# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul  3 08:17:31 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (3beta,14beta,24S)-24,25-epoxycholest-5-en-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CC[C@@H]1OC1(C)C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
#
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
 CO1  CO1  (3beta,14beta,24S)-24,25-epoxycholest-5-en-3-ol  ligand  73  29  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CO1
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
 CO1  O24   O  OH1   0  -0.678  -0.1315  -0.8579  -8.3471
 CO1  C22   C  CH1   0   0.090  -0.1896  -0.9308  -6.9371
 CO1  C18   C  CH2   0  -0.547  -0.9513   0.2456  -6.3336
 CO1  C14   C  CR6   0   0.207  -0.9310   0.2125  -4.8283
 CO1  C9    C  CR16  0  -0.330  -2.0680   0.2779  -4.1377
 CO1  C4    C  C     0  -0.452  -2.1650   0.2891  -2.6491
 CO1  C1    C  CR16  0  -0.238  -0.8244   0.5324  -1.9658
 CO1  C3    C  CR16  0  -0.178   0.2822  -0.2654  -2.6705
 CO1  C8    C  CH2   0  -0.447   1.6003  -0.1891  -1.8924
 CO1  C11   C  CH2   0  -0.407   1.4707  -0.5687  -0.4153
 CO1  C5    C  CT    0  -0.057   0.4106   0.2796   0.2909
 CO1  C12   C  CH3   0  -0.685   0.8460   1.7457   0.3776
 CO1  C10   C  CH1   0  -0.161  -0.0626  -0.2222   1.6783
 CO1  C13   C  CH2   0  -0.447  -1.4949   0.3670   1.8044
 CO1  C6    C  CH2   0  -0.447  -1.9631   0.7252   0.3805
 CO1  C2    C  CH1   0  -0.179  -0.8918   0.1075  -0.5080
 CO1  C17   C  CH1   0  -0.236   0.7940   0.0697   2.9180
 CO1  C21   C  CH3   0  -0.673   2.2418  -0.3893   2.7685
 CO1  C20   C  CH2   0  -0.419   0.1509  -0.5859   4.1480
 CO1  C23   C  CH2   0  -0.475   0.7418  -0.1611   5.4910
 CO1  C25   C  CH1   0   0.000   0.0587  -0.8656   6.6290
 CO1  O27   O  O2    0  -0.514  -1.2196  -0.3886   7.0444
 CO1  C26   C  CT    0   0.233  -0.1389  -0.3301   7.9765
 CO1  C28   C  CH3   0  -0.684  -0.2488  -1.2932   9.1314
 CO1  C29   C  CH3   0  -0.691   0.3306   1.0475   8.3658
 CO1  C7    C  CR6   0  -0.131   0.4339   0.1034  -4.1700
 CO1  C16   C  CH3   0  -0.673   1.1746   1.4371  -4.3563
 CO1  C15   C  CH2   0  -0.430   1.2171  -1.0279  -4.8725
 CO1  C19   C  CH2   0  -0.466   1.2260  -0.9499  -6.3948
 CO1  H24   H  HOH1  0   0.446  -1.0326  -0.8776  -8.6841
 CO1  H22   H  HCH1  0   0.189  -0.6897  -1.8599  -6.6212
 CO1  H181  H  HCH2  0   0.239  -1.9873   0.2482  -6.6851
 CO1  H182  H  HCH2  0   0.229  -0.4925   1.1709  -6.7020
 CO1  H9    H  HCR6  0   0.220  -3.0053   0.3303  -4.6864
 CO1  H41   H  H     0   0.222  -2.5847  -0.6681  -2.3097
 CO1  H42   H  H     0   0.236  -2.8930   1.0450  -2.3383
 CO1  H1    H  HCR6  0   0.213  -0.5937   1.6040  -2.0269
 CO1  H3    H  HCR6  0   0.202  -0.0468  -1.3155  -2.6477
 CO1  H81   H  HCH2  0   0.220   2.0056   0.8235  -1.9551
 CO1  H82   H  HCH2  0   0.232   2.3477  -0.8370  -2.3574
 CO1  H111  H  HCH2  0   0.224   2.4523  -0.4743   0.0520
 CO1  H112  H  HCH2  0   0.207   1.1892  -1.6250  -0.3275
 CO1  H121  H  HCH3  0   0.231   1.0585   2.1767  -0.6009
 CO1  H122  H  HCH3  0   0.231   0.0881   2.3748   0.8472
 CO1  H123  H  HCH3  0   0.229   1.7549   1.8459   0.9734
 CO1  H10   H  HCH1  0   0.203  -0.1460  -1.3152   1.5953
 CO1  H131  H  HCH2  0   0.218  -1.4840   1.2509   2.4479
 CO1  H132  H  HCH2  0   0.230  -2.1741  -0.3443   2.2751
 CO1  H61   H  HCH2  0   0.216  -2.0120   1.8080   0.2348
 CO1  H62   H  HCH2  0   0.230  -2.9587   0.3367   0.1601
 CO1  H2    H  HCH1  0   0.204  -1.0872  -0.9773  -0.5228
 CO1  H17   H  HCH1  0   0.205   0.7911   1.1558   3.0795
 CO1  H211  H  HCH3  0   0.213   2.2926  -1.4435   2.4857
 CO1  H212  H  HCH3  0   0.229   2.7762   0.1811   2.0107
 CO1  H213  H  HCH3  0   0.234   2.8010  -0.2706   3.6970
 CO1  H201  H  HCH2  0   0.210   0.2253  -1.6755   4.0471
 CO1  H202  H  HCH2  0   0.240  -0.9177  -0.3590   4.1688
 CO1  H231  H  HCH2  0   0.230   0.6686   0.9243   5.5962
 CO1  H232  H  HCH2  0   0.233   1.8058  -0.4076   5.5458
 CO1  H25   H  HCH1  0   0.228   0.1101  -1.9542   6.5479
 CO1  H281  H  HCH3  0   0.234  -0.9448  -0.9196   9.8853
 CO1  H282  H  HCH3  0   0.237  -0.5925  -2.2756   8.8073
 CO1  H283  H  HCH3  0   0.233   0.7216  -1.4174   9.6137
 CO1  H291  H  HCH3  0   0.237  -0.3112   1.4612   9.1459
 CO1  H292  H  HCH3  0   0.235   1.3433   0.9973   8.7683
 CO1  H293  H  HCH3  0   0.239   0.3337   1.7447   7.5306
 CO1  H161  H  HCH3  0   0.234   1.1722   1.7606  -5.3975
 CO1  H162  H  HCH3  0   0.231   0.7087   2.2340  -3.7749
 CO1  H163  H  HCH3  0   0.229   2.2190   1.3607  -4.0518
 CO1  H151  H  HCH2  0   0.221   0.7801  -1.9876  -4.5745
 CO1  H152  H  HCH2  0   0.235   2.2486  -1.0357  -4.5139
 CO1  H191  H  HCH2  0   0.237   1.7697  -1.8094  -6.7968
 CO1  H192  H  HCH2  0   0.219   1.7578  -0.0549  -6.7347

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
 CO1  O24  C22   single  1.413  0.020  1.413
 CO1  O24  H24   single  0.850  0.020  0.980
 CO1  C22  C18   single  1.526  0.020  1.526
 CO1  C22  C19   single  1.516  0.020  1.516
 CO1  C22  H22   single  0.970  0.020  1.090
 CO1  C18  C14   single  1.506  0.020  1.506
 CO1  C18  H181  single  0.970  0.020  1.090
 CO1  C18  H182  single  0.970  0.020  1.090
 CO1  C14  C9    double  1.332  0.020  1.332
 CO1  C14  C7    single  1.519  0.020  1.519
 CO1  C9   C4    single  1.492  0.020  1.492
 CO1  C9   H9    single  0.930  0.020  1.080
 CO1  C4   C1    single  1.524  0.020  1.524
 CO1  C4   H41   single  0.970  0.020  1.090
 CO1  C4   H42   single  0.970  0.020  1.090
 CO1  C1   C3    single  1.535  0.020  1.535
 CO1  C1   C2    single  1.520  0.020  1.520
 CO1  C1   H1    single  0.970  0.020  1.090
 CO1  C3   C8    single  1.533  0.020  1.533
 CO1  C3   C7    single  1.552  0.020  1.552
 CO1  C3   H3    single  0.970  0.020  1.090
 CO1  C8   C11   single  1.531  0.020  1.531
 CO1  C8   H81   single  0.970  0.020  1.090
 CO1  C8   H82   single  0.970  0.020  1.090
 CO1  C11  C5    single  1.530  0.020  1.530
 CO1  C11  H111  single  0.970  0.020  1.090
 CO1  C11  H112  single  0.970  0.020  1.090
 CO1  C5   C12   single  1.532  0.020  1.532
 CO1  C5   C10   single  1.549  0.020  1.549
 CO1  C5   C2    single  1.538  0.020  1.538
 CO1  C12  H121  single  0.970  0.020  1.090
 CO1  C12  H122  single  0.970  0.020  1.090
 CO1  C12  H123  single  0.970  0.020  1.090
 CO1  C10  C13   single  1.554  0.020  1.554
 CO1  C10  C17   single  1.535  0.020  1.535
 CO1  C10  H10   single  0.970  0.020  1.090
 CO1  C13  C6    single  1.541  0.020  1.541
 CO1  C13  H131  single  0.970  0.020  1.090
 CO1  C13  H132  single  0.970  0.020  1.090
 CO1  C6   C2    single  1.523  0.020  1.523
 CO1  C6   H61   single  0.970  0.020  1.090
 CO1  C6   H62   single  0.970  0.020  1.090
 CO1  C2   H2    single  0.970  0.020  1.090
 CO1  C17  C21   single  1.526  0.020  1.526
 CO1  C17  C20   single  1.535  0.020  1.535
 CO1  C17  H17   single  0.970  0.020  1.090
 CO1  C21  H211  single  0.970  0.020  1.090
 CO1  C21  H212  single  0.970  0.020  1.090
 CO1  C21  H213  single  0.970  0.020  1.090
 CO1  C20  C23   single  1.527  0.020  1.527
 CO1  C20  H201  single  0.970  0.020  1.090
 CO1  C20  H202  single  0.970  0.020  1.090
 CO1  C23  C25   single  1.503  0.020  1.503
 CO1  C23  H231  single  0.970  0.020  1.090
 CO1  C23  H232  single  0.970  0.020  1.090
 CO1  C25  O27   single  1.426  0.020  1.426
 CO1  C25  C26   single  1.463  0.020  1.463
 CO1  C25  H25   single  0.970  0.020  1.090
 CO1  O27  C26   single  1.428  0.020  1.428
 CO1  C26  C28   single  1.508  0.020  1.508
 CO1  C26  C29   single  1.507  0.020  1.507
 CO1  C28  H281  single  0.970  0.020  1.090
 CO1  C28  H282  single  0.970  0.020  1.090
 CO1  C28  H283  single  0.970  0.020  1.090
 CO1  C29  H291  single  0.970  0.020  1.090
 CO1  C29  H292  single  0.970  0.020  1.090
 CO1  C29  H293  single  0.970  0.020  1.090
 CO1  C7   C16   single  1.537  0.020  1.537
 CO1  C7   C15   single  1.545  0.020  1.545
 CO1  C16  H161  single  0.970  0.020  1.090
 CO1  C16  H162  single  0.970  0.020  1.090
 CO1  C16  H163  single  0.970  0.020  1.090
 CO1  C15  C19   single  1.524  0.020  1.524
 CO1  C15  H151  single  0.970  0.020  1.090
 CO1  C15  H152  single  0.970  0.020  1.090
 CO1  C19  H191  single  0.970  0.020  1.090
 CO1  C19  H192  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
 CO1  H24   O24  C22   108.05  3.000
 CO1  H22   C22  C19   108.10  3.000
 CO1  H22   C22  C18   108.07  3.000
 CO1  C19   C22  C18   109.54  3.000
 CO1  H22   C22  O24   110.39  3.000
 CO1  C19   C22  O24   108.61  3.000
 CO1  C18   C22  O24   112.05  3.000
 CO1  H182  C18  H181  106.64  3.000
 CO1  H182  C18  C14   110.41  3.000
 CO1  H181  C18  C14   109.51  3.000
 CO1  H182  C18  C22   107.99  3.000
 CO1  H181  C18  C22   110.34  3.000
 CO1  C14   C18  C22   111.82  3.000
 CO1  C7    C14  C9    123.08  3.000
 CO1  C7    C14  C18   116.54  3.000
 CO1  C9    C14  C18   120.38  3.000
 CO1  H9    C9   C4    116.55  3.000
 CO1  H9    C9   C14   118.47  3.000
 CO1  C4    C9   C14   124.98  3.000
 CO1  H42   C4   H41   105.06  3.000
 CO1  H42   C4   C1    110.33  3.000
 CO1  H41   C4   C1    109.66  3.000
 CO1  H42   C4   C9    109.38  3.000
 CO1  H41   C4   C9    109.06  3.000
 CO1  C1    C4   C9    113.04  3.000
 CO1  H1    C1   C2    109.61  3.000
 CO1  H1    C1   C3    109.28  3.000
 CO1  C2    C1   C3    109.08  3.000
 CO1  H1    C1   C4    108.40  3.000
 CO1  C2    C1   C4    110.26  3.000
 CO1  C3    C1   C4    110.19  3.000
 CO1  H3    C3   C7    106.02  3.000
 CO1  H3    C3   C8    107.10  3.000
 CO1  C7    C3   C8    113.25  3.000
 CO1  H3    C3   C1    105.71  3.000
 CO1  C7    C3   C1    112.99  3.000
 CO1  C8    C3   C1    111.16  3.000
 CO1  H82   C8   H81   105.75  3.000
 CO1  H82   C8   C11   108.75  3.000
 CO1  H81   C8   C11   108.46  3.000
 CO1  H82   C8   C3    110.04  3.000
 CO1  H81   C8   C3    109.63  3.000
 CO1  C11   C8   C3    113.88  3.000
 CO1  H112  C11  H111  106.25  3.000
 CO1  H112  C11  C5    108.61  3.000
 CO1  H111  C11  C5    112.18  3.000
 CO1  H112  C11  C8    109.75  3.000
 CO1  H111  C11  C8    108.40  3.000
 CO1  C5    C11  C8    111.50  3.000
 CO1  C2    C5   C10    99.80  3.000
 CO1  C2    C5   C12   112.17  3.000
 CO1  C10   C5   C12   110.25  3.000
 CO1  C2    C5   C11   106.56  3.000
 CO1  C10   C5   C11   116.44  3.000
 CO1  C12   C5   C11   111.08  3.000
 CO1  H123  C12  H122  106.89  3.000
 CO1  H123  C12  H121  106.93  3.000
 CO1  H122  C12  H121  107.08  3.000
 CO1  H123  C12  C5    110.83  3.000
 CO1  H122  C12  C5    112.26  3.000
 CO1  H121  C12  C5    112.52  3.000
 CO1  H10   C10  C17   107.00  3.000
 CO1  H10   C10  C13   108.26  3.000
 CO1  C17   C10  C13   112.13  3.000
 CO1  H10   C10  C5    106.12  3.000
 CO1  C17   C10  C5    119.42  3.000
 CO1  C13   C10  C5    103.38  3.000
 CO1  H132  C13  H131  106.23  3.000
 CO1  H132  C13  C6    111.18  3.000
 CO1  H131  C13  C6    111.04  3.000
 CO1  H132  C13  C10   111.21  3.000
 CO1  H131  C13  C10   110.19  3.000
 CO1  C6    C13  C10   107.05  3.000
 CO1  H62   C6   H61   106.55  3.000
 CO1  H62   C6   C2    112.31  3.000
 CO1  H61   C6   C2    110.82  3.000
 CO1  H62   C6   C13   112.40  3.000
 CO1  H61   C6   C13   111.51  3.000
 CO1  C2    C6   C13   103.36  3.000
 CO1  H2    C2   C6    106.40  3.000
 CO1  H2    C2   C5    105.50  3.000
 CO1  C6    C2   C5    104.32  3.000
 CO1  H2    C2   C1    105.67  3.000
 CO1  C6    C2   C1    118.52  3.000
 CO1  C5    C2   C1    115.43  3.000
 CO1  H17   C17  C20   107.67  3.000
 CO1  H17   C17  C21   108.32  3.000
 CO1  C20   C17  C21   110.33  3.000
 CO1  H17   C17  C10   107.78  3.000
 CO1  C20   C17  C10   109.40  3.000
 CO1  C21   C17  C10   113.15  3.000
 CO1  H213  C21  H212  106.50  3.000
 CO1  H213  C21  H211  107.55  3.000
 CO1  H212  C21  H211  107.61  3.000
 CO1  H213  C21  C17   111.74  3.000
 CO1  H212  C21  C17   112.10  3.000
 CO1  H211  C21  C17   111.08  3.000
 CO1  H202  C20  H201  105.93  3.000
 CO1  H202  C20  C23   107.69  3.000
 CO1  H201  C20  C23   109.33  3.000
 CO1  H202  C20  C17   109.65  3.000
 CO1  H201  C20  C17   108.79  3.000
 CO1  C23   C20  C17   115.07  3.000
 CO1  H232  C23  H231  106.51  3.000
 CO1  H232  C23  C25   107.38  3.000
 CO1  H231  C23  C25   111.24  3.000
 CO1  H232  C23  C20   110.96  3.000
 CO1  H231  C23  C20   109.57  3.000
 CO1  C25   C23  C20   111.08  3.000
 CO1  H25   C25  C26   116.05  3.000
 CO1  H25   C25  O27   113.39  3.000
 CO1  C26   C25  O27    59.23  3.000
 CO1  H25   C25  C23   112.92  3.000
 CO1  C26   C25  C23   125.96  3.000
 CO1  O27   C25  C23   118.11  3.000
 CO1  C26   O27  C25    61.68  3.000
 CO1  C29   C26  C28   114.13  3.000
 CO1  C29   C26  O27   116.22  3.000
 CO1  C28   C26  O27   114.74  3.000
 CO1  C29   C26  C25   122.03  3.000
 CO1  C28   C26  C25   118.78  3.000
 CO1  O27   C26  C25    59.09  3.000
 CO1  H283  C28  H282  108.02  3.000
 CO1  H283  C28  H281  107.50  3.000
 CO1  H282  C28  H281  108.21  3.000
 CO1  H283  C28  C26   110.28  3.000
 CO1  H282  C28  C26   111.77  3.000
 CO1  H281  C28  C26   110.90  3.000
 CO1  H293  C29  H292  108.06  3.000
 CO1  H293  C29  H291  107.90  3.000
 CO1  H292  C29  H291  107.43  3.000
 CO1  H293  C29  C26   112.86  3.000
 CO1  H292  C29  C26   110.03  3.000
 CO1  H291  C29  C26   110.36  3.000
 CO1  C15   C7   C16   109.64  3.000
 CO1  C15   C7   C3    108.36  3.000
 CO1  C16   C7   C3    111.75  3.000
 CO1  C15   C7   C14   108.12  3.000
 CO1  C16   C7   C14   108.55  3.000
 CO1  C3    C7   C14   110.36  3.000
 CO1  H163  C16  H162  108.14  3.000
 CO1  H163  C16  H161  106.83  3.000
 CO1  H162  C16  H161  106.93  3.000
 CO1  H163  C16  C7    111.52  3.000
 CO1  H162  C16  C7    111.32  3.000
 CO1  H161  C16  C7    111.85  3.000
 CO1  H152  C15  H151  106.32  3.000
 CO1  H152  C15  C19   108.83  3.000
 CO1  H151  C15  C19   108.59  3.000
 CO1  H152  C15  C7    109.56  3.000
 CO1  H151  C15  C7    108.39  3.000
 CO1  C19   C15  C7    114.81  3.000
 CO1  H192  C19  H191  106.67  3.000
 CO1  H192  C19  C15   110.77  3.000
 CO1  H191  C19  C15   109.26  3.000
 CO1  H192  C19  C22   109.39  3.000
 CO1  H191  C19  C22   110.04  3.000
 CO1  C15   C19  C22   110.63  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
 CO1  Var_01  C9    C14  C18  C22  -126.92  30.0  1
 CO1  Var_02  C7    C15  C19  C22   -56.58  30.0  1
 CO1  Var_03  C4    C9   C14  C18  -178.33  30.0  1
 CO1  Var_04  C1    C4   C9   C14    12.93  30.0  1
 CO1  Var_05  C5    C11  C8   C3    -55.47  30.0  1
 CO1  Var_06  C2    C6   C13  C10     9.50  30.0  1
 CO1  Var_07  C28   C26  O27  C25  -109.99  30.0  1
 CO1  Var_08  O27   C25  C23  C20   -78.29  30.0  3
 CO1  Var_09  H281  C28  C26  C25  -145.55  30.0  3
 CO1  Var_10  H291  C29  C26  C25   150.47  30.0  3
 CO1  Var_11  C25   C23  C20  C17  -179.38  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
 CO1  chir_01  C22  O24  C18  C19  positiv
 CO1  chir_02  C1   C4   C3   C2   positiv
 CO1  chir_03  C3   C7   C8   C1   negativ
 CO1  chir_04  C5   C10  C2   C11  positiv
 CO1  chir_05  C10  C5   C13  C17  positiv
 CO1  chir_06  C2   C6   C5   C1   positiv
 CO1  chir_07  C17  C10  C21  C20  positiv
 CO1  chir_09  C7   C3   C14  C15  positiv
 CO1  chir_10  C25  C23  O27  C26  both

