# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 22:51:30 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3S,5R)-3-butyl-5-hydroxy-6-methylheptan-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](C[C@@H](O)C(C)C)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=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
 ICJ  ICJ  '(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3S,5R)-3-butyl-5-hydroxy-6-methylheptan-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)'  ligand  86  34  .  2022-07-25  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_ICJ
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
 ICJ  O1    O  OH1   0  -0.664  -5.3378   2.2314   0.1265
 ICJ  O2    O  OH1   0  -0.680  -8.8479   0.0886  -0.7664
 ICJ  O3    O  OH1   0  -0.667   4.5371   2.7290   1.1759
 ICJ  C01   C  CH1   0  -0.027  -6.0575   1.6251   1.1840
 ICJ  C02   C  CH2   0  -0.487  -7.4690   1.3522   0.6834
 ICJ  C03   C  CH1   0   0.071  -7.4978   0.2932  -0.4092
 ICJ  C04   C  CH2   0  -0.532  -6.8424  -0.9971   0.0933
 ICJ  C05   C  C     0   0.098  -5.4495  -0.7393   0.6007
 ICJ  C06   C  C1    0  -0.302  -4.3873  -1.4148   0.1290
 ICJ  C07   C  C1    0  -0.355  -2.9986  -1.1907   0.4793
 ICJ  C08   C  C     0   0.153  -1.9465  -1.8898   0.0244
 ICJ  C09   C  CH2   0  -0.504  -2.0129  -3.0663  -0.9108
 ICJ  C10   C  C     0   0.067  -5.3835   0.3386   1.6056
 ICJ  C11   C  CH2   0  -0.434  -1.1406  -2.8470  -2.1519
 ICJ  C12   C  CH2   0  -0.414   0.2881  -2.4285  -1.8038
 ICJ  C13   C  CT    0  -0.062   0.3208  -1.2196  -0.8650
 ICJ  C14   C  CH1   0  -0.242  -0.5308  -1.5667   0.3822
 ICJ  C15   C  CH2   0  -0.454  -0.2033  -0.4620   1.3735
 ICJ  C16   C  CH2   0  -0.446   1.2898  -0.1802   1.1167
 ICJ  C17   C  CH1   0  -0.170   1.6821  -0.9235  -0.1896
 ICJ  C18   C  CH3   0  -0.677  -0.2275   0.0276  -1.5603
 ICJ  C19   C  C2    0  -0.586  -4.8163   0.2123   2.8039
 ICJ  C20   C  CH1   0  -0.237   2.7513  -0.1656  -0.9905
 ICJ  C21   C  CH3   0  -0.681   3.0723  -0.8151  -2.3377
 ICJ  C22   C  CH1   0  -0.214   4.0384   0.0340  -0.1524
 ICJ  C23   C  CH2   0  -0.477   4.8753   1.2045  -0.6872
 ICJ  C24   C  CH1   0   0.055   4.3906   2.5757  -0.2250
 ICJ  C25   C  CH1   0  -0.242   5.0380   3.7298  -1.0046
 ICJ  C26   C  CH3   0  -0.653   4.4035   5.0671  -0.6371
 ICJ  C27   C  CH3   0  -0.683   6.5540   3.7920  -0.8332
 ICJ  C28   C  CH2   0  -0.426   4.8768  -1.2456  -0.0489
 ICJ  C29   C  CH2   0  -0.416   5.8566  -1.2457   1.1194
 ICJ  C30   C  CH2   0  -0.426   6.7421  -2.4863   1.1488
 ICJ  C31   C  CH3   0  -0.679   7.7268  -2.4850   2.3107
 ICJ  HO1   H  HOH1  0   0.448  -4.4224   2.3338   0.4055
 ICJ  HO3   H  HOH1  0   0.435   5.4572   2.5585   1.4020
 ICJ  H01   H  HCH1  0   0.223  -6.1131   2.2980   2.0502
 ICJ  H02   H  HCH2  0   0.236  -8.0714   1.0102   1.5313
 ICJ  H02A  H  HCH2  0   0.248  -7.9183   2.2833   0.3263
 ICJ  H03   H  HCH1  0   0.205  -6.9229   0.6530  -1.2728
 ICJ  H04   H  HCH2  0   0.235  -7.4620  -1.3947   0.9067
 ICJ  H04A  H  HCH2  0   0.244  -6.8252  -1.7474  -0.7017
 ICJ  H06   H  H     0   0.232  -4.5915  -2.1795  -0.6144
 ICJ  H07   H  H     0   0.229  -2.8072  -0.3706   1.1621
 ICJ  H09   H  HCH2  0   0.230  -1.6354  -3.9471  -0.3770
 ICJ  H09A  H  HCH2  0   0.243  -3.0322  -3.3051  -1.2132
 ICJ  H11   H  HCH2  0   0.232  -1.1184  -3.7681  -2.7396
 ICJ  H11A  H  HCH2  0   0.221  -1.6082  -2.0931  -2.7906
 ICJ  H12   H  HCH2  0   0.211   0.7982  -3.2650  -1.3115
 ICJ  H12A  H  HCH2  0   0.230   0.8354  -2.2328  -2.7271
 ICJ  H14   H  HCH1  0   0.230  -0.0949  -2.4966   0.7821
 ICJ  H15   H  HCH2  0   0.220  -0.8036   0.4301   1.1819
 ICJ  H15A  H  HCH2  0   0.233  -0.4071  -0.7603   2.4031
 ICJ  H16   H  HCH2  0   0.224   1.4728   0.8930   1.0177
 ICJ  H16A  H  HCH2  0   0.229   1.9036  -0.5179   1.9528
 ICJ  H17   H  HCH1  0   0.213   2.0996  -1.9010   0.0877
 ICJ  H18   H  HCH3  0   0.238  -1.2640  -0.1048  -1.8717
 ICJ  H18A  H  HCH3  0   0.230  -0.2066   0.9035  -0.9096
 ICJ  H18B  H  HCH3  0   0.228   0.3509   0.2732  -2.4520
 ICJ  H19   H  H     0   0.243  -4.8140   1.0307   3.5140
 ICJ  H19A  H  H     0   0.246  -4.3489  -0.7109   3.1212
 ICJ  H20   H  HCH1  0   0.214   2.3433   0.8335  -1.1946
 ICJ  H21   H  HCH3  0   0.219   3.2575  -1.8862  -2.2415
 ICJ  H21A  H  HCH3  0   0.228   2.2627  -0.6868  -3.0545
 ICJ  H21B  H  HCH3  0   0.230   3.9598  -0.3734  -2.7944
 ICJ  H22   H  HCH1  0   0.238   3.7396   0.3040   0.8652
 ICJ  H23   H  HCH2  0   0.227   5.9215   1.0796  -0.3863
 ICJ  H23A  H  HCH2  0   0.222   4.8905   1.1859  -1.7816
 ICJ  H24   H  HCH1  0   0.214   3.3098   2.6404  -0.4006
 ICJ  H25   H  HCH1  0   0.216   4.8275   3.5352  -2.0627
 ICJ  H26   H  HCH3  0   0.217   4.5754   5.3103   0.4127
 ICJ  H26A  H  HCH3  0   0.222   4.8242   5.8760  -1.2371
 ICJ  H26B  H  HCH3  0   0.221   3.3246   5.0574  -0.8048
 ICJ  H27   H  HCH3  0   0.234   7.0453   2.8641  -1.1290
 ICJ  H27A  H  HCH3  0   0.234   6.9738   4.5924  -1.4442
 ICJ  H27B  H  HCH3  0   0.211   6.8349   4.0042   0.2015
 ICJ  H28   H  HCH2  0   0.216   4.2191  -2.1149   0.0565
 ICJ  H28A  H  HCH2  0   0.209   5.4292  -1.4010  -0.9825
 ICJ  H29   H  HCH2  0   0.213   6.4963  -0.3578   1.0786
 ICJ  H29A  H  HCH2  0   0.214   5.2979  -1.1742   2.0591
 ICJ  H30   H  HCH2  0   0.214   6.1125  -3.3805   1.1991
 ICJ  H30A  H  HCH2  0   0.214   7.2899  -2.5558   0.2034
 ICJ  H31   H  HCH3  0   0.227   8.3530  -3.3784   2.3068
 ICJ  H31A  H  HCH3  0   0.224   8.3861  -1.6163   2.2632
 ICJ  H31B  H  HCH3  0   0.222   7.2054  -2.4506   3.2695
 ICJ  HO2   H  HOH1  0   0.460  -8.8730  -0.4893  -1.5363

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
 ICJ  O1   C01   single  1.416  0.020  1.416
 ICJ  O2   C03   single  1.412  0.020  1.412
 ICJ  O3   C24   single  1.417  0.020  1.417
 ICJ  C01  C02   single  1.522  0.020  1.522
 ICJ  C01  C10   single  1.512  0.020  1.512
 ICJ  C02  C03   single  1.522  0.020  1.522
 ICJ  C03  C04   single  1.532  0.020  1.532
 ICJ  C04  C05   single  1.505  0.020  1.505
 ICJ  C05  C06   double  1.344  0.020  1.344
 ICJ  C05  C10   single  1.475  0.020  1.475
 ICJ  C06  C07   single  1.450  0.020  1.450
 ICJ  C07  C08   double  1.343  0.020  1.343
 ICJ  C08  C09   single  1.504  0.020  1.504
 ICJ  C08  C14   single  1.496  0.020  1.496
 ICJ  C09  C11   single  1.533  0.020  1.533
 ICJ  C10  C19   double  1.332  0.020  1.332
 ICJ  C11  C12   single  1.529  0.020  1.529
 ICJ  C12  C13   single  1.531  0.020  1.531
 ICJ  C13  C14   single  1.550  0.020  1.550
 ICJ  C13  C17   single  1.548  0.020  1.548
 ICJ  C13  C18   single  1.530  0.020  1.530
 ICJ  C14  C15   single  1.520  0.020  1.520
 ICJ  C15  C16   single  1.541  0.020  1.541
 ICJ  C16  C17   single  1.553  0.020  1.553
 ICJ  C17  C20   single  1.536  0.020  1.536
 ICJ  C20  C21   single  1.530  0.020  1.530
 ICJ  C20  C22   single  1.549  0.020  1.549
 ICJ  C22  C23   single  1.535  0.020  1.535
 ICJ  C22  C28   single  1.533  0.020  1.533
 ICJ  C23  C24   single  1.526  0.020  1.526
 ICJ  C24  C25   single  1.536  0.020  1.536
 ICJ  C25  C26   single  1.525  0.020  1.525
 ICJ  C25  C27   single  1.527  0.020  1.527
 ICJ  C28  C29   single  1.525  0.020  1.525
 ICJ  C29  C30   single  1.524  0.020  1.524
 ICJ  C30  C31   single  1.523  0.020  1.523
 ICJ  O1   HO1   single  0.850  0.020  0.980
 ICJ  O2   HO2   single  0.850  0.020  0.980
 ICJ  O3   HO3   single  0.850  0.020  0.980
 ICJ  C01  H01   single  0.970  0.020  1.090
 ICJ  C02  H02   single  0.970  0.020  1.090
 ICJ  C02  H02A  single  0.970  0.020  1.090
 ICJ  C03  H03   single  0.970  0.020  1.090
 ICJ  C04  H04   single  0.970  0.020  1.090
 ICJ  C04  H04A  single  0.970  0.020  1.090
 ICJ  C06  H06   single  0.930  0.020  1.080
 ICJ  C07  H07   single  0.930  0.020  1.080
 ICJ  C09  H09   single  0.970  0.020  1.090
 ICJ  C09  H09A  single  0.970  0.020  1.090
 ICJ  C11  H11   single  0.970  0.020  1.090
 ICJ  C11  H11A  single  0.970  0.020  1.090
 ICJ  C12  H12   single  0.970  0.020  1.090
 ICJ  C12  H12A  single  0.970  0.020  1.090
 ICJ  C14  H14   single  0.970  0.020  1.090
 ICJ  C15  H15   single  0.970  0.020  1.090
 ICJ  C15  H15A  single  0.970  0.020  1.090
 ICJ  C16  H16   single  0.970  0.020  1.090
 ICJ  C16  H16A  single  0.970  0.020  1.090
 ICJ  C17  H17   single  0.970  0.020  1.090
 ICJ  C18  H18   single  0.970  0.020  1.090
 ICJ  C18  H18A  single  0.970  0.020  1.090
 ICJ  C18  H18B  single  0.970  0.020  1.090
 ICJ  C19  H19   single  0.930  0.020  1.080
 ICJ  C19  H19A  single  0.930  0.020  1.080
 ICJ  C20  H20   single  0.970  0.020  1.090
 ICJ  C21  H21   single  0.970  0.020  1.090
 ICJ  C21  H21A  single  0.970  0.020  1.090
 ICJ  C21  H21B  single  0.970  0.020  1.090
 ICJ  C22  H22   single  0.970  0.020  1.090
 ICJ  C23  H23   single  0.970  0.020  1.090
 ICJ  C23  H23A  single  0.970  0.020  1.090
 ICJ  C24  H24   single  0.970  0.020  1.090
 ICJ  C25  H25   single  0.970  0.020  1.090
 ICJ  C26  H26   single  0.970  0.020  1.090
 ICJ  C26  H26A  single  0.970  0.020  1.090
 ICJ  C26  H26B  single  0.970  0.020  1.090
 ICJ  C27  H27   single  0.970  0.020  1.090
 ICJ  C27  H27A  single  0.970  0.020  1.090
 ICJ  C27  H27B  single  0.970  0.020  1.090
 ICJ  C28  H28   single  0.970  0.020  1.090
 ICJ  C28  H28A  single  0.970  0.020  1.090
 ICJ  C29  H29   single  0.970  0.020  1.090
 ICJ  C29  H29A  single  0.970  0.020  1.090
 ICJ  C30  H30   single  0.970  0.020  1.090
 ICJ  C30  H30A  single  0.970  0.020  1.090
 ICJ  C31  H31   single  0.970  0.020  1.090
 ICJ  C31  H31A  single  0.970  0.020  1.090
 ICJ  C31  H31B  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
 ICJ  HO1   O1   C01   108.22  3.000
 ICJ  HO2   O2   C03   108.32  3.000
 ICJ  HO3   O3   C24   108.18  3.000
 ICJ  H01   C01  C10   108.90  3.000
 ICJ  H01   C01  C02   108.80  3.000
 ICJ  C10   C01  C02   110.64  3.000
 ICJ  H01   C01  O1    110.64  3.000
 ICJ  C10   C01  O1    110.24  3.000
 ICJ  C02   C01  O1    107.61  3.000
 ICJ  H02A  C02  H02   107.02  3.000
 ICJ  H02A  C02  C03   110.50  3.000
 ICJ  H02   C02  C03   109.16  3.000
 ICJ  H02A  C02  C01   109.61  3.000
 ICJ  H02   C02  C01   108.15  3.000
 ICJ  C03   C02  C01   112.23  3.000
 ICJ  H03   C03  C04   108.05  3.000
 ICJ  H03   C03  C02   109.07  3.000
 ICJ  C04   C03  C02   110.03  3.000
 ICJ  H03   C03  O2    110.44  3.000
 ICJ  C04   C03  O2    111.72  3.000
 ICJ  C02   C03  O2    107.50  3.000
 ICJ  H04A  C04  H04   107.42  3.000
 ICJ  H04A  C04  C05   110.39  3.000
 ICJ  H04   C04  C05   109.56  3.000
 ICJ  H04A  C04  C03   110.26  3.000
 ICJ  H04   C04  C03   107.86  3.000
 ICJ  C05   C04  C03   111.24  3.000
 ICJ  C10   C05  C06   124.82  3.000
 ICJ  C10   C05  C04   113.35  3.000
 ICJ  C06   C05  C04   121.80  3.000
 ICJ  H06   C06  C07   117.03  3.000
 ICJ  H06   C06  C05   116.46  3.000
 ICJ  C07   C06  C05   126.47  3.000
 ICJ  H07   C07  C08   117.97  3.000
 ICJ  H07   C07  C06   115.99  3.000
 ICJ  C08   C07  C06   126.03  3.000
 ICJ  C14   C08  C09   111.07  3.000
 ICJ  C14   C08  C07   123.24  3.000
 ICJ  C09   C08  C07   125.69  3.000
 ICJ  H09A  C09  H09   106.32  3.000
 ICJ  H09A  C09  C11   109.82  3.000
 ICJ  H09   C09  C11   108.25  3.000
 ICJ  H09A  C09  C08   112.65  3.000
 ICJ  H09   C09  C08   108.08  3.000
 ICJ  C11   C09  C08   111.49  3.000
 ICJ  C19   C10  C05   124.24  3.000
 ICJ  C19   C10  C01   121.42  3.000
 ICJ  C05   C10  C01   114.31  3.000
 ICJ  H11A  C11  H11   106.01  3.000
 ICJ  H11A  C11  C12   110.12  3.000
 ICJ  H11   C11  C12   109.52  3.000
 ICJ  H11A  C11  C09   109.17  3.000
 ICJ  H11   C11  C09   109.05  3.000
 ICJ  C12   C11  C09   112.74  3.000
 ICJ  H12A  C12  H12   106.46  3.000
 ICJ  H12A  C12  C13   111.51  3.000
 ICJ  H12   C12  C13   108.49  3.000
 ICJ  H12A  C12  C11   108.97  3.000
 ICJ  H12   C12  C11   109.16  3.000
 ICJ  C13   C12  C11   112.07  3.000
 ICJ  C18   C13  C17   110.95  3.000
 ICJ  C18   C13  C14   110.58  3.000
 ICJ  C17   C13  C14   100.07  3.000
 ICJ  C18   C13  C12   110.95  3.000
 ICJ  C17   C13  C12   115.93  3.000
 ICJ  C14   C13  C12   107.75  3.000
 ICJ  H14   C14  C15   106.94  3.000
 ICJ  H14   C14  C13   105.29  3.000
 ICJ  C15   C14  C13   104.10  3.000
 ICJ  H14   C14  C08   106.20  3.000
 ICJ  C15   C14  C08   121.13  3.000
 ICJ  C13   C14  C08   112.09  3.000
 ICJ  H15A  C15  H15   106.63  3.000
 ICJ  H15A  C15  C16   112.85  3.000
 ICJ  H15   C15  C16   110.73  3.000
 ICJ  H15A  C15  C14   112.11  3.000
 ICJ  H15   C15  C14   111.15  3.000
 ICJ  C16   C15  C14   103.47  3.000
 ICJ  H16A  C16  H16   106.21  3.000
 ICJ  H16A  C16  C17   110.75  3.000
 ICJ  H16   C16  C17   110.57  3.000
 ICJ  H16A  C16  C15   111.15  3.000
 ICJ  H16   C16  C15   110.90  3.000
 ICJ  C17   C16  C15   107.30  3.000
 ICJ  H17   C17  C20   107.83  3.000
 ICJ  H17   C17  C16   108.03  3.000
 ICJ  C20   C17  C16   112.22  3.000
 ICJ  H17   C17  C13   105.91  3.000
 ICJ  C20   C17  C13   118.62  3.000
 ICJ  C16   C17  C13   103.67  3.000
 ICJ  H18B  C18  H18A  107.24  3.000
 ICJ  H18B  C18  H18   107.33  3.000
 ICJ  H18A  C18  H18   106.62  3.000
 ICJ  H18B  C18  C13   111.41  3.000
 ICJ  H18A  C18  C13   112.12  3.000
 ICJ  H18   C18  C13   111.82  3.000
 ICJ  H19A  C19  H19   116.82  3.000
 ICJ  H19A  C19  C10   121.91  3.000
 ICJ  H19   C19  C10   121.27  3.000
 ICJ  H20   C20  C22   106.98  3.000
 ICJ  H20   C20  C21   107.49  3.000
 ICJ  C22   C20  C21   110.91  3.000
 ICJ  H20   C20  C17   106.69  3.000
 ICJ  C22   C20  C17   111.10  3.000
 ICJ  C21   C20  C17   113.32  3.000
 ICJ  H21B  C21  H21A  106.35  3.000
 ICJ  H21B  C21  H21   107.22  3.000
 ICJ  H21A  C21  H21   107.45  3.000
 ICJ  H21B  C21  C20   111.56  3.000
 ICJ  H21A  C21  C20   111.94  3.000
 ICJ  H21   C21  C20   112.01  3.000
 ICJ  H22   C22  C28   107.00  3.000
 ICJ  H22   C22  C23   106.54  3.000
 ICJ  C28   C22  C23   111.21  3.000
 ICJ  H22   C22  C20   107.94  3.000
 ICJ  C28   C22  C20   112.54  3.000
 ICJ  C23   C22  C20   111.27  3.000
 ICJ  H23A  C23  H23   105.03  3.000
 ICJ  H23A  C23  C24   108.82  3.000
 ICJ  H23   C23  C24   108.81  3.000
 ICJ  H23A  C23  C22   110.06  3.000
 ICJ  H23   C23  C22   109.75  3.000
 ICJ  C24   C23  C22   113.99  3.000
 ICJ  H24   C24  C25   106.84  3.000
 ICJ  H24   C24  C23   108.51  3.000
 ICJ  C25   C24  C23   112.81  3.000
 ICJ  H24   C24  O3    104.70  3.000
 ICJ  C25   C24  O3    112.15  3.000
 ICJ  C23   C24  O3    111.34  3.000
 ICJ  H25   C25  C27   107.83  3.000
 ICJ  H25   C25  C26   107.96  3.000
 ICJ  C27   C25  C26   110.50  3.000
 ICJ  H25   C25  C24   106.00  3.000
 ICJ  C27   C25  C24   113.09  3.000
 ICJ  C26   C25  C24   111.18  3.000
 ICJ  H26B  C26  H26A  107.64  3.000
 ICJ  H26B  C26  H26   107.78  3.000
 ICJ  H26A  C26  H26   107.64  3.000
 ICJ  H26B  C26  C25   111.48  3.000
 ICJ  H26A  C26  C25   110.92  3.000
 ICJ  H26   C26  C25   111.21  3.000
 ICJ  H27B  C27  H27A  106.79  3.000
 ICJ  H27B  C27  H27   107.82  3.000
 ICJ  H27A  C27  H27   107.39  3.000
 ICJ  H27B  C27  C25   111.68  3.000
 ICJ  H27A  C27  C25   110.43  3.000
 ICJ  H27   C27  C25   112.46  3.000
 ICJ  H28A  C28  H28   105.80  3.000
 ICJ  H28A  C28  C29   109.19  3.000
 ICJ  H28   C28  C29   108.19  3.000
 ICJ  H28A  C28  C22   109.66  3.000
 ICJ  H28   C28  C22   109.91  3.000
 ICJ  C29   C28  C22   113.77  3.000
 ICJ  H29A  C29  H29   106.08  3.000
 ICJ  H29A  C29  C30   109.44  3.000
 ICJ  H29   C29  C30   108.74  3.000
 ICJ  H29A  C29  C28   109.24  3.000
 ICJ  H29   C29  C28   110.29  3.000
 ICJ  C30   C29  C28   112.84  3.000
 ICJ  H30A  C30  H30   106.00  3.000
 ICJ  H30A  C30  C31   109.59  3.000
 ICJ  H30   C30  C31   109.72  3.000
 ICJ  H30A  C30  C29   109.01  3.000
 ICJ  H30   C30  C29   109.37  3.000
 ICJ  C31   C30  C29   112.93  3.000
 ICJ  H31B  C31  H31A  107.55  3.000
 ICJ  H31B  C31  H31   107.64  3.000
 ICJ  H31A  C31  H31   107.75  3.000
 ICJ  H31B  C31  C30   111.18  3.000
 ICJ  H31A  C31  C30   110.97  3.000
 ICJ  H31   C31  C30   111.57  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
 ICJ  Var_01  C04  C05  C10  C01   -51.22  30.0  1
 ICJ  Var_02  C10  C05  C04  C03    52.87  30.0  1
 ICJ  Var_03  C12  C11  C09  C08    51.14  30.0  1
 ICJ  Var_04  C13  C12  C11  C09   -52.81  30.0  1
 ICJ  Var_05  C14  C08  C09  C11   -54.23  30.0  1
 ICJ  Var_06  C17  C16  C15  C14    11.10  30.0  1
 ICJ  Var_07  C07  C06  C05  C04   175.72  30.0  2
 ICJ  Var_08  C08  C07  C06  C05   178.48  30.0  2
 ICJ  Var_09  C09  C08  C07  C06    -1.73  30.0  2
 ICJ  Var_10  H19  C19  C10  C01    -0.39  30.0  2
 ICJ  Var_11  C30  C29  C28  C22  -176.23  30.0  3
 ICJ  Var_12  C31  C30  C29  C28   179.69  30.0  3
 ICJ  Var_13  H26  C26  C25  C24    63.70  30.0  3
 ICJ  Var_14  H27  C27  C25  C24    57.11  30.0  3
 ICJ  Var_15  H31  C31  C30  C29  -179.62  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
 ICJ  chir_01  C01  O1   C02  C10  negativ
 ICJ  chir_02  C03  O2   C04  C02  positiv
 ICJ  chir_03  C13  C14  C17  C12  negativ
 ICJ  chir_04  C14  C08  C13  C15  negativ
 ICJ  chir_05  C17  C13  C16  C20  positiv
 ICJ  chir_06  C20  C17  C21  C22  positiv
 ICJ  chir_07  C22  C28  C23  C20  negativ
 ICJ  chir_08  C24  O3   C25  C23  negativ

