# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:04:34 2022
#   Inital geometry file: a 199 line input string
#   Ligand name: (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-methylhexyl]-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: CC(C)(O)CCCC(CCCC(C)(C)O)[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
 BIV  BIV  '(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-methylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)'  ligand  90  36  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BIV
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
 BIV  O2    O  OH1   0  -0.674   9.5057   0.4471   0.3904
 BIV  O3    O  OH1   0  -0.679  -6.7708  -2.1189   0.4518
 BIV  C1    C  CH1   0  -0.030   6.9977  -1.3869  -1.6816
 BIV  C2    C  CH2   0  -0.488   8.3486  -0.9121  -1.1664
 BIV  C3    C  CH1   0   0.071   8.2057   0.0987  -0.0380
 BIV  C4    C  CH2   0  -0.535   7.3749  -0.5001   1.1012
 BIV  C5    C  C     0   0.100   6.0390  -0.9842   0.6055
 BIV  C6    C  C1    0  -0.301   4.8835  -0.5747   1.1580
 BIV  C7    C  C1    0  -0.364   3.5512  -0.9063   0.6915
 BIV  C8    C  C     0   0.157   2.3921  -0.6024   1.2969
 BIV  C9    C  CH2   0  -0.505   2.2520   0.0826   2.6294
 BIV  C10   C  C     0   0.067   6.1403  -1.8992  -0.5468
 BIV  C11   C  CH2   0  -0.434   1.2829   1.2684   2.5716
 BIV  C12   C  CH2   0  -0.421  -0.0527   0.9105   1.9190
 BIV  C13   C  CT    0  -0.055   0.1402   0.2809   0.5366
 BIV  C14   C  CH1   0  -0.245   1.0586  -0.9549   0.7173
 BIV  C15   C  CH2   0  -0.453   0.9588  -1.6949  -0.6080
 BIV  C16   C  CH2   0  -0.447  -0.4912  -1.4395  -1.0619
 BIV  C17   C  CH1   0  -0.180  -1.1023  -0.4029  -0.0860
 BIV  C18   C  CH3   0  -0.678   0.7588   1.2837  -0.4389
 BIV  C19   C  C2    0  -0.585   5.5615  -3.0973  -0.6048
 BIV  C20   C  CH1   0  -0.226  -2.1826   0.4603  -0.7563
 BIV  C22   C  CH2   0  -0.442  -3.2551  -0.4186  -1.4198
 BIV  C23   C  CH2   0  -0.441  -4.0862  -1.2757  -0.4678
 BIV  C24   C  CH2   0  -0.400  -5.1027  -2.1173  -1.2296
 BIV  C25   C  CT    0   0.199  -6.0223  -2.9983  -0.3798
 BIV  C26   C  CH3   0  -0.682  -5.2244  -3.9812   0.4764
 BIV  C27   C  CH3   0  -0.666  -6.9674  -3.7728  -1.2986
 BIV  O1    O  OH1   0  -0.664   6.3684  -0.2846  -2.3090
 BIV  C21   C  CH2   0  -0.420  -2.7936   1.4881   0.2045
 BIV  C28   C  CH2   0  -0.426  -4.0002   2.2554  -0.3291
 BIV  C29   C  CH2   0  -0.428  -4.4103   3.3739   0.6211
 BIV  C30   C  CT    0   0.202  -5.7280   4.0866   0.2849
 BIV  O4    O  OH1   0  -0.678  -6.8054   3.1568   0.2577
 BIV  C32   C  CH3   0  -0.666  -5.9998   5.1627   1.3363
 BIV  C33   C  CH3   0  -0.666  -5.6826   4.7177  -1.1007
 BIV  HO2   H  HOH1  0   0.449   9.4282   1.1533   1.0394
 BIV  HO3   H  HOH1  0   0.440  -7.3483  -2.6533   1.0071
 BIV  H1    H  HCH1  0   0.226   7.1591  -2.2015  -2.4004
 BIV  H21   H  HCH2  0   0.237   8.9028  -1.7834  -0.8020
 BIV  H22   H  HCH2  0   0.250   8.9272  -0.4871  -1.9916
 BIV  H3    H  HCH1  0   0.206   7.6786   0.9852  -0.4150
 BIV  H41   H  HCH2  0   0.237   7.9381  -1.3424   1.5221
 BIV  H42   H  HCH2  0   0.246   7.2428   0.2365   1.8984
 BIV  H6    H  H     0   0.233   4.9620   0.1003   2.0046
 BIV  H7    H  H     0   0.231   3.5043  -1.4477  -0.2467
 BIV  H91   H  HCH2  0   0.232   1.8515  -0.6523   3.3386
 BIV  H92   H  HCH2  0   0.243   3.2117   0.4071   3.0328
 BIV  H111  H  HCH2  0   0.233   1.1067   1.6339   3.5861
 BIV  H112  H  HCH2  0   0.222   1.7508   2.0951   2.0307
 BIV  H121  H  HCH2  0   0.211  -0.5852   0.1950   2.5577
 BIV  H122  H  HCH2  0   0.232  -0.6759   1.8048   1.8745
 BIV  H14   H  HCH1  0   0.231   0.5531  -1.5777   1.4730
 BIV  H151  H  HCH2  0   0.220   1.6613  -1.2896  -1.3389
 BIV  H152  H  HCH2  0   0.234   1.1904  -2.7558  -0.5038
 BIV  H161  H  HCH2  0   0.222  -0.5104  -1.0558  -2.0851
 BIV  H162  H  HCH2  0   0.231  -1.0805  -2.3576  -1.0734
 BIV  H17   H  HCH1  0   0.210  -1.5814  -0.9544   0.7343
 BIV  H181  H  HCH3  0   0.235   1.7418   1.6198  -0.1068
 BIV  H182  H  HCH3  0   0.232   0.8941   0.8612  -1.4359
 BIV  H183  H  HCH3  0   0.229   0.1308   2.1700  -0.5434
 BIV  H191  H  H     0   0.244   5.6851  -3.7389  -1.4693
 BIV  H192  H  H     0   0.246   4.9583  -3.4834   0.2069
 BIV  H20   H  HCH1  0   0.208  -1.7050   1.0221  -1.5699
 BIV  H221  H  HCH2  0   0.225  -3.9275   0.2187  -2.0016
 BIV  H222  H  HCH2  0   0.229  -2.7781  -1.0731  -2.1551
 BIV  H231  H  HCH2  0   0.220  -3.4244  -1.9238   0.1126
 BIV  H232  H  HCH2  0   0.220  -4.6030  -0.6375   0.2536
 BIV  H241  H  HCH2  0   0.217  -5.7280  -1.4553  -1.8400
 BIV  H242  H  HCH2  0   0.214  -4.5743  -2.7669  -1.9355
 BIV  H261  H  HCH3  0   0.227  -5.8955  -4.6321   1.0421
 BIV  H262  H  HCH3  0   0.222  -4.5942  -4.6203  -0.1436
 BIV  H263  H  HCH3  0   0.235  -4.5803  -3.4672   1.1908
 BIV  H271  H  HCH3  0   0.228  -7.5597  -3.0929  -1.9136
 BIV  H272  H  HCH3  0   0.221  -6.4140  -4.4344  -1.9671
 BIV  H273  H  HCH3  0   0.225  -7.6564  -4.3940  -0.7204
 BIV  HO1   H  HOH1  0   0.449   5.4925  -0.5624  -2.5956
 BIV  H211  H  HCH2  0   0.204  -3.0683   1.0009   1.1465
 BIV  H212  H  HCH2  0   0.222  -2.0241   2.2187   0.4642
 BIV  H281  H  HCH2  0   0.214  -3.7627   2.6667  -1.3156
 BIV  H282  H  HCH2  0   0.216  -4.8447   1.5768  -0.4723
 BIV  H291  H  HCH2  0   0.214  -4.4929   2.9652   1.6368
 BIV  H292  H  HCH2  0   0.216  -3.6124   4.1223   0.6725
 BIV  HO4   H  HOH1  0   0.439  -6.8541   2.7316   1.1206
 BIV  H321  H  HCH3  0   0.222  -5.2061   5.9109   1.3520
 BIV  H322  H  HCH3  0   0.229  -6.9416   5.6764   1.1358
 BIV  H323  H  HCH3  0   0.224  -6.0594   4.7274   2.3375
 BIV  H331  H  HCH3  0   0.234  -5.5558   3.9686  -1.8834
 BIV  H332  H  HCH3  0   0.229  -6.6026   5.2679  -1.3084
 BIV  H333  H  HCH3  0   0.222  -4.8519   5.4209  -1.1726

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
 BIV  O2   C3    single  1.412  0.020  1.412
 BIV  O2   HO2   single  0.850  0.020  0.980
 BIV  O3   C25   single  1.423  0.020  1.423
 BIV  O3   HO3   single  0.850  0.020  0.980
 BIV  C1   C2    single  1.522  0.020  1.522
 BIV  C1   C10   single  1.512  0.020  1.512
 BIV  C1   O1    single  1.416  0.020  1.416
 BIV  C1   H1    single  0.970  0.020  1.090
 BIV  C2   C3    single  1.522  0.020  1.522
 BIV  C2   H21   single  0.970  0.020  1.090
 BIV  C2   H22   single  0.970  0.020  1.090
 BIV  C3   C4    single  1.532  0.020  1.532
 BIV  C3   H3    single  0.970  0.020  1.090
 BIV  C4   C5    single  1.505  0.020  1.505
 BIV  C4   H41   single  0.970  0.020  1.090
 BIV  C4   H42   single  0.970  0.020  1.090
 BIV  C5   C6    double  1.345  0.020  1.345
 BIV  C5   C10   single  1.475  0.020  1.475
 BIV  C6   C7    single  1.450  0.020  1.450
 BIV  C6   H6    single  0.930  0.020  1.080
 BIV  C7   C8    double  1.343  0.020  1.343
 BIV  C7   H7    single  0.930  0.020  1.080
 BIV  C8   C9    single  1.505  0.020  1.505
 BIV  C8   C14   single  1.496  0.020  1.496
 BIV  C9   C11   single  1.532  0.020  1.532
 BIV  C9   H91   single  0.970  0.020  1.090
 BIV  C9   H92   single  0.970  0.020  1.090
 BIV  C10  C19   double  1.332  0.020  1.332
 BIV  C11  C12   single  1.529  0.020  1.529
 BIV  C11  H111  single  0.970  0.020  1.090
 BIV  C11  H112  single  0.970  0.020  1.090
 BIV  C12  C13   single  1.531  0.020  1.531
 BIV  C12  H121  single  0.970  0.020  1.090
 BIV  C12  H122  single  0.970  0.020  1.090
 BIV  C13  C14   single  1.550  0.020  1.550
 BIV  C13  C17   single  1.549  0.020  1.549
 BIV  C13  C18   single  1.530  0.020  1.530
 BIV  C14  C15   single  1.521  0.020  1.521
 BIV  C14  H14   single  0.970  0.020  1.090
 BIV  C15  C16   single  1.541  0.020  1.541
 BIV  C15  H151  single  0.970  0.020  1.090
 BIV  C15  H152  single  0.970  0.020  1.090
 BIV  C16  C17   single  1.549  0.020  1.549
 BIV  C16  H161  single  0.970  0.020  1.090
 BIV  C16  H162  single  0.970  0.020  1.090
 BIV  C17  C20   single  1.537  0.020  1.537
 BIV  C17  H17   single  0.970  0.020  1.090
 BIV  C18  H181  single  0.970  0.020  1.090
 BIV  C18  H182  single  0.970  0.020  1.090
 BIV  C18  H183  single  0.970  0.020  1.090
 BIV  C19  H191  single  0.930  0.020  1.080
 BIV  C19  H192  single  0.930  0.020  1.080
 BIV  C20  C22   single  1.537  0.020  1.537
 BIV  C20  C21   single  1.534  0.020  1.534
 BIV  C20  H20   single  0.970  0.020  1.090
 BIV  C22  C23   single  1.527  0.020  1.527
 BIV  C22  H221  single  0.970  0.020  1.090
 BIV  C22  H222  single  0.970  0.020  1.090
 BIV  C23  C24   single  1.524  0.020  1.524
 BIV  C23  H231  single  0.970  0.020  1.090
 BIV  C23  H232  single  0.970  0.020  1.090
 BIV  C24  C25   single  1.531  0.020  1.531
 BIV  C24  H241  single  0.970  0.020  1.090
 BIV  C24  H242  single  0.970  0.020  1.090
 BIV  C25  C26   single  1.528  0.020  1.528
 BIV  C25  C27   single  1.529  0.020  1.529
 BIV  C26  H261  single  0.970  0.020  1.090
 BIV  C26  H262  single  0.970  0.020  1.090
 BIV  C26  H263  single  0.970  0.020  1.090
 BIV  C27  H271  single  0.970  0.020  1.090
 BIV  C27  H272  single  0.970  0.020  1.090
 BIV  C27  H273  single  0.970  0.020  1.090
 BIV  O1   HO1   single  0.850  0.020  0.980
 BIV  C21  C28   single  1.526  0.020  1.526
 BIV  C21  H211  single  0.970  0.020  1.090
 BIV  C21  H212  single  0.970  0.020  1.090
 BIV  C28  C29   single  1.524  0.020  1.524
 BIV  C28  H281  single  0.970  0.020  1.090
 BIV  C28  H282  single  0.970  0.020  1.090
 BIV  C29  C30   single  1.535  0.020  1.535
 BIV  C29  H291  single  0.970  0.020  1.090
 BIV  C29  H292  single  0.970  0.020  1.090
 BIV  C30  O4    single  1.423  0.020  1.423
 BIV  C30  C32   single  1.529  0.020  1.529
 BIV  C30  C33   single  1.523  0.020  1.523
 BIV  O4   HO4   single  0.850  0.020  0.980
 BIV  C32  H321  single  0.970  0.020  1.090
 BIV  C32  H322  single  0.970  0.020  1.090
 BIV  C32  H323  single  0.970  0.020  1.090
 BIV  C33  H331  single  0.970  0.020  1.090
 BIV  C33  H332  single  0.970  0.020  1.090
 BIV  C33  H333  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
 BIV  HO2   O2   C3    108.14  3.000
 BIV  HO3   O3   C25   108.02  3.000
 BIV  H1    C1   O1    110.65  3.000
 BIV  H1    C1   C10   108.86  3.000
 BIV  O1    C1   C10   110.14  3.000
 BIV  H1    C1   C2    108.82  3.000
 BIV  O1    C1   C2    107.56  3.000
 BIV  C10   C1   C2    110.80  3.000
 BIV  H22   C2   H21   107.02  3.000
 BIV  H22   C2   C3    110.55  3.000
 BIV  H21   C2   C3    109.23  3.000
 BIV  H22   C2   C1    109.60  3.000
 BIV  H21   C2   C1    108.28  3.000
 BIV  C3    C2   C1    112.02  3.000
 BIV  H3    C3   C4    108.10  3.000
 BIV  H3    C3   C2    109.07  3.000
 BIV  C4    C3   C2    110.05  3.000
 BIV  H3    C3   O2    110.29  3.000
 BIV  C4    C3   O2    111.72  3.000
 BIV  C2    C3   O2    107.59  3.000
 BIV  H42   C4   H41   107.43  3.000
 BIV  H42   C4   C5    110.46  3.000
 BIV  H41   C4   C5    109.58  3.000
 BIV  H42   C4   C3    110.15  3.000
 BIV  H41   C4   C3    107.88  3.000
 BIV  C5    C4   C3    111.23  3.000
 BIV  C10   C5   C6    124.68  3.000
 BIV  C10   C5   C4    113.33  3.000
 BIV  C6    C5   C4    121.97  3.000
 BIV  H6    C6   C7    117.35  3.000
 BIV  H6    C6   C5    116.60  3.000
 BIV  C7    C6   C5    126.00  3.000
 BIV  H7    C7   C8    117.77  3.000
 BIV  H7    C7   C6    115.61  3.000
 BIV  C8    C7   C6    126.61  3.000
 BIV  C14   C8   C9    111.55  3.000
 BIV  C14   C8   C7    122.78  3.000
 BIV  C9    C8   C7    125.65  3.000
 BIV  H92   C9   H91   106.35  3.000
 BIV  H92   C9   C11   109.89  3.000
 BIV  H91   C9   C11   108.18  3.000
 BIV  H92   C9   C8    112.40  3.000
 BIV  H91   C9   C8    107.54  3.000
 BIV  C11   C9   C8    112.19  3.000
 BIV  C19   C10  C5    124.21  3.000
 BIV  C19   C10  C1    121.24  3.000
 BIV  C5    C10  C1    114.53  3.000
 BIV  H112  C11  H111  105.99  3.000
 BIV  H112  C11  C12   109.85  3.000
 BIV  H111  C11  C12   109.50  3.000
 BIV  H112  C11  C9    109.47  3.000
 BIV  H111  C11  C9    109.01  3.000
 BIV  C12   C11  C9    112.79  3.000
 BIV  H122  C12  H121  106.32  3.000
 BIV  H122  C12  C13   111.85  3.000
 BIV  H121  C12  C13   108.58  3.000
 BIV  H122  C12  C11   108.94  3.000
 BIV  H121  C12  C11   109.16  3.000
 BIV  C13   C12  C11   111.81  3.000
 BIV  C18   C13  C17   110.95  3.000
 BIV  C18   C13  C14   110.94  3.000
 BIV  C17   C13  C14    99.80  3.000
 BIV  C18   C13  C12   110.92  3.000
 BIV  C17   C13  C12   116.32  3.000
 BIV  C14   C13  C12   107.29  3.000
 BIV  H14   C14  C15   107.01  3.000
 BIV  H14   C14  C13   105.00  3.000
 BIV  C15   C14  C13   104.32  3.000
 BIV  H14   C14  C8    106.04  3.000
 BIV  C15   C14  C8    120.70  3.000
 BIV  C13   C14  C8    112.66  3.000
 BIV  H152  C15  H151  106.76  3.000
 BIV  H152  C15  C16   112.90  3.000
 BIV  H151  C15  C16   110.29  3.000
 BIV  H152  C15  C14   112.08  3.000
 BIV  H151  C15  C14   111.13  3.000
 BIV  C16   C15  C14   103.75  3.000
 BIV  H162  C16  H161  106.03  3.000
 BIV  H162  C16  C17   110.90  3.000
 BIV  H161  C16  C17   110.36  3.000
 BIV  H162  C16  C15   111.83  3.000
 BIV  H161  C16  C15   110.51  3.000
 BIV  C17   C16  C15   107.25  3.000
 BIV  H17   C17  C20   107.52  3.000
 BIV  H17   C17  C16   107.85  3.000
 BIV  C20   C17  C16   112.23  3.000
 BIV  H17   C17  C13   105.75  3.000
 BIV  C20   C17  C13   119.43  3.000
 BIV  C16   C17  C13   103.43  3.000
 BIV  H183  C18  H182  107.36  3.000
 BIV  H183  C18  H181  107.32  3.000
 BIV  H182  C18  H181  106.60  3.000
 BIV  H183  C18  C13   111.15  3.000
 BIV  H182  C18  C13   112.26  3.000
 BIV  H181  C18  C13   111.86  3.000
 BIV  H192  C19  H191  116.78  3.000
 BIV  H192  C19  C10   122.03  3.000
 BIV  H191  C19  C10   121.18  3.000
 BIV  H20   C20  C21   107.13  3.000
 BIV  H20   C20  C22   106.03  3.000
 BIV  C21   C20  C22   112.06  3.000
 BIV  H20   C20  C17   107.75  3.000
 BIV  C21   C20  C17   112.53  3.000
 BIV  C22   C20  C17   110.95  3.000
 BIV  H222  C22  H221  105.01  3.000
 BIV  H222  C22  C23   108.70  3.000
 BIV  H221  C22  C23   108.90  3.000
 BIV  H222  C22  C20   109.15  3.000
 BIV  H221  C22  C20   108.99  3.000
 BIV  C23   C22  C20   115.57  3.000
 BIV  H232  C23  H231  106.38  3.000
 BIV  H232  C23  C24   109.70  3.000
 BIV  H231  C23  C24   109.99  3.000
 BIV  H232  C23  C22   109.94  3.000
 BIV  H231  C23  C22   109.53  3.000
 BIV  C24   C23  C22   111.19  3.000
 BIV  H242  C24  H241  105.93  3.000
 BIV  H242  C24  C25   107.83  3.000
 BIV  H241  C24  C25   108.29  3.000
 BIV  H242  C24  C23   109.15  3.000
 BIV  H241  C24  C23   108.99  3.000
 BIV  C25   C24  C23   116.17  3.000
 BIV  C27   C25  C26   109.49  3.000
 BIV  C27   C25  C24   109.23  3.000
 BIV  C26   C25  C24   111.56  3.000
 BIV  C27   C25  O3    109.83  3.000
 BIV  C26   C25  O3    110.16  3.000
 BIV  C24   C25  O3    106.54  3.000
 BIV  H263  C26  H262  107.89  3.000
 BIV  H263  C26  H261  107.72  3.000
 BIV  H262  C26  H261  107.46  3.000
 BIV  H263  C26  C25   111.85  3.000
 BIV  H262  C26  C25   111.10  3.000
 BIV  H261  C26  C25   110.64  3.000
 BIV  H273  C27  H272  107.40  3.000
 BIV  H273  C27  H271  108.06  3.000
 BIV  H272  C27  H271  107.92  3.000
 BIV  H273  C27  C25   111.08  3.000
 BIV  H272  C27  C25   111.21  3.000
 BIV  H271  C27  C25   111.01  3.000
 BIV  HO1   O1   C1    108.17  3.000
 BIV  H212  C21  H211  105.64  3.000
 BIV  H212  C21  C28   107.69  3.000
 BIV  H211  C21  C28   109.03  3.000
 BIV  H212  C21  C20   108.45  3.000
 BIV  H211  C21  C20   109.90  3.000
 BIV  C28   C21  C20   115.65  3.000
 BIV  H282  C28  H281  106.43  3.000
 BIV  H282  C28  C29   109.24  3.000
 BIV  H281  C28  C29   110.15  3.000
 BIV  H282  C28  C21   110.16  3.000
 BIV  H281  C28  C21   109.42  3.000
 BIV  C29   C28  C21   111.33  3.000
 BIV  H292  C29  H291  105.41  3.000
 BIV  H292  C29  C30   108.56  3.000
 BIV  H291  C29  C30   108.10  3.000
 BIV  H292  C29  C28   109.56  3.000
 BIV  H291  C29  C28   108.90  3.000
 BIV  C30   C29  C28   115.80  3.000
 BIV  C33   C30  C32   109.83  3.000
 BIV  C33   C30  O4    106.01  3.000
 BIV  C32   C30  O4    109.78  3.000
 BIV  C33   C30  C29   111.46  3.000
 BIV  C32   C30  C29   109.19  3.000
 BIV  O4    C30  C29   110.52  3.000
 BIV  HO4   O4   C30   108.04  3.000
 BIV  H323  C32  H322  107.97  3.000
 BIV  H323  C32  H321  107.43  3.000
 BIV  H322  C32  H321  107.92  3.000
 BIV  H323  C32  C30   111.05  3.000
 BIV  H322  C32  C30   111.00  3.000
 BIV  H321  C32  C30   111.30  3.000
 BIV  H333  C33  H332  107.72  3.000
 BIV  H333  C33  H331  107.88  3.000
 BIV  H332  C33  H331  107.91  3.000
 BIV  H333  C33  C30   110.47  3.000
 BIV  H332  C33  C30   110.89  3.000
 BIV  H331  C33  C30   111.81  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
 BIV  Var_01  C4    C5   C10  C1    -50.65  30.0  1
 BIV  Var_02  C10   C5   C4   C3     52.66  30.0  1
 BIV  Var_03  C12   C11  C9   C8     49.93  30.0  1
 BIV  Var_04  C13   C12  C11  C9    -53.62  30.0  1
 BIV  Var_05  C14   C8   C9   C11   -51.62  30.0  1
 BIV  Var_06  C17   C16  C15  C14     7.87  30.0  1
 BIV  Var_07  C7    C6   C5   C4    175.23  30.0  2
 BIV  Var_08  C8    C7   C6   C5    173.79  30.0  2
 BIV  Var_09  C9    C8   C7   C6     -3.62  30.0  2
 BIV  Var_10  H191  C19  C10  C1     -0.24  30.0  2
 BIV  Var_11  C23   C22  C20  C17    64.78  30.0  3
 BIV  Var_12  C28   C21  C20  C17  -172.13  30.0  3
 BIV  Var_13  C23   C24  C25  O3     61.67  30.0  2
 BIV  Var_14  C24   C23  C22  C20  -179.26  30.0  3
 BIV  Var_15  C29   C28  C21  C20  -172.30  30.0  3
 BIV  Var_16  C25   C24  C23  C22  -178.60  30.0  3
 BIV  Var_17  C30   C29  C28  C21  -171.82  30.0  3
 BIV  Var_18  O4    C30  C29  C28    58.52  30.0  3
 BIV  Var_19  H261  C26  C25  O3     64.45  30.0  3
 BIV  Var_20  H271  C27  C25  O3     58.21  30.0  3
 BIV  Var_21  H321  C32  C30  C29    60.85  30.0  3
 BIV  Var_22  H331  C33  C30  C29    62.62  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
 BIV  chir_01  C1   C2   C10  O1   negativ
 BIV  chir_02  C3   O2   C4   C2   positiv
 BIV  chir_03  C13  C14  C17  C12  negativ
 BIV  chir_04  C14  C8   C13  C15  negativ
 BIV  chir_05  C17  C13  C16  C20  positiv

