.0  2
 A86  Var_27  C30  C29  C27  C26   178.72  30.0  2
 A86  Var_28  C6   C5   C4   C3   -179.52  30.0  2
 A86  Var_29  C9   C8   C6   C5   -179.37  30.0  2
 A86  Var_30  H5   C12  C11  C10   105.42  30.0  3
 A86  Var_31  H1   C    C1   C2    120.87  30.0  3
 A86  Var_32  H28  C28  C27  C26  -118.46  30.0  3
 A86  Var_33  H52  C7   C6   C5    120.62  30.0  3
 A86  Var_34  H41  C39  C38  O4    -91.38  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
 A86  chir_02  C18  C19  C17  O2   positiv
 A86  chir_05  C34  C35  O4   C33  negativ
 A86  chir_06  C36  C31  C35  C37  positiv
 A86  chir_07  C15  C14  C20  C16  both
 A86  chir_08  C20  C19  C15  C21  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
 A86  plan-1   C10  0.020
 A86  plan-1   C6   0.020
 A86  plan-1   C8   0.020
 A86  plan-1   C9   0.020
 A86  plan-1   H55  0.020
 A86  plan-1   H56  0.020
 A86  plan-2   C10  0.020
 A86  plan-2   C11  0.020
 A86  plan-2   C12  0.020
 A86  plan-2   C13  0.020
 A86  plan-2   C9   0.020
 A86  plan-2   H4   0.020
 A86  plan-3   O    0.020
 A86  plan-3   C11  0.020
 A86  plan-3   C13  0.020
 A86  plan-3   C14  0.020
 A86  plan-4   C39  0.020
 A86  plan-4   O4   0.020
 A86  plan-4   O5   0.020
 A86  plan-4   C38  0.020
 A86  plan-5   C27  0.020
 A86  plan-5   C29  0.020
 A86  plan-5   C30  0.020
 A86  plan-5   C31  0.020
 A86  plan-5   H31  0.020
 A86  plan-6   C25  0.020
 A86  plan-6   C26  0.020
 A86  plan-6   C27  0.020
 A86  plan-6   C28  0.020
 A86  plan-6   C29  0.020
 A86  plan-6   H27  0.020
 A86  plan-7   C1   0.020
 A86  plan-7   C24  0.020
 A86  plan-7   C25  0.020
 A86  plan-7   C26  0.020
 A86  plan-7   H25  0.020
 A86  plan-7   H26  0.020
 A86  plan-8   C    0.020
 A86  plan-8   C1   0.020
 A86  plan-8   C2   0.020
 A86  plan-8   C24  0.020
 A86  plan-8   C3   0.020
 A86  plan-8   H15  0.020
 A86  plan-9   C2   0.020
 A86  plan-9   C3   0.020
 A86  plan-9   C4   0.020
 A86  plan-9   C5   0.020
 A86  plan-9   H32  0.020
 A86  plan-9   H44  0.020
 A86  plan-10  C4   0.020
 A86  plan-10  C5   0.020
 A86  plan-10  C6   0.020
 A86  plan-10  C7   0.020
 A86  plan-10  C8   0.020
 A86  plan-10  H51  0.020

