# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 16:24:42 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: (3beta,14beta,17alpha,20R)-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
 HC2  HC2  (3beta,14beta,17alpha,20R)-cholest-5-ene-3,20-diol  ligand  75  29  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HC2
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
 HC2  C1    C  CH2   0  -0.433   3.8255  -1.8252  -0.9485
 HC2  C2    C  CH2   0  -0.467   5.2172  -2.4168  -0.7613
 HC2  C3    C  CH1   0   0.089   6.2679  -1.3263  -0.8246
 HC2  C4    C  CH2   0  -0.549   5.9687  -0.2504   0.2178
 HC2  C5    C  C     0   0.208   4.5655   0.2849   0.0993
 HC2  C6    C  C1    0  -0.333   4.3429   1.5945  -0.0023
 HC2  C7    C  CH2   0  -0.449   2.9908   2.2271  -0.0570
 HC2  C8    C  CH1   0  -0.245   1.8825   1.2630   0.3488
 HC2  C9    C  CH1   0  -0.180   2.1101  -0.0924  -0.3384
 HC2  C10   C  CT    0  -0.124   3.4492  -0.7467   0.0892
 HC2  C11   C  CH2   0  -0.447   0.9092  -1.0346  -0.1863
 HC2  C12   C  CH2   0  -0.412  -0.4327  -0.3915  -0.5402
 HC2  C13   C  CT    0  -0.053  -0.6696   0.8837   0.2692
 HC2  C14   C  CH1   0  -0.176   0.5189   1.8134  -0.0371
 HC2  C15   C  CH2   0  -0.444   0.0933   3.1622   0.5255
 HC2  C16   C  CH2   0  -0.441  -1.4177   3.2157   0.2291
 HC2  C17   C  CH1   0  -0.183  -1.8370   1.7891  -0.2144
 HC2  C18   C  CH3   0  -0.726  -0.7547   0.5618   1.7664
 HC2  C19   C  CH3   0  -0.680   3.3397  -1.3868   1.4827
 HC2  C20   C  CT    0   0.206  -3.3178   1.4700   0.1230
 HC2  C21   C  CH3   0  -0.686  -4.1953   2.4343  -0.6746
 HC2  C22   C  CH2   0  -0.436  -3.6676   0.0152  -0.2240
 HC2  C23   C  CH2   0  -0.425  -5.1366  -0.3666  -0.0803
 HC2  C24   C  CH2   0  -0.394  -5.3497  -1.8699  -0.2330
 HC2  C25   C  CH1   0  -0.229  -6.7773  -2.3437   0.0439
 HC2  C26   C  CH3   0  -0.659  -7.7823  -1.7573  -0.9426
 HC2  C27   C  CH3   0  -0.652  -6.8438  -3.8677   0.0311
 HC2  O1    O  OH1   0  -0.677   7.5382  -1.9136  -0.6292
 HC2  O2    O  OH1   0  -0.682  -3.6295   1.7249   1.4875
 HC2  H11   H  HCH2  0   0.221   3.7691  -1.3797  -1.9482
 HC2  H12   H  HCH2  0   0.237   3.0871  -2.6298  -0.9299
 HC2  H21   H  HCH2  0   0.237   5.4020  -3.1594  -1.5423
 HC2  H22   H  HCH2  0   0.221   5.2896  -2.9444   0.1957
 HC2  H3    H  HCH1  0   0.189   6.2125  -0.8584  -1.8202
 HC2  H41   H  HCH2  0   0.240   6.6853   0.5710   0.1247
 HC2  H42   H  HCH2  0   0.231   6.1268  -0.6874   1.2114
 HC2  H6    H  H     0   0.221   5.1953   2.2684  -0.0292
 HC2  H71   H  HCH2  0   0.221   2.7990   2.6090  -1.0691
 HC2  H72   H  HCH2  0   0.237   2.9820   3.1086   0.5912
 HC2  H8    H  HCH1  0   0.213   1.9377   1.1383   1.4369
 HC2  H9    H  HCH1  0   0.204   2.2053   0.1316  -1.4122
 HC2  H111  H  HCH2  0   0.233   1.0485  -1.9134  -0.8204
 HC2  H112  H  HCH2  0   0.223   0.8520  -1.4120   0.8371
 HC2  H121  H  HCH2  0   0.209  -0.4534  -0.1375  -1.6066
 HC2  H122  H  HCH2  0   0.227  -1.2217  -1.1292  -0.3853
 HC2  H14   H  HCH1  0   0.204   0.5352   1.9201  -1.1337
 HC2  H151  H  HCH2  0   0.230   0.6329   3.9933   0.0691
 HC2  H152  H  HCH2  0   0.215   0.2885   3.2159   1.6001
 HC2  H161  H  HCH2  0   0.227  -1.6342   3.9412  -0.5564
 HC2  H162  H  HCH2  0   0.223  -1.9799   3.5333   1.1076
 HC2  H17   H  HCH1  0   0.213  -1.7822   1.7513  -1.3106
 HC2  H181  H  HCH3  0   0.245   0.1871   0.1760   2.1542
 HC2  H182  H  HCH3  0   0.239  -1.0058   1.4342   2.3714
 HC2  H183  H  HCH3  0   0.226  -1.4971  -0.2159   1.9660
 HC2  H191  H  HCH3  0   0.236   4.3126  -1.6705   1.8818
 HC2  H192  H  HCH3  0   0.231   2.8860  -0.7023   2.2016
 HC2  H193  H  HCH3  0   0.229   2.7322  -2.2927   1.4593
 HC2  H211  H  HCH3  0   0.237  -5.2529   2.2936  -0.4518
 HC2  H212  H  HCH3  0   0.242  -3.9511   3.4735  -0.4520
 HC2  H213  H  HCH3  0   0.222  -4.0566   2.2829  -1.7458
 HC2  H221  H  HCH2  0   0.219  -3.0830  -0.6437   0.4256
 HC2  H222  H  HCH2  0   0.217  -3.3306  -0.1991  -1.2434
 HC2  H231  H  HCH2  0   0.221  -5.7377   0.1665  -0.8202
 HC2  H232  H  HCH2  0   0.208  -5.5073  -0.0547   0.9016
 HC2  H241  H  HCH2  0   0.210  -4.6720  -2.3905   0.4535
 HC2  H242  H  HCH2  0   0.202  -5.0559  -2.1844  -1.2425
 HC2  H25   H  HCH1  0   0.207  -7.0508  -2.0027   1.0502
 HC2  H261  H  HCH3  0   0.211  -7.5313  -2.0427  -1.9676
 HC2  H262  H  HCH3  0   0.224  -8.7914  -2.1190  -0.7366
 HC2  H263  H  HCH3  0   0.227  -7.8129  -0.6679  -0.9005
 HC2  H271  H  HCH3  0   0.211  -6.5798  -4.2631  -0.9533
 HC2  H272  H  HCH3  0   0.222  -6.1545  -4.3025   0.7575
 HC2  H273  H  HCH3  0   0.223  -7.8470  -4.2256   0.2702
 HC2  HO1   H  HOH1  0   0.446   8.2052  -1.2251  -0.7151
 HC2  HO2   H  HOH1  0   0.445  -3.1697   1.0794   2.0316

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
 HC2  C1   C2    single  1.524  0.020  1.524
 HC2  C1   C10   single  1.543  0.020  1.543
 HC2  C1   H11   single  0.970  0.020  1.090
 HC2  C1   H12   single  0.970  0.020  1.090
 HC2  C2   C3    single  1.516  0.020  1.516
 HC2  C2   H21   single  0.970  0.020  1.090
 HC2  C2   H22   single  0.970  0.020  1.090
 HC2  C3   C4    single  1.528  0.020  1.528
 HC2  C3   O1    single  1.413  0.020  1.413
 HC2  C3   H3    single  0.970  0.020  1.090
 HC2  C4   C5    single  1.506  0.020  1.506
 HC2  C4   H41   single  0.970  0.020  1.090
 HC2  C4   H42   single  0.970  0.020  1.090
 HC2  C5   C6    double  1.332  0.020  1.332
 HC2  C5   C10   single  1.520  0.020  1.520
 HC2  C6   C7    single  1.494  0.020  1.494
 HC2  C6   H6    single  0.930  0.020  1.080
 HC2  C7   C8    single  1.524  0.020  1.524
 HC2  C7   H71   single  0.970  0.020  1.090
 HC2  C7   H72   single  0.970  0.020  1.090
 HC2  C8   C9    single  1.537  0.020  1.537
 HC2  C8   C14   single  1.520  0.020  1.520
 HC2  C8   H8    single  0.970  0.020  1.090
 HC2  C9   C10   single  1.550  0.020  1.550
 HC2  C9   C11   single  1.534  0.020  1.534
 HC2  C9   H9    single  0.970  0.020  1.090
 HC2  C10  C19   single  1.537  0.020  1.537
 HC2  C11  C12   single  1.530  0.020  1.530
 HC2  C11  H111  single  0.970  0.020  1.090
 HC2  C11  H112  single  0.970  0.020  1.090
 HC2  C12  C13   single  1.529  0.020  1.529
 HC2  C12  H121  single  0.970  0.020  1.090
 HC2  C12  H122  single  0.970  0.020  1.090
 HC2  C13  C14   single  1.540  0.020  1.540
 HC2  C13  C17   single  1.555  0.020  1.555
 HC2  C13  C18   single  1.534  0.020  1.534
 HC2  C14  C15   single  1.522  0.020  1.522
 HC2  C14  H14   single  0.970  0.020  1.090
 HC2  C15  C16   single  1.541  0.020  1.541
 HC2  C15  H151  single  0.970  0.020  1.090
 HC2  C15  H152  single  0.970  0.020  1.090
 HC2  C16  C17   single  1.552  0.020  1.552
 HC2  C16  H161  single  0.970  0.020  1.090
 HC2  C16  H162  single  0.970  0.020  1.090
 HC2  C17  C20   single  1.552  0.020  1.552
 HC2  C17  H17   single  0.970  0.020  1.090
 HC2  C18  H181  single  0.970  0.020  1.090
 HC2  C18  H182  single  0.970  0.020  1.090
 HC2  C18  H183  single  0.970  0.020  1.090
 HC2  C19  H191  single  0.970  0.020  1.090
 HC2  C19  H192  single  0.970  0.020  1.090
 HC2  C19  H193  single  0.970  0.020  1.090
 HC2  C20  C21   single  1.528  0.020  1.528
 HC2  C20  C22   single  1.536  0.020  1.536
 HC2  C20  O2    single  1.423  0.020  1.423
 HC2  C21  H211  single  0.970  0.020  1.090
 HC2  C21  H212  single  0.970  0.020  1.090
 HC2  C21  H213  single  0.970  0.020  1.090
 HC2  C22  C23   single  1.525  0.020  1.525
 HC2  C22  H221  single  0.970  0.020  1.090
 HC2  C22  H222  single  0.970  0.020  1.090
 HC2  C23  C24   single  1.526  0.020  1.526
 HC2  C23  H231  single  0.970  0.020  1.090
 HC2  C23  H232  single  0.970  0.020  1.090
 HC2  C24  C25   single  1.529  0.020  1.529
 HC2  C24  H241  single  0.970  0.020  1.090
 HC2  C24  H242  single  0.970  0.020  1.090
 HC2  C25  C26   single  1.526  0.020  1.526
 HC2  C25  C27   single  1.526  0.020  1.526
 HC2  C25  H25   single  0.970  0.020  1.090
 HC2  C26  H261  single  0.970  0.020  1.090
 HC2  C26  H262  single  0.970  0.020  1.090
 HC2  C26  H263  single  0.970  0.020  1.090
 HC2  C27  H271  single  0.970  0.020  1.090
 HC2  C27  H272  single  0.970  0.020  1.090
 HC2  C27  H273  single  0.970  0.020  1.090
 HC2  O1   HO1   single  0.850  0.020  0.980
 HC2  O2   HO2   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
 HC2  H12   C1   H11   106.27  3.000
 HC2  H12   C1   C10   109.79  3.000
 HC2  H11   C1   C10   108.47  3.000
 HC2  H12   C1   C2    109.23  3.000
 HC2  H11   C1   C2    108.47  3.000
 HC2  C10   C1   C2    114.30  3.000
 HC2  H22   C2   H21   106.61  3.000
 HC2  H22   C2   C3    109.71  3.000
 HC2  H21   C2   C3    109.98  3.000
 HC2  H22   C2   C1    110.78  3.000
 HC2  H21   C2   C1    109.29  3.000
 HC2  C3    C2   C1    110.40  3.000
 HC2  H3    C3   O1    110.29  3.000
 HC2  H3    C3   C4    107.92  3.000
 HC2  O1    C3   C4    111.99  3.000
 HC2  H3    C3   C2    107.97  3.000
 HC2  O1    C3   C2    108.57  3.000
 HC2  C4    C3   C2    110.03  3.000
 HC2  H42   C4   H41   106.37  3.000
 HC2  H42   C4   C5    110.30  3.000
 HC2  H41   C4   C5    109.67  3.000
 HC2  H42   C4   C3    108.02  3.000
 HC2  H41   C4   C3    110.03  3.000
 HC2  C5    C4   C3    112.27  3.000
 HC2  C10   C5   C6    122.95  3.000
 HC2  C10   C5   C4    116.33  3.000
 HC2  C6    C5   C4    120.73  3.000
 HC2  H6    C6   C7    116.51  3.000
 HC2  H6    C6   C5    118.71  3.000
 HC2  C7    C6   C5    124.77  3.000
 HC2  H72   C7   H71   105.33  3.000
 HC2  H72   C7   C8    110.25  3.000
 HC2  H71   C7   C8    109.77  3.000
 HC2  H72   C7   C6    109.07  3.000
 HC2  H71   C7   C6    109.82  3.000
 HC2  C8    C7   C6    112.37  3.000
 HC2  H8    C8   C14   109.77  3.000
 HC2  H8    C8   C9    109.63  3.000
 HC2  C14   C8   C9    109.80  3.000
 HC2  H8    C8   C7    107.43  3.000
 HC2  C14   C8   C7    110.83  3.000
 HC2  C9    C8   C7    109.34  3.000
 HC2  H9    C9   C11   106.82  3.000
 HC2  H9    C9   C10   106.27  3.000
 HC2  C11   C9   C10   112.93  3.000
 HC2  H9    C9   C8    105.64  3.000
 HC2  C11   C9   C8    112.43  3.000
 HC2  C10   C9   C8    112.14  3.000
 HC2  C19   C10  C9    111.36  3.000
 HC2  C19   C10  C5    109.20  3.000
 HC2  C9    C10  C5    110.47  3.000
 HC2  C19   C10  C1    109.62  3.000
 HC2  C9    C10  C1    108.67  3.000
 HC2  C5    C10  C1    107.44  3.000
 HC2  H112  C11  H111  105.81  3.000
 HC2  H112  C11  C12   108.43  3.000
 HC2  H111  C11  C12   108.41  3.000
 HC2  H112  C11  C9    110.24  3.000
 HC2  H111  C11  C9    109.67  3.000
 HC2  C12   C11  C9    113.93  3.000
 HC2  H122  C12  H121  106.32  3.000
 HC2  H122  C12  C13   112.13  3.000
 HC2  H121  C12  C13   108.59  3.000
 HC2  H122  C12  C11   108.50  3.000
 HC2  H121  C12  C11   109.82  3.000
 HC2  C13   C12  C11   111.35  3.000
 HC2  C18   C13  C17   112.60  3.000
 HC2  C18   C13  C14   111.33  3.000
 HC2  C17   C13  C14    99.56  3.000
 HC2  C18   C13  C12   110.51  3.000
 HC2  C17   C13  C12   115.94  3.000
 HC2  C14   C13  C12   106.18  3.000
 HC2  H14   C14  C15   106.63  3.000
 HC2  H14   C14  C13   105.54  3.000
 HC2  C15   C14  C13   104.22  3.000
 HC2  H14   C14  C8    105.93  3.000
 HC2  C15   C14  C8    118.54  3.000
 HC2  C13   C14  C8    115.04  3.000
 HC2  H152  C15  H151  106.58  3.000
 HC2  H152  C15  C16   111.25  3.000
 HC2  H151  C15  C16   112.22  3.000
 HC2  H152  C15  C14   110.91  3.000
 HC2  H151  C15  C14   112.46  3.000
 HC2  C16   C15  C14   103.53  3.000
 HC2  H162  C16  H161  106.51  3.000
 HC2  H162  C16  C17   111.02  3.000
 HC2  H161  C16  C17   110.60  3.000
 HC2  H162  C16  C15   111.15  3.000
 HC2  H161  C16  C15   110.87  3.000
 HC2  C17   C16  C15   106.74  3.000
 HC2  H17   C17  C20   104.92  3.000
 HC2  H17   C17  C16   107.67  3.000
 HC2  C20   C17  C16   112.63  3.000
 HC2  H17   C17  C13   104.65  3.000
 HC2  C20   C17  C13   121.95  3.000
 HC2  C16   C17  C13   104.10  3.000
 HC2  H183  C18  H182  108.14  3.000
 HC2  H183  C18  H181  105.68  3.000
 HC2  H182  C18  H181  106.55  3.000
 HC2  H183  C18  C13   111.41  3.000
 HC2  H182  C18  C13   112.72  3.000
 HC2  H181  C18  C13   111.96  3.000
 HC2  H193  C19  H192  107.67  3.000
 HC2  H193  C19  H191  106.79  3.000
 HC2  H192  C19  H191  107.05  3.000
 HC2  H193  C19  C10   111.47  3.000
 HC2  H192  C19  C10   111.44  3.000
 HC2  H191  C19  C10   112.15  3.000
 HC2  O2    C20  C22   109.66  3.000
 HC2  O2    C20  C21   105.17  3.000
 HC2  C22   C20  C21   110.42  3.000
 HC2  O2    C20  C17   112.38  3.000
 HC2  C22   C20  C17   111.28  3.000
 HC2  C21   C20  C17   107.73  3.000
 HC2  H213  C21  H212  107.72  3.000
 HC2  H213  C21  H211  107.83  3.000
 HC2  H212  C21  H211  107.37  3.000
 HC2  H213  C21  C20   110.61  3.000
 HC2  H212  C21  C20   111.48  3.000
 HC2  H211  C21  C20   111.65  3.000
 HC2  H222  C22  H221  105.69  3.000
 HC2  H222  C22  C23   109.59  3.000
 HC2  H221  C22  C23   107.93  3.000
 HC2  H222  C22  C20   109.00  3.000
 HC2  H221  C22  C20   108.33  3.000
 HC2  C23   C22  C20   115.81  3.000
 HC2  H232  C23  H231  106.39  3.000
 HC2  H232  C23  C24   108.85  3.000
 HC2  H231  C23  C24   109.64  3.000
 HC2  H232  C23  C22   109.84  3.000
 HC2  H231  C23  C22   110.14  3.000
 HC2  C24   C23  C22   111.83  3.000
 HC2  H242  C24  H241  105.93  3.000
 HC2  H242  C24  C25   109.13  3.000
 HC2  H241  C24  C25   108.45  3.000
 HC2  H242  C24  C23   109.70  3.000
 HC2  H241  C24  C23   108.59  3.000
 HC2  C25   C24  C23   114.67  3.000
 HC2  H25   C25  C27   107.90  3.000
 HC2  H25   C25  C26   108.02  3.000
 HC2  C27   C25  C26   110.48  3.000
 HC2  H25   C25  C24   107.61  3.000
 HC2  C27   C25  C24   110.41  3.000
 HC2  C26   C25  C24   112.25  3.000
 HC2  H263  C26  H262  107.32  3.000
 HC2  H263  C26  H261  107.67  3.000
 HC2  H262  C26  H261  107.62  3.000
 HC2  H263  C26  C25   112.18  3.000
 HC2  H262  C26  C25   111.07  3.000
 HC2  H261  C26  C25   110.78  3.000
 HC2  H273  C27  H272  107.70  3.000
 HC2  H273  C27  H271  107.50  3.000
 HC2  H272  C27  H271  107.62  3.000
 HC2  H273  C27  C25   111.45  3.000
 HC2  H272  C27  C25   111.39  3.000
 HC2  H271  C27  C25   111.00  3.000
 HC2  HO1   O1   C3    108.26  3.000
 HC2  HO2   O2   C20   108.53  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
 HC2  Var_01  C10   C1   C2   C3    -58.28  30.0  1
 HC2  Var_02  C6    C5   C4   C3   -127.05  30.0  1
 HC2  Var_03  C7    C6   C5   C4   -176.86  30.0  1
 HC2  Var_04  C8    C7   C6   C5     13.78  30.0  1
 HC2  Var_05  C13   C12  C11  C9    -55.17  30.0  1
 HC2  Var_06  C17   C16  C15  C14    11.57  30.0  1
 HC2  Var_07  C24   C23  C22  C20  -171.08  30.0  3
 HC2  Var_08  C25   C24  C23  C22   173.91  30.0  3
 HC2  Var_09  C26   C25  C24  C23    63.14  30.0  3
 HC2  Var_10  H261  C26  C25  C24    59.63  30.0  3
 HC2  Var_11  H271  C27  C25  C24   -62.69  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
 HC2  chir_01  C3   C2   C4   O1   negativ
 HC2  chir_02  C8   C7   C9   C14  positiv
 HC2  chir_03  C9   C11  C10  C8   positiv
 HC2  chir_04  C10  C9   C5   C1   positiv
 HC2  chir_05  C13  C17  C14  C12  positiv
 HC2  chir_06  C14  C8   C13  C15  negativ
 HC2  chir_07  C17  C13  C16  C20  positiv
 HC2  chir_08  C20  C22  C21  C17  positiv

