# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 12:15:32 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: "(4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(4-hydroxyphenyl)octan-1-one"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](CCC(=O)c1ccc(O)cc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4\C[C@@H](O)C(=C)[C@H](O)C4
#
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
 8C9  8C9  "(4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(4-hydroxyphenyl)octan-1-one"
  ligand  89  39  .  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_8C9
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
 8C9  O3   O  O     0  -0.410    6.9342   0.5800   0.0869
 8C9  C22  C  C     0   0.386    5.8847   1.1650  -0.0978
 8C9  C23  C  CR6   0  -0.032    5.8737   2.6257  -0.3607
 8C9  C28  C  CR16  0  -0.280    4.6960   3.3393  -0.5867
 8C9  C27  C  CR16  0  -0.369    4.7172   4.6994  -0.8383
 8C9  C26  C  CR6   0   0.366    5.9326   5.3812  -0.8678
 8C9  O4   O  OH1   0  -0.618    6.0187   6.6964  -1.1078
 8C9  C25  C  CR16  0  -0.325    7.1210   4.6828  -0.6410
 8C9  C24  C  CR16  0  -0.251    7.0836   3.3271  -0.3920
 8C9  C21  C  CH2   0  -0.606    4.5605   0.4392  -0.0748
 8C9  C20  C  CH2   0  -0.420    4.6697  -1.0560   0.1826
 8C9  C19  C  CH1   0  -0.220    3.3208  -1.7444   0.4361
 8C9  C31  C  CH2   0  -0.418    3.5142  -3.2505   0.6416
 8C9  C32  C  CH2   0  -0.414    4.4091  -3.6233   1.8198
 8C9  C33  C  CH2   0  -0.416    4.4067  -5.1201   2.1082
 8C9  C34  C  CH3   0  -0.663    5.3143  -5.4994   3.2701
 8C9  C18  C  CH1   0  -0.242    2.2622  -1.4228  -0.6471
 8C9  C30  C  CH3   0  -0.685    2.6988  -1.9309  -2.0200
 8C9  C17  C  CH1   0  -0.177    0.8585  -1.8994  -0.2420
 8C9  C13  C  CT    0  -0.053   -0.3338  -1.5326  -1.1631
 8C9  C29  C  CH3   0  -0.684   -0.2792  -0.0647  -1.5920
 8C9  C12  C  CH2   0  -0.417   -0.5451  -2.4442  -2.3746
 8C9  C11  C  CH2   0  -0.435   -1.9011  -2.2018  -3.0373
 8C9  C10  C  CH2   0  -0.504   -3.0719  -2.2974  -2.0529
 8C9  C16  C  CH2   0  -0.446    0.4351  -1.3557   1.1478
 8C9  C15  C  CH2   0  -0.454   -1.0841  -1.1084   1.1001
 8C9  C14  C  CH1   0  -0.243   -1.5143  -1.7842  -0.1900
 8C9  C9   C  C     0   0.157   -2.8440  -1.4837  -0.8072
 8C9  C8   C  C1    0  -0.374   -3.7194  -0.6160  -0.2736
 8C9  C7   C  C1    0  -0.328   -5.0214  -0.2701  -0.8152
 8C9  C5   C  C     0   0.115   -5.9416   0.5251  -0.2483
 8C9  C6   C  CH2   0  -0.511   -7.2497   0.8035  -0.9292
 8C9  C1   C  CH1   0  -0.001   -8.4264   0.4023  -0.0409
 8C9  O1   O  OH1   0  -0.664   -8.4101  -1.0071   0.0727
 8C9  C4   C  CH2   0  -0.526   -5.8103   1.1809   1.0965
 8C9  C3   C  CH1   0   0.048   -6.9775   0.7784   2.0070
 8C9  O2   O  OH1   0  -0.665   -6.8273   1.4567   3.2277
 8C9  C2   C  C     0   0.065   -8.2805   1.0706   1.3041
 8C9  C35  C  C2    0  -0.603   -9.2131   1.8882   1.7801
 8C9  H1   H  HCR6  0   0.267    3.7360   2.8404  -0.5709
 8C9  H2   H  HCR6  0   0.279    3.7882   5.2297  -1.0135
 8C9  H3   H  HOH1  0   0.480    5.1449   7.0730  -1.2637
 8C9  H4   H  HCR6  0   0.270    8.0660   5.2107  -0.6652
 8C9  H5   H  HCR6  0   0.261    8.0124   2.8001  -0.2185
 8C9  H6   H  HCH2  0   0.266    3.9270   0.9094   0.6866
 8C9  H7   H  HCH2  0   0.268    4.0593   0.6404  -1.0267
 8C9  H8   H  HCH2  0   0.218    5.1926  -1.5359  -0.6504
 8C9  H9   H  HCH2  0   0.240    5.3045  -1.2097   1.0570
 8C9  H10  H  HCH1  0   0.222    2.9470  -1.3380   1.3843
 8C9  H11  H  HCH2  0   0.220    2.5373  -3.7166   0.8032
 8C9  H12  H  HCH2  0   0.212    3.9170  -3.7036  -0.2711
 8C9  H13  H  HCH2  0   0.213    5.4388  -3.3024   1.6365
 8C9  H14  H  HCH2  0   0.205    4.0768  -3.0831   2.7140
 8C9  H15  H  HCH2  0   0.210    3.3835  -5.4450   2.3210
 8C9  H16  H  HCH2  0   0.209    4.7155  -5.6621   1.2087
 8C9  H17  H  HCH3  0   0.225    5.2994  -6.5738   3.4579
 8C9  H18  H  HCH3  0   0.215    6.3490  -5.2127   3.0730
 8C9  H19  H  HCH3  0   0.215    5.0055  -4.9997   4.1902
 8C9  H20  H  HCH1  0   0.223    2.2008  -0.3301  -0.7020
 8C9  H21  H  HCH3  0   0.234    3.7425  -1.6859  -2.2225
 8C9  H22  H  HCH3  0   0.219    2.5950  -3.0139  -2.1056
 8C9  H23  H  HCH3  0   0.233    2.1139  -1.4814  -2.8203
 8C9  H24  H  HCH1  0   0.213    0.8616  -2.9959  -0.1917
 8C9  H25  H  HCH3  0   0.231   -0.0311   0.6014  -0.7636
 8C9  H26  H  HCH3  0   0.230    0.4731   0.0919  -2.3677
 8C9  H27  H  HCH3  0   0.237   -1.2333   0.2750  -1.9958
 8C9  H28  H  HCH2  0   0.232    0.2412  -2.3132  -3.1187
 8C9  H29  H  HCH2  0   0.211   -0.4844  -3.4865  -2.0400
 8C9  H30  H  HCH2  0   0.222   -1.9090  -1.2196  -3.5176
 8C9  H31  H  HCH2  0   0.233   -2.0501  -2.9299  -3.8379
 8C9  H32  H  HCH2  0   0.244   -4.0000  -2.0303  -2.5579
 8C9  H33  H  HCH2  0   0.232   -3.1812  -3.3456  -1.7474
 8C9  H34  H  HCH2  0   0.230    0.6974  -2.0651   1.9346
 8C9  H35  H  HCH2  0   0.222    0.9656  -0.4293   1.3824
 8C9  H36  H  HCH2  0   0.234   -1.6048  -1.5078   1.9718
 8C9  H37  H  HCH2  0   0.221   -1.2947  -0.0373   1.0712
 8C9  H38  H  HCH1  0   0.231   -1.5025  -2.8706  -0.0050
 8C9  H39  H  H     0   0.235   -3.4357  -0.1280   0.6524
 8C9  H40  H  H     0   0.231   -5.2765  -0.6889  -1.7833
 8C9  H41  H  HCH2  0   0.248   -7.3455   1.8760  -1.1317
 8C9  H42  H  HCH2  0   0.252   -7.3158   0.2888  -1.8907
 8C9  H43  H  HCH1  0   0.225   -9.3582   0.7470  -0.5087
 8C9  H44  H  HOH1  0   0.451   -9.1518  -1.2695   0.6274
 8C9  H45  H  HCH2  0   0.256   -4.8705   0.9262   1.5863
 8C9  H46  H  HCH2  0   0.243   -5.8319   2.2708   0.9746
 8C9  H47  H  HCH1  0   0.220   -6.9117  -0.3083   2.1606
 8C9  H48  H  HOH1  0   0.454   -7.4632   1.0984   3.8553
 8C9  H49  H  H     0   0.240  -10.1257   2.0727   1.2261
 8C9  H50  H  H     0   0.238   -9.1107   2.4071   2.7242

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
 8C9  C35  C2   double    1.328  0.020  1.328
 8C9  O1   C1   single    1.414  0.020  1.414
 8C9  C2   C1   single    1.509  0.020  1.509
 8C9  C2   C3   single    1.509  0.020  1.509
 8C9  C1   C6   single    1.528  0.020  1.528
 8C9  C3   C4   single    1.534  0.020  1.534
 8C9  C3   O2   single    1.405  0.020  1.405
 8C9  C4   C5   single    1.502  0.020  1.502
 8C9  C6   C5   single    1.501  0.020  1.501
 8C9  C5   C7   double    1.342  0.020  1.342
 8C9  C7   C8   single    1.452  0.020  1.452
 8C9  C29  C13  single    1.530  0.020  1.530
 8C9  C8   C9   double    1.343  0.020  1.343
 8C9  C9   C10  single    1.505  0.020  1.505
 8C9  C9   C14  single    1.496  0.020  1.496
 8C9  O3   C22  double    1.216  0.020  1.216
 8C9  C11  C10  single    1.533  0.020  1.533
 8C9  C11  C12  single    1.529  0.020  1.529
 8C9  C13  C14  single    1.550  0.020  1.550
 8C9  C13  C12  single    1.531  0.020  1.531
 8C9  C13  C17  single    1.551  0.020  1.551
 8C9  C30  C18  single    1.528  0.020  1.528
 8C9  C28  C27  aromatic  1.383  0.020  1.383
 8C9  C28  C23  aromatic  1.395  0.020  1.395
 8C9  C18  C17  single    1.537  0.020  1.537
 8C9  C18  C19  single    1.548  0.020  1.548
 8C9  C15  C14  single    1.519  0.020  1.519
 8C9  C15  C16  single    1.540  0.020  1.540
 8C9  C27  C26  aromatic  1.394  0.020  1.394
 8C9  C20  C19  single    1.535  0.020  1.535
 8C9  C20  C21  single    1.521  0.020  1.521
 8C9  C22  C23  single    1.484  0.020  1.484
 8C9  C22  C21  single    1.510  0.020  1.510
 8C9  C16  C17  single    1.551  0.020  1.551
 8C9  C23  C24  aromatic  1.399  0.020  1.399
 8C9  C19  C31  single    1.532  0.020  1.532
 8C9  C26  O4   single    1.340  0.020  1.340
 8C9  C26  C25  aromatic  1.397  0.020  1.397
 8C9  C24  C25  aromatic  1.379  0.020  1.379
 8C9  C31  C32  single    1.526  0.020  1.526
 8C9  C32  C33  single    1.524  0.020  1.524
 8C9  C33  C34  single    1.522  0.020  1.522
 8C9  C28  H1   single    0.930  0.020  1.080
 8C9  C27  H2   single    0.930  0.020  1.080
 8C9  O4   H3   single    0.850  0.020  0.980
 8C9  C25  H4   single    0.930  0.020  1.080
 8C9  C24  H5   single    0.930  0.020  1.080
 8C9  C21  H6   single    0.970  0.020  1.090
 8C9  C21  H7   single    0.970  0.020  1.090
 8C9  C20  H8   single    0.970  0.020  1.090
 8C9  C20  H9   single    0.970  0.020  1.090
 8C9  C19  H10  single    0.970  0.020  1.090
 8C9  C31  H11  single    0.970  0.020  1.090
 8C9  C31  H12  single    0.970  0.020  1.090
 8C9  C32  H13  single    0.970  0.020  1.090
 8C9  C32  H14  single    0.970  0.020  1.090
 8C9  C33  H15  single    0.970  0.020  1.090
 8C9  C33  H16  single    0.970  0.020  1.090
 8C9  C34  H17  single    0.970  0.020  1.090
 8C9  C34  H18  single    0.970  0.020  1.090
 8C9  C34  H19  single    0.970  0.020  1.090
 8C9  C18  H20  single    0.970  0.020  1.090
 8C9  C30  H21  single    0.970  0.020  1.090
 8C9  C30  H22  single    0.970  0.020  1.090
 8C9  C30  H23  single    0.970  0.020  1.090
 8C9  C17  H24  single    0.970  0.020  1.090
 8C9  C29  H25  single    0.970  0.020  1.090
 8C9  C29  H26  single    0.970  0.020  1.090
 8C9  C29  H27  single    0.970  0.020  1.090
 8C9  C12  H28  single    0.970  0.020  1.090
 8C9  C12  H29  single    0.970  0.020  1.090
 8C9  C11  H30  single    0.970  0.020  1.090
 8C9  C11  H31  single    0.970  0.020  1.090
 8C9  C10  H32  single    0.970  0.020  1.090
 8C9  C10  H33  single    0.970  0.020  1.090
 8C9  C16  H34  single    0.970  0.020  1.090
 8C9  C16  H35  single    0.970  0.020  1.090
 8C9  C15  H36  single    0.970  0.020  1.090
 8C9  C15  H37  single    0.970  0.020  1.090
 8C9  C14  H38  single    0.970  0.020  1.090
 8C9  C8   H39  single    0.930  0.020  1.080
 8C9  C7   H40  single    0.930  0.020  1.080
 8C9  C6   H41  single    0.970  0.020  1.090
 8C9  C6   H42  single    0.970  0.020  1.090
 8C9  C1   H43  single    0.970  0.020  1.090
 8C9  O1   H44  single    0.850  0.020  0.980
 8C9  C4   H45  single    0.970  0.020  1.090
 8C9  C4   H46  single    0.970  0.020  1.090
 8C9  C3   H47  single    0.970  0.020  1.090
 8C9  O2   H48  single    0.850  0.020  0.980
 8C9  C35  H49  single    0.930  0.020  1.080
 8C9  C35  H50  single    0.930  0.020  1.080

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
 8C9  C21  C22  C23  117.98  3.000
 8C9  C21  C22  O3   121.56  3.000
 8C9  C23  C22  O3   120.46  3.000
 8C9  C24  C23  C28  118.03  3.000
 8C9  C24  C23  C22  119.41  3.000
 8C9  C28  C23  C22  122.57  3.000
 8C9  H1   C28  C27  118.00  3.000
 8C9  H1   C28  C23  120.70  3.000
 8C9  C27  C28  C23  121.29  3.000
 8C9  H2   C27  C26  120.31  3.000
 8C9  H2   C27  C28  119.82  3.000
 8C9  C26  C27  C28  119.87  3.000
 8C9  C25  C26  O4   117.73  3.000
 8C9  C25  C26  C27  119.59  3.000
 8C9  O4   C26  C27  122.68  3.000
 8C9  H3   O4   C26  110.75  3.000
 8C9  H4   C25  C24  120.47  3.000
 8C9  H4   C25  C26  119.67  3.000
 8C9  C24  C25  C26  119.85  3.000
 8C9  H5   C24  C25  118.98  3.000
 8C9  H5   C24  C23  119.65  3.000
 8C9  C25  C24  C23  121.37  3.000
 8C9  H7   C21  H6   105.10  3.000
 8C9  H7   C21  C20  111.15  3.000
 8C9  H6   C21  C20  110.21  3.000
 8C9  H7   C21  C22  107.45  3.000
 8C9  H6   C21  C22  108.12  3.000
 8C9  C20  C21  C22  114.33  3.000
 8C9  H9   C20  H8   105.68  3.000
 8C9  H9   C20  C19  108.39  3.000
 8C9  H8   C20  C19  110.42  3.000
 8C9  H9   C20  C21  108.40  3.000
 8C9  H8   C20  C21  109.67  3.000
 8C9  C19  C20  C21  113.92  3.000
 8C9  H10  C19  C18  107.13  3.000
 8C9  H10  C19  C31  106.93  3.000
 8C9  C18  C19  C31  112.60  3.000
 8C9  H10  C19  C20  106.02  3.000
 8C9  C31  C19  C20  110.60  3.000
 8C9  C18  C19  C20  113.08  3.000
 8C9  H12  C31  H11  105.96  3.000
 8C9  H12  C31  C32  109.06  3.000
 8C9  H11  C31  C32  107.78  3.000
 8C9  H12  C31  C19  109.95  3.000
 8C9  H11  C31  C19  109.01  3.000
 8C9  C32  C31  C19  114.69  3.000
 8C9  H14  C32  H13  106.11  3.000
 8C9  H14  C32  C33  109.21  3.000
 8C9  H13  C32  C33  108.73  3.000
 8C9  H14  C32  C31  109.38  3.000
 8C9  H13  C32  C31  110.55  3.000
 8C9  C33  C32  C31  112.65  3.000
 8C9  H16  C33  H15  106.05  3.000
 8C9  H16  C33  C34  109.61  3.000
 8C9  H15  C33  C34  109.57  3.000
 8C9  H16  C33  C32  109.29  3.000
 8C9  H15  C33  C32  109.25  3.000
 8C9  C34  C33  C32  112.84  3.000
 8C9  H19  C34  H18  107.46  3.000
 8C9  H19  C34  H17  107.57  3.000
 8C9  H18  C34  H17  107.62  3.000
 8C9  H19  C34  C33  111.14  3.000
 8C9  H18  C34  C33  111.21  3.000
 8C9  H17  C34  C33  111.64  3.000
 8C9  H20  C18  C17  105.75  3.000
 8C9  H20  C18  C30  107.62  3.000
 8C9  C17  C18  C30  113.26  3.000
 8C9  H20  C18  C19  106.28  3.000
 8C9  C17  C18  C19  112.07  3.000
 8C9  C30  C18  C19  111.36  3.000
 8C9  H23  C30  H22  107.52  3.000
 8C9  H23  C30  H21  106.55  3.000
 8C9  H22  C30  H21  107.42  3.000
 8C9  H23  C30  C18  111.70  3.000
 8C9  H22  C30  C18  111.92  3.000
 8C9  H21  C30  C18  111.44  3.000
 8C9  H24  C17  C16  108.05  3.000
 8C9  H24  C17  C13  105.41  3.000
 8C9  C16  C17  C13  103.85  3.000
 8C9  H24  C17  C18  108.63  3.000
 8C9  C16  C17  C18  112.13  3.000
 8C9  C13  C17  C18  118.19  3.000
 8C9  C14  C13  C12  107.15  3.000
 8C9  C12  C13  C29  110.75  3.000
 8C9  C14  C13  C29  111.02  3.000
 8C9  C12  C13  C17  115.81  3.000
 8C9  C14  C13  C17  100.04  3.000
 8C9  C29  C13  C17  111.47  3.000
 8C9  H27  C29  H26  107.16  3.000
 8C9  H27  C29  H25  106.85  3.000
 8C9  H26  C29  H25  107.16  3.000
 8C9  H27  C29  C13  111.81  3.000
 8C9  H26  C29  C13  111.17  3.000
 8C9  H25  C29  C13  112.38  3.000
 8C9  H29  C12  H28  106.42  3.000
 8C9  H29  C12  C11  109.40  3.000
 8C9  H28  C12  C11  108.95  3.000
 8C9  H29  C12  C13  108.48  3.000
 8C9  H28  C12  C13  111.65  3.000
 8C9  C11  C12  C13  111.78  3.000
 8C9  H31  C11  H30  106.01  3.000
 8C9  H31  C11  C10  108.96  3.000
 8C9  H30  C11  C10  109.43  3.000
 8C9  H31  C11  C12  109.45  3.000
 8C9  H30  C11  C12  109.84  3.000
 8C9  C10  C11  C12  112.91  3.000
 8C9  H33  C10  H32  106.16  3.000
 8C9  H33  C10  C9   107.52  3.000
 8C9  H32  C10  C9   112.33  3.000
 8C9  H33  C10  C11  108.34  3.000
 8C9  H32  C10  C11  109.73  3.000
 8C9  C9   C10  C11  112.47  3.000
 8C9  H35  C16  H34  106.24  3.000
 8C9  H35  C16  C15  110.45  3.000
 8C9  H34  C16  C15  111.33  3.000
 8C9  H35  C16  C17  110.91  3.000
 8C9  H34  C16  C17  110.64  3.000
 8C9  C15  C16  C17  107.33  3.000
 8C9  H37  C15  H36  106.75  3.000
 8C9  H37  C15  C14  111.06  3.000
 8C9  H36  C15  C14  112.38  3.000
 8C9  H37  C15  C16  110.39  3.000
 8C9  H36  C15  C16  112.78  3.000
 8C9  C14  C15  C16  103.55  3.000
 8C9  H38  C14  C9   106.07  3.000
 8C9  H38  C14  C15  107.04  3.000
 8C9  C9   C14  C15  120.85  3.000
 8C9  H38  C14  C13  104.90  3.000
 8C9  C15  C14  C13  104.20  3.000
 8C9  C9   C14  C13  112.65  3.000
 8C9  C8   C9   C14  123.03  3.000
 8C9  C14  C9   C10  111.55  3.000
 8C9  C8   C9   C10  125.40  3.000
 8C9  H39  C8   C7   116.48  3.000
 8C9  H39  C8   C9   117.35  3.000
 8C9  C7   C8   C9   126.17  3.000
 8C9  H40  C7   C5   116.39  3.000
 8C9  H40  C7   C8   116.85  3.000
 8C9  C5   C7   C8   126.76  3.000
 8C9  C4   C5   C6   113.67  3.000
 8C9  C6   C5   C7   121.06  3.000
 8C9  C4   C5   C7   125.25  3.000
 8C9  H42  C6   H41  107.05  3.000
 8C9  H42  C6   C1   109.96  3.000
 8C9  H41  C6   C1   107.28  3.000
 8C9  H42  C6   C5   111.38  3.000
 8C9  H41  C6   C5   109.98  3.000
 8C9  C1   C6   C5   111.02  3.000
 8C9  H43  C1   C2   108.82  3.000
 8C9  H43  C1   O1   110.91  3.000
 8C9  C2   C1   O1   111.64  3.000
 8C9  H43  C1   C6   108.87  3.000
 8C9  C2   C1   C6   109.11  3.000
 8C9  O1   C1   C6   107.43  3.000
 8C9  H44  O1   C1   108.00  3.000
 8C9  H46  C4   H45  107.40  3.000
 8C9  H46  C4   C3   108.16  3.000
 8C9  H45  C4   C3   109.14  3.000
 8C9  H46  C4   C5   109.43  3.000
 8C9  H45  C4   C5   112.07  3.000
 8C9  C3   C4   C5   110.51  3.000
 8C9  H47  C3   C2   107.95  3.000
 8C9  H47  C3   O2   110.46  3.000
 8C9  C2   C3   O2   113.81  3.000
 8C9  H47  C3   C4   107.26  3.000
 8C9  O2   C3   C4   107.93  3.000
 8C9  C2   C3   C4   109.25  3.000
 8C9  H48  O2   C3   108.44  3.000
 8C9  C35  C2   C3   123.95  3.000
 8C9  C3   C2   C1   114.38  3.000
 8C9  C35  C2   C1   121.61  3.000
 8C9  H50  C35  H49  116.36  3.000
 8C9  H50  C35  C2   122.78  3.000
 8C9  H49  C35  C2   120.86  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
 8C9  CONST_01  C26  C27  C28  C23     0.00   0.0  0
 8C9  CONST_02  C26  C25  C24  C23     0.00   0.0  0
 8C9  CONST_03  C25  C26  C27  C28     0.00   0.0  0
 8C9  CONST_04  C25  C24  C23  C28     0.00   0.0  0
 8C9  CONST_05  C24  C23  C28  C27     0.00   0.0  0
 8C9  CONST_06  C24  C25  C26  C27     0.00   0.0  0
 8C9  CONST_07  C27  C28  C23  C22   180.00   0.0  0
 8C9  CONST_08  C25  C24  C23  C22   180.00   0.0  0
 8C9  CONST_09  O4   C26  C27  C28   180.00   0.0  0
 8C9  CONST_10  C24  C25  C26  O4    180.00   0.0  0
 8C9  CONST_11  H2   C27  C28  C23   180.00   0.0  0
 8C9  CONST_12  H4   C25  C24  C23   180.00   0.0  0
 8C9  CONST_13  H5   C24  C23  C28   180.00   0.0  0
 8C9  CONST_14  H1   C28  C27  C26   180.00   0.0  0
 8C9  Var_01    C14  C15  C16  C17    11.46  30.0  1
 8C9  Var_02    C10  C11  C12  C13   -53.38  30.0  1
 8C9  Var_03    C9   C10  C11  C12    49.21  30.0  1
 8C9  Var_04    C14  C9   C10  C11   -50.94  30.0  1
 8C9  Var_05    C3   C4   C5   C6     55.50  30.0  1
 8C9  Var_06    C4   C5   C6   C1    -55.63  30.0  1
 8C9  Var_07    C28  C23  C22  O3    179.59  30.0  2
 8C9  Var_08    C7   C8   C9   C10    -2.08  30.0  2
 8C9  Var_09    C5   C7   C8   C9    175.20  30.0  1
 8C9  Var_10    H49  C35  C2   C1      2.08  30.0  2
 8C9  Var_11    C20  C21  C22  C23   179.20  30.0  3
 8C9  Var_12    C19  C20  C21  C22   170.37  30.0  2
 8C9  Var_13    C33  C32  C31  C19   171.58  30.0  3
 8C9  Var_14    C34  C33  C32  C31   179.15  30.0  3
 8C9  Var_15    H17  C34  C33  C32  -179.88  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
 8C9  chir_01  C19  C18  C20  C31  positiv
 8C9  chir_02  C18  C19  C17  C30  positiv
 8C9  chir_03  C17  C16  C18  C13  positiv
 8C9  chir_04  C13  C14  C12  C17  positiv
 8C9  chir_05  C14  C9   C13  C15  negativ
 8C9  chir_06  C1   O1   C6   C2   positiv
 8C9  chir_07  C3   O2   C4   C2   positiv

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
 8C9  plan-1  C22  0.020
 8C9  plan-1  C23  0.020
 8C9  plan-1  C28  0.020
 8C9  plan-1  C27  0.020
 8C9  plan-1  C26  0.020
 8C9  plan-1  O4   0.020
 8C9  plan-1  C25  0.020
 8C9  plan-1  C24  0.020
 8C9  plan-1  H1   0.020
 8C9  plan-1  H2   0.020
 8C9  plan-1  H4   0.020
 8C9  plan-1  H5   0.020
 8C9  plan-2  O3   0.020
 8C9  plan-2  C22  0.020
 8C9  plan-2  C23  0.020
 8C9  plan-2  C21  0.020

