# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 04:56:55 2022
#   Inital geometry file: a 189 line input string
#   Ligand name: (1R,2S,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)[C@H](OCCCO)[C@H](O)C/3=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
 OCC  OCC  (1R,2S,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol  ligand  85  35  .  2022-09-15  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_OCC
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
 OCC  C5    C  C     0   0.111   -3.4638   1.9109  -0.5924
 OCC  C10   C  C     0   0.065   -3.6498   0.7081  -1.4228
 OCC  C1    C  CH1   0  -0.066   -4.4738  -0.3753  -0.7687
 OCC  C2    C  CH1   0   0.049   -5.8071   0.1929  -0.2724
 OCC  C3    C  CH1   0   0.044   -5.5910   1.3886   0.6487
 OCC  C4    C  CH2   0  -0.547   -4.7600   2.4596  -0.0669
 OCC  C6    C  C1    0  -0.302   -2.2762   2.4632  -0.2912
 OCC  C7    C  C1    0  -0.361   -0.9760   1.9519  -0.6771
 OCC  C8    C  C     0   0.155    0.2119   2.5288  -0.4341
 OCC  C14   C  CH1   0  -0.245    1.5152   1.8955  -0.8081
 OCC  C13   C  CT    0  -0.065    2.4345   1.6766   0.4219
 OCC  C12   C  CH2   0  -0.419    2.6978   3.0520   1.0414
 OCC  C11   C  CH2   0  -0.435    1.3974   3.7655   1.4110
 OCC  C9    C  CH2   0  -0.505    0.4205   3.8609   0.2335
 OCC  C15   C  CH2   0  -0.453    1.5531   0.5662  -1.5439
 OCC  C16   C  CH2   0  -0.446    2.9979   0.0769  -1.3319
 OCC  C17   C  CH1   0  -0.161    3.6459   0.9962  -0.2607
 OCC  C19   C  C2    0  -0.585   -3.1684   0.5629  -2.6560
 OCC  O2    O  OH1   0  -0.669   -6.8615   1.8829   1.0040
 OCC  O1    O  OH1   0  -0.659   -3.7961  -0.9065   0.3486
 OCC  C20   C  CH1   0  -0.230    4.6667   0.2381   0.6012
 OCC  C22   C  CH2   0  -0.403    5.7817  -0.3131  -0.2997
 OCC  C18   C  CH3   0  -0.678    1.7722   0.7394   1.4338
 OCC  C21   C  CH3   0  -0.673    5.2485   1.0796   1.7333
 OCC  C23   C  CH2   0  -0.431    6.8354  -1.1599   0.4108
 OCC  C24   C  CH2   0  -0.428    7.7600  -1.8559  -0.5810
 OCC  C25   C  CT    0   0.203    8.8109  -2.7957   0.0275
 OCC  O25   O  OH1   0  -0.678    8.1832  -3.8294   0.7778
 OCC  C27   C  CH3   0  -0.666    9.6505  -3.4036  -1.0962
 OCC  C26   C  CH3   0  -0.666    9.7193  -2.0586   1.0042
 OCC  O28   O  O2    0  -0.494   -6.5584  -0.7670   0.4226
 OCC  C29   C  CH2   0  -0.142   -7.2608  -1.6742  -0.3938
 OCC  C30   C  CH2   0  -0.498   -8.1097  -2.5703   0.4879
 OCC  C31   C  CH2   0  -0.144   -8.9132  -3.5497  -0.3462
 OCC  O32   O  OH1   0  -0.673   -9.6737  -4.3668   0.5176
 OCC  H1    H  HCH1  0   0.231   -4.6733  -1.1564  -1.5160
 OCC  H2    H  HCH1  0   0.218   -6.3600   0.5437  -1.1604
 OCC  H3    H  HCH1  0   0.214   -5.0398   1.0584   1.5396
 OCC  H41   H  HCH2  0   0.253   -4.5789   3.2954   0.6139
 OCC  H42   H  HCH2  0   0.242   -5.3570   2.8453  -0.9023
 OCC  H6    H  H     0   0.234   -2.2977   3.3501   0.3344
 OCC  H7    H  H     0   0.230   -0.9787   1.0022  -1.1998
 OCC  H14   H  HCH1  0   0.230    2.0458   2.6280  -1.4379
 OCC  H121  H  HCH2  0   0.211    3.2460   3.6633   0.3141
 OCC  H122  H  HCH2  0   0.232    3.3325   2.9850   1.9263
 OCC  H111  H  HCH2  0   0.233    1.6229   4.7725   1.7699
 OCC  H112  H  HCH2  0   0.222    0.9118   3.2495   2.2435
 OCC  H91   H  HCH2  0   0.232    0.8486   4.5434  -0.5111
 OCC  H92   H  HCH2  0   0.244   -0.5149   4.3128   0.5647
 OCC  H151  H  HCH2  0   0.234    1.2893   0.6697  -2.5974
 OCC  H152  H  HCH2  0   0.220    0.8462  -0.1432  -1.1092
 OCC  H161  H  HCH2  0   0.232    3.5681   0.0964  -2.2614
 OCC  H162  H  HCH2  0   0.221    3.0066  -0.9623  -0.9929
 OCC  H17   H  HCH1  0   0.204    4.1938   1.7950  -0.7820
 OCC  H191  H  H     0   0.246   -3.3555  -0.3374  -3.2290
 OCC  H192  H  H     0   0.248   -2.5853   1.3373  -3.1375
 OCC  HO2   H  HOH1  0   0.451   -6.7384   2.5809   1.6549
 OCC  HO1   H  HOH1  0   0.451   -2.9345  -1.2180   0.0538
 OCC  H20   H  HCH1  0   0.203    4.1583  -0.6261   1.0489
 OCC  H221  H  HCH2  0   0.226    5.3327  -0.9243  -1.0879
 OCC  H222  H  HCH2  0   0.203    6.2726   0.5236  -0.8121
 OCC  H181  H  HCH3  0   0.235    0.7967   1.1115   1.7481
 OCC  H182  H  HCH3  0   0.232    1.6089  -0.2596   1.0261
 OCC  H183  H  HCH3  0   0.230    2.3832   0.6316   2.3310
 OCC  H211  H  HCH3  0   0.210    5.7195   1.9892   1.3509
 OCC  H212  H  HCH3  0   0.229    4.4882   1.3760   2.4541
 OCC  H213  H  HCH3  0   0.234    6.0042   0.5258   2.2910
 OCC  H231  H  HCH2  0   0.220    7.4283  -0.5346   1.0817
 OCC  H232  H  HCH2  0   0.208    6.3375  -1.9056   1.0385
 OCC  H241  H  HCH2  0   0.215    7.1518  -2.4314  -1.2913
 OCC  H242  H  HCH2  0   0.215    8.2776  -1.1006  -1.1823
 OCC  H25   H  HOH1  0   0.439    7.6020  -4.3189   0.1858
 OCC  H271  H  HCH3  0   0.222   10.1736  -2.6291  -1.6588
 OCC  H272  H  HCH3  0   0.229   10.3980  -4.0915  -0.6970
 OCC  H273  H  HCH3  0   0.224    9.0243  -3.9551  -1.8022
 OCC  H261  H  HCH3  0   0.233    9.1687  -1.6841   1.8679
 OCC  H262  H  HCH3  0   0.230   10.5117  -2.7139   1.3713
 OCC  H263  H  HCH3  0   0.222   10.1937  -1.2071   0.5147
 OCC  H291  H  HCH2  0   0.199   -7.9003  -1.1311  -1.1047
 OCC  H292  H  HCH2  0   0.200   -6.5763  -2.2908  -0.9915
 OCC  H301  H  HCH2  0   0.232   -7.4640  -3.1204   1.1786
 OCC  H302  H  HCH2  0   0.231   -8.7877  -1.9554   1.0864
 OCC  H311  H  HCH2  0   0.193   -9.5586  -2.9939  -1.0396
 OCC  H312  H  HCH2  0   0.192   -8.2309  -4.1485  -0.9638
 OCC  H32   H  HOH1  0   0.453  -10.1852  -4.9757  -0.0223

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
 OCC  C5   C10   single  1.473  0.020  1.473
 OCC  C5   C4    single  1.502  0.020  1.502
 OCC  C5   C6    double  1.344  0.020  1.344
 OCC  C10  C1    single  1.510  0.020  1.510
 OCC  C10  C19   double  1.332  0.020  1.332
 OCC  C1   C2    single  1.532  0.020  1.532
 OCC  C1   O1    single  1.411  0.020  1.411
 OCC  C1   H1    single  0.970  0.020  1.090
 OCC  C2   C3    single  1.525  0.020  1.525
 OCC  C2   O28   single  1.403  0.020  1.403
 OCC  C2   H2    single  0.970  0.020  1.090
 OCC  C3   C4    single  1.533  0.020  1.533
 OCC  C3   O2    single  1.409  0.020  1.409
 OCC  C3   H3    single  0.970  0.020  1.090
 OCC  C4   H41   single  0.970  0.020  1.090
 OCC  C4   H42   single  0.970  0.020  1.090
 OCC  C6   C7    single  1.449  0.020  1.449
 OCC  C6   H6    single  0.930  0.020  1.080
 OCC  C7   C8    double  1.343  0.020  1.343
 OCC  C7   H7    single  0.930  0.020  1.080
 OCC  C8   C14   single  1.496  0.020  1.496
 OCC  C8   C9    single  1.505  0.020  1.505
 OCC  C14  C13   single  1.551  0.020  1.551
 OCC  C14  C15   single  1.520  0.020  1.520
 OCC  C14  H14   single  0.970  0.020  1.090
 OCC  C13  C12   single  1.531  0.020  1.531
 OCC  C13  C17   single  1.548  0.020  1.548
 OCC  C13  C18   single  1.530  0.020  1.530
 OCC  C12  C11   single  1.529  0.020  1.529
 OCC  C12  H121  single  0.970  0.020  1.090
 OCC  C12  H122  single  0.970  0.020  1.090
 OCC  C11  C9    single  1.533  0.020  1.533
 OCC  C11  H111  single  0.970  0.020  1.090
 OCC  C11  H112  single  0.970  0.020  1.090
 OCC  C9   H91   single  0.970  0.020  1.090
 OCC  C9   H92   single  0.970  0.020  1.090
 OCC  C15  C16   single  1.540  0.020  1.540
 OCC  C15  H151  single  0.970  0.020  1.090
 OCC  C15  H152  single  0.970  0.020  1.090
 OCC  C16  C17   single  1.553  0.020  1.553
 OCC  C16  H161  single  0.970  0.020  1.090
 OCC  C16  H162  single  0.970  0.020  1.090
 OCC  C17  C20   single  1.536  0.020  1.536
 OCC  C17  H17   single  0.970  0.020  1.090
 OCC  C19  H191  single  0.930  0.020  1.080
 OCC  C19  H192  single  0.930  0.020  1.080
 OCC  O2   HO2   single  0.850  0.020  0.980
 OCC  O1   HO1   single  0.850  0.020  0.980
 OCC  C20  C22   single  1.536  0.020  1.536
 OCC  C20  C21   single  1.526  0.020  1.526
 OCC  C20  H20   single  0.970  0.020  1.090
 OCC  C22  C23   single  1.527  0.020  1.527
 OCC  C22  H221  single  0.970  0.020  1.090
 OCC  C22  H222  single  0.970  0.020  1.090
 OCC  C18  H181  single  0.970  0.020  1.090
 OCC  C18  H182  single  0.970  0.020  1.090
 OCC  C18  H183  single  0.970  0.020  1.090
 OCC  C21  H211  single  0.970  0.020  1.090
 OCC  C21  H212  single  0.970  0.020  1.090
 OCC  C21  H213  single  0.970  0.020  1.090
 OCC  C23  C24   single  1.524  0.020  1.524
 OCC  C23  H231  single  0.970  0.020  1.090
 OCC  C23  H232  single  0.970  0.020  1.090
 OCC  C24  C25   single  1.536  0.020  1.536
 OCC  C24  H241  single  0.970  0.020  1.090
 OCC  C24  H242  single  0.970  0.020  1.090
 OCC  C25  O25   single  1.423  0.020  1.423
 OCC  C25  C27   single  1.529  0.020  1.529
 OCC  C25  C26   single  1.524  0.020  1.524
 OCC  O25  H25   single  0.850  0.020  0.980
 OCC  C27  H271  single  0.970  0.020  1.090
 OCC  C27  H272  single  0.970  0.020  1.090
 OCC  C27  H273  single  0.970  0.020  1.090
 OCC  C26  H261  single  0.970  0.020  1.090
 OCC  C26  H262  single  0.970  0.020  1.090
 OCC  C26  H263  single  0.970  0.020  1.090
 OCC  O28  C29   single  1.408  0.020  1.408
 OCC  C29  C30   single  1.517  0.020  1.517
 OCC  C29  H291  single  0.970  0.020  1.090
 OCC  C29  H292  single  0.970  0.020  1.090
 OCC  C30  C31   single  1.517  0.020  1.517
 OCC  C30  H301  single  0.970  0.020  1.090
 OCC  C30  H302  single  0.970  0.020  1.090
 OCC  C31  O32   single  1.411  0.020  1.411
 OCC  C31  H311  single  0.970  0.020  1.090
 OCC  C31  H312  single  0.970  0.020  1.090
 OCC  O32  H32   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
 OCC  C6    C5   C4    122.27  3.000
 OCC  C6    C5   C10   124.98  3.000
 OCC  C4    C5   C10   112.73  3.000
 OCC  C19   C10  C1    121.34  3.000
 OCC  C19   C10  C5    124.42  3.000
 OCC  C1    C10  C5    114.23  3.000
 OCC  H1    C1   O1    110.99  3.000
 OCC  H1    C1   C2    109.02  3.000
 OCC  O1    C1   C2    107.53  3.000
 OCC  H1    C1   C10   108.32  3.000
 OCC  O1    C1   C10   110.55  3.000
 OCC  C2    C1   C10   110.43  3.000
 OCC  H2    C2   O28   110.36  3.000
 OCC  H2    C2   C3    107.93  3.000
 OCC  O28   C2   C3    108.25  3.000
 OCC  H2    C2   C1    107.06  3.000
 OCC  O28   C2   C1    111.89  3.000
 OCC  C3    C2   C1    111.30  3.000
 OCC  H3    C3   O2    110.70  3.000
 OCC  H3    C3   C4    108.46  3.000
 OCC  O2    C3   C4    111.19  3.000
 OCC  H3    C3   C2    108.98  3.000
 OCC  O2    C3   C2    107.44  3.000
 OCC  C4    C3   C2    110.04  3.000
 OCC  H42   C4   H41   107.19  3.000
 OCC  H42   C4   C3    107.83  3.000
 OCC  H41   C4   C3    109.47  3.000
 OCC  H42   C4   C5    109.37  3.000
 OCC  H41   C4   C5    110.74  3.000
 OCC  C3    C4   C5    112.08  3.000
 OCC  H6    C6   C7    117.34  3.000
 OCC  H6    C6   C5    116.58  3.000
 OCC  C7    C6   C5    126.02  3.000
 OCC  H7    C7   C8    117.77  3.000
 OCC  H7    C7   C6    115.79  3.000
 OCC  C8    C7   C6    126.44  3.000
 OCC  C9    C8   C14   111.40  3.000
 OCC  C9    C8   C7    125.69  3.000
 OCC  C14   C8   C7    122.92  3.000
 OCC  H14   C14  C15   107.02  3.000
 OCC  H14   C14  C13   105.16  3.000
 OCC  C15   C14  C13   104.22  3.000
 OCC  H14   C14  C8    106.31  3.000
 OCC  C15   C14  C8    120.86  3.000
 OCC  C13   C14  C8    112.19  3.000
 OCC  C18   C13  C17   111.17  3.000
 OCC  C18   C13  C12   110.92  3.000
 OCC  C17   C13  C12   116.02  3.000
 OCC  C18   C13  C14   110.75  3.000
 OCC  C17   C13  C14   100.15  3.000
 OCC  C12   C13  C14   107.22  3.000
 OCC  H122  C12  H121  106.33  3.000
 OCC  H122  C12  C11   109.11  3.000
 OCC  H121  C12  C11   108.99  3.000
 OCC  H122  C12  C13   111.91  3.000
 OCC  H121  C12  C13   108.56  3.000
 OCC  C11   C12  C13   111.77  3.000
 OCC  H112  C11  H111  106.06  3.000
 OCC  H112  C11  C9    109.35  3.000
 OCC  H111  C11  C9    109.05  3.000
 OCC  H112  C11  C12   109.98  3.000
 OCC  H111  C11  C12   109.52  3.000
 OCC  C9    C11  C12   112.67  3.000
 OCC  H92   C9   H91   106.45  3.000
 OCC  H92   C9   C11   109.83  3.000
 OCC  H91   C9   C11   108.14  3.000
 OCC  H92   C9   C8    112.50  3.000
 OCC  H91   C9   C8    107.69  3.000
 OCC  C11   C9   C8    111.97  3.000
 OCC  H152  C15  H151  106.83  3.000
 OCC  H152  C15  C16   110.25  3.000
 OCC  H151  C15  C16   112.96  3.000
 OCC  H152  C15  C14   111.06  3.000
 OCC  H151  C15  C14   112.24  3.000
 OCC  C16   C15  C14   103.57  3.000
 OCC  H162  C16  H161  106.09  3.000
 OCC  H162  C16  C17   110.22  3.000
 OCC  H161  C16  C17   111.04  3.000
 OCC  H162  C16  C15   110.62  3.000
 OCC  H161  C16  C15   111.55  3.000
 OCC  C17   C16  C15   107.35  3.000
 OCC  H17   C17  C20   107.05  3.000
 OCC  H17   C17  C16   108.11  3.000
 OCC  C20   C17  C16   111.84  3.000
 OCC  H17   C17  C13   106.23  3.000
 OCC  C20   C17  C13   119.31  3.000
 OCC  C16   C17  C13   103.76  3.000
 OCC  H192  C19  H191  116.89  3.000
 OCC  H192  C19  C10   121.91  3.000
 OCC  H191  C19  C10   121.19  3.000
 OCC  HO2   O2   C3    108.04  3.000
 OCC  HO1   O1   C1    108.02  3.000
 OCC  H20   C20  C21   107.94  3.000
 OCC  H20   C20  C22   107.03  3.000
 OCC  C21   C20  C22   110.87  3.000
 OCC  H20   C20  C17   108.03  3.000
 OCC  C21   C20  C17   113.42  3.000
 OCC  C22   C20  C17   109.30  3.000
 OCC  H222  C22  H221  105.85  3.000
 OCC  H222  C22  C23   109.36  3.000
 OCC  H221  C22  C23   107.98  3.000
 OCC  H222  C22  C20   108.98  3.000
 OCC  H221  C22  C20   108.98  3.000
 OCC  C23   C22  C20   115.28  3.000
 OCC  H183  C18  H182  107.50  3.000
 OCC  H183  C18  H181  107.33  3.000
 OCC  H182  C18  H181  106.63  3.000
 OCC  H183  C18  C13   111.22  3.000
 OCC  H182  C18  C13   112.24  3.000
 OCC  H181  C18  C13   111.64  3.000
 OCC  H213  C21  H212  106.48  3.000
 OCC  H213  C21  H211  107.63  3.000
 OCC  H212  C21  H211  107.81  3.000
 OCC  H213  C21  C20   111.33  3.000
 OCC  H212  C21  C20   112.03  3.000
 OCC  H211  C21  C20   111.32  3.000
 OCC  H232  C23  H231  106.55  3.000
 OCC  H232  C23  C24   109.76  3.000
 OCC  H231  C23  C24   109.38  3.000
 OCC  H232  C23  C22   109.31  3.000
 OCC  H231  C23  C22   110.05  3.000
 OCC  C24   C23  C22   111.65  3.000
 OCC  H242  C24  H241  105.55  3.000
 OCC  H242  C24  C25   108.43  3.000
 OCC  H241  C24  C25   108.34  3.000
 OCC  H242  C24  C23   109.21  3.000
 OCC  H241  C24  C23   108.92  3.000
 OCC  C25   C24  C23   115.90  3.000
 OCC  C26   C25  C27   109.63  3.000
 OCC  C26   C25  O25   106.04  3.000
 OCC  C27   C25  O25   109.93  3.000
 OCC  C26   C25  C24   111.47  3.000
 OCC  C27   C25  C24   109.14  3.000
 OCC  O25   C25  C24   110.58  3.000
 OCC  H25   O25  C25   108.14  3.000
 OCC  H273  C27  H272  108.09  3.000
 OCC  H273  C27  H271  107.45  3.000
 OCC  H272  C27  H271  107.92  3.000
 OCC  H273  C27  C25   111.15  3.000
 OCC  H272  C27  C25   110.97  3.000
 OCC  H271  C27  C25   111.11  3.000
 OCC  H263  C26  H262  107.69  3.000
 OCC  H263  C26  H261  107.86  3.000
 OCC  H262  C26  H261  107.83  3.000
 OCC  H263  C26  C25   110.44  3.000
 OCC  H262  C26  C25   110.97  3.000
 OCC  H261  C26  C25   111.88  3.000
 OCC  C29   O28  C2    114.87  3.000
 OCC  H292  C29  H291  106.73  3.000
 OCC  H292  C29  C30   109.48  3.000
 OCC  H291  C29  C30   110.01  3.000
 OCC  H292  C29  O28   111.49  3.000
 OCC  H291  C29  O28   110.29  3.000
 OCC  C30   C29  O28   108.83  3.000
 OCC  H302  C30  H301  107.65  3.000
 OCC  H302  C30  C31   109.61  3.000
 OCC  H301  C30  C31   109.58  3.000
 OCC  H302  C30  C29   109.44  3.000
 OCC  H301  C30  C29   109.50  3.000
 OCC  C31   C30  C29   110.99  3.000
 OCC  H312  C31  H311  106.62  3.000
 OCC  H312  C31  O32   111.31  3.000
 OCC  H311  C31  O32   111.27  3.000
 OCC  H312  C31  C30   109.40  3.000
 OCC  H311  C31  C30   109.37  3.000
 OCC  O32   C31  C30   108.83  3.000
 OCC  H32   O32  C31   108.04  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
 OCC  Var_01  C3    C4   C5   C10    52.46  30.0  1
 OCC  Var_02  C4    C5   C10  C1    -51.92  30.0  1
 OCC  Var_03  C12   C11  C9   C8     50.29  30.0  1
 OCC  Var_04  C11   C9   C8   C14   -52.49  30.0  1
 OCC  Var_05  C17   C16  C15  C14    10.88  30.0  1
 OCC  Var_06  C9    C11  C12  C13   -53.70  30.0  1
 OCC  Var_07  C8    C7   C6   C5    176.70  30.0  2
 OCC  Var_08  C7    C6   C5   C10    -2.70  30.0  2
 OCC  Var_09  C14   C8   C7   C6    176.77  30.0  2
 OCC  Var_10  H191  C19  C10  C5   -178.63  30.0  2
 OCC  Var_11  C30   C29  O28  C2   -175.39  30.0  3
 OCC  Var_12  C24   C23  C22  C20   170.32  30.0  3
 OCC  Var_13  C25   C24  C23  C22  -176.80  30.0  3
 OCC  Var_14  O25   C25  C24  C23    59.09  30.0  3
 OCC  Var_15  C31   C30  C29  O28   178.75  30.0  3
 OCC  Var_16  O32   C31  C30  C29   179.43  30.0  3
 OCC  Var_17  H271  C27  C25  C24    60.88  30.0  3
 OCC  Var_18  H261  C26  C25  C24    64.02  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
 OCC  chir_01  C1   C10  C2   O1   positiv
 OCC  chir_02  C2   O28  C3   C1   negativ
 OCC  chir_03  C3   O2   C4   C2   positiv
 OCC  chir_04  C14  C8   C13  C15  negativ
 OCC  chir_05  C13  C12  C17  C14  positiv
 OCC  chir_06  C17  C13  C16  C20  positiv
 OCC  chir_07  C20  C17  C22  C21  negativ

