# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 09:09:55 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: (3beta,14beta,17alpha)-cholest-5-en-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@@H](C)[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
 CLR  CLR  (3beta,14beta,17alpha)-cholest-5-en-3-ol  ligand  74  28  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CLR
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
 CLR  C1    C  CH2   0  -0.431   1.3625  -0.9894  -4.5317
 CLR  C2    C  CH2   0  -0.466   1.4276  -0.9696  -6.0541
 CLR  C3    C  CH1   0   0.089   0.0391  -1.0913  -6.6490
 CLR  C4    C  CH2   0  -0.546  -0.8432   0.0395  -6.1272
 CLR  C5    C  C     0   0.205  -0.8770   0.0827  -4.6220
 CLR  C6    C  C1    0  -0.328  -2.0415   0.1132  -3.9759
 CLR  C7    C  CH2   0  -0.453  -2.1989   0.2000  -2.4951
 CLR  C8    C  CH1   0  -0.236  -0.8997   0.5366  -1.7720
 CLR  C9    C  CH1   0  -0.181   0.2756  -0.2217  -2.4036
 CLR  C10   C  CT    0  -0.130   0.4644   0.1017  -3.9087
 CLR  C11   C  CH2   0  -0.446   1.5557  -0.0446  -1.5797
 CLR  C12   C  CH2   0  -0.407   1.3891  -0.3710  -0.0930
 CLR  C13   C  CT    0  -0.056   0.2513   0.4330   0.5404
 CLR  C14   C  CH1   0  -0.181  -1.0039   0.1596  -0.3037
 CLR  C15   C  CH2   0  -0.446  -2.1442   0.7461   0.5183
 CLR  C16   C  CH2   0  -0.446  -1.7175   0.4625   1.9714
 CLR  C17   C  CH1   0  -0.160  -0.2525  -0.0522   1.9233
 CLR  C18   C  CH3   0  -0.686   0.5982   1.9241   0.5977
 CLR  C19   C  CH3   0  -0.673   1.1066   1.4813  -4.1214
 CLR  C20   C  CH1   0  -0.234   0.5308   0.3215   3.1897
 CLR  C21   C  CH3   0  -0.671   2.0050  -0.0670   3.1205
 CLR  C22   C  CH2   0  -0.405  -0.1381  -0.3218   4.4130
 CLR  C23   C  CH2   0  -0.430   0.3827   0.1436   5.7686
 CLR  C24   C  CH2   0  -0.393  -0.3966  -0.4777   6.9224
 CLR  C25   C  CH1   0  -0.230   0.0296  -0.0165   8.3174
 CLR  C26   C  CH3   0  -0.652  -0.9254  -0.5682   9.3718
 CLR  C27   C  CH3   0  -0.657   1.4651  -0.4179   8.6440
 CLR  O1    O  OH1   0  -0.678   0.1485  -1.0693  -8.0580
 CLR  H11   H  HCH2  0   0.220   0.9937  -1.9696  -4.2083
 CLR  H12   H  HCH2  0   0.235   2.3765  -0.8972  -4.1371
 CLR  H21   H  HCH2  0   0.237   2.0576  -1.7938  -6.3993
 CLR  H22   H  HCH2  0   0.220   1.8972  -0.0455  -6.4079
 CLR  H3    H  HCH1  0   0.189  -0.3958  -2.0467  -6.3152
 CLR  H41   H  HCH2  0   0.239  -1.8621  -0.0675  -6.5113
 CLR  H42   H  HCH2  0   0.229  -0.4555   0.9842  -6.5274
 CLR  H6    H  H     0   0.219  -2.9582   0.0748  -4.5595
 CLR  H71   H  HCH2  0   0.222  -2.5971  -0.7535  -2.1209
 CLR  H72   H  HCH2  0   0.236  -2.9668   0.9429  -2.2565
 CLR  H8    H  HCH1  0   0.213  -0.7249   1.6164  -1.8619
 CLR  H9    H  HCH1  0   0.202   0.0074  -1.2879  -2.3518
 CLR  H111  H  HCH2  0   0.232   2.3504  -0.6760  -1.9854
 CLR  H112  H  HCH2  0   0.219   1.9168   0.9823  -1.6753
 CLR  H121  H  HCH2  0   0.207   1.1732  -1.4396   0.0268
 CLR  H122  H  HCH2  0   0.223   2.3427  -0.1927   0.4065
 CLR  H14   H  HCH1  0   0.204  -1.1370  -0.9345  -0.2861
 CLR  H151  H  HCH2  0   0.229  -3.1077   0.2972   0.2716
 CLR  H152  H  HCH2  0   0.215  -2.2445   1.8191   0.3316
 CLR  H161  H  HCH2  0   0.229  -2.3766  -0.2683   2.4408
 CLR  H162  H  HCH2  0   0.218  -1.7754   1.3660   2.5844
 CLR  H17   H  HCH1  0   0.201  -0.2729  -1.1503   1.8723
 CLR  H181  H  HCH3  0   0.231   0.8321   2.3400  -0.3826
 CLR  H182  H  HCH3  0   0.231  -0.2159   2.5219   1.0106
 CLR  H183  H  HCH3  0   0.230   1.4703   2.0966   1.2308
 CLR  H191  H  HCH3  0   0.236   1.1147   1.7643  -5.1745
 CLR  H192  H  HCH3  0   0.231   0.5616   2.2602  -3.5861
 CLR  H193  H  HCH3  0   0.228   2.1428   1.5006  -3.7814
 CLR  H20   H  HCH1  0   0.201   0.4679   1.4110   3.3144
 CLR  H211  H  HCH3  0   0.211   2.1197  -1.1306   2.8972
 CLR  H212  H  HCH3  0   0.228   2.5392   0.4897   2.3520
 CLR  H213  H  HCH3  0   0.231   2.5168   0.1309   4.0625
 CLR  H221  H  HCH2  0   0.201  -0.0357  -1.4119   4.3398
 CLR  H222  H  HCH2  0   0.228  -1.2134  -0.1243   4.3854
 CLR  H231  H  HCH2  0   0.204   0.3101   1.2358   5.8302
 CLR  H232  H  HCH2  0   0.216   1.4439  -0.0956   5.8719
 CLR  H241  H  HCH2  0   0.201  -0.3148  -1.5706   6.8682
 CLR  H242  H  HCH2  0   0.211  -1.4604  -0.2512   6.7886
 CLR  H25   H  HCH1  0   0.207  -0.0334   1.0787   8.3429
 CLR  H261  H  HCH3  0   0.223  -0.6584  -0.2238  10.3725
 CLR  H262  H  HCH3  0   0.222  -1.9555  -0.2620   9.1798
 CLR  H263  H  HCH3  0   0.211  -0.9015  -1.6609   9.3814
 CLR  H271  H  HCH3  0   0.210   1.5794  -1.5046   8.6065
 CLR  H272  H  HCH3  0   0.226   2.1841   0.0146   7.9477
 CLR  H273  H  HCH3  0   0.224   1.7458  -0.0915   9.6468
 CLR  H1    H  HOH1  0   0.446  -0.7282  -1.2122  -8.4280

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
 CLR  C1   C2    single  1.524  0.020  1.524
 CLR  C1   C10   single  1.544  0.020  1.544
 CLR  C1   H11   single  0.970  0.020  1.090
 CLR  C1   H12   single  0.970  0.020  1.090
 CLR  C2   C3    single  1.515  0.020  1.515
 CLR  C2   H21   single  0.970  0.020  1.090
 CLR  C2   H22   single  0.970  0.020  1.090
 CLR  C3   C4    single  1.526  0.020  1.526
 CLR  C3   O1    single  1.413  0.020  1.413
 CLR  C3   H3    single  0.970  0.020  1.090
 CLR  C4   C5    single  1.506  0.020  1.506
 CLR  C4   H41   single  0.970  0.020  1.090
 CLR  C4   H42   single  0.970  0.020  1.090
 CLR  C5   C6    double  1.332  0.020  1.332
 CLR  C5   C10   single  1.519  0.020  1.519
 CLR  C6   C7    single  1.492  0.020  1.492
 CLR  C6   H6    single  0.930  0.020  1.080
 CLR  C7   C8    single  1.525  0.020  1.525
 CLR  C7   H71   single  0.970  0.020  1.090
 CLR  C7   H72   single  0.970  0.020  1.090
 CLR  C8   C9    single  1.535  0.020  1.535
 CLR  C8   C14   single  1.519  0.020  1.519
 CLR  C8   H8    single  0.970  0.020  1.090
 CLR  C9   C10   single  1.551  0.020  1.551
 CLR  C9   C11   single  1.533  0.020  1.533
 CLR  C9   H9    single  0.970  0.020  1.090
 CLR  C10  C19   single  1.536  0.020  1.536
 CLR  C11  C12   single  1.531  0.020  1.531
 CLR  C11  H111  single  0.970  0.020  1.090
 CLR  C11  H112  single  0.970  0.020  1.090
 CLR  C12  C13   single  1.530  0.020  1.530
 CLR  C12  H121  single  0.970  0.020  1.090
 CLR  C12  H122  single  0.970  0.020  1.090
 CLR  C13  C14   single  1.537  0.020  1.537
 CLR  C13  C17   single  1.550  0.020  1.550
 CLR  C13  C18   single  1.532  0.020  1.532
 CLR  C14  C15   single  1.523  0.020  1.523
 CLR  C14  H14   single  0.970  0.020  1.090
 CLR  C15  C16   single  1.541  0.020  1.541
 CLR  C15  H151  single  0.970  0.020  1.090
 CLR  C15  H152  single  0.970  0.020  1.090
 CLR  C16  C17   single  1.554  0.020  1.554
 CLR  C16  H161  single  0.970  0.020  1.090
 CLR  C16  H162  single  0.970  0.020  1.090
 CLR  C17  C20   single  1.535  0.020  1.535
 CLR  C17  H17   single  0.970  0.020  1.090
 CLR  C18  H181  single  0.970  0.020  1.090
 CLR  C18  H182  single  0.970  0.020  1.090
 CLR  C18  H183  single  0.970  0.020  1.090
 CLR  C19  H191  single  0.970  0.020  1.090
 CLR  C19  H192  single  0.970  0.020  1.090
 CLR  C19  H193  single  0.970  0.020  1.090
 CLR  C20  C21   single  1.526  0.020  1.526
 CLR  C20  C22   single  1.535  0.020  1.535
 CLR  C20  H20   single  0.970  0.020  1.090
 CLR  C21  H211  single  0.970  0.020  1.090
 CLR  C21  H212  single  0.970  0.020  1.090
 CLR  C21  H213  single  0.970  0.020  1.090
 CLR  C22  C23   single  1.525  0.020  1.525
 CLR  C22  H221  single  0.970  0.020  1.090
 CLR  C22  H222  single  0.970  0.020  1.090
 CLR  C23  C24   single  1.525  0.020  1.525
 CLR  C23  H231  single  0.970  0.020  1.090
 CLR  C23  H232  single  0.970  0.020  1.090
 CLR  C24  C25   single  1.530  0.020  1.530
 CLR  C24  H241  single  0.970  0.020  1.090
 CLR  C24  H242  single  0.970  0.020  1.090
 CLR  C25  C26   single  1.526  0.020  1.526
 CLR  C25  C27   single  1.526  0.020  1.526
 CLR  C25  H25   single  0.970  0.020  1.090
 CLR  C26  H261  single  0.970  0.020  1.090
 CLR  C26  H262  single  0.970  0.020  1.090
 CLR  C26  H263  single  0.970  0.020  1.090
 CLR  C27  H271  single  0.970  0.020  1.090
 CLR  C27  H272  single  0.970  0.020  1.090
 CLR  C27  H273  single  0.970  0.020  1.090
 CLR  O1   H1    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
 CLR  H12   C1   H11   106.34  3.000
 CLR  H12   C1   C10   109.54  3.000
 CLR  H11   C1   C10   108.49  3.000
 CLR  H12   C1   C2    108.68  3.000
 CLR  H11   C1   C2    108.71  3.000
 CLR  C10   C1   C2    114.75  3.000
 CLR  H22   C2   H21   106.67  3.000
 CLR  H22   C2   C3    109.50  3.000
 CLR  H21   C2   C3    110.08  3.000
 CLR  H22   C2   C1    110.61  3.000
 CLR  H21   C2   C1    109.29  3.000
 CLR  C3    C2   C1    110.61  3.000
 CLR  H3    C3   O1    110.26  3.000
 CLR  H3    C3   C4    108.10  3.000
 CLR  O1    C3   C4    111.96  3.000
 CLR  H3    C3   C2    108.20  3.000
 CLR  O1    C3   C2    108.62  3.000
 CLR  C4    C3   C2    109.63  3.000
 CLR  H42   C4   H41   106.58  3.000
 CLR  H42   C4   C5    110.35  3.000
 CLR  H41   C4   C5    109.44  3.000
 CLR  H42   C4   C3    108.00  3.000
 CLR  H41   C4   C3    110.24  3.000
 CLR  C5    C4   C3    112.08  3.000
 CLR  C10   C5   C6    122.94  3.000
 CLR  C10   C5   C4    116.72  3.000
 CLR  C6    C5   C4    120.33  3.000
 CLR  H6    C6   C7    116.48  3.000
 CLR  H6    C6   C5    118.41  3.000
 CLR  C7    C6   C5    125.11  3.000
 CLR  H72   C7   H71   105.10  3.000
 CLR  H72   C7   C8    110.15  3.000
 CLR  H71   C7   C8    109.80  3.000
 CLR  H72   C7   C6    109.27  3.000
 CLR  H71   C7   C6    109.01  3.000
 CLR  C8    C7   C6    113.19  3.000
 CLR  H8    C8   C14   109.52  3.000
 CLR  H8    C8   C9    109.29  3.000
 CLR  C14   C8   C9    109.13  3.000
 CLR  H8    C8   C7    108.30  3.000
 CLR  C14   C8   C7    110.19  3.000
 CLR  C9    C8   C7    110.39  3.000
 CLR  H9    C9   C11   106.87  3.000
 CLR  H9    C9   C10   106.10  3.000
 CLR  C11   C9   C10   113.32  3.000
 CLR  H9    C9   C8    105.82  3.000
 CLR  C11   C9   C8    111.18  3.000
 CLR  C10   C9   C8    112.93  3.000
 CLR  C19   C10  C9    111.86  3.000
 CLR  C19   C10  C5    108.37  3.000
 CLR  C9    C10  C5    110.21  3.000
 CLR  C19   C10  C1    109.60  3.000
 CLR  C9    C10  C1    108.36  3.000
 CLR  C5    C10  C1    108.37  3.000
 CLR  H112  C11  H111  105.67  3.000
 CLR  H112  C11  C12   108.74  3.000
 CLR  H111  C11  C12   108.44  3.000
 CLR  H112  C11  C9    109.73  3.000
 CLR  H111  C11  C9    109.94  3.000
 CLR  C12   C11  C9    113.98  3.000
 CLR  H122  C12  H121  106.34  3.000
 CLR  H122  C12  C13   111.99  3.000
 CLR  H121  C12  C13   108.69  3.000
 CLR  H122  C12  C11   108.33  3.000
 CLR  H121  C12  C11   109.58  3.000
 CLR  C13   C12  C11   111.76  3.000
 CLR  C18   C13  C17   110.18  3.000
 CLR  C18   C13  C14   112.24  3.000
 CLR  C17   C13  C14    99.72  3.000
 CLR  C18   C13  C12   111.01  3.000
 CLR  C17   C13  C12   116.52  3.000
 CLR  C14   C13  C12   106.64  3.000
 CLR  H14   C14  C15   106.45  3.000
 CLR  H14   C14  C13   105.44  3.000
 CLR  C15   C14  C13   104.27  3.000
 CLR  H14   C14  C8    105.66  3.000
 CLR  C15   C14  C8    118.51  3.000
 CLR  C13   C14  C8    115.50  3.000
 CLR  H152  C15  H151  106.50  3.000
 CLR  H152  C15  C16   111.53  3.000
 CLR  H151  C15  C16   112.46  3.000
 CLR  H152  C15  C14   110.75  3.000
 CLR  H151  C15  C14   112.37  3.000
 CLR  C16   C15  C14   103.34  3.000
 CLR  H162  C16  H161  106.29  3.000
 CLR  H162  C16  C17   109.94  3.000
 CLR  H161  C16  C17   111.18  3.000
 CLR  H162  C16  C15   111.22  3.000
 CLR  H161  C16  C15   111.23  3.000
 CLR  C17   C16  C15   107.03  3.000
 CLR  H17   C17  C20   106.90  3.000
 CLR  H17   C17  C16   108.35  3.000
 CLR  C20   C17  C16   112.02  3.000
 CLR  H17   C17  C13   106.10  3.000
 CLR  C20   C17  C13   119.60  3.000
 CLR  C16   C17  C13   103.33  3.000
 CLR  H183  C18  H182  106.86  3.000
 CLR  H183  C18  H181  106.85  3.000
 CLR  H182  C18  H181  106.94  3.000
 CLR  H183  C18  C13   110.88  3.000
 CLR  H182  C18  C13   112.23  3.000
 CLR  H181  C18  C13   112.72  3.000
 CLR  H193  C19  H192  108.00  3.000
 CLR  H193  C19  H191  106.82  3.000
 CLR  H192  C19  H191  106.99  3.000
 CLR  H193  C19  C10   111.70  3.000
 CLR  H192  C19  C10   111.37  3.000
 CLR  H191  C19  C10   111.70  3.000
 CLR  H20   C20  C22   107.47  3.000
 CLR  H20   C20  C21   108.24  3.000
 CLR  C22   C20  C21   110.50  3.000
 CLR  H20   C20  C17   107.81  3.000
 CLR  C22   C20  C17   109.45  3.000
 CLR  C21   C20  C17   113.17  3.000
 CLR  H213  C21  H212  106.65  3.000
 CLR  H213  C21  H211  107.70  3.000
 CLR  H212  C21  H211  107.57  3.000
 CLR  H213  C21  C20   111.60  3.000
 CLR  H212  C21  C20   112.07  3.000
 CLR  H211  C21  C20   111.01  3.000
 CLR  H222  C22  H221  105.63  3.000
 CLR  H222  C22  C23   107.64  3.000
 CLR  H221  C22  C23   109.31  3.000
 CLR  H222  C22  C20   109.42  3.000
 CLR  H221  C22  C20   108.81  3.000
 CLR  C23   C22  C20   115.57  3.000
 CLR  H232  C23  H231  106.08  3.000
 CLR  H232  C23  C24   109.62  3.000
 CLR  H231  C23  C24   109.25  3.000
 CLR  H232  C23  C22   110.41  3.000
 CLR  H231  C23  C22   109.35  3.000
 CLR  C24   C23  C22   111.95  3.000
 CLR  H242  C24  H241  105.79  3.000
 CLR  H242  C24  C25   108.63  3.000
 CLR  H241  C24  C25   108.94  3.000
 CLR  H242  C24  C23   108.64  3.000
 CLR  H241  C24  C23   109.29  3.000
 CLR  C25   C24  C23   115.14  3.000
 CLR  H25   C25  C27   108.15  3.000
 CLR  H25   C25  C26   107.99  3.000
 CLR  C27   C25  C26   110.23  3.000
 CLR  H25   C25  C24   107.83  3.000
 CLR  C27   C25  C24   112.20  3.000
 CLR  C26   C25  C24   110.29  3.000
 CLR  H263  C26  H262  107.61  3.000
 CLR  H263  C26  H261  107.58  3.000
 CLR  H262  C26  H261  107.67  3.000
 CLR  H263  C26  C25   110.73  3.000
 CLR  H262  C26  C25   111.57  3.000
 CLR  H261  C26  C25   111.49  3.000
 CLR  H273  C27  H272  107.36  3.000
 CLR  H273  C27  H271  107.57  3.000
 CLR  H272  C27  H271  107.66  3.000
 CLR  H273  C27  C25   111.10  3.000
 CLR  H272  C27  C25   112.30  3.000
 CLR  H271  C27  C25   110.64  3.000
 CLR  H1    O1   C3    108.09  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
 CLR  Var_01  C10   C1   C2   C3    -56.83  30.0  1
 CLR  Var_02  C6    C5   C4   C3   -128.54  30.0  1
 CLR  Var_03  C7    C6   C5   C4   -177.98  30.0  1
 CLR  Var_04  C8    C7   C6   C5     11.71  30.0  1
 CLR  Var_05  C13   C12  C11  C9    -54.86  30.0  1
 CLR  Var_06  C17   C16  C15  C14     9.39  30.0  1
 CLR  Var_07  C24   C23  C22  C20   176.32  30.0  3
 CLR  Var_08  C25   C24  C23  C22  -177.66  30.0  3
 CLR  Var_09  C26   C25  C24  C23   173.06  30.0  3
 CLR  Var_10  H261  C26  C25  C24  -178.13  30.0  3
 CLR  Var_11  H271  C27  C25  C24   -59.86  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
 CLR  chir_01  C3   C2   C4   O1   negativ
 CLR  chir_02  C8   C7   C9   C14  positiv
 CLR  chir_03  C9   C11  C10  C8   positiv
 CLR  chir_04  C10  C9   C5   C1   positiv
 CLR  chir_05  C13  C17  C14  C12  positiv
 CLR  chir_06  C14  C15  C13  C8   positiv
 CLR  chir_07  C17  C20  C16  C13  negativ
 CLR  chir_08  C20  C22  C21  C17  negativ

