# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 05:46:46 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: (2alpha,3alpha,5alpha,22R)-2,3,14,20,22-pentahydroxycholest-7-en-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[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
 P1A  P1A  (2alpha,3alpha,5alpha,22R)-2,3,14,20,22-pentahydroxycholest-7-en-6-one  ligand  77  33  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P1A
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
 P1A  C5    C  CH1   0  -0.360   0.3521   0.8051  -4.3770
 P1A  C10   C  CT    0  -0.109   0.1877  -0.5628  -3.6915
 P1A  C1    C  CH2   0  -0.441  -0.9093  -1.3400  -4.4345
 P1A  C2    C  CH1   0   0.016  -2.2254  -0.5875  -4.5508
 P1A  C3    C  CH1   0   0.018  -2.0337   0.7770  -5.2160
 P1A  C4    C  CH2   0  -0.467  -0.9707   1.5800  -4.4846
 P1A  C9    C  CH1   0  -0.271  -0.1792  -0.3586  -2.1984
 P1A  C19   C  CH3   0  -0.666   1.5023  -1.3358  -3.8529
 P1A  C11   C  CH2   0  -0.454  -0.2733  -1.6874  -1.4227
 P1A  C8    C  C     0   0.205   0.6988   0.6714  -1.5310
 P1A  C12   C  CH2   0  -0.413  -0.3326  -1.5686   0.1011
 P1A  C14   C  CT    0   0.201   0.5862   0.7339  -0.0282
 P1A  C13   C  CT    0  -0.075   0.7712  -0.6530   0.6312
 P1A  C18   C  CH3   0  -0.668   2.1469  -1.2096   0.2404
 P1A  C17   C  CH1   0  -0.209   0.6920  -0.2566   2.1297
 P1A  O14   O  OH1   0  -0.667  -0.7475   1.1581   0.2379
 P1A  C15   C  CH2   0  -0.483   1.5552   1.6189   0.7428
 P1A  C20   C  CT    0   0.218   1.1149  -1.2535   3.2346
 P1A  C16   C  CH2   0  -0.456   1.4470   1.0988   2.1875
 P1A  C22   C  CH1   0   0.022   0.8906  -0.5920   4.6312
 P1A  O20   O  OH1   0  -0.669   2.4807  -1.6171   3.1432
 P1A  C21   C  CH3   0  -0.710   0.3385  -2.5624   3.1398
 P1A  C6    C  C     0   0.447   1.3667   1.6699  -3.6736
 P1A  C7    C  C1    0  -0.471   1.4129   1.5747  -2.2172
 P1A  O3    O  OH1   0  -0.675  -1.6413   0.6348  -6.5632
 P1A  O2    O  OH1   0  -0.673  -3.1088  -1.3923  -5.3110
 P1A  O22   O  OH1   0  -0.665   1.4596  -1.3780   5.6582
 P1A  C23   C  CH2   0  -0.495  -0.5614  -0.2438   4.9514
 P1A  C24   C  CH2   0  -0.388  -0.7097   0.5337   6.2552
 P1A  C25   C  CH1   0  -0.231  -2.1559   0.7620   6.6964
 P1A  C26   C  CH3   0  -0.651  -2.1869   1.4781   8.0432
 P1A  C27   C  CH3   0  -0.661  -2.9658   1.5391   5.6630
 P1A  O6    O  O     0  -0.429   2.0609   2.4665  -4.2819
 P1A  H5    H  HCH1  0   0.259   0.7212   0.6383  -5.3941
 P1A  H11   H  HCH2  0   0.250  -1.0824  -2.3048  -3.9508
 P1A  H12   H  HCH2  0   0.236  -0.5410  -1.5696  -5.4398
 P1A  H2    H  HCH1  0   0.216  -2.6411  -0.4141  -3.5483
 P1A  H3    H  HCH1  0   0.220  -2.9851   1.3295  -5.1539
 P1A  H41   H  HCH2  0   0.243  -1.3540   1.8458  -3.4956
 P1A  H42   H  HCH2  0   0.259  -0.8035   2.5252  -5.0068
 P1A  H9    H  HCH1  0   0.265  -1.1856   0.0755  -2.1519
 P1A  H191  H  HCH3  0   0.239   1.7984  -1.3431  -4.9038
 P1A  H192  H  HCH3  0   0.236   2.3247  -0.8952  -3.2872
 P1A  H193  H  HCH3  0   0.239   1.4078  -2.3754  -3.5410
 P1A  H111  H  HCH2  0   0.234   0.5676  -2.3316  -1.6812
 P1A  H112  H  HCH2  0   0.246  -1.1645  -2.2159  -1.7653
 P1A  H121  H  HCH2  0   0.237  -0.2317  -2.5748   0.5085
 P1A  H122  H  HCH2  0   0.227  -1.3109  -1.2055   0.4218
 P1A  H181  H  HCH3  0   0.230   2.3044  -1.1770  -0.8386
 P1A  H182  H  HCH3  0   0.235   2.9682  -0.6592   0.6947
 P1A  H183  H  HCH3  0   0.239   2.2503  -2.2483   0.5493
 P1A  H17   H  HCH1  0   0.237  -0.3631  -0.0461   2.3108
 P1A  H14   H  HOH1  0   0.448  -0.8193   2.0846  -0.0164
 P1A  H151  H  HCH2  0   0.250   1.3062   2.6788   0.6529
 P1A  H152  H  HCH2  0   0.243   2.5725   1.5064   0.3662
 P1A  H161  H  HCH2  0   0.244   0.9208   1.8082   2.8264
 P1A  H162  H  HCH2  0   0.219   2.4486   0.9975   2.6101
 P1A  H22   H  HCH1  0   0.226   1.4751   0.3366   4.6429
 P1A  H20   H  HOH1  0   0.438   3.0254  -0.8396   3.3035
 P1A  H211  H  HCH3  0   0.233  -0.7290  -2.3884   3.0100
 P1A  H212  H  HCH3  0   0.247   0.6821  -3.1599   2.2967
 P1A  H213  H  HCH3  0   0.229   0.4690  -3.1786   4.0318
 P1A  H7    H  H     0   0.258   2.0244   2.3090  -1.7040
 P1A  HO3   H  HOH1  0   0.443  -2.1818  -0.0649  -6.9482
 P1A  HO2   H  HOH1  0   0.453  -3.9945  -1.0197  -5.2450
 P1A  H1    H  HOH1  0   0.440   0.8635  -2.1077   5.8545
 P1A  H231  H  HCH2  0   0.224  -1.1584  -1.1635   4.9974
 P1A  H232  H  HCH2  0   0.235  -0.9879   0.3409   4.1349
 P1A  H241  H  HCH2  0   0.206  -0.2116   1.5056   6.1515
 P1A  H242  H  HCH2  0   0.219  -0.1845   0.0069   7.0561
 P1A  H25   H  HCH1  0   0.210  -2.6241  -0.2216   6.8264
 P1A  H261  H  HCH3  0   0.223  -3.2092   1.5995   8.4061
 P1A  H262  H  HCH3  0   0.222  -1.6282   0.9282   8.8029
 P1A  H263  H  HCH3  0   0.211  -1.7449   2.4747   7.9641
 P1A  H271  H  HCH3  0   0.212  -2.4890   2.4958   5.4340
 P1A  H272  H  HCH3  0   0.227  -3.0752   0.9923   4.7260
 P1A  H273  H  HCH3  0   0.226  -3.9703   1.7516   6.0332

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
 P1A  C5   C10   single  1.539  0.020  1.539
 P1A  C5   C4    single  1.537  0.020  1.537
 P1A  C5   C6    single  1.507  0.020  1.507
 P1A  C5   H5    single  0.970  0.020  1.090
 P1A  C10  C1    single  1.536  0.020  1.536
 P1A  C10  C9    single  1.551  0.020  1.551
 P1A  C10  C19   single  1.534  0.020  1.534
 P1A  C1   C2    single  1.521  0.020  1.521
 P1A  C1   H11   single  0.970  0.020  1.090
 P1A  C1   H12   single  0.970  0.020  1.090
 P1A  C2   C3    single  1.530  0.020  1.530
 P1A  C2   O2    single  1.416  0.020  1.416
 P1A  C2   H2    single  0.970  0.020  1.090
 P1A  C3   C4    single  1.520  0.020  1.520
 P1A  C3   O3    single  1.410  0.020  1.410
 P1A  C3   H3    single  0.970  0.020  1.090
 P1A  C4   H41   single  0.970  0.020  1.090
 P1A  C4   H42   single  0.970  0.020  1.090
 P1A  C9   C11   single  1.541  0.020  1.541
 P1A  C9   C8    single  1.509  0.020  1.509
 P1A  C9   H9    single  0.970  0.020  1.090
 P1A  C19  H191  single  0.970  0.020  1.090
 P1A  C19  H192  single  0.970  0.020  1.090
 P1A  C19  H193  single  0.970  0.020  1.090
 P1A  C11  C12   single  1.530  0.020  1.530
 P1A  C11  H111  single  0.970  0.020  1.090
 P1A  C11  H112  single  0.970  0.020  1.090
 P1A  C8   C14   single  1.508  0.020  1.508
 P1A  C8   C7    double  1.340  0.020  1.340
 P1A  C12  C13   single  1.529  0.020  1.529
 P1A  C12  H121  single  0.970  0.020  1.090
 P1A  C12  H122  single  0.970  0.020  1.090
 P1A  C14  C13   single  1.547  0.020  1.547
 P1A  C14  O14   single  1.425  0.020  1.425
 P1A  C14  C15   single  1.522  0.020  1.522
 P1A  C13  C18   single  1.535  0.020  1.535
 P1A  C13  C17   single  1.552  0.020  1.552
 P1A  C18  H181  single  0.970  0.020  1.090
 P1A  C18  H182  single  0.970  0.020  1.090
 P1A  C18  H183  single  0.970  0.020  1.090
 P1A  C17  C20   single  1.547  0.020  1.547
 P1A  C17  C16   single  1.552  0.020  1.552
 P1A  C17  H17   single  0.970  0.020  1.090
 P1A  O14  H14   single  0.850  0.020  0.980
 P1A  C15  C16   single  1.539  0.020  1.539
 P1A  C15  H151  single  0.970  0.020  1.090
 P1A  C15  H152  single  0.970  0.020  1.090
 P1A  C20  C22   single  1.562  0.020  1.562
 P1A  C20  O20   single  1.416  0.020  1.416
 P1A  C20  C21   single  1.525  0.020  1.525
 P1A  C16  H161  single  0.970  0.020  1.090
 P1A  C16  H162  single  0.970  0.020  1.090
 P1A  C22  O22   single  1.413  0.020  1.413
 P1A  C22  C23   single  1.527  0.020  1.527
 P1A  C22  H22   single  0.970  0.020  1.090
 P1A  O20  H20   single  0.850  0.020  0.980
 P1A  C21  H211  single  0.970  0.020  1.090
 P1A  C21  H212  single  0.970  0.020  1.090
 P1A  C21  H213  single  0.970  0.020  1.090
 P1A  C6   C7    single  1.460  0.020  1.460
 P1A  C6   O6    double  1.219  0.020  1.219
 P1A  C7   H7    single  0.930  0.020  1.080
 P1A  O3   HO3   single  0.850  0.020  0.980
 P1A  O2   HO2   single  0.850  0.020  0.980
 P1A  O22  H1    single  0.850  0.020  0.980
 P1A  C23  C24   single  1.525  0.020  1.525
 P1A  C23  H231  single  0.970  0.020  1.090
 P1A  C23  H232  single  0.970  0.020  1.090
 P1A  C24  C25   single  1.529  0.020  1.529
 P1A  C24  H241  single  0.970  0.020  1.090
 P1A  C24  H242  single  0.970  0.020  1.090
 P1A  C25  C26   single  1.526  0.020  1.526
 P1A  C25  C27   single  1.526  0.020  1.526
 P1A  C25  H25   single  0.970  0.020  1.090
 P1A  C26  H261  single  0.970  0.020  1.090
 P1A  C26  H262  single  0.970  0.020  1.090
 P1A  C26  H263  single  0.970  0.020  1.090
 P1A  C27  H271  single  0.970  0.020  1.090
 P1A  C27  H272  single  0.970  0.020  1.090
 P1A  C27  H273  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
 P1A  H5    C5   C6    107.10  3.000
 P1A  H5    C5   C4    107.58  3.000
 P1A  C6    C5   C4    108.83  3.000
 P1A  H5    C5   C10   108.33  3.000
 P1A  C6    C5   C10   111.96  3.000
 P1A  C4    C5   C10   112.80  3.000
 P1A  C19   C10  C9    111.74  3.000
 P1A  C19   C10  C1    107.83  3.000
 P1A  C9    C10  C1    111.30  3.000
 P1A  C19   C10  C5    108.03  3.000
 P1A  C9    C10  C5    109.70  3.000
 P1A  C1    C10  C5    108.10  3.000
 P1A  H12   C1   H11   105.93  3.000
 P1A  H12   C1   C2    108.94  3.000
 P1A  H11   C1   C2    109.48  3.000
 P1A  H12   C1   C10   108.06  3.000
 P1A  H11   C1   C10   110.23  3.000
 P1A  C2    C1   C10   113.87  3.000
 P1A  H2    C2   O2    110.08  3.000
 P1A  H2    C2   C3    107.65  3.000
 P1A  O2    C2   C3    110.58  3.000
 P1A  H2    C2   C1    109.61  3.000
 P1A  O2    C2   C1    107.44  3.000
 P1A  C3    C2   C1    111.48  3.000
 P1A  H3    C3   O3    110.16  3.000
 P1A  H3    C3   C4    108.17  3.000
 P1A  O3    C3   C4    108.57  3.000
 P1A  H3    C3   C2    108.33  3.000
 P1A  O3    C3   C2    111.11  3.000
 P1A  C4    C3   C2    110.46  3.000
 P1A  H42   C4   H41   106.00  3.000
 P1A  H42   C4   C3    109.52  3.000
 P1A  H41   C4   C3    108.58  3.000
 P1A  H42   C4   C5    109.75  3.000
 P1A  H41   C4   C5    111.16  3.000
 P1A  C3    C4   C5    111.67  3.000
 P1A  H9    C9   C8    104.18  3.000
 P1A  H9    C9   C11   105.30  3.000
 P1A  C8    C9   C11   113.66  3.000
 P1A  H9    C9   C10   108.05  3.000
 P1A  C8    C9   C10   112.21  3.000
 P1A  C11   C9   C10   112.67  3.000
 P1A  H193  C19  H192  107.59  3.000
 P1A  H193  C19  H191  107.02  3.000
 P1A  H192  C19  H191  107.30  3.000
 P1A  H193  C19  C10   112.12  3.000
 P1A  H192  C19  C10   112.83  3.000
 P1A  H191  C19  C10   109.71  3.000
 P1A  H112  C11  H111  105.62  3.000
 P1A  H112  C11  C12   108.59  3.000
 P1A  H111  C11  C12   108.17  3.000
 P1A  H112  C11  C9    108.02  3.000
 P1A  H111  C11  C9    110.05  3.000
 P1A  C12   C11  C9    115.89  3.000
 P1A  C7    C8   C14   121.46  3.000
 P1A  C7    C8   C9    122.92  3.000
 P1A  C14   C8   C9    115.18  3.000
 P1A  H122  C12  H121  106.27  3.000
 P1A  H122  C12  C13   110.24  3.000
 P1A  H121  C12  C13   110.87  3.000
 P1A  H122  C12  C11   110.68  3.000
 P1A  H121  C12  C11   107.28  3.000
 P1A  C13   C12  C11   111.34  3.000
 P1A  C15   C14  O14   109.16  3.000
 P1A  C15   C14  C13   103.25  3.000
 P1A  O14   C14  C13   107.42  3.000
 P1A  C15   C14  C8    118.77  3.000
 P1A  O14   C14  C8    105.57  3.000
 P1A  C13   C14  C8    112.25  3.000
 P1A  C17   C13  C18   112.60  3.000
 P1A  C17   C13  C14   100.16  3.000
 P1A  C18   C13  C14   108.90  3.000
 P1A  C17   C13  C12   116.80  3.000
 P1A  C18   C13  C12   109.98  3.000
 P1A  C14   C13  C12   107.62  3.000
 P1A  H183  C18  H182  107.01  3.000
 P1A  H183  C18  H181  107.19  3.000
 P1A  H182  C18  H181  106.79  3.000
 P1A  H183  C18  C13   111.04  3.000
 P1A  H182  C18  C13   112.76  3.000
 P1A  H181  C18  C13   111.74  3.000
 P1A  H17   C17  C16   107.20  3.000
 P1A  H17   C17  C20   105.67  3.000
 P1A  C16   C17  C20   113.77  3.000
 P1A  H17   C17  C13   105.00  3.000
 P1A  C16   C17  C13   103.54  3.000
 P1A  C20   C17  C13   120.73  3.000
 P1A  H14   O14  C14   107.87  3.000
 P1A  H152  C15  H151  106.51  3.000
 P1A  H152  C15  C16   110.78  3.000
 P1A  H151  C15  C16   112.90  3.000
 P1A  H152  C15  C14   111.04  3.000
 P1A  H151  C15  C14   112.17  3.000
 P1A  C16   C15  C14   103.55  3.000
 P1A  C21   C20  O20   105.47  3.000
 P1A  C21   C20  C22   110.25  3.000
 P1A  O20   C20  C22   107.76  3.000
 P1A  C21   C20  C17   111.69  3.000
 P1A  O20   C20  C17   112.51  3.000
 P1A  C22   C20  C17   109.05  3.000
 P1A  H162  C16  H161  106.04  3.000
 P1A  H162  C16  C15   109.28  3.000
 P1A  H161  C16  C15   111.35  3.000
 P1A  H162  C16  C17   112.31  3.000
 P1A  H161  C16  C17   110.81  3.000
 P1A  C15   C16  C17   107.11  3.000
 P1A  H22   C22  C23   108.14  3.000
 P1A  H22   C22  O22   104.39  3.000
 P1A  C23   C22  O22   110.94  3.000
 P1A  H22   C22  C20   106.95  3.000
 P1A  C23   C22  C20   114.88  3.000
 P1A  O22   C22  C20   110.89  3.000
 P1A  H20   O20  C20   109.12  3.000
 P1A  H213  C21  H212  106.56  3.000
 P1A  H213  C21  H211  107.73  3.000
 P1A  H212  C21  H211  107.73  3.000
 P1A  H213  C21  C20   111.89  3.000
 P1A  H212  C21  C20   111.01  3.000
 P1A  H211  C21  C20   111.67  3.000
 P1A  O6    C6   C7    121.48  3.000
 P1A  O6    C6   C5    121.69  3.000
 P1A  C7    C6   C5    116.70  3.000
 P1A  H7    C7   C6    116.46  3.000
 P1A  H7    C7   C8    120.96  3.000
 P1A  C6    C7   C8    122.52  3.000
 P1A  HO3   O3   C3    107.38  3.000
 P1A  HO2   O2   C2    108.48  3.000
 P1A  H1    O22  C22   108.70  3.000
 P1A  H232  C23  H231  105.54  3.000
 P1A  H232  C23  C24   109.18  3.000
 P1A  H231  C23  C24   109.79  3.000
 P1A  H232  C23  C22   109.69  3.000
 P1A  H231  C23  C22   109.57  3.000
 P1A  C24   C23  C22   112.82  3.000
 P1A  H242  C24  H241  106.15  3.000
 P1A  H242  C24  C25   108.36  3.000
 P1A  H241  C24  C25   108.93  3.000
 P1A  H242  C24  C23   109.51  3.000
 P1A  H241  C24  C23   109.07  3.000
 P1A  C25   C24  C23   114.50  3.000
 P1A  H25   C25  C27   108.08  3.000
 P1A  H25   C25  C26   107.91  3.000
 P1A  C27   C25  C26   110.37  3.000
 P1A  H25   C25  C24   107.70  3.000
 P1A  C27   C25  C24   112.50  3.000
 P1A  C26   C25  C24   110.12  3.000
 P1A  H263  C26  H262  107.62  3.000
 P1A  H263  C26  H261  107.54  3.000
 P1A  H262  C26  H261  107.70  3.000
 P1A  H263  C26  C25   110.85  3.000
 P1A  H262  C26  C25   111.56  3.000
 P1A  H261  C26  C25   111.39  3.000
 P1A  H273  C27  H272  107.26  3.000
 P1A  H273  C27  H271  107.58  3.000
 P1A  H272  C27  H271  107.62  3.000
 P1A  H273  C27  C25   110.98  3.000
 P1A  H272  C27  C25   112.33  3.000
 P1A  H271  C27  C25   110.86  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
 P1A  Var_01  C8    C7   C6   C5      6.84  30.0  1
 P1A  Var_02  C13   C12  C11  C9    -49.45  30.0  1
 P1A  Var_03  C6    C7   C8   C9      2.17  30.0  1
 P1A  Var_04  C17   C16  C15  C14    13.10  30.0  1
 P1A  Var_05  C25   C24  C23  C22  -173.26  30.0  3
 P1A  Var_06  C26   C25  C24  C23   176.91  30.0  3
 P1A  Var_07  H261  C26  C25  C24  -176.66  30.0  3
 P1A  Var_08  H271  C27  C25  C24   -56.34  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
 P1A  chir_01  C5   C10  C4   C6   negativ
 P1A  chir_02  C10  C1   C9   C5   positiv
 P1A  chir_03  C2   O2   C1   C3   negativ
 P1A  chir_04  C3   O3   C2   C4   negativ
 P1A  chir_05  C9   C10  C11  C8   negativ
 P1A  chir_06  C14  C8   C13  C15  negativ
 P1A  chir_07  C13  C17  C14  C12  positiv
 P1A  chir_08  C17  C13  C20  C16  negativ
 P1A  chir_09  C20  C21  C22  C17  positiv
 P1A  chir_10  C22  O22  C20  C23  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
 P1A  plan-1  C5  0.020
 P1A  plan-1  C6  0.020
 P1A  plan-1  C7  0.020
 P1A  plan-1  O6  0.020

