# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 01:30:18 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: (3beta,7alpha,14beta,17alpha)-cholest-5-ene-3,7-diol
#   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]3[C@@H](O)C=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
 HCR  HCR  (3beta,7alpha,14beta,17alpha)-cholest-5-ene-3,7-diol  ligand  75  29  .  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_HCR
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
 HCR  C18   C  CH3   0  -0.685   -0.7010   0.6546  -1.8414
 HCR  C13   C  CT    0  -0.057   -0.6145   0.3914  -0.3347
 HCR  C12   C  CH2   0  -0.407    0.0390   1.5668   0.3909
 HCR  C11   C  CH2   0  -0.445    1.5137   1.7098   0.0180
 HCR  C9    C  CR16  0  -0.193    2.3390   0.4412   0.2510
 HCR  C10   C  CR6   0  -0.130    3.8323   0.6237  -0.1222
 HCR  C19   C  CH3   0  -0.671    4.0070   1.1015  -1.5724
 HCR  C1    C  CH2   0  -0.434    4.4576   1.6514   0.8455
 HCR  C2    C  CH2   0  -0.483    5.9792   1.7113   0.8053
 HCR  C3    C  CH1   0   0.089    6.5778   0.3444   1.0945
 HCR  O1    O  OH1   0  -0.678    7.9894   0.3414   1.0320
 HCR  C4    C  CH2   0  -0.532    6.0658  -0.6601   0.0745
 HCR  C5    C  CR6   0   0.211    4.5613  -0.6980   0.0283
 HCR  C6    C  CR16  0  -0.369    3.9166  -1.8597   0.0880
 HCR  C7    C  CR16  0   0.065    2.4347  -2.0521  -0.0162
 HCR  O2    O  OH1   0  -0.670    2.1519  -3.0623  -0.9738
 HCR  C8    C  CR16  0  -0.264    1.6931  -0.7825  -0.4208
 HCR  C14   C  CH1   0  -0.185    0.2240  -0.8604  -0.0143
 HCR  C15   C  CH2   0  -0.427   -0.6354  -2.0118  -0.5262
 HCR  C16   C  CH2   0  -0.450   -2.0705  -1.5543  -0.2076
 HCR  C17   C  CH1   0  -0.162   -1.9929  -0.0608   0.2084
 HCR  C20   C  CH1   0  -0.233   -3.2538   0.7171  -0.1949
 HCR  C21   C  CH3   0  -0.672   -3.1708   2.2076   0.1248
 HCR  C22   C  CH2   0  -0.405   -4.4792   0.0930   0.4875
 HCR  C23   C  CH2   0  -0.430   -5.8342   0.5923  -0.0035
 HCR  C24   C  CH2   0  -0.393   -6.9840  -0.1579   0.6593
 HCR  C25   C  CH1   0  -0.230   -8.3860   0.2956   0.2496
 HCR  C27   C  CH3   0  -0.658   -8.6421   0.0976  -1.2416
 HCR  C26   C  CH3   0  -0.652   -9.4378  -0.4440   1.0713
 HCR  H181  H  HCH3  0   0.230    0.2789   0.7615  -2.3077
 HCR  H182  H  HCH3  0   0.232   -1.2175  -0.1480  -2.3706
 HCR  H183  H  HCH3  0   0.228   -1.2487   1.5762  -2.0474
 HCR  H121  H  HCH2  0   0.224   -0.4641   2.5100   0.1728
 HCR  H122  H  HCH2  0   0.207   -0.0542   1.4090   1.4721
 HCR  H111  H  HCH2  0   0.221    1.5883   2.0136  -1.0292
 HCR  H112  H  HCH2  0   0.236    1.9375   2.5348   0.5955
 HCR  H9    H  HCR6  0   0.207    2.3179   0.2444   1.3337
 HCR  H191  H  HCH3  0   0.231    3.6462   2.1217  -1.7088
 HCR  H192  H  HCH3  0   0.235    5.0546   1.0943  -1.8752
 HCR  H193  H  HCH3  0   0.233    3.4695   0.4595  -2.2719
 HCR  H11   H  HCH2  0   0.238    4.0612   2.6454   0.6301
 HCR  H12   H  HCH2  0   0.223    4.1391   1.4091   1.8659
 HCR  H21   H  HCH2  0   0.221    6.3274   2.0622  -0.1721
 HCR  H22   H  HCH2  0   0.237    6.3290   2.4409   1.5426
 HCR  H3    H  HCH1  0   0.191    6.2389   0.0251   2.0930
 HCR  HO1   H  HOH1  0   0.446    8.3188   0.9571   1.6941
 HCR  H41   H  HCH2  0   0.234    6.4621  -0.3774  -0.9086
 HCR  H42   H  HCH2  0   0.247    6.4524  -1.6579   0.2956
 HCR  H6    H  HCR6  0   0.228    4.4960  -2.7723   0.2184
 HCR  H7    H  HCR6  0   0.198    2.0601  -2.3657   0.9721
 HCR  HO2   H  HOH1  0   0.446    2.4949  -3.8970  -0.6394
 HCR  H8    H  HCR6  0   0.216    1.7756  -0.6831  -1.5100
 HCR  H14   H  HCH1  0   0.204    0.2247  -0.9370   1.0855
 HCR  H151  H  HCH2  0   0.212   -0.4924  -2.1514  -1.5998
 HCR  H152  H  HCH2  0   0.224   -0.3883  -2.9621  -0.0541
 HCR  H161  H  HCH2  0   0.216   -2.7244  -1.6708  -1.0764
 HCR  H162  H  HCH2  0   0.227   -2.5089  -2.1594   0.5869
 HCR  H17   H  HCH1  0   0.201   -1.9220  -0.0100   1.3047
 HCR  H20   H  HCH1  0   0.202   -3.3835   0.6046  -1.2800
 HCR  H211  H  HCH3  0   0.227   -2.4152   2.7154  -0.4730
 HCR  H212  H  HCH3  0   0.232   -4.1169   2.7126  -0.0724
 HCR  H213  H  HCH3  0   0.211   -2.9219   2.3674   1.1768
 HCR  H221  H  HCH2  0   0.228   -4.4601  -0.9913   0.3456
 HCR  H222  H  HCH2  0   0.202   -4.4008   0.2517   1.5704
 HCR  H231  H  HCH2  0   0.211   -5.9493   1.6634   0.1896
 HCR  H232  H  HCH2  0   0.211   -5.8829   0.4710  -1.0904
 HCR  H241  H  HCH2  0   0.201   -6.8845  -1.2300   0.4479
 HCR  H242  H  HCH2  0   0.211   -6.8864  -0.0576   1.7464
 HCR  H25   H  HCH1  0   0.207   -8.4732   1.3666   0.4715
 HCR  H271  H  HCH3  0   0.227   -7.9716   0.6948  -1.8602
 HCR  H272  H  HCH3  0   0.210   -8.5056  -0.9503  -1.5223
 HCR  H273  H  HCH3  0   0.224   -9.6630   0.3791  -1.5050
 HCR  H261  H  HCH3  0   0.222   -9.3002  -0.2762   2.1412
 HCR  H262  H  HCH3  0   0.223  -10.4480  -0.1226   0.8120
 HCR  H263  H  HCH3  0   0.211   -9.3787  -1.5216   0.8972

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
 HCR  C18  C13   single  1.532  0.020  1.532
 HCR  C18  H181  single  0.970  0.020  1.090
 HCR  C18  H182  single  0.970  0.020  1.090
 HCR  C18  H183  single  0.970  0.020  1.090
 HCR  C13  C12   single  1.528  0.020  1.528
 HCR  C13  C14   single  1.540  0.020  1.540
 HCR  C13  C17   single  1.549  0.020  1.549
 HCR  C12  C11   single  1.528  0.020  1.528
 HCR  C12  H121  single  0.970  0.020  1.090
 HCR  C12  H122  single  0.970  0.020  1.090
 HCR  C11  C9    single  1.531  0.020  1.531
 HCR  C11  H111  single  0.970  0.020  1.090
 HCR  C11  H112  single  0.970  0.020  1.090
 HCR  C9   C10   single  1.550  0.020  1.550
 HCR  C9   C8    single  1.538  0.020  1.538
 HCR  C9   H9    single  0.970  0.020  1.090
 HCR  C10  C19   single  1.537  0.020  1.537
 HCR  C10  C1    single  1.544  0.020  1.544
 HCR  C10  C5    single  1.517  0.020  1.517
 HCR  C19  H191  single  0.970  0.020  1.090
 HCR  C19  H192  single  0.970  0.020  1.090
 HCR  C19  H193  single  0.970  0.020  1.090
 HCR  C1   C2    single  1.523  0.020  1.523
 HCR  C1   H11   single  0.970  0.020  1.090
 HCR  C1   H12   single  0.970  0.020  1.090
 HCR  C2   C3    single  1.520  0.020  1.520
 HCR  C2   H21   single  0.970  0.020  1.090
 HCR  C2   H22   single  0.970  0.020  1.090
 HCR  C3   O1    single  1.413  0.020  1.413
 HCR  C3   C4    single  1.520  0.020  1.520
 HCR  C3   H3    single  0.970  0.020  1.090
 HCR  O1   HO1   single  0.850  0.020  0.980
 HCR  C4   C5    single  1.506  0.020  1.506
 HCR  C4   H41   single  0.970  0.020  1.090
 HCR  C4   H42   single  0.970  0.020  1.090
 HCR  C5   C6    double  1.330  0.020  1.330
 HCR  C6   C7    single  1.498  0.020  1.498
 HCR  C6   H6    single  0.930  0.020  1.080
 HCR  C7   O2    single  1.420  0.020  1.420
 HCR  C7   C8    single  1.525  0.020  1.525
 HCR  C7   H7    single  0.970  0.020  1.090
 HCR  O2   HO2   single  0.850  0.020  0.980
 HCR  C8   C14   single  1.526  0.020  1.526
 HCR  C8   H8    single  0.970  0.020  1.090
 HCR  C14  C15   single  1.525  0.020  1.525
 HCR  C14  H14   single  0.970  0.020  1.090
 HCR  C15  C16   single  1.540  0.020  1.540
 HCR  C15  H151  single  0.970  0.020  1.090
 HCR  C15  H152  single  0.970  0.020  1.090
 HCR  C16  C17   single  1.552  0.020  1.552
 HCR  C16  H161  single  0.970  0.020  1.090
 HCR  C16  H162  single  0.970  0.020  1.090
 HCR  C17  C20   single  1.536  0.020  1.536
 HCR  C17  H17   single  0.970  0.020  1.090
 HCR  C20  C21   single  1.527  0.020  1.527
 HCR  C20  C22   single  1.535  0.020  1.535
 HCR  C20  H20   single  0.970  0.020  1.090
 HCR  C21  H211  single  0.970  0.020  1.090
 HCR  C21  H212  single  0.970  0.020  1.090
 HCR  C21  H213  single  0.970  0.020  1.090
 HCR  C22  C23   single  1.525  0.020  1.525
 HCR  C22  H221  single  0.970  0.020  1.090
 HCR  C22  H222  single  0.970  0.020  1.090
 HCR  C23  C24   single  1.525  0.020  1.525
 HCR  C23  H231  single  0.970  0.020  1.090
 HCR  C23  H232  single  0.970  0.020  1.090
 HCR  C24  C25   single  1.529  0.020  1.529
 HCR  C24  H241  single  0.970  0.020  1.090
 HCR  C24  H242  single  0.970  0.020  1.090
 HCR  C25  C27   single  1.526  0.020  1.526
 HCR  C25  C26   single  1.526  0.020  1.526
 HCR  C25  H25   single  0.970  0.020  1.090
 HCR  C27  H271  single  0.970  0.020  1.090
 HCR  C27  H272  single  0.970  0.020  1.090
 HCR  C27  H273  single  0.970  0.020  1.090
 HCR  C26  H261  single  0.970  0.020  1.090
 HCR  C26  H262  single  0.970  0.020  1.090
 HCR  C26  H263  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
 HCR  H183  C18  H182  106.97  3.000
 HCR  H183  C18  H181  106.70  3.000
 HCR  H182  C18  H181  106.86  3.000
 HCR  H183  C18  C13   111.03  3.000
 HCR  H182  C18  C13   112.16  3.000
 HCR  H181  C18  C13   112.75  3.000
 HCR  C17   C13  C14   100.03  3.000
 HCR  C17   C13  C12   116.01  3.000
 HCR  C14   C13  C12   107.07  3.000
 HCR  C17   C13  C18   110.17  3.000
 HCR  C14   C13  C18   112.02  3.000
 HCR  C12   C13  C18   111.04  3.000
 HCR  H122  C12  H121  106.39  3.000
 HCR  H122  C12  C11   109.64  3.000
 HCR  H121  C12  C11   108.39  3.000
 HCR  H122  C12  C13   108.73  3.000
 HCR  H121  C12  C13   111.89  3.000
 HCR  C11   C12  C13   111.65  3.000
 HCR  H112  C11  H111  105.67  3.000
 HCR  H112  C11  C9    109.64  3.000
 HCR  H111  C11  C9    109.83  3.000
 HCR  H112  C11  C12   108.43  3.000
 HCR  H111  C11  C12   109.01  3.000
 HCR  C9    C11  C12   113.93  3.000
 HCR  H9    C9   C8    106.22  3.000
 HCR  H9    C9   C10   106.04  3.000
 HCR  C8    C9   C10   113.14  3.000
 HCR  H9    C9   C11   106.71  3.000
 HCR  C8    C9   C11   111.49  3.000
 HCR  C10   C9   C11   112.65  3.000
 HCR  C5    C10  C1    108.86  3.000
 HCR  C5    C10  C19   108.05  3.000
 HCR  C1    C10  C19   109.78  3.000
 HCR  C5    C10  C9    109.67  3.000
 HCR  C1    C10  C9    108.52  3.000
 HCR  C19   C10  C9    111.92  3.000
 HCR  H193  C19  H192  106.94  3.000
 HCR  H193  C19  H191  107.90  3.000
 HCR  H192  C19  H191  106.81  3.000
 HCR  H193  C19  C10   111.47  3.000
 HCR  H192  C19  C10   111.66  3.000
 HCR  H191  C19  C10   111.79  3.000
 HCR  H12   C1   H11   106.23  3.000
 HCR  H12   C1   C2    108.87  3.000
 HCR  H11   C1   C2    108.77  3.000
 HCR  H12   C1   C10   108.58  3.000
 HCR  H11   C1   C10   109.60  3.000
 HCR  C2    C1   C10   114.47  3.000
 HCR  H22   C2   H21   106.61  3.000
 HCR  H22   C2   C3    110.21  3.000
 HCR  H21   C2   C3    109.43  3.000
 HCR  H22   C2   C1    109.12  3.000
 HCR  H21   C2   C1    110.71  3.000
 HCR  C3    C2   C1    110.67  3.000
 HCR  H3    C3   C4    108.24  3.000
 HCR  H3    C3   O1    110.29  3.000
 HCR  C4    C3   O1    107.78  3.000
 HCR  H3    C3   C2    108.18  3.000
 HCR  C4    C3   C2    109.51  3.000
 HCR  O1    C3   C2    112.77  3.000
 HCR  HO1   O1   C3    108.07  3.000
 HCR  H42   C4   H41   106.79  3.000
 HCR  H42   C4   C5    109.68  3.000
 HCR  H41   C4   C5    109.87  3.000
 HCR  H42   C4   C3    110.39  3.000
 HCR  H41   C4   C3    108.02  3.000
 HCR  C5    C4   C3    111.94  3.000
 HCR  C6    C5   C4    120.33  3.000
 HCR  C6    C5   C10   122.18  3.000
 HCR  C4    C5   C10   117.47  3.000
 HCR  H6    C6   C7    115.28  3.000
 HCR  H6    C6   C5    118.66  3.000
 HCR  C7    C6   C5    126.06  3.000
 HCR  H7    C7   C8    108.03  3.000
 HCR  H7    C7   O2    109.54  3.000
 HCR  C8    C7   O2    108.44  3.000
 HCR  H7    C7   C6    108.08  3.000
 HCR  C8    C7   C6    113.12  3.000
 HCR  O2    C7   C6    109.59  3.000
 HCR  HO2   O2   C7    108.15  3.000
 HCR  H8    C8   C14   109.96  3.000
 HCR  H8    C8   C7    107.60  3.000
 HCR  C14   C8   C7    110.79  3.000
 HCR  H8    C8   C9    109.27  3.000
 HCR  C14   C8   C9    109.18  3.000
 HCR  C7    C8   C9    110.01  3.000
 HCR  H14   C14  C15   106.42  3.000
 HCR  H14   C14  C8    105.58  3.000
 HCR  C15   C14  C8    119.44  3.000
 HCR  H14   C14  C13   105.32  3.000
 HCR  C15   C14  C13   103.71  3.000
 HCR  C8    C14  C13   115.28  3.000
 HCR  H152  C15  H151  106.54  3.000
 HCR  H152  C15  C16   112.39  3.000
 HCR  H151  C15  C16   111.31  3.000
 HCR  H152  C15  C14   112.66  3.000
 HCR  H151  C15  C14   110.65  3.000
 HCR  C16   C15  C14   103.39  3.000
 HCR  H162  C16  H161  106.21  3.000
 HCR  H162  C16  C17   111.02  3.000
 HCR  H161  C16  C17   110.20  3.000
 HCR  H162  C16  C15   111.14  3.000
 HCR  H161  C16  C15   111.18  3.000
 HCR  C17   C16  C15   107.14  3.000
 HCR  H17   C17  C20   106.94  3.000
 HCR  H17   C17  C16   108.35  3.000
 HCR  C20   C17  C16   112.08  3.000
 HCR  H17   C17  C13   106.18  3.000
 HCR  C20   C17  C13   119.39  3.000
 HCR  C16   C17  C13   103.38  3.000
 HCR  H20   C20  C22   107.65  3.000
 HCR  H20   C20  C21   108.26  3.000
 HCR  C22   C20  C21   110.32  3.000
 HCR  H20   C20  C17   107.73  3.000
 HCR  C22   C20  C17   109.43  3.000
 HCR  C21   C20  C17   113.26  3.000
 HCR  H213  C21  H212  107.70  3.000
 HCR  H213  C21  H211  107.59  3.000
 HCR  H212  C21  H211  106.67  3.000
 HCR  H213  C21  C20   110.90  3.000
 HCR  H212  C21  C20   111.54  3.000
 HCR  H211  C21  C20   112.21  3.000
 HCR  H222  C22  H221  105.67  3.000
 HCR  H222  C22  C23   109.50  3.000
 HCR  H221  C22  C23   107.36  3.000
 HCR  H222  C22  C20   108.84  3.000
 HCR  H221  C22  C20   109.36  3.000
 HCR  C23   C22  C20   115.65  3.000
 HCR  H232  C23  H231  106.20  3.000
 HCR  H232  C23  C24   110.09  3.000
 HCR  H231  C23  C24   109.00  3.000
 HCR  H232  C23  C22   108.83  3.000
 HCR  H231  C23  C22   110.92  3.000
 HCR  C24   C23  C22   111.65  3.000
 HCR  H242  C24  H241  105.81  3.000
 HCR  H242  C24  C25   108.67  3.000
 HCR  H241  C24  C25   108.74  3.000
 HCR  H242  C24  C23   108.60  3.000
 HCR  H241  C24  C23   109.18  3.000
 HCR  C25   C24  C23   115.41  3.000
 HCR  H25   C25  C26   108.03  3.000
 HCR  H25   C25  C27   108.11  3.000
 HCR  C26   C25  C27   110.34  3.000
 HCR  H25   C25  C24   107.95  3.000
 HCR  C26   C25  C24   110.11  3.000
 HCR  C27   C25  C24   112.16  3.000
 HCR  H273  C27  H272  107.58  3.000
 HCR  H273  C27  H271  107.28  3.000
 HCR  H272  C27  H271  107.61  3.000
 HCR  H273  C27  C25   111.07  3.000
 HCR  H272  C27  C25   110.75  3.000
 HCR  H271  C27  C25   112.34  3.000
 HCR  H263  C26  H262  107.61  3.000
 HCR  H263  C26  H261  107.51  3.000
 HCR  H262  C26  H261  107.71  3.000
 HCR  H263  C26  C25   110.78  3.000
 HCR  H262  C26  C25   111.55  3.000
 HCR  H261  C26  C25   111.49  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
 HCR  Var_01  C7    C6   C5   C10    1.71   0.0  0
 HCR  Var_02  C9    C11  C12  C13  -55.26  30.0  1
 HCR  Var_03  C3    C2   C1   C10  -56.81  30.0  1
 HCR  Var_04  C3    C4   C5   C10   50.84  30.0  1
 HCR  Var_05  C17   C16  C15  C14   10.97  30.0  1
 HCR  Var_06  C24   C23  C22  C20  175.81  30.0  3
 HCR  Var_07  C25   C24  C23  C22  178.77  30.0  3
 HCR  Var_08  C27   C25  C24  C23   61.73  30.0  3
 HCR  Var_09  H271  C27  C25  C24  -62.71  30.0  3
 HCR  Var_10  H261  C26  C25  C24   58.35  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
 HCR  chir_01  C13  C12  C14  C17  negativ
 HCR  chir_02  C9   C8   C10  C11  negativ
 HCR  chir_03  C10  C1   C5   C9   negativ
 HCR  chir_04  C3   O1   C2   C4   negativ
 HCR  chir_05  C7   O2   C8   C6   positiv
 HCR  chir_06  C8   C14  C7   C9   positiv
 HCR  chir_07  C14  C15  C8   C13  negativ
 HCR  chir_08  C17  C13  C16  C20  positiv
 HCR  chir_09  C20  C22  C21  C17  negativ

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
 HCR  plan-1  C10  0.020
 HCR  plan-1  C4   0.020
 HCR  plan-1  C5   0.020
 HCR  plan-1  C6   0.020
 HCR  plan-1  C7   0.020
 HCR  plan-1  H6   0.020

