# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:07:43 2022
#   Inital geometry file: a 213 line input string
#   Ligand name: (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](CC[C@H](OC)c1ccc(O)cc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C/4C[C@@H](O)C(=C)[C@H](O)C/4
#
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
 8C0  8C0  "(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol"
  ligand  94  40  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8C0
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
 8C0  O38  O  OH1   0  -0.635  -4.9177  -6.6753  -1.7124
 8C0  C32  C  CR6   0   0.339  -5.1339  -5.3800  -1.4013
 8C0  C31  C  CR16  0  -0.325  -4.9318  -4.9830  -0.0801
 8C0  C30  C  CR16  0  -0.283  -5.1397  -3.6636   0.2860
 8C0  C33  C  CR16  0  -0.370  -5.5499  -4.4407  -2.3394
 8C0  C34  C  CR16  0  -0.300  -5.7597  -3.1238  -1.9528
 8C0  C29  C  CR6   0   0.076  -5.5557  -2.7117  -0.6429
 8C0  C21  C  CH1   0   0.015  -5.7396  -1.2632  -0.2512
 8C0  O39  O  O2    0  -0.486  -6.3924  -1.1315   0.9905
 8C0  C40  C  CH3   0  -0.400  -7.7489  -1.4986   0.9553
 8C0  C20  C  CH2   0  -0.450  -4.3974  -0.5437  -0.1641
 8C0  C19  C  CH2   0  -0.434  -4.5302   0.9568   0.0735
 8C0  C18  C  CH1   0  -0.217  -3.2068   1.6882   0.3364
 8C0  C25  C  CH2   0  -0.417  -3.4380   3.1953   0.4894
 8C0  C26  C  CH2   0  -0.414  -4.4163   3.5865   1.5928
 8C0  C27  C  CH2   0  -0.416  -4.4455   5.0901   1.8425
 8C0  C28  C  CH3   0  -0.662  -5.4218   5.4894   2.9403
 8C0  C17  C  CH1   0  -0.241  -2.1160   1.3605  -0.7132
 8C0  C41  C  CH3   0  -0.685  -2.5302   1.8187  -2.1106
 8C0  C16  C  CH1   0  -0.175  -0.7356   1.8858  -0.2888
 8C0  C15  C  CH2   0  -0.445  -0.3264   1.3818   1.1196
 8C0  C23  C  CT    0  -0.055   0.4892   1.5418  -1.1749
 8C0  C24  C  CH3   0  -0.681   0.5026   0.0623  -1.5642
 8C0  C12  C  CH2   0  -0.416   0.6915   2.4283  -2.4067
 8C0  C11  C  CH2   0  -0.435   2.0755   2.2366  -3.0270
 8C0  C10  C  CH2   0  -0.504   3.2121   2.4148  -2.0147
 8C0  C22  C  CH1   0  -0.244   1.6352   1.8658  -0.1814
 8C0  C14  C  CH2   0  -0.454   1.2033   1.2019   1.1149
 8C0  C9   C  C     0   0.157   2.9902   1.6103  -0.7621
 8C0  C8   C  C1    0  -0.374   3.8851   0.7812  -0.2004
 8C0  C7   C  C1    0  -0.329   5.2104   0.4786  -0.7107
 8C0  C6   C  C     0   0.118   6.1424  -0.2869  -0.1227
 8C0  C1   C  CH2   0  -0.511   7.4728  -0.5252  -0.7752
 8C0  C5   C  CH2   0  -0.526   5.9984  -0.9515   1.2162
 8C0  C4   C  CH1   0   0.048   7.1357  -0.5271   2.1539
 8C0  O37  O  OH1   0  -0.665   6.9750  -1.2158   3.3676
 8C0  C3   C  C     0   0.064   8.4599  -0.7850   1.4783
 8C0  C36  C  C2    0  -0.604   9.4000  -1.5847   1.9694
 8C0  C2   C  CH1   0   0.000   8.6196  -0.1030   0.1419
 8C0  O35  O  OH1   0  -0.662   8.5690   1.3044   0.2659
 8C0  H1   H  HOH1  0   0.473  -5.0907  -6.8276  -2.6482
 8C0  H2   H  HCR6  0   0.259  -4.6135  -5.7116   0.6559
 8C0  H3   H  HCR6  0   0.248  -4.9801  -3.3774   1.3188
 8C0  H4   H  HCR6  0   0.268  -5.7192  -4.7334  -3.3695
 8C0  H5   H  HCR6  0   0.250  -6.0898  -2.4055  -2.6950
 8C0  H6   H  HCH1  0   0.206  -6.3389  -0.7729  -1.0370
 8C0  H7   H  HCH3  0   0.204  -8.3108  -0.9055   0.2237
 8C0  H8   H  HCH3  0   0.206  -7.8918  -2.5567   0.7114
 8C0  H9   H  HCH3  0   0.233  -8.1698  -1.3155   1.9434
 8C0  H10  H  HCH2  0   0.222  -3.7936  -1.0052   0.6264
 8C0  H11  H  HCH2  0   0.235  -3.8682  -0.7367  -1.1006
 8C0  H12  H  HCH2  0   0.206  -5.0517   1.4098  -0.7779
 8C0  H13  H  HCH2  0   0.238  -5.1829   1.1104   0.9348
 8C0  H14  H  HCH1  0   0.219  -2.8442   1.3203   1.3045
 8C0  H15  H  HCH2  0   0.218  -2.4805   3.6810   0.7019
 8C0  H16  H  HCH2  0   0.211  -3.7855   3.6172  -0.4602
 8C0  H17  H  HCH2  0   0.213  -5.4278   3.2524   1.3440
 8C0  H18  H  HCH2  0   0.204  -4.1444   3.0715   2.5217
 8C0  H19  H  HCH2  0   0.209  -3.4394   5.4324   2.1039
 8C0  H20  H  HCH2  0   0.209  -4.7080   5.6050   0.9128
 8C0  H21  H  HCH3  0   0.225  -5.4375   6.5695   3.0911
 8C0  H22  H  HCH3  0   0.215  -6.4386   5.1744   2.6982
 8C0  H23  H  HCH3  0   0.215  -5.1536   5.0272   3.8923
 8C0  H24  H  HCH1  0   0.224  -2.0290   0.2685  -0.7356
 8C0  H25  H  HCH3  0   0.218  -2.4483   2.9008  -2.2258
 8C0  H26  H  HCH3  0   0.231  -1.9140   1.3591  -2.8814
 8C0  H27  H  HCH3  0   0.233  -3.5623   1.5428  -2.3314
 8C0  H28  H  HCH1  0   0.212  -0.7741   2.9825  -0.2619
 8C0  H29  H  HCH2  0   0.230  -0.6415   2.0872   1.8902
 8C0  H30  H  HCH2  0   0.222  -0.8245   0.4364   1.3498
 8C0  H31  H  HCH3  0   0.229  -0.2459  -0.1499  -2.3299
 8C0  H32  H  HCH3  0   0.236   1.4700  -0.2409  -1.9658
 8C0  H33  H  HCH3  0   0.231   0.2932  -0.5936  -0.7173
 8C0  H34  H  HCH2  0   0.231  -0.0654   2.2389  -3.1689
 8C0  H35  H  HCH2  0   0.211   0.5682   3.4757  -2.1062
 8C0  H36  H  HCH2  0   0.221   2.1446   1.2436  -3.4789
 8C0  H37  H  HCH2  0   0.233   2.2106   2.9500  -3.8433
 8C0  H38  H  HCH2  0   0.244   4.1670   2.1898  -2.4888
 8C0  H39  H  HCH2  0   0.231   3.2541   3.4725  -1.7260
 8C0  H40  H  HCH1  0   0.230   1.5702   2.9541  -0.0215
 8C0  H41  H  HCH2  0   0.233   1.6840   1.6470   1.9873
 8C0  H42  H  HCH2  0   0.221   1.4623   0.1409   1.1202
 8C0  H43  H  H     0   0.234   3.5984   0.2911   0.7236
 8C0  H44  H  H     0   0.230   5.4744   0.9076  -1.6719
 8C0  H45  H  HCH2  0   0.247   7.6003  -1.5933  -0.9839
 8C0  H46  H  HCH2  0   0.251   7.5467  -0.0014  -1.7312
 8C0  H47  H  HCH2  0   0.256   5.0428  -0.7211   1.6870
 8C0  H48  H  HCH2  0   0.243   6.0481  -2.0401   1.0903
 8C0  H49  H  HCH1  0   0.221   7.0416   0.5571   2.3112
 8C0  H50  H  HOH1  0   0.454   7.5925  -0.8496   4.0088
 8C0  H51  H  H     0   0.238   9.2888  -2.1129   2.9074
 8C0  H52  H  H     0   0.240  10.3286  -1.7445   1.4346
 8C0  H53  H  HCH1  0   0.225   9.5694  -0.4228  -0.3074
 8C0  H54  H  HOH1  0   0.450   9.2947   1.5784   0.8360

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
 8C0  C36  C3   double    1.328  0.020  1.328
 8C0  O37  C4   single    1.405  0.020  1.405
 8C0  C3   C4   single    1.509  0.020  1.509
 8C0  C3   C2   single    1.509  0.020  1.509
 8C0  C4   C5   single    1.534  0.020  1.534
 8C0  C2   O35  single    1.414  0.020  1.414
 8C0  C2   C1   single    1.528  0.020  1.528
 8C0  C5   C6   single    1.502  0.020  1.502
 8C0  C1   C6   single    1.501  0.020  1.501
 8C0  C6   C7   double    1.342  0.020  1.342
 8C0  C7   C8   single    1.452  0.020  1.452
 8C0  C8   C9   double    1.343  0.020  1.343
 8C0  C9   C22  single    1.496  0.020  1.496
 8C0  C9   C10  single    1.505  0.020  1.505
 8C0  C14  C22  single    1.519  0.020  1.519
 8C0  C14  C15  single    1.540  0.020  1.540
 8C0  C24  C23  single    1.530  0.020  1.530
 8C0  C22  C23  single    1.551  0.020  1.551
 8C0  C10  C11  single    1.532  0.020  1.532
 8C0  C40  O39  single    1.406  0.020  1.406
 8C0  C15  C16  single    1.551  0.020  1.551
 8C0  O39  C21  single    1.409  0.020  1.409
 8C0  C23  C16  single    1.550  0.020  1.550
 8C0  C23  C12  single    1.531  0.020  1.531
 8C0  C11  C12  single    1.529  0.020  1.529
 8C0  C20  C21  single    1.525  0.020  1.525
 8C0  C20  C19  single    1.525  0.020  1.525
 8C0  C16  C17  single    1.537  0.020  1.537
 8C0  C21  C29  single    1.512  0.020  1.512
 8C0  C17  C18  single    1.549  0.020  1.549
 8C0  C17  C41  single    1.528  0.020  1.528
 8C0  C18  C19  single    1.535  0.020  1.535
 8C0  C18  C25  single    1.532  0.020  1.532
 8C0  C29  C34  aromatic  1.388  0.020  1.388
 8C0  C29  C30  aromatic  1.394  0.020  1.394
 8C0  C25  C26  single    1.526  0.020  1.526
 8C0  C34  C33  aromatic  1.388  0.020  1.388
 8C0  C26  C27  single    1.524  0.020  1.524
 8C0  C30  C31  aromatic  1.385  0.020  1.385
 8C0  C28  C27  single    1.522  0.020  1.522
 8C0  C33  C32  aromatic  1.391  0.020  1.391
 8C0  C31  C32  aromatic  1.394  0.020  1.394
 8C0  C32  O38  single    1.350  0.020  1.350
 8C0  O38  H1   single    0.850  0.020  0.980
 8C0  C31  H2   single    0.930  0.020  1.080
 8C0  C30  H3   single    0.930  0.020  1.080
 8C0  C33  H4   single    0.930  0.020  1.080
 8C0  C34  H5   single    0.930  0.020  1.080
 8C0  C21  H6   single    0.970  0.020  1.090
 8C0  C40  H7   single    0.970  0.020  1.090
 8C0  C40  H8   single    0.970  0.020  1.090
 8C0  C40  H9   single    0.970  0.020  1.090
 8C0  C20  H10  single    0.970  0.020  1.090
 8C0  C20  H11  single    0.970  0.020  1.090
 8C0  C19  H12  single    0.970  0.020  1.090
 8C0  C19  H13  single    0.970  0.020  1.090
 8C0  C18  H14  single    0.970  0.020  1.090
 8C0  C25  H15  single    0.970  0.020  1.090
 8C0  C25  H16  single    0.970  0.020  1.090
 8C0  C26  H17  single    0.970  0.020  1.090
 8C0  C26  H18  single    0.970  0.020  1.090
 8C0  C27  H19  single    0.970  0.020  1.090
 8C0  C27  H20  single    0.970  0.020  1.090
 8C0  C28  H21  single    0.970  0.020  1.090
 8C0  C28  H22  single    0.970  0.020  1.090
 8C0  C28  H23  single    0.970  0.020  1.090
 8C0  C17  H24  single    0.970  0.020  1.090
 8C0  C41  H25  single    0.970  0.020  1.090
 8C0  C41  H26  single    0.970  0.020  1.090
 8C0  C41  H27  single    0.970  0.020  1.090
 8C0  C16  H28  single    0.970  0.020  1.090
 8C0  C15  H29  single    0.970  0.020  1.090
 8C0  C15  H30  single    0.970  0.020  1.090
 8C0  C24  H31  single    0.970  0.020  1.090
 8C0  C24  H32  single    0.970  0.020  1.090
 8C0  C24  H33  single    0.970  0.020  1.090
 8C0  C12  H34  single    0.970  0.020  1.090
 8C0  C12  H35  single    0.970  0.020  1.090
 8C0  C11  H36  single    0.970  0.020  1.090
 8C0  C11  H37  single    0.970  0.020  1.090
 8C0  C10  H38  single    0.970  0.020  1.090
 8C0  C10  H39  single    0.970  0.020  1.090
 8C0  C22  H40  single    0.970  0.020  1.090
 8C0  C14  H41  single    0.970  0.020  1.090
 8C0  C14  H42  single    0.970  0.020  1.090
 8C0  C8   H43  single    0.930  0.020  1.080
 8C0  C7   H44  single    0.930  0.020  1.080
 8C0  C1   H45  single    0.970  0.020  1.090
 8C0  C1   H46  single    0.970  0.020  1.090
 8C0  C5   H47  single    0.970  0.020  1.090
 8C0  C5   H48  single    0.970  0.020  1.090
 8C0  C4   H49  single    0.970  0.020  1.090
 8C0  O37  H50  single    0.850  0.020  0.980
 8C0  C36  H51  single    0.930  0.020  1.080
 8C0  C36  H52  single    0.930  0.020  1.080
 8C0  C2   H53  single    0.970  0.020  1.090
 8C0  O35  H54  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
 8C0  H1   O38  C32  110.29  3.000
 8C0  C33  C32  C31  119.35  3.000
 8C0  C31  C32  O38  117.93  3.000
 8C0  C33  C32  O38  122.72  3.000
 8C0  H2   C31  C30  120.34  3.000
 8C0  H2   C31  C32  119.66  3.000
 8C0  C30  C31  C32  119.99  3.000
 8C0  H3   C30  C29  119.93  3.000
 8C0  H3   C30  C31  118.78  3.000
 8C0  C29  C30  C31  121.29  3.000
 8C0  H4   C33  C34  119.80  3.000
 8C0  H4   C33  C32  120.34  3.000
 8C0  C34  C33  C32  119.86  3.000
 8C0  H5   C34  C29  119.60  3.000
 8C0  H5   C34  C33  118.93  3.000
 8C0  C29  C34  C33  121.47  3.000
 8C0  C21  C29  C34  120.74  3.000
 8C0  C34  C29  C30  118.04  3.000
 8C0  C21  C29  C30  121.20  3.000
 8C0  H6   C21  C20  108.00  3.000
 8C0  H6   C21  O39  109.54  3.000
 8C0  C20  C21  O39  108.26  3.000
 8C0  H6   C21  C29  107.90  3.000
 8C0  C20  C21  C29  111.09  3.000
 8C0  O39  C21  C29  111.98  3.000
 8C0  C40  O39  C21  113.62  3.000
 8C0  H9   C40  H8   108.30  3.000
 8C0  H9   C40  H7   108.43  3.000
 8C0  H8   C40  H7   107.88  3.000
 8C0  H9   C40  O39  107.83  3.000
 8C0  H8   C40  O39  112.56  3.000
 8C0  H7   C40  O39  111.71  3.000
 8C0  H11  C20  H10  106.06  3.000
 8C0  H11  C20  C19  110.45  3.000
 8C0  H10  C20  C19  110.47  3.000
 8C0  H11  C20  C21  107.09  3.000
 8C0  H10  C20  C21  109.10  3.000
 8C0  C19  C20  C21  113.35  3.000
 8C0  H13  C19  H12  105.68  3.000
 8C0  H13  C19  C18  108.27  3.000
 8C0  H12  C19  C18  110.26  3.000
 8C0  H13  C19  C20  108.27  3.000
 8C0  H12  C19  C20  109.08  3.000
 8C0  C18  C19  C20  114.87  3.000
 8C0  H14  C18  C17  107.11  3.000
 8C0  H14  C18  C25  106.95  3.000
 8C0  C17  C18  C25  112.46  3.000
 8C0  H14  C18  C19  106.04  3.000
 8C0  C25  C18  C19  110.83  3.000
 8C0  C17  C18  C19  112.98  3.000
 8C0  H16  C25  H15  105.95  3.000
 8C0  H16  C25  C26  108.95  3.000
 8C0  H15  C25  C26  107.87  3.000
 8C0  H16  C25  C18  109.88  3.000
 8C0  H15  C25  C18  108.89  3.000
 8C0  C26  C25  C18  114.91  3.000
 8C0  H18  C26  H17  106.17  3.000
 8C0  H18  C26  C27  109.23  3.000
 8C0  H17  C26  C27  108.71  3.000
 8C0  H18  C26  C25  109.47  3.000
 8C0  H17  C26  C25  110.50  3.000
 8C0  C27  C26  C25  112.57  3.000
 8C0  H20  C27  H19  106.03  3.000
 8C0  H20  C27  C28  109.59  3.000
 8C0  H19  C27  C28  109.59  3.000
 8C0  H20  C27  C26  109.23  3.000
 8C0  H19  C27  C26  109.27  3.000
 8C0  C28  C27  C26  112.90  3.000
 8C0  H23  C28  H22  107.46  3.000
 8C0  H23  C28  H21  107.59  3.000
 8C0  H22  C28  H21  107.64  3.000
 8C0  H23  C28  C27  111.11  3.000
 8C0  H22  C28  C27  111.21  3.000
 8C0  H21  C28  C27  111.64  3.000
 8C0  H24  C17  C16  105.96  3.000
 8C0  H24  C17  C41  107.57  3.000
 8C0  C16  C17  C41  113.18  3.000
 8C0  H24  C17  C18  106.30  3.000
 8C0  C41  C17  C18  111.43  3.000
 8C0  C16  C17  C18  111.91  3.000
 8C0  H27  C41  H26  106.58  3.000
 8C0  H27  C41  H25  107.49  3.000
 8C0  H26  C41  H25  107.54  3.000
 8C0  H27  C41  C17  111.45  3.000
 8C0  H26  C41  C17  111.56  3.000
 8C0  H25  C41  C17  111.94  3.000
 8C0  H28  C16  C23  105.28  3.000
 8C0  H28  C16  C15  108.16  3.000
 8C0  C23  C16  C15  103.80  3.000
 8C0  H28  C16  C17  108.47  3.000
 8C0  C23  C16  C17  118.42  3.000
 8C0  C15  C16  C17  112.13  3.000
 8C0  H30  C15  H29  106.19  3.000
 8C0  H30  C15  C14  110.62  3.000
 8C0  H29  C15  C14  111.37  3.000
 8C0  H30  C15  C16  110.62  3.000
 8C0  H29  C15  C16  110.80  3.000
 8C0  C14  C15  C16  107.29  3.000
 8C0  C22  C23  C12  107.26  3.000
 8C0  C12  C23  C24  110.74  3.000
 8C0  C22  C23  C24  111.01  3.000
 8C0  C12  C23  C16  115.83  3.000
 8C0  C22  C23  C16   99.86  3.000
 8C0  C24  C23  C16  111.53  3.000
 8C0  H33  C24  H32  106.79  3.000
 8C0  H33  C24  H31  107.21  3.000
 8C0  H32  C24  H31  107.22  3.000
 8C0  H33  C24  C23  112.46  3.000
 8C0  H32  C24  C23  111.74  3.000
 8C0  H31  C24  C23  111.13  3.000
 8C0  H35  C12  H34  106.22  3.000
 8C0  H35  C12  C11  109.44  3.000
 8C0  H34  C12  C11  108.84  3.000
 8C0  H35  C12  C23  108.52  3.000
 8C0  H34  C12  C23  111.71  3.000
 8C0  C11  C12  C23  111.93  3.000
 8C0  H37  C11  H36  106.05  3.000
 8C0  H37  C11  C10  109.02  3.000
 8C0  H36  C11  C10  109.38  3.000
 8C0  H37  C11  C12  109.47  3.000
 8C0  H36  C11  C12  109.81  3.000
 8C0  C10  C11  C12  112.89  3.000
 8C0  H39  C10  H38  106.26  3.000
 8C0  H39  C10  C9   107.57  3.000
 8C0  H38  C10  C9   112.39  3.000
 8C0  H39  C10  C11  108.32  3.000
 8C0  H38  C10  C11  109.79  3.000
 8C0  C9   C10  C11  112.23  3.000
 8C0  H40  C22  C9   106.16  3.000
 8C0  H40  C22  C14  106.92  3.000
 8C0  C9   C22  C14  120.94  3.000
 8C0  H40  C22  C23  104.82  3.000
 8C0  C14  C22  C23  104.19  3.000
 8C0  C9   C22  C23  112.64  3.000
 8C0  H42  C14  H41  106.74  3.000
 8C0  H42  C14  C22  111.18  3.000
 8C0  H41  C14  C22  112.26  3.000
 8C0  H42  C14  C15  110.42  3.000
 8C0  H41  C14  C15  112.80  3.000
 8C0  C22  C14  C15  103.53  3.000
 8C0  C8   C9   C22  123.13  3.000
 8C0  C22  C9   C10  111.42  3.000
 8C0  C8   C9   C10  125.44  3.000
 8C0  H43  C8   C7   116.52  3.000
 8C0  H43  C8   C9   117.33  3.000
 8C0  C7   C8   C9   126.14  3.000
 8C0  H44  C7   C6   116.41  3.000
 8C0  H44  C7   C8   116.80  3.000
 8C0  C6   C7   C8   126.79  3.000
 8C0  C5   C6   C1   113.73  3.000
 8C0  C1   C6   C7   121.05  3.000
 8C0  C5   C6   C7   125.21  3.000
 8C0  H46  C1   H45  107.03  3.000
 8C0  H46  C1   C2   110.00  3.000
 8C0  H45  C1   C2   107.24  3.000
 8C0  H46  C1   C6   111.36  3.000
 8C0  H45  C1   C6   109.92  3.000
 8C0  C2   C1   C6   111.13  3.000
 8C0  H48  C5   H47  107.41  3.000
 8C0  H48  C5   C4   108.13  3.000
 8C0  H47  C5   C4   109.12  3.000
 8C0  H48  C5   C6   109.42  3.000
 8C0  H47  C5   C6   112.06  3.000
 8C0  C4   C5   C6   110.58  3.000
 8C0  H49  C4   C3   107.92  3.000
 8C0  H49  C4   O37  110.49  3.000
 8C0  C3   C4   O37  113.80  3.000
 8C0  H49  C4   C5   107.26  3.000
 8C0  C3   C4   C5   109.25  3.000
 8C0  O37  C4   C5   107.92  3.000
 8C0  H50  O37  C4   108.40  3.000
 8C0  C2   C3   C36  121.64  3.000
 8C0  C2   C3   C4   114.35  3.000
 8C0  C36  C3   C4   123.95  3.000
 8C0  H52  C36  H51  116.36  3.000
 8C0  H52  C36  C3   120.86  3.000
 8C0  H51  C36  C3   122.78  3.000
 8C0  H53  C2   O35  110.90  3.000
 8C0  H53  C2   C3   108.80  3.000
 8C0  O35  C2   C3   111.62  3.000
 8C0  H53  C2   C1   108.85  3.000
 8C0  O35  C2   C1   107.51  3.000
 8C0  C3   C2   C1   109.10  3.000
 8C0  H54  O35  C2   107.96  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
 8C0  CONST_01  C29  C34  C33  C32     0.00   0.0  0
 8C0  CONST_02  C29  C30  C31  C32     0.00   0.0  0
 8C0  CONST_03  C34  C29  C30  C31     0.00   0.0  0
 8C0  CONST_04  C34  C33  C32  C31     0.00   0.0  0
 8C0  CONST_05  C33  C34  C29  C30     0.00   0.0  0
 8C0  CONST_06  C33  C32  C31  C30     0.00   0.0  0
 8C0  CONST_07  C34  C33  C32  O38   180.00   0.0  0
 8C0  CONST_08  C30  C31  C32  O38   180.00   0.0  0
 8C0  CONST_09  C21  C29  C30  C31   180.00   0.0  0
 8C0  CONST_10  C21  C29  C34  C33   180.00   0.0  0
 8C0  CONST_11  H5   C34  C33  C32   180.00   0.0  0
 8C0  CONST_12  H3   C30  C31  C32   180.00   0.0  0
 8C0  CONST_13  H4   C33  C32  C31   180.00   0.0  0
 8C0  CONST_14  H2   C31  C32  C33   180.00   0.0  0
 8C0  Var_01    C22  C14  C15  C16    10.92  30.0  1
 8C0  Var_02    C10  C11  C12  C23   -53.25  30.0  1
 8C0  Var_03    C9   C10  C11  C12    49.74  30.0  1
 8C0  Var_04    C22  C9   C10  C11   -51.74  30.0  1
 8C0  Var_05    C4   C5   C6   C1     55.21  30.0  1
 8C0  Var_06    C2   C1   C6   C5    -55.31  30.0  1
 8C0  Var_07    C7   C8   C9   C10    -1.80  30.0  2
 8C0  Var_08    C6   C7   C8   C9    175.93  30.0  1
 8C0  Var_09    C5   C6   C7   C8     -1.94  30.0  2
 8C0  Var_10    H51  C36  C3   C4     -0.49  30.0  2
 8C0  Var_11    C18  C19  C20  C21   172.93  30.0  3
 8C0  Var_12    C27  C26  C25  C18   171.19  30.0  3
 8C0  Var_13    C28  C27  C26  C25   179.87  30.0  3
 8C0  Var_14    H7   C40  O39  C21   -58.23  30.0  3
 8C0  Var_15    H21  C28  C27  C26  -179.12  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
 8C0  chir_01  C21  O39  C20  C29  negativ
 8C0  chir_02  C18  C17  C19  C25  positiv
 8C0  chir_03  C17  C41  C18  C16  positiv
 8C0  chir_04  C16  C17  C23  C15  positiv
 8C0  chir_05  C23  C22  C16  C12  negativ
 8C0  chir_06  C22  C9   C14  C23  positiv
 8C0  chir_07  C4   O37  C5   C3   positiv
 8C0  chir_08  C2   O35  C3   C1   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
 8C0  plan-1  O38  0.020
 8C0  plan-1  C32  0.020
 8C0  plan-1  C31  0.020
 8C0  plan-1  C30  0.020
 8C0  plan-1  C33  0.020
 8C0  plan-1  C34  0.020
 8C0  plan-1  C29  0.020
 8C0  plan-1  C21  0.020
 8C0  plan-1  H2   0.020
 8C0  plan-1  H3   0.020
 8C0  plan-1  H4   0.020
 8C0  plan-1  H5   0.020

