# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 01:25:32 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: (3alpha,8alpha)-cholest-5-ene-3,20-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
#
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
 HCD  HCD  (3alpha,8alpha)-cholest-5-ene-3,20-diol  ligand  75  29  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HCD
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
 HCD  C1    C  CH2   0  -0.431  -4.6471   1.3477  -1.0619
 HCD  O1    O  OH1   0  -0.678  -8.1472   0.0633  -1.1906
 HCD  C2    C  CH2   0  -0.467  -6.1706   1.3811  -1.0570
 HCD  O2    O  OH1   0  -0.676   3.3781   0.7348   1.7400
 HCD  C3    C  CH1   0   0.089  -6.7362  -0.0173  -1.2018
 HCD  C4    C  CH2   0  -0.547  -6.2062  -0.9049  -0.0788
 HCD  C5    C  C     0   0.206  -4.7013  -0.9080  -0.0216
 HCD  C6    C  C1    0  -0.328  -4.0298  -2.0584  -0.0036
 HCD  C7    C  CH2   0  -0.452  -2.5466  -2.1830   0.1013
 HCD  C8    C  CH1   0  -0.240  -1.8640  -0.8729   0.4769
 HCD  C9    C  CH1   0  -0.180  -2.5049   0.2963  -0.2823
 HCD  C10   C  CT    0  -0.129  -4.0176   0.4485   0.0242
 HCD  C11   C  CH2   0  -0.446  -1.7125   1.5946  -0.0906
 HCD  C12   C  CH2   0  -0.409  -0.2120   1.4595  -0.3664
 HCD  C13   C  CT    0  -0.057   0.4190   0.3400   0.4650
 HCD  C14   C  CH1   0  -0.183  -0.3820  -0.9366   0.1481
 HCD  C15   C  CH2   0  -0.441   0.4417  -2.0574   0.7662
 HCD  C16   C  CH2   0  -0.455   1.8951  -1.6037   0.5361
 HCD  C17   C  CH1   0  -0.174   1.8300  -0.1353   0.0267
 HCD  C18   C  CH3   0  -0.665   0.3676   0.6781   1.9584
 HCD  C19   C  CH3   0  -0.673  -4.2615   1.0656   1.4102
 HCD  C20   C  CT    0   0.213   3.1019   0.6881   0.3482
 HCD  C21   C  CH3   0  -0.681   2.9547   2.1413  -0.0868
 HCD  C22   C  CH2   0  -0.449   4.2841   0.0368  -0.4028
 HCD  C23   C  CH2   0  -0.427   5.6748   0.5584  -0.0552
 HCD  C24   C  CH2   0  -0.394   6.7563  -0.1995  -0.8183
 HCD  C25   C  CH1   0  -0.230   8.1942   0.2170  -0.5007
 HCD  C26   C  CH3   0  -0.659   8.5539  -0.0299   0.9612
 HCD  C27   C  CH3   0  -0.652   9.1661  -0.5231  -1.4151
 HCD  H1    H  HCH2  0   0.221  -4.3046   0.9992  -2.0430
 HCD  H1A   H  HCH2  0   0.236  -4.2746   2.3683  -0.9516
 HCD  HO1   H  HOH1  0   0.446  -8.4984  -0.8197  -1.3418
 HCD  H2    H  HCH2  0   0.220  -6.5426   1.8323  -0.1307
 HCD  H2A   H  HCH2  0   0.237  -6.5208   2.0144  -1.8767
 HCD  HO2   H  HOH1  0   0.437   3.5760  -0.1566   2.0431
 HCD  H3    H  HCH1  0   0.190  -6.3853  -0.4333  -2.1597
 HCD  H4    H  HCH2  0   0.229  -6.6234  -0.5396   0.8677
 HCD  H4A   H  HCH2  0   0.239  -6.5689  -1.9296  -0.2043
 HCD  H6    H  H     0   0.220  -4.5922  -2.9872  -0.0625
 HCD  H7    H  HCH2  0   0.237  -2.3007  -2.9595   0.8328
 HCD  H7A   H  HCH2  0   0.222  -2.1463  -2.5510  -0.8536
 HCD  H8    H  HCH1  0   0.214  -1.9881  -0.7188   1.5558
 HCD  H9    H  HCH1  0   0.203  -2.4348   0.0355  -1.3494
 HCD  H11   H  HCH2  0   0.232  -2.1138   2.3729  -0.7448
 HCD  H11A  H  HCH2  0   0.221  -1.8494   1.9677   0.9270
 HCD  H12   H  HCH2  0   0.207  -0.0514   1.2443  -1.4298
 HCD  H12A  H  HCH2  0   0.224   0.2569   2.4253  -0.1727
 HCD  H14   H  HCH1  0   0.205  -0.3210  -1.0636  -0.9447
 HCD  H15   H  HCH2  0   0.218   0.2186  -2.1576   1.8320
 HCD  H15A  H  HCH2  0   0.232   0.2335  -3.0273   0.3117
 HCD  H16   H  HCH2  0   0.207   2.4700  -1.6944   1.4615
 HCD  H16A  H  HCH2  0   0.236   2.3950  -2.2444  -0.1902
 HCD  H17   H  HCH1  0   0.212   1.7921  -0.1781  -1.0698
 HCD  H18   H  HCH3  0   0.219  -0.6581   0.7713   2.3159
 HCD  H18A  H  HCH3  0   0.225   0.8494  -0.0833   2.5717
 HCD  H18B  H  HCH3  0   0.228   0.8669   1.6230   2.1702
 HCD  H19   H  HCH3  0   0.234  -5.3177   1.0470   1.6810
 HCD  H19A  H  HCH3  0   0.232  -3.7245   0.5211   2.1882
 HCD  H19B  H  HCH3  0   0.229  -3.9447   2.1085   1.4508
 HCD  H21   H  HCH3  0   0.238   3.8963   2.6827   0.0144
 HCD  H21A  H  HCH3  0   0.221   2.6459   2.2041  -1.1306
 HCD  H21B  H  HCH3  0   0.236   2.2136   2.6686   0.5131
 HCD  H22   H  HCH2  0   0.231   4.2821  -1.0416  -0.2094
 HCD  H22A  H  HCH2  0   0.217   4.1146   0.1406  -1.4796
 HCD  H23   H  HCH2  0   0.212   5.7615   1.6266  -0.2779
 HCD  H23A  H  HCH2  0   0.215   5.8382   0.4554   1.0198
 HCD  H24   H  HCH2  0   0.200   6.6518  -1.2736  -0.6193
 HCD  H24A  H  HCH2  0   0.212   6.5845  -0.0761  -1.8936
 HCD  H25   H  HCH1  0   0.208   8.2893   1.2914  -0.7007
 HCD  H26   H  HCH3  0   0.210   8.4211  -1.0843   1.2190
 HCD  H26A  H  HCH3  0   0.224   9.5955   0.2292   1.1582
 HCD  H26B  H  HCH3  0   0.227   7.9395   0.5565   1.6447
 HCD  H27   H  HCH3  0   0.222   8.9600  -0.3212  -2.4679
 HCD  H27A  H  HCH3  0   0.223  10.2003  -0.2343  -1.2194
 HCD  H27B  H  HCH3  0   0.211   9.0913  -1.6036  -1.2658

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
 HCD  C1   C2    single  1.524  0.020  1.524
 HCD  C1   C10   single  1.544  0.020  1.544
 HCD  O1   C3    single  1.413  0.020  1.413
 HCD  C2   C3    single  1.515  0.020  1.515
 HCD  O2   C20   single  1.420  0.020  1.420
 HCD  C3   C4    single  1.526  0.020  1.526
 HCD  C4   C5    single  1.506  0.020  1.506
 HCD  C5   C6    double  1.332  0.020  1.332
 HCD  C5   C10   single  1.520  0.020  1.520
 HCD  C6   C7    single  1.492  0.020  1.492
 HCD  C7   C8    single  1.524  0.020  1.524
 HCD  C8   C9    single  1.534  0.020  1.534
 HCD  C8   C14   single  1.519  0.020  1.519
 HCD  C9   C10   single  1.551  0.020  1.551
 HCD  C9   C11   single  1.533  0.020  1.533
 HCD  C10  C19   single  1.537  0.020  1.537
 HCD  C11  C12   single  1.532  0.020  1.532
 HCD  C12  C13   single  1.531  0.020  1.531
 HCD  C13  C14   single  1.540  0.020  1.540
 HCD  C13  C17   single  1.552  0.020  1.552
 HCD  C13  C18   single  1.532  0.020  1.532
 HCD  C14  C15   single  1.522  0.020  1.522
 HCD  C15  C16   single  1.540  0.020  1.540
 HCD  C16  C17   single  1.556  0.020  1.556
 HCD  C17  C20   single  1.549  0.020  1.549
 HCD  C20  C21   single  1.524  0.020  1.524
 HCD  C20  C22   single  1.545  0.020  1.545
 HCD  C22  C23   single  1.525  0.020  1.525
 HCD  C23  C24   single  1.525  0.020  1.525
 HCD  C24  C25   single  1.530  0.020  1.530
 HCD  C25  C26   single  1.526  0.020  1.526
 HCD  C25  C27   single  1.526  0.020  1.526
 HCD  C1   H1    single  0.970  0.020  1.090
 HCD  C1   H1A   single  0.970  0.020  1.090
 HCD  O1   HO1   single  0.850  0.020  0.980
 HCD  C2   H2    single  0.970  0.020  1.090
 HCD  C2   H2A   single  0.970  0.020  1.090
 HCD  O2   HO2   single  0.850  0.020  0.980
 HCD  C3   H3    single  0.970  0.020  1.090
 HCD  C4   H4    single  0.970  0.020  1.090
 HCD  C4   H4A   single  0.970  0.020  1.090
 HCD  C6   H6    single  0.930  0.020  1.080
 HCD  C7   H7    single  0.970  0.020  1.090
 HCD  C7   H7A   single  0.970  0.020  1.090
 HCD  C8   H8    single  0.970  0.020  1.090
 HCD  C9   H9    single  0.970  0.020  1.090
 HCD  C11  H11   single  0.970  0.020  1.090
 HCD  C11  H11A  single  0.970  0.020  1.090
 HCD  C12  H12   single  0.970  0.020  1.090
 HCD  C12  H12A  single  0.970  0.020  1.090
 HCD  C14  H14   single  0.970  0.020  1.090
 HCD  C15  H15   single  0.970  0.020  1.090
 HCD  C15  H15A  single  0.970  0.020  1.090
 HCD  C16  H16   single  0.970  0.020  1.090
 HCD  C16  H16A  single  0.970  0.020  1.090
 HCD  C17  H17   single  0.970  0.020  1.090
 HCD  C18  H18   single  0.970  0.020  1.090
 HCD  C18  H18A  single  0.970  0.020  1.090
 HCD  C18  H18B  single  0.970  0.020  1.090
 HCD  C19  H19   single  0.970  0.020  1.090
 HCD  C19  H19A  single  0.970  0.020  1.090
 HCD  C19  H19B  single  0.970  0.020  1.090
 HCD  C21  H21   single  0.970  0.020  1.090
 HCD  C21  H21A  single  0.970  0.020  1.090
 HCD  C21  H21B  single  0.970  0.020  1.090
 HCD  C22  H22   single  0.970  0.020  1.090
 HCD  C22  H22A  single  0.970  0.020  1.090
 HCD  C23  H23   single  0.970  0.020  1.090
 HCD  C23  H23A  single  0.970  0.020  1.090
 HCD  C24  H24   single  0.970  0.020  1.090
 HCD  C24  H24A  single  0.970  0.020  1.090
 HCD  C25  H25   single  0.970  0.020  1.090
 HCD  C26  H26   single  0.970  0.020  1.090
 HCD  C26  H26A  single  0.970  0.020  1.090
 HCD  C26  H26B  single  0.970  0.020  1.090
 HCD  C27  H27   single  0.970  0.020  1.090
 HCD  C27  H27A  single  0.970  0.020  1.090
 HCD  C27  H27B  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
 HCD  H1A   C1   H1    106.31  3.000
 HCD  H1A   C1   C10   109.52  3.000
 HCD  H1    C1   C10   108.48  3.000
 HCD  H1A   C1   C2    108.68  3.000
 HCD  H1    C1   C2    108.80  3.000
 HCD  C10   C1   C2    114.72  3.000
 HCD  HO1   O1   C3    108.11  3.000
 HCD  H2A   C2   H2    106.65  3.000
 HCD  H2A   C2   C3    110.08  3.000
 HCD  H2    C2   C3    109.52  3.000
 HCD  H2A   C2   C1    109.30  3.000
 HCD  H2    C2   C1    110.56  3.000
 HCD  C3    C2   C1    110.65  3.000
 HCD  HO2   O2   C20   108.56  3.000
 HCD  H3    C3   C4    108.04  3.000
 HCD  H3    C3   C2    108.22  3.000
 HCD  C4    C3   C2    109.68  3.000
 HCD  H3    C3   O1    110.26  3.000
 HCD  C4    C3   O1    111.96  3.000
 HCD  C2    C3   O1    108.61  3.000
 HCD  H4A   C4   H4    106.55  3.000
 HCD  H4A   C4   C5    109.49  3.000
 HCD  H4    C4   C5    110.37  3.000
 HCD  H4A   C4   C3    110.18  3.000
 HCD  H4    C4   C3    108.01  3.000
 HCD  C5    C4   C3    112.09  3.000
 HCD  C10   C5   C6    122.93  3.000
 HCD  C10   C5   C4    116.67  3.000
 HCD  C6    C5   C4    120.40  3.000
 HCD  H6    C6   C7    116.52  3.000
 HCD  H6    C6   C5    118.44  3.000
 HCD  C7    C6   C5    125.04  3.000
 HCD  H7A   C7   H7    105.15  3.000
 HCD  H7A   C7   C8    109.80  3.000
 HCD  H7    C7   C8    110.14  3.000
 HCD  H7A   C7   C6    109.21  3.000
 HCD  H7    C7   C6    109.23  3.000
 HCD  C8    C7   C6    113.00  3.000
 HCD  H8    C8   C14   109.21  3.000
 HCD  H8    C8   C9    109.42  3.000
 HCD  C14   C8   C9    109.41  3.000
 HCD  H8    C8   C7    108.21  3.000
 HCD  C14   C8   C7    110.33  3.000
 HCD  C9    C8   C7    110.24  3.000
 HCD  H9    C9   C11   106.79  3.000
 HCD  H9    C9   C10   106.08  3.000
 HCD  C11   C9   C10   113.34  3.000
 HCD  H9    C9   C8    105.82  3.000
 HCD  C11   C9   C8    111.57  3.000
 HCD  C10   C9   C8    112.61  3.000
 HCD  C19   C10  C9    111.87  3.000
 HCD  C19   C10  C5    108.31  3.000
 HCD  C9    C10  C5    110.19  3.000
 HCD  C19   C10  C1    109.62  3.000
 HCD  C9    C10  C1    108.41  3.000
 HCD  C5    C10  C1    108.37  3.000
 HCD  H11A  C11  H11   105.57  3.000
 HCD  H11A  C11  C12   108.70  3.000
 HCD  H11   C11  C12   108.34  3.000
 HCD  H11A  C11  C9    109.94  3.000
 HCD  H11   C11  C9    109.78  3.000
 HCD  C12   C11  C9    114.15  3.000
 HCD  H12A  C12  H12   106.43  3.000
 HCD  H12A  C12  C13   111.96  3.000
 HCD  H12   C12  C13   108.83  3.000
 HCD  H12A  C12  C11   108.12  3.000
 HCD  H12   C12  C11   109.60  3.000
 HCD  C13   C12  C11   111.75  3.000
 HCD  C18   C13  C17   111.92  3.000
 HCD  C18   C13  C14   111.48  3.000
 HCD  C17   C13  C14    99.26  3.000
 HCD  C18   C13  C12   110.75  3.000
 HCD  C17   C13  C12   116.45  3.000
 HCD  C14   C13  C12   106.27  3.000
 HCD  H14   C14  C15   106.73  3.000
 HCD  H14   C14  C13   105.72  3.000
 HCD  C15   C14  C13   104.20  3.000
 HCD  H14   C14  C8    105.87  3.000
 HCD  C15   C14  C8    118.09  3.000
 HCD  C13   C14  C8    115.34  3.000
 HCD  H15A  C15  H15   106.59  3.000
 HCD  H15A  C15  C16   112.31  3.000
 HCD  H15   C15  C16   111.42  3.000
 HCD  H15A  C15  C14   112.47  3.000
 HCD  H15   C15  C14   110.66  3.000
 HCD  C16   C15  C14   103.49  3.000
 HCD  H16A  C16  H16   105.91  3.000
 HCD  H16A  C16  C17   110.85  3.000
 HCD  H16   C16  C17   112.18  3.000
 HCD  H16A  C16  C15   111.06  3.000
 HCD  H16   C16  C15   110.21  3.000
 HCD  C17   C16  C15   106.71  3.000
 HCD  H17   C17  C20   104.85  3.000
 HCD  H17   C17  C16   106.96  3.000
 HCD  C20   C17  C16   113.55  3.000
 HCD  H17   C17  C13   105.22  3.000
 HCD  C20   C17  C13   121.68  3.000
 HCD  C16   C17  C13   103.57  3.000
 HCD  H18B  C18  H18A  107.09  3.000
 HCD  H18B  C18  H18   107.05  3.000
 HCD  H18A  C18  H18   106.92  3.000
 HCD  H18B  C18  C13   111.44  3.000
 HCD  H18A  C18  C13   112.30  3.000
 HCD  H18   C18  C13   111.72  3.000
 HCD  H19B  C19  H19A  107.92  3.000
 HCD  H19B  C19  H19   106.76  3.000
 HCD  H19A  C19  H19   106.93  3.000
 HCD  H19B  C19  C10   111.81  3.000
 HCD  H19A  C19  C10   111.39  3.000
 HCD  H19   C19  C10   111.77  3.000
 HCD  C22   C20  C21   109.71  3.000
 HCD  C22   C20  C17   107.66  3.000
 HCD  C21   C20  C17   111.61  3.000
 HCD  C22   C20  O2    109.98  3.000
 HCD  C21   C20  O2    105.50  3.000
 HCD  C17   C20  O2    112.38  3.000
 HCD  H21B  C21  H21A  107.85  3.000
 HCD  H21B  C21  H21   107.21  3.000
 HCD  H21A  C21  H21   107.74  3.000
 HCD  H21B  C21  C20   111.71  3.000
 HCD  H21A  C21  C20   110.83  3.000
 HCD  H21   C21  C20   111.31  3.000
 HCD  H22A  C22  H22   105.46  3.000
 HCD  H22A  C22  C23   109.44  3.000
 HCD  H22   C22  C23   107.34  3.000
 HCD  H22A  C22  C20   108.64  3.000
 HCD  H22   C22  C20   109.14  3.000
 HCD  C23   C22  C20   116.28  3.000
 HCD  H23A  C23  H23   106.29  3.000
 HCD  H23A  C23  C24   109.85  3.000
 HCD  H23   C23  C24   109.09  3.000
 HCD  H23A  C23  C22   109.17  3.000
 HCD  H23   C23  C22   111.07  3.000
 HCD  C24   C23  C22   111.25  3.000
 HCD  H24A  C24  H24   105.85  3.000
 HCD  H24A  C24  C25   108.68  3.000
 HCD  H24   C24  C25   108.55  3.000
 HCD  H24A  C24  C23   108.90  3.000
 HCD  H24   C24  C23   109.15  3.000
 HCD  C25   C24  C23   115.29  3.000
 HCD  H25   C25  C27   108.09  3.000
 HCD  H25   C25  C26   108.23  3.000
 HCD  C27   C25  C26   110.22  3.000
 HCD  H25   C25  C24   108.07  3.000
 HCD  C27   C25  C24   110.01  3.000
 HCD  C26   C25  C24   112.11  3.000
 HCD  H26B  C26  H26A  107.28  3.000
 HCD  H26B  C26  H26   107.61  3.000
 HCD  H26A  C26  H26   107.60  3.000
 HCD  H26B  C26  C25   112.38  3.000
 HCD  H26A  C26  C25   111.07  3.000
 HCD  H26   C26  C25   110.69  3.000
 HCD  H27B  C27  H27A  107.57  3.000
 HCD  H27B  C27  H27   107.56  3.000
 HCD  H27A  C27  H27   107.63  3.000
 HCD  H27B  C27  C25   110.72  3.000
 HCD  H27A  C27  C25   111.58  3.000
 HCD  H27   C27  C25   111.59  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
 HCD  Var_01  C7   C6   C5   C4   -177.69   0.0  0
 HCD  Var_02  C10  C1   C2   C3    -56.80  30.0  1
 HCD  Var_03  C6   C5   C4   C3   -128.44  30.0  1
 HCD  Var_04  C8   C7   C6   C5     11.92  30.0  1
 HCD  Var_05  C13  C12  C11  C9    -54.67  30.0  1
 HCD  Var_06  C17  C16  C15  C14     9.82  30.0  1
 HCD  Var_07  C24  C23  C22  C20   177.71  30.0  3
 HCD  Var_08  C25  C24  C23  C22  -177.92  30.0  3
 HCD  Var_09  C26  C25  C24  C23    62.05  30.0  3
 HCD  Var_10  H26  C26  C25  C24    57.91  30.0  3
 HCD  Var_11  H27  C27  C25  C24    58.77  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
 HCD  chir_01  C3   O1   C2   C4   negativ
 HCD  chir_02  C8   C7   C9   C14  positiv
 HCD  chir_03  C9   C11  C10  C8   positiv
 HCD  chir_04  C10  C9   C5   C1   positiv
 HCD  chir_05  C13  C17  C14  C12  positiv
 HCD  chir_06  C14  C8   C13  C15  negativ
 HCD  chir_07  C17  C13  C16  C20  positiv
 HCD  chir_08  C20  C17  C21  C22  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 HCD  plan-1  C4   0.020
 HCD  plan-1  C5   0.020
 HCD  plan-1  C6   0.020
 HCD  plan-1  C7   0.020
 HCD  plan-1  C10  0.020
 HCD  plan-1  H6   0.020

