# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 04:37:23 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~{S})-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=C6/C[C@@H](O)C[C@H](O)C6=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
 8J0  8J0  "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-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_8J0
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
 8J0  C10  C  CH2   0  -0.533   7.9986  -0.5689  -1.0901
 8J0  O02  O  OH1   0  -0.664   6.4145  -2.4552   1.4895
 8J0  C03  C  CH1   0  -0.030   7.4806  -1.5365   1.6462
 8J0  C04  C  C     0   0.066   7.0557  -0.1620   1.1822
 8J0  C39  C  C2    0  -0.583   6.9096   0.8437   2.0435
 8J0  C02  C  CH2   0  -0.487   8.6532  -2.0485   0.8218
 8J0  C01  C  CH1   0   0.071   8.3718  -1.9933  -0.6722
 8J0  O01  O  OH1   0  -0.674   9.5315  -2.4463  -1.3397
 8J0  C05  C  C     0   0.101   6.8510  -0.0389  -0.2727
 8J0  C06  C  C1    0  -0.302   5.7477   0.4695  -0.8486
 8J0  C07  C  C1    0  -0.362   4.5502   0.9131  -0.1608
 8J0  C08  C  C     0   0.153   3.5112   1.5636  -0.7084
 8J0  C09  C  CH2   0  -0.504   3.4284   2.0298  -2.1364
 8J0  C11  C  CH2   0  -0.434   2.1255   1.5894  -2.8133
 8J0  C12  C  CH2   0  -0.419   0.8834   1.9175  -1.9846
 8J0  C13  C  CT    0  -0.057   0.9911   1.3594  -0.5634
 8J0  C18  C  CH3   0  -0.680   1.0204  -0.1726  -0.5805
 8J0  C14  C  CH1   0  -0.245   2.2858   1.9335   0.0662
 8J0  C15  C  CH2   0  -0.450   2.1687   1.5824   1.5408
 8J0  C16  C  CH2   0  -0.455   0.6600   1.7042   1.8256
 8J0  C17  C  CH1   0  -0.179  -0.0540   1.8721   0.4582
 8J0  C20  C  CH1   0  -0.242  -1.4446   1.2255   0.4472
 8J0  C21  C  CH3   0  -0.676  -2.1686   1.3623  -0.8879
 8J0  C22  C  CH2   0  -0.610  -2.3101   1.8370   1.5698
 8J0  C23  C  CSP   0   0.055  -3.5565   1.1060   1.7603
 8J0  C24  C  CSP   0   0.060  -4.5611   0.4536   1.8880
 8J0  C25  C  CH1   0  -0.097  -5.7883  -0.3438   2.0210
 8J0  O03  O  OH1   0  -0.657  -6.6786   0.2478   2.9421
 8J0  C29  C  CT    0  -0.130  -6.4277  -0.6420   0.6476
 8J0  C34  C  CH2   0  -0.429  -6.8377   0.6444  -0.0804
 8J0  C37  C  CH2   0  -0.422  -5.4240  -1.4112  -0.2230
 8J0  C35  C  CH1   0  -0.244  -6.0403  -1.7485  -1.5819
 8J0  C38  C  CH2   0  -0.418  -6.4358  -0.4515  -2.2913
 8J0  C33  C  CH1   0  -0.243  -7.4551   0.3069  -1.4395
 8J0  C32  C  CH2   0  -0.419  -8.6965  -0.5623  -1.2300
 8J0  C36  C  CH2   0  -0.418  -7.2820  -2.6176  -1.3788
 8J0  C31  C  CH1   0  -0.249  -8.2966  -1.8589  -0.5218
 8J0  C30  C  CH2   0  -0.404  -7.6751  -1.5193   0.8359
 8J0  H1   H  HCH2  0   0.236   8.8796   0.0690  -0.9450
 8J0  H2   H  HCH2  0   0.245   7.7501  -0.5401  -2.1549
 8J0  H3   H  HOH1  0   0.449   5.6524  -2.1159   1.9697
 8J0  H4   H  HCH1  0   0.225   7.7889  -1.4754   2.6986
 8J0  H5   H  H     0   0.244   7.0899   0.7056   3.1032
 8J0  H6   H  H     0   0.246   6.6188   1.8356   1.7218
 8J0  H7   H  HCH2  0   0.237   9.5282  -1.4317   1.0506
 8J0  H8   H  HCH2  0   0.250   8.8952  -3.0709   1.1259
 8J0  H9   H  HCH1  0   0.206   7.5217  -2.6504  -0.8988
 8J0  H10  H  HOH1  0   0.449   9.3359  -2.4940  -2.2807
 8J0  H11  H  H     0   0.234   5.7410   0.5106  -1.9335
 8J0  H12  H  H     0   0.232   4.4996   0.6773   0.8963
 8J0  H13  H  HCH2  0   0.232   3.4662   3.1263  -2.1353
 8J0  H14  H  HCH2  0   0.243   4.2817   1.6991  -2.7291
 8J0  H15  H  HCH2  0   0.233   2.0497   2.0706  -3.7911
 8J0  H16  H  HCH2  0   0.222   2.1676   0.5148  -3.0083
 8J0  H17  H  HCH2  0   0.212   0.7607   3.0056  -1.9276
 8J0  H18  H  HCH2  0   0.232   0.0007   1.5362  -2.5009
 8J0  H19  H  HCH3  0   0.237   1.9430  -0.5600  -1.0129
 8J0  H20  H  HCH3  0   0.233   0.9371  -0.5947   0.4221
 8J0  H21  H  HCH3  0   0.229   0.1922  -0.5749  -1.1669
 8J0  H22  H  HCH1  0   0.233   2.1836   3.0274  -0.0186
 8J0  H23  H  HCH2  0   0.221   2.5119   0.5629   1.7288
 8J0  H24  H  HCH2  0   0.236   2.7721   2.2377   2.1704
 8J0  H25  H  HCH2  0   0.226   0.2943   0.8105   2.3378
 8J0  H26  H  HCH2  0   0.237   0.4468   2.5453   2.4865
 8J0  H27  H  HCH1  0   0.215  -0.1904   2.9451   0.2630
 8J0  H28  H  HCH1  0   0.227  -1.3279   0.1614   0.6789
 8J0  H29  H  HCH3  0   0.232  -1.7185   0.7422  -1.6606
 8J0  H30  H  HCH3  0   0.244  -3.2126   1.0547  -0.8014
 8J0  H31  H  HCH3  0   0.220  -2.1551   2.3975  -1.2365
 8J0  H32  H  HCH2  0   0.278  -1.7632   1.8452   2.5154
 8J0  H33  H  HCH2  0   0.257  -2.5251   2.8843   1.3321
 8J0  H34  H  HCH1  0   0.252  -5.5164  -1.3096   2.4643
 8J0  H35  H  HOH1  0   0.447  -6.9077   1.1289   2.6277
 8J0  H36  H  HCH2  0   0.218  -7.5698   1.2044   0.5138
 8J0  H37  H  HCH2  0   0.235  -5.9703   1.2990  -0.2155
 8J0  H38  H  HCH2  0   0.243  -4.5144  -0.8196  -0.3646
 8J0  H39  H  HCH2  0   0.223  -5.1204  -2.3299   0.2924
 8J0  H40  H  HCH1  0   0.224  -5.3058  -2.2902  -2.1853
 8J0  H41  H  HCH2  0   0.218  -5.5502   0.1695  -2.4639
 8J0  H42  H  HCH2  0   0.223  -6.8608  -0.6749  -3.2752
 8J0  H43  H  HCH1  0   0.224  -7.7377   1.2356  -1.9444
 8J0  H44  H  HCH2  0   0.221  -9.4357  -0.0209  -0.6301
 8J0  H45  H  HCH2  0   0.222  -9.1689  -0.7864  -2.1922
 8J0  H46  H  HCH2  0   0.222  -7.7236  -2.8775  -2.3461
 8J0  H47  H  HCH2  0   0.220  -7.0075  -3.5597  -0.8936
 8J0  H48  H  HCH1  0   0.223  -9.1832  -2.4803  -0.3645
 8J0  H49  H  HCH2  0   0.219  -7.4035  -2.4393   1.3664
 8J0  H50  H  HCH2  0   0.227  -8.4113  -1.0006   1.4561

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
 8J0  C02  C03  single  1.522  0.020  1.522
 8J0  C02  C01  single  1.521  0.020  1.521
 8J0  O02  C03  single  1.416  0.020  1.416
 8J0  C03  C04  single  1.512  0.020  1.512
 8J0  C01  O01  single  1.413  0.020  1.413
 8J0  C01  C10  single  1.531  0.020  1.531
 8J0  C04  C39  double  1.332  0.020  1.332
 8J0  C04  C05  single  1.474  0.020  1.474
 8J0  C10  C05  single  1.505  0.020  1.505
 8J0  C05  C06  double  1.344  0.020  1.344
 8J0  C06  C07  single  1.450  0.020  1.450
 8J0  C07  C08  double  1.343  0.020  1.343
 8J0  C08  C09  single  1.504  0.020  1.504
 8J0  C08  C14  single  1.496  0.020  1.496
 8J0  C18  C13  single  1.532  0.020  1.532
 8J0  C15  C14  single  1.520  0.020  1.520
 8J0  C15  C16  single  1.540  0.020  1.540
 8J0  C09  C11  single  1.533  0.020  1.533
 8J0  C14  C13  single  1.550  0.020  1.550
 8J0  C11  C12  single  1.529  0.020  1.529
 8J0  C38  C33  single  1.530  0.020  1.530
 8J0  C38  C35  single  1.530  0.020  1.530
 8J0  C13  C12  single  1.531  0.020  1.531
 8J0  C13  C17  single  1.549  0.020  1.549
 8J0  C33  C34  single  1.530  0.020  1.530
 8J0  C33  C32  single  1.530  0.020  1.530
 8J0  C16  C17  single  1.552  0.020  1.552
 8J0  C34  C29  single  1.534  0.020  1.534
 8J0  C17  C20  single  1.534  0.020  1.534
 8J0  C35  C37  single  1.530  0.020  1.530
 8J0  C35  C36  single  1.529  0.020  1.529
 8J0  C20  C22  single  1.544  0.020  1.544
 8J0  C20  C21  single  1.525  0.020  1.525
 8J0  C37  C29  single  1.535  0.020  1.535
 8J0  C32  C31  single  1.531  0.020  1.531
 8J0  C29  C25  single  1.544  0.020  1.544
 8J0  C29  C30  single  1.537  0.020  1.537
 8J0  C25  C24  single  1.470  0.020  1.470
 8J0  C25  O03  single  1.411  0.020  1.411
 8J0  C24  C23  triple  1.205  0.020  1.205
 8J0  C23  C22  single  1.458  0.020  1.458
 8J0  C36  C31  single  1.529  0.020  1.529
 8J0  C31  C30  single  1.531  0.020  1.531
 8J0  C10  H1   single  0.970  0.020  1.090
 8J0  C10  H2   single  0.970  0.020  1.090
 8J0  O02  H3   single  0.850  0.020  0.980
 8J0  C03  H4   single  0.970  0.020  1.090
 8J0  C39  H5   single  0.930  0.020  1.080
 8J0  C39  H6   single  0.930  0.020  1.080
 8J0  C02  H7   single  0.970  0.020  1.090
 8J0  C02  H8   single  0.970  0.020  1.090
 8J0  C01  H9   single  0.970  0.020  1.090
 8J0  O01  H10  single  0.850  0.020  0.980
 8J0  C06  H11  single  0.930  0.020  1.080
 8J0  C07  H12  single  0.930  0.020  1.080
 8J0  C09  H13  single  0.970  0.020  1.090
 8J0  C09  H14  single  0.970  0.020  1.090
 8J0  C11  H15  single  0.970  0.020  1.090
 8J0  C11  H16  single  0.970  0.020  1.090
 8J0  C12  H17  single  0.970  0.020  1.090
 8J0  C12  H18  single  0.970  0.020  1.090
 8J0  C18  H19  single  0.970  0.020  1.090
 8J0  C18  H20  single  0.970  0.020  1.090
 8J0  C18  H21  single  0.970  0.020  1.090
 8J0  C14  H22  single  0.970  0.020  1.090
 8J0  C15  H23  single  0.970  0.020  1.090
 8J0  C15  H24  single  0.970  0.020  1.090
 8J0  C16  H25  single  0.970  0.020  1.090
 8J0  C16  H26  single  0.970  0.020  1.090
 8J0  C17  H27  single  0.970  0.020  1.090
 8J0  C20  H28  single  0.970  0.020  1.090
 8J0  C21  H29  single  0.970  0.020  1.090
 8J0  C21  H30  single  0.970  0.020  1.090
 8J0  C21  H31  single  0.970  0.020  1.090
 8J0  C22  H32  single  0.970  0.020  1.090
 8J0  C22  H33  single  0.970  0.020  1.090
 8J0  C25  H34  single  0.970  0.020  1.090
 8J0  O03  H35  single  0.850  0.020  0.980
 8J0  C34  H36  single  0.970  0.020  1.090
 8J0  C34  H37  single  0.970  0.020  1.090
 8J0  C37  H38  single  0.970  0.020  1.090
 8J0  C37  H39  single  0.970  0.020  1.090
 8J0  C35  H40  single  0.970  0.020  1.090
 8J0  C38  H41  single  0.970  0.020  1.090
 8J0  C38  H42  single  0.970  0.020  1.090
 8J0  C33  H43  single  0.970  0.020  1.090
 8J0  C32  H44  single  0.970  0.020  1.090
 8J0  C32  H45  single  0.970  0.020  1.090
 8J0  C36  H46  single  0.970  0.020  1.090
 8J0  C36  H47  single  0.970  0.020  1.090
 8J0  C31  H48  single  0.970  0.020  1.090
 8J0  C30  H49  single  0.970  0.020  1.090
 8J0  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
 8J0  H2   C10  H1   107.21  3.000
 8J0  H2   C10  C05  110.26  3.000
 8J0  H1   C10  C05  109.61  3.000
 8J0  H2   C10  C01  110.22  3.000
 8J0  H1   C10  C01  108.00  3.000
 8J0  C05  C10  C01  111.42  3.000
 8J0  H3   O02  C03  108.20  3.000
 8J0  H4   C03  C02  108.75  3.000
 8J0  H4   C03  C04  108.81  3.000
 8J0  C02  C03  C04  110.86  3.000
 8J0  H4   C03  O02  110.70  3.000
 8J0  C04  C03  O02  110.14  3.000
 8J0  C02  C03  O02  107.57  3.000
 8J0  C05  C04  C39  124.04  3.000
 8J0  C05  C04  C03  114.70  3.000
 8J0  C39  C04  C03  121.25  3.000
 8J0  H6   C39  H5   116.88  3.000
 8J0  H6   C39  C04  121.94  3.000
 8J0  H5   C39  C04  121.18  3.000
 8J0  H8   C02  H7   106.96  3.000
 8J0  H8   C02  C01  110.35  3.000
 8J0  H7   C02  C01  109.43  3.000
 8J0  H8   C02  C03  109.53  3.000
 8J0  H7   C02  C03  108.24  3.000
 8J0  C01  C02  C03  112.16  3.000
 8J0  H9   C01  O01  110.25  3.000
 8J0  H9   C01  C02  108.92  3.000
 8J0  O01  C01  C02  107.49  3.000
 8J0  H9   C01  C10  108.17  3.000
 8J0  O01  C01  C10  111.69  3.000
 8J0  C02  C01  C10  110.31  3.000
 8J0  H10  O01  C01  108.13  3.000
 8J0  C06  C05  C04  124.63  3.000
 8J0  C06  C05  C10  121.74  3.000
 8J0  C04  C05  C10  113.62  3.000
 8J0  H11  C06  C07  117.21  3.000
 8J0  H11  C06  C05  116.58  3.000
 8J0  C07  C06  C05  126.16  3.000
 8J0  H12  C07  C08  117.83  3.000
 8J0  H12  C07  C06  115.74  3.000
 8J0  C08  C07  C06  126.42  3.000
 8J0  C14  C08  C09  111.70  3.000
 8J0  C14  C08  C07  122.85  3.000
 8J0  C09  C08  C07  125.44  3.000
 8J0  H14  C09  H13  106.06  3.000
 8J0  H14  C09  C11  109.75  3.000
 8J0  H13  C09  C11  108.47  3.000
 8J0  H14  C09  C08  112.27  3.000
 8J0  H13  C09  C08  107.87  3.000
 8J0  C11  C09  C08  112.14  3.000
 8J0  H16  C11  H15  106.02  3.000
 8J0  H16  C11  C12  109.81  3.000
 8J0  H15  C11  C12  109.53  3.000
 8J0  H16  C11  C09  109.18  3.000
 8J0  H15  C11  C09  109.13  3.000
 8J0  C12  C11  C09  112.93  3.000
 8J0  H18  C12  H17  106.31  3.000
 8J0  H18  C12  C13  111.64  3.000
 8J0  H17  C12  C13  108.75  3.000
 8J0  H18  C12  C11  109.01  3.000
 8J0  H17  C12  C11  109.39  3.000
 8J0  C13  C12  C11  111.58  3.000
 8J0  C17  C13  C14   99.97  3.000
 8J0  C17  C13  C18  110.56  3.000
 8J0  C14  C13  C18  111.03  3.000
 8J0  C17  C13  C12  116.38  3.000
 8J0  C14  C13  C12  107.51  3.000
 8J0  C18  C13  C12  110.83  3.000
 8J0  H21  C18  H20  107.05  3.000
 8J0  H21  C18  H19  107.34  3.000
 8J0  H20  C18  H19  106.96  3.000
 8J0  H21  C18  C13  111.10  3.000
 8J0  H20  C18  C13  112.03  3.000
 8J0  H19  C18  C13  112.08  3.000
 8J0  H22  C14  C15  107.26  3.000
 8J0  H22  C14  C13  105.01  3.000
 8J0  C15  C14  C13  104.13  3.000
 8J0  H22  C14  C08  106.36  3.000
 8J0  C13  C14  C08  112.47  3.000
 8J0  C15  C14  C08  120.54  3.000
 8J0  H24  C15  H23  106.72  3.000
 8J0  H24  C15  C16  112.81  3.000
 8J0  H23  C15  C16  110.47  3.000
 8J0  H24  C15  C14  112.24  3.000
 8J0  H23  C15  C14  111.00  3.000
 8J0  C16  C15  C14  103.68  3.000
 8J0  H26  C16  H25  106.33  3.000
 8J0  H26  C16  C17  111.13  3.000
 8J0  H25  C16  C17  110.33  3.000
 8J0  H26  C16  C15  111.38  3.000
 8J0  H25  C16  C15  110.47  3.000
 8J0  C17  C16  C15  107.24  3.000
 8J0  H27  C17  C20  107.32  3.000
 8J0  H27  C17  C16  108.62  3.000
 8J0  C20  C17  C16  112.21  3.000
 8J0  H27  C17  C13  106.85  3.000
 8J0  C20  C17  C13  117.88  3.000
 8J0  C16  C17  C13  103.59  3.000
 8J0  H28  C20  C22  106.90  3.000
 8J0  H28  C20  C21  108.84  3.000
 8J0  C22  C20  C21  109.57  3.000
 8J0  H28  C20  C17  108.14  3.000
 8J0  C21  C20  C17  113.52  3.000
 8J0  C22  C20  C17  109.64  3.000
 8J0  H31  C21  H30  107.71  3.000
 8J0  H31  C21  H29  107.95  3.000
 8J0  H30  C21  H29  106.93  3.000
 8J0  H31  C21  C20  111.01  3.000
 8J0  H30  C21  C20  111.06  3.000
 8J0  H29  C21  C20  111.97  3.000
 8J0  H33  C22  H32  106.20  3.000
 8J0  H33  C22  C23  109.88  3.000
 8J0  H32  C22  C23  108.59  3.000
 8J0  H33  C22  C20  109.33  3.000
 8J0  H32  C22  C20  110.60  3.000
 8J0  C23  C22  C20  112.08  3.000
 8J0  C24  C23  C22  180.00  3.000
 8J0  C25  C24  C23  180.00  3.000
 8J0  H34  C25  C29  106.98  3.000
 8J0  H34  C25  O03  105.18  3.000
 8J0  C29  C25  O03  113.60  3.000
 8J0  H34  C25  C24  107.90  3.000
 8J0  O03  C25  C24  111.00  3.000
 8J0  C29  C25  C24  111.72  3.000
 8J0  H35  O03  C25  108.70  3.000
 8J0  C30  C29  C37  108.31  3.000
 8J0  C30  C29  C34  108.66  3.000
 8J0  C37  C29  C34  109.01  3.000
 8J0  C30  C29  C25  109.72  3.000
 8J0  C37  C29  C25  109.29  3.000
 8J0  C34  C29  C25  111.77  3.000
 8J0  H37  C34  H36  106.88  3.000
 8J0  H37  C34  C33  109.99  3.000
 8J0  H36  C34  C33  108.94  3.000
 8J0  H37  C34  C29  110.37  3.000
 8J0  H36  C34  C29  110.46  3.000
 8J0  C33  C34  C29  110.14  3.000
 8J0  H39  C37  H38  106.48  3.000
 8J0  H39  C37  C35  110.15  3.000
 8J0  H38  C37  C35  109.83  3.000
 8J0  H39  C37  C29  109.53  3.000
 8J0  H38  C37  C29  110.24  3.000
 8J0  C35  C37  C29  110.53  3.000
 8J0  H40  C35  C36  109.69  3.000
 8J0  H40  C35  C38  109.72  3.000
 8J0  C36  C35  C38  109.48  3.000
 8J0  H40  C35  C37  109.19  3.000
 8J0  C36  C35  C37  109.54  3.000
 8J0  C38  C35  C37  109.21  3.000
 8J0  H42  C38  H41  106.74  3.000
 8J0  H42  C38  C33  110.06  3.000
 8J0  H41  C38  C33  110.21  3.000
 8J0  H42  C38  C35  110.12  3.000
 8J0  H41  C38  C35  110.16  3.000
 8J0  C33  C38  C35  109.53  3.000
 8J0  H43  C33  C32  109.62  3.000
 8J0  H43  C33  C38  109.64  3.000
 8J0  C32  C33  C38  109.59  3.000
 8J0  H43  C33  C34  109.07  3.000
 8J0  C32  C33  C34  109.33  3.000
 8J0  C38  C33  C34  109.58  3.000
 8J0  H45  C32  H44  106.94  3.000
 8J0  H45  C32  C31  110.23  3.000
 8J0  H44  C32  C31  109.98  3.000
 8J0  H45  C32  C33  110.24  3.000
 8J0  H44  C32  C33  109.99  3.000
 8J0  C31  C32  C33  109.43  3.000
 8J0  H47  C36  H46  106.77  3.000
 8J0  H47  C36  C31  110.18  3.000
 8J0  H46  C36  C31  110.20  3.000
 8J0  H47  C36  C35  110.14  3.000
 8J0  H46  C36  C35  110.19  3.000
 8J0  C31  C36  C35  109.33  3.000
 8J0  H48  C31  C30  109.11  3.000
 8J0  H48  C31  C36  109.66  3.000
 8J0  C30  C31  C36  109.73  3.000
 8J0  H48  C31  C32  109.63  3.000
 8J0  C30  C31  C32  109.17  3.000
 8J0  C36  C31  C32  109.53  3.000
 8J0  H50  C30  H49  106.89  3.000
 8J0  H50  C30  C31  109.56  3.000
 8J0  H49  C30  C31  110.09  3.000
 8J0  H50  C30  C29  110.20  3.000
 8J0  H49  C30  C29  109.71  3.000
 8J0  C31  C30  C29  110.33  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
 8J0  Var_01  C03  C04  C05  C10   -49.99  30.0  1
 8J0  Var_02  C01  C10  C05  C04    51.81  30.0  1
 8J0  Var_03  C12  C11  C09  C08    49.85  30.0  1
 8J0  Var_04  C13  C12  C11  C09   -53.58  30.0  1
 8J0  Var_05  C14  C08  C09  C11   -51.49  30.0  1
 8J0  Var_06  C17  C16  C15  C14     9.83  30.0  1
 8J0  Var_07  C07  C06  C05  C10   175.13  30.0  2
 8J0  Var_08  C08  C07  C06  C05   171.61  30.0  2
 8J0  Var_09  C09  C08  C07  C06    -3.81  30.0  2
 8J0  Var_10  H5   C39  C04  C03    -0.08  30.0  2
 8J0  Var_11  H32  C22  C23  C24  -103.60  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
 8J0  chir_01  C03  C02  O02  C04  positiv
 8J0  chir_02  C01  O01  C02  C10  negativ
 8J0  chir_03  C13  C14  C12  C17  positiv
 8J0  chir_04  C14  C08  C15  C13  positiv
 8J0  chir_05  C17  C13  C16  C20  positiv
 8J0  chir_06  C20  C17  C22  C21  negativ
 8J0  chir_07  C25  O03  C29  C24  negativ
 8J0  chir_08  C29  C30  C37  C34  negativ
 8J0  chir_09  C35  C36  C37  C38  positiv
 8J0  chir_10  C33  C32  C34  C38  negativ
 8J0  chir_11  C31  C30  C36  C32  positiv

