# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 07:05:34 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: "(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CC#C[C@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5C(\CCC[C@]45C)=C\C=C/6C[C@@H](O)C[C@H](O)C/6=C
#
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
 8J3  8J3  "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol"
  ligand  88  38  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8J3
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
 8J3  C01  C  CH1   0   0.072  -7.7096  -1.9017   1.9486
 8J3  O01  O  OH1   0  -0.674  -8.8300  -2.1655   2.7676
 8J3  C02  C  CH2   0  -0.489  -7.9107  -2.6551   0.6419
 8J3  C03  C  CH1   0  -0.030  -6.7768  -2.4072  -0.3431
 8J3  C04  C  C     0   0.066  -6.5707  -0.9247  -0.5557
 8J3  C05  C  C     0   0.101  -6.4489  -0.1375   0.6858
 8J3  C06  C  C1    0  -0.302  -5.4526   0.7248   0.9520
 8J3  C07  C  C1    0  -0.363  -4.2990   0.9874   0.1122
 8J3  C08  C  C     0   0.155  -3.3725   1.9379   0.3122
 8J3  C09  C  CH2   0  -0.505  -3.3899   2.9568   1.4188
 8J3  C10  C  CH2   0  -0.532  -7.5518  -0.4035   1.6748
 8J3  C11  C  CH2   0  -0.436  -2.0621   2.9982   2.1838
 8J3  C12  C  CH2   0  -0.417  -0.8458   3.1055   1.2631
 8J3  C13  C  CT    0  -0.068  -0.8461   2.0125   0.1916
 8J3  C14  C  CH1   0  -0.243  -2.1856   2.1217  -0.5791
 8J3  C15  C  CH2   0  -0.453  -1.9859   1.2473  -1.8061
 8J3  C16  C  CH2   0  -0.451  -0.5007   1.4549  -2.1608
 8J3  O02  O  OH1   0  -0.664  -5.6065  -2.9926   0.1965
 8J3  C39  C  C2    0  -0.583  -6.5443  -0.3979  -1.7788
 8J3  C18  C  CH3   0  -0.675  -0.6818   0.6282   0.8228
 8J3  C17  C  CH1   0  -0.171   0.1520   2.2129  -0.9742
 8J3  C20  C  CH1   0  -0.243   1.6151   1.8163  -0.7511
 8J3  C21  C  CH3   0  -0.674   2.2618   2.5194   0.4375
 8J3  C22  C  CH2   0  -0.614   2.4230   2.1105  -2.0333
 8J3  C23  C  CSP   0   0.064   3.8014   1.6451  -1.9435
 8J3  C24  C  CSP   0   0.063   4.9264   1.2363  -1.8089
 8J3  C25  C  CH1   0  -0.101   6.2920   0.7373  -1.5945
 8J3  O03  O  OH1   0  -0.657   6.9215   0.4254  -2.8182
 8J3  C29  C  CT    0  -0.130   6.3235  -0.4197  -0.5726
 8J3  C34  C  CH2   0  -0.417   5.7020   0.0491   0.7509
 8J3  C37  C  CH2   0  -0.428   5.5537  -1.6478  -1.0757
 8J3  C35  C  CH1   0  -0.242   5.6073  -2.7667  -0.0320
 8J3  C38  C  CH2   0  -0.420   4.9776  -2.2787   1.2740
 8J3  C33  C  CH1   0  -0.243   5.7536  -1.0669   1.7954
 8J3  C32  C  CH2   0  -0.418   7.2082  -1.4619   2.0514
 8J3  C36  C  CH2   0  -0.419   7.0637  -3.1601   0.2234
 8J3  C31  C  CH1   0  -0.249   7.8358  -1.9452   0.7431
 8J3  C30  C  CH2   0  -0.403   7.7796  -0.8265  -0.3006
 8J3  H1   H  HCH1  0   0.206  -6.7916  -2.2610   2.4319
 8J3  H2   H  HOH1  0   0.449  -8.6645  -1.7820   3.6344
 8J3  H3   H  HCH2  0   0.250  -8.0057  -3.7283   0.8293
 8J3  H4   H  HCH2  0   0.237  -8.8465  -2.3271   0.1777
 8J3  H5   H  HCH1  0   0.226  -7.0362  -2.8707  -1.3045
 8J3  H6   H  H     0   0.233  -5.5027   1.2464   1.9032
 8J3  H7   H  H     0   0.232  -4.1839   0.3375  -0.7478
 8J3  H8   H  HCH2  0   0.232  -3.5613   3.9420   0.9671
 8J3  H9   H  HCH2  0   0.244  -4.2112   2.7977   2.1173
 8J3  H10  H  HCH2  0   0.236  -8.5031  -0.0349   1.2711
 8J3  H11  H  HCH2  0   0.244  -7.3635   0.1333   2.6086
 8J3  H12  H  HCH2  0   0.234  -2.0733   3.8455   2.8731
 8J3  H13  H  HCH2  0   0.222  -1.9784   2.1027   2.8053
 8J3  H14  H  HCH2  0   0.213  -0.8514   4.0811   0.7624
 8J3  H15  H  HCH2  0   0.232   0.0587   3.0766   1.8720
 8J3  H16  H  HCH1  0   0.232  -2.2286   3.1650  -0.9324
 8J3  H17  H  HCH2  0   0.221  -2.1840   0.1968  -1.5826
 8J3  H18  H  HCH2  0   0.236  -2.6556   1.5250  -2.6215
 8J3  H19  H  HCH2  0   0.226  -0.0069   0.4944  -2.3315
 8J3  H20  H  HCH2  0   0.235  -0.3937   2.0211  -3.0871
 8J3  H21  H  HOH1  0   0.449  -4.8736  -2.8000  -0.3969
 8J3  H22  H  H     0   0.244  -6.6607  -1.0177  -2.6602
 8J3  H23  H  H     0   0.245  -6.4219   0.6652  -1.9421
 8J3  H24  H  HCH3  0   0.229   0.2538   0.5624   1.3817
 8J3  H25  H  HCH3  0   0.236  -1.4876   0.4037   1.5221
 8J3  H26  H  HCH3  0   0.233  -0.6699  -0.1703   0.0797
 8J3  H27  H  HCH1  0   0.215   0.1397   3.2874  -1.2064
 8J3  H28  H  HCH1  0   0.224   1.6615   0.7343  -0.5808
 8J3  H29  H  HCH3  0   0.232   1.8561   2.1732   1.3858
 8J3  H30  H  HCH3  0   0.244   3.3356   2.3308   0.4658
 8J3  H31  H  HCH3  0   0.218   2.1172   3.6008   0.3849
 8J3  H32  H  HCH2  0   0.278   1.9512   1.6377  -2.8975
 8J3  H33  H  HCH2  0   0.256   2.4099   3.1882  -2.2285
 8J3  H34  H  HCH1  0   0.251   6.8851   1.5560  -1.1683
 8J3  H35  H  HOH1  0   0.447   6.4217  -0.2747  -3.2514
 8J3  H36  H  HCH2  0   0.220   6.2397   0.9334   1.1128
 8J3  H37  H  HCH2  0   0.241   4.6638   0.3550   0.5930
 8J3  H38  H  HCH2  0   0.234   4.5127  -1.3795  -1.2836
 8J3  H39  H  HCH2  0   0.218   5.9838  -2.0140  -2.0153
 8J3  H40  H  HCH1  0   0.224   5.0519  -3.6320  -0.4064
 8J3  H41  H  HCH2  0   0.220   3.9283  -2.0112   1.1119
 8J3  H42  H  HCH2  0   0.223   4.9873  -3.0819   2.0180
 8J3  H43  H  HCH1  0   0.223   5.2983  -0.7112   2.7245
 8J3  H44  H  HCH2  0   0.220   7.7687  -0.6077   2.4449
 8J3  H45  H  HCH2  0   0.221   7.2609  -2.2499   2.8101
 8J3  H46  H  HCH2  0   0.222   7.1112  -3.9776   0.9506
 8J3  H47  H  HCH2  0   0.221   7.5228  -3.5308  -0.6989
 8J3  H48  H  HCH1  0   0.223   8.8805  -2.2208   0.9155
 8J3  H49  H  HCH2  0   0.226   8.2595  -1.1599  -1.2252
 8J3  H50  H  HCH2  0   0.219   8.3447   0.0442   0.0533

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
 8J3  O02  C03  single  1.415  0.020  1.415
 8J3  C02  C03  single  1.522  0.020  1.522
 8J3  C02  C01  single  1.522  0.020  1.522
 8J3  C03  C04  single  1.512  0.020  1.512
 8J3  C01  O01  single  1.413  0.020  1.413
 8J3  C01  C10  single  1.531  0.020  1.531
 8J3  C04  C39  double  1.332  0.020  1.332
 8J3  C04  C05  single  1.475  0.020  1.475
 8J3  C10  C05  single  1.505  0.020  1.505
 8J3  C05  C06  double  1.344  0.020  1.344
 8J3  C06  C07  single  1.451  0.020  1.451
 8J3  C07  C08  double  1.342  0.020  1.342
 8J3  C08  C09  single  1.504  0.020  1.504
 8J3  C08  C14  single  1.496  0.020  1.496
 8J3  C18  C13  single  1.530  0.020  1.530
 8J3  C15  C14  single  1.520  0.020  1.520
 8J3  C15  C16  single  1.541  0.020  1.541
 8J3  C09  C11  single  1.533  0.020  1.533
 8J3  C14  C13  single  1.549  0.020  1.549
 8J3  C38  C33  single  1.531  0.020  1.531
 8J3  C38  C35  single  1.530  0.020  1.530
 8J3  C16  C17  single  1.552  0.020  1.552
 8J3  C11  C12  single  1.529  0.020  1.529
 8J3  C13  C17  single  1.548  0.020  1.548
 8J3  C13  C12  single  1.531  0.020  1.531
 8J3  C33  C34  single  1.529  0.020  1.529
 8J3  C33  C32  single  1.529  0.020  1.529
 8J3  C34  C29  single  1.535  0.020  1.535
 8J3  C17  C20  single  1.532  0.020  1.532
 8J3  O03  C25  single  1.411  0.020  1.411
 8J3  C35  C37  single  1.531  0.020  1.531
 8J3  C35  C36  single  1.530  0.020  1.530
 8J3  C20  C22  single  1.544  0.020  1.544
 8J3  C20  C21  single  1.525  0.020  1.525
 8J3  C37  C29  single  1.534  0.020  1.534
 8J3  C32  C31  single  1.529  0.020  1.529
 8J3  C29  C25  single  1.544  0.020  1.544
 8J3  C29  C30  single  1.536  0.020  1.536
 8J3  C22  C23  single  1.458  0.020  1.458
 8J3  C23  C24  triple  1.205  0.020  1.205
 8J3  C24  C25  single  1.470  0.020  1.470
 8J3  C36  C31  single  1.530  0.020  1.530
 8J3  C31  C30  single  1.531  0.020  1.531
 8J3  C01  H1   single  0.970  0.020  1.090
 8J3  O01  H2   single  0.850  0.020  0.980
 8J3  C02  H3   single  0.970  0.020  1.090
 8J3  C02  H4   single  0.970  0.020  1.090
 8J3  C03  H5   single  0.970  0.020  1.090
 8J3  C06  H6   single  0.930  0.020  1.080
 8J3  C07  H7   single  0.930  0.020  1.080
 8J3  C09  H8   single  0.970  0.020  1.090
 8J3  C09  H9   single  0.970  0.020  1.090
 8J3  C10  H10  single  0.970  0.020  1.090
 8J3  C10  H11  single  0.970  0.020  1.090
 8J3  C11  H12  single  0.970  0.020  1.090
 8J3  C11  H13  single  0.970  0.020  1.090
 8J3  C12  H14  single  0.970  0.020  1.090
 8J3  C12  H15  single  0.970  0.020  1.090
 8J3  C14  H16  single  0.970  0.020  1.090
 8J3  C15  H17  single  0.970  0.020  1.090
 8J3  C15  H18  single  0.970  0.020  1.090
 8J3  C16  H19  single  0.970  0.020  1.090
 8J3  C16  H20  single  0.970  0.020  1.090
 8J3  O02  H21  single  0.850  0.020  0.980
 8J3  C39  H22  single  0.930  0.020  1.080
 8J3  C39  H23  single  0.930  0.020  1.080
 8J3  C18  H24  single  0.970  0.020  1.090
 8J3  C18  H25  single  0.970  0.020  1.090
 8J3  C18  H26  single  0.970  0.020  1.090
 8J3  C17  H27  single  0.970  0.020  1.090
 8J3  C20  H28  single  0.970  0.020  1.090
 8J3  C21  H29  single  0.970  0.020  1.090
 8J3  C21  H30  single  0.970  0.020  1.090
 8J3  C21  H31  single  0.970  0.020  1.090
 8J3  C22  H32  single  0.970  0.020  1.090
 8J3  C22  H33  single  0.970  0.020  1.090
 8J3  C25  H34  single  0.970  0.020  1.090
 8J3  O03  H35  single  0.850  0.020  0.980
 8J3  C34  H36  single  0.970  0.020  1.090
 8J3  C34  H37  single  0.970  0.020  1.090
 8J3  C37  H38  single  0.970  0.020  1.090
 8J3  C37  H39  single  0.970  0.020  1.090
 8J3  C35  H40  single  0.970  0.020  1.090
 8J3  C38  H41  single  0.970  0.020  1.090
 8J3  C38  H42  single  0.970  0.020  1.090
 8J3  C33  H43  single  0.970  0.020  1.090
 8J3  C32  H44  single  0.970  0.020  1.090
 8J3  C32  H45  single  0.970  0.020  1.090
 8J3  C36  H46  single  0.970  0.020  1.090
 8J3  C36  H47  single  0.970  0.020  1.090
 8J3  C31  H48  single  0.970  0.020  1.090
 8J3  C30  H49  single  0.970  0.020  1.090
 8J3  C30  H50  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
 8J3  H1   C01  C10  108.22  3.000
 8J3  H1   C01  C02  109.06  3.000
 8J3  C10  C01  C02  110.15  3.000
 8J3  H1   C01  O01  110.29  3.000
 8J3  C10  C01  O01  111.60  3.000
 8J3  C02  C01  O01  107.49  3.000
 8J3  H2   O01  C01  108.14  3.000
 8J3  H4   C02  H3   107.01  3.000
 8J3  H4   C02  C03  108.28  3.000
 8J3  H3   C02  C03  109.59  3.000
 8J3  H4   C02  C01  109.19  3.000
 8J3  H3   C02  C01  110.50  3.000
 8J3  C03  C02  C01  112.12  3.000
 8J3  H5   C03  O02  110.76  3.000
 8J3  H5   C03  C04  108.83  3.000
 8J3  O02  C03  C04  110.27  3.000
 8J3  H5   C03  C02  108.76  3.000
 8J3  C04  C03  C02  110.62  3.000
 8J3  O02  C03  C02  107.57  3.000
 8J3  C39  C04  C05  124.06  3.000
 8J3  C05  C04  C03  114.59  3.000
 8J3  C39  C04  C03  121.31  3.000
 8J3  C10  C05  C06  121.75  3.000
 8J3  C06  C05  C04  124.76  3.000
 8J3  C10  C05  C04  113.47  3.000
 8J3  H6   C06  C07  117.18  3.000
 8J3  H6   C06  C05  116.57  3.000
 8J3  C07  C06  C05  126.21  3.000
 8J3  H7   C07  C08  118.00  3.000
 8J3  H7   C07  C06  115.79  3.000
 8J3  C08  C07  C06  126.20  3.000
 8J3  C14  C08  C09  111.36  3.000
 8J3  C14  C08  C07  123.09  3.000
 8J3  C09  C08  C07  125.54  3.000
 8J3  H9   C09  H8   106.09  3.000
 8J3  H9   C09  C11  109.68  3.000
 8J3  H8   C09  C11  108.45  3.000
 8J3  H9   C09  C08  112.42  3.000
 8J3  H8   C09  C08  107.89  3.000
 8J3  C11  C09  C08  112.05  3.000
 8J3  H11  C10  H10  107.37  3.000
 8J3  H11  C10  C05  110.39  3.000
 8J3  H10  C10  C05  109.53  3.000
 8J3  H11  C10  C01  110.20  3.000
 8J3  H10  C10  C01  107.76  3.000
 8J3  C05  C10  C01  111.46  3.000
 8J3  H13  C11  H12  106.10  3.000
 8J3  H13  C11  C12  109.80  3.000
 8J3  H12  C11  C12  109.49  3.000
 8J3  H13  C11  C09  109.15  3.000
 8J3  H12  C11  C09  109.09  3.000
 8J3  C12  C11  C09  112.98  3.000
 8J3  H15  C12  H14  106.42  3.000
 8J3  H15  C12  C13  111.84  3.000
 8J3  H14  C12  C13  108.40  3.000
 8J3  H15  C12  C11  108.76  3.000
 8J3  H14  C12  C11  109.46  3.000
 8J3  C13  C12  C11  111.79  3.000
 8J3  C17  C13  C18  111.01  3.000
 8J3  C17  C13  C14  100.00  3.000
 8J3  C18  C13  C14  111.21  3.000
 8J3  C17  C13  C12  115.77  3.000
 8J3  C14  C13  C12  107.34  3.000
 8J3  C18  C13  C12  110.93  3.000
 8J3  H16  C14  C15  106.91  3.000
 8J3  H16  C14  C13  105.07  3.000
 8J3  C15  C14  C13  104.33  3.000
 8J3  H16  C14  C08  106.04  3.000
 8J3  C13  C14  C08  112.40  3.000
 8J3  C15  C14  C08  120.97  3.000
 8J3  H18  C15  H17  106.64  3.000
 8J3  H18  C15  C16  112.66  3.000
 8J3  H17  C15  C16  110.58  3.000
 8J3  H18  C15  C14  112.10  3.000
 8J3  H17  C15  C14  111.37  3.000
 8J3  C16  C15  C14  103.59  3.000
 8J3  H20  C16  H19  106.20  3.000
 8J3  H20  C16  C17  110.76  3.000
 8J3  H19  C16  C17  111.00  3.000
 8J3  H20  C16  C15  111.10  3.000
 8J3  H19  C16  C15  110.66  3.000
 8J3  C17  C16  C15  107.17  3.000
 8J3  H21  O02  C03  108.17  3.000
 8J3  H23  C39  H22  116.82  3.000
 8J3  H23  C39  C04  121.95  3.000
 8J3  H22  C39  C04  121.23  3.000
 8J3  H26  C18  H25  107.11  3.000
 8J3  H26  C18  H24  107.17  3.000
 8J3  H25  C18  H24  107.01  3.000
 8J3  H26  C18  C13  112.49  3.000
 8J3  H25  C18  C13  111.81  3.000
 8J3  H24  C18  C13  110.96  3.000
 8J3  H27  C17  C20  107.13  3.000
 8J3  H27  C17  C16  108.13  3.000
 8J3  C20  C17  C16  112.74  3.000
 8J3  H27  C17  C13  106.16  3.000
 8J3  C20  C17  C13  118.20  3.000
 8J3  C16  C17  C13  103.97  3.000
 8J3  H28  C20  C22  107.16  3.000
 8J3  H28  C20  C21  108.42  3.000
 8J3  C22  C20  C21  109.73  3.000
 8J3  H28  C20  C17  108.57  3.000
 8J3  C21  C20  C17  113.52  3.000
 8J3  C22  C20  C17  109.23  3.000
 8J3  H31  C21  H30  107.63  3.000
 8J3  H31  C21  H29  107.92  3.000
 8J3  H30  C21  H29  106.82  3.000
 8J3  H31  C21  C20  111.27  3.000
 8J3  H30  C21  C20  110.98  3.000
 8J3  H29  C21  C20  111.99  3.000
 8J3  H33  C22  H32  106.25  3.000
 8J3  H33  C22  C23  109.66  3.000
 8J3  H32  C22  C23  108.60  3.000
 8J3  H33  C22  C20  109.22  3.000
 8J3  H32  C22  C20  110.40  3.000
 8J3  C23  C22  C20  112.51  3.000
 8J3  C24  C23  C22  180.00  3.000
 8J3  C25  C24  C23  180.00  3.000
 8J3  H34  C25  C29  106.92  3.000
 8J3  H34  C25  O03  105.11  3.000
 8J3  C29  C25  O03  113.53  3.000
 8J3  H34  C25  C24  107.80  3.000
 8J3  C29  C25  C24  111.71  3.000
 8J3  O03  C25  C24  111.29  3.000
 8J3  H35  O03  C25  108.62  3.000
 8J3  C30  C29  C37  108.77  3.000
 8J3  C30  C29  C34  108.18  3.000
 8J3  C37  C29  C34  108.90  3.000
 8J3  C30  C29  C25  109.57  3.000
 8J3  C37  C29  C25  111.87  3.000
 8J3  C34  C29  C25  109.48  3.000
 8J3  H37  C34  H36  106.71  3.000
 8J3  H37  C34  C33  109.56  3.000
 8J3  H36  C34  C33  110.28  3.000
 8J3  H37  C34  C29  110.19  3.000
 8J3  H36  C34  C29  109.40  3.000
 8J3  C33  C34  C29  110.62  3.000
 8J3  H39  C37  H38  106.99  3.000
 8J3  H39  C37  C35  109.05  3.000
 8J3  H38  C37  C35  109.99  3.000
 8J3  H39  C37  C29  110.58  3.000
 8J3  H38  C37  C29  110.07  3.000
 8J3  C35  C37  C29  110.11  3.000
 8J3  H40  C35  C36  109.69  3.000
 8J3  H40  C35  C38  109.59  3.000
 8J3  C36  C35  C38  109.35  3.000
 8J3  H40  C35  C37  109.08  3.000
 8J3  C36  C35  C37  109.58  3.000
 8J3  C38  C35  C37  109.54  3.000
 8J3  H42  C38  H41  106.76  3.000
 8J3  H42  C38  C33  110.17  3.000
 8J3  H41  C38  C33  110.05  3.000
 8J3  H42  C38  C35  110.03  3.000
 8J3  H41  C38  C35  110.24  3.000
 8J3  C33  C38  C35  109.55  3.000
 8J3  H43  C33  C32  109.74  3.000
 8J3  H43  C33  C38  109.62  3.000
 8J3  C32  C33  C38  109.57  3.000
 8J3  H43  C33  C34  109.18  3.000
 8J3  C32  C33  C34  109.57  3.000
 8J3  C38  C33  C34  109.14  3.000
 8J3  H45  C32  H44  106.72  3.000
 8J3  H45  C32  C31  110.21  3.000
 8J3  H44  C32  C31  110.12  3.000
 8J3  H45  C32  C33  110.34  3.000
 8J3  H44  C32  C33  110.23  3.000
 8J3  C31  C32  C33  109.20  3.000
 8J3  H47  C36  H46  106.76  3.000
 8J3  H47  C36  C31  110.08  3.000
 8J3  H46  C36  C31  110.20  3.000
 8J3  H47  C36  C35  110.21  3.000
 8J3  H46  C36  C35  110.12  3.000
 8J3  C31  C36  C35  109.44  3.000
 8J3  H48  C31  C30  109.06  3.000
 8J3  H48  C31  C36  109.59  3.000
 8J3  C30  C31  C36  109.27  3.000
 8J3  H48  C31  C32  109.67  3.000
 8J3  C30  C31  C32  109.71  3.000
 8J3  C36  C31  C32  109.53  3.000
 8J3  H50  C30  H49  106.78  3.000
 8J3  H50  C30  C31  109.95  3.000
 8J3  H49  C30  C31  109.72  3.000
 8J3  H50  C30  C29  109.59  3.000
 8J3  H49  C30  C29  110.30  3.000
 8J3  C31  C30  C29  110.43  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
 8J3  Var_01  C04  C05  C10  C01    51.97  30.0  1
 8J3  Var_02  C10  C05  C04  C03   -50.43  30.0  1
 8J3  Var_03  C12  C11  C09  C08    49.78  30.0  1
 8J3  Var_04  C13  C12  C11  C09   -53.07  30.0  1
 8J3  Var_05  C14  C08  C09  C11   -52.12  30.0  1
 8J3  Var_06  C17  C16  C15  C14    10.78  30.0  1
 8J3  Var_07  C07  C06  C05  C04    -3.20  30.0  2
 8J3  Var_08  C08  C07  C06  C05   173.09  30.0  2
 8J3  Var_09  C09  C08  C07  C06    -2.93  30.0  2
 8J3  Var_10  H22  C39  C04  C03    -0.57  30.0  2
 8J3  Var_11  H32  C22  C23  C24  -120.27  30.0  2

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
 8J3  chir_01  C01  C02  O01  C10  positiv
 8J3  chir_02  C03  O02  C02  C04  negativ
 8J3  chir_03  C13  C14  C17  C12  negativ
 8J3  chir_04  C14  C08  C15  C13  positiv
 8J3  chir_05  C17  C20  C13  C16  positiv
 8J3  chir_06  C20  C17  C22  C21  negativ
 8J3  chir_07  C25  O03  C29  C24  positiv
 8J3  chir_08  C29  C30  C37  C34  negativ
 8J3  chir_09  C35  C36  C37  C38  positiv
 8J3  chir_10  C33  C32  C34  C38  negativ
 8J3  chir_11  C31  C30  C36  C32  positiv

