# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 08:43:14 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: (8alpha,9beta)-cholest-4-en-3-one
#   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]3CCC4=CC(=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
 K2B  K2B  (8alpha,9beta)-cholest-4-en-3-one  ligand  72  28  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K2B
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
 K2B  C1    C  CH2   0  -0.448  -4.5327  -1.5480   0.7313
 K2B  C2    C  CH2   0  -0.573  -6.0523  -1.5661   0.7800
 K2B  C3    C  C     0   0.404  -6.5993  -0.2292   1.1947
 K2B  C4    C  C1    0  -0.465  -5.8421   0.9345   0.7414
 K2B  C5    C  C     0   0.260  -4.6796   0.8536   0.0711
 K2B  C6    C  CH2   0  -0.510  -4.0601   2.0880  -0.5050
 K2B  C7    C  CH2   0  -0.419  -2.5841   2.2144  -0.1468
 K2B  C8    C  CH1   0  -0.236  -1.8138   0.9560  -0.5215
 K2B  C9    C  CH1   0  -0.179  -2.4489  -0.2729   0.1477
 K2B  C10   C  CT    0  -0.149  -3.9594  -0.4555  -0.1825
 K2B  C11   C  CH2   0  -0.449  -1.6275  -1.5378  -0.1191
 K2B  C12   C  CH2   0  -0.408  -0.1442  -1.3903   0.2328
 K2B  C13   C  CT    0  -0.056   0.4934  -0.1855  -0.4617
 K2B  C14   C  CH1   0  -0.174  -0.3578   1.0431  -0.0945
 K2B  C15   C  CH2   0  -0.450   0.4723   2.2280  -0.5726
 K2B  C16   C  CH2   0  -0.446   1.9229   1.7777  -0.3126
 K2B  C17   C  CH1   0  -0.162   1.8712   0.2749   0.0765
 K2B  C18   C  CH3   0  -0.686   0.5679  -0.4060  -1.9757
 K2B  C19   C  CH3   0  -0.668  -4.1806  -0.8343  -1.6583
 K2B  C20   C  CH1   0  -0.235   3.1392  -0.4776  -0.3532
 K2B  C21   C  CH3   0  -0.671   3.0702  -1.9758  -0.0686
 K2B  C22   C  CH2   0  -0.404   4.3615   0.1450   0.3365
 K2B  C23   C  CH2   0  -0.431   5.7176  -0.3756  -0.1282
 K2B  C24   C  CH2   0  -0.392   6.8713   0.3606   0.5432
 K2B  C25   C  CH1   0  -0.231   8.2682  -0.0700   0.0919
 K2B  C27   C  CH3   0  -0.652   9.3261   0.8402   0.7085
 K2B  C26   C  CH3   0  -0.656   8.5628  -1.5269   0.4377
 K2B  O1    O  O     0  -0.442  -7.6400  -0.1104   1.8199
 K2B  H11C  H  HCH2  0   0.239  -4.1534  -1.3935   1.7469
 K2B  H12C  H  HCH2  0   0.249  -4.1751  -2.5273   0.4118
 K2B  H21C  H  HCH2  0   0.264  -6.4682  -1.7970  -0.2078
 K2B  H22C  H  HCH2  0   0.265  -6.4144  -2.3411   1.4575
 K2B  H4    H  H     0   0.247  -6.2960   1.9057   0.9135
 K2B  H61C  H  HCH2  0   0.251  -4.1572   2.0399  -1.5958
 K2B  H62C  H  HCH2  0   0.254  -4.6151   2.9717  -0.1852
 K2B  H71C  H  HCH2  0   0.243  -2.1656   3.0867  -0.6537
 K2B  H72C  H  HCH2  0   0.218  -2.4833   2.3980   0.9287
 K2B  H8    H  HCH1  0   0.214  -1.8596   0.8452  -1.6126
 K2B  H9    H  HCH1  0   0.214  -2.3992  -0.0845   1.2312
 K2B  H14   H  HCH1  0   0.207  -0.3616   1.0863   1.0067
 K2B  H111  H  HCH2  0   0.239  -2.0311  -2.3762   0.4532
 K2B  H112  H  HCH2  0   0.221  -1.7220  -1.8257  -1.1694
 K2B  H191  H  HCH3  0   0.240  -5.2436  -0.8695  -1.9026
 K2B  H192  H  HCH3  0   0.239  -3.7147  -0.1254  -2.3431
 K2B  H193  H  HCH3  0   0.242  -3.7648  -1.8183  -1.8729
 K2B  H121  H  HCH2  0   0.210  -0.0369  -1.2680   1.3170
 K2B  H122  H  HCH2  0   0.226   0.3595  -2.3236  -0.0235
 K2B  H17   H  HCH1  0   0.203   1.8124   0.2045   1.1724
 K2B  H181  H  HCH3  0   0.231  -0.4077  -0.5970  -2.4233
 K2B  H182  H  HCH3  0   0.232   0.9942   0.4514  -2.4991
 K2B  H183  H  HCH3  0   0.231   1.1955  -1.2670  -2.2129
 K2B  H151  H  HCH2  0   0.216   0.2974   2.4187  -1.6352
 K2B  H152  H  HCH2  0   0.230   0.2224   3.1505  -0.0461
 K2B  H161  H  HCH2  0   0.219   2.5434   1.9157  -1.2024
 K2B  H162  H  HCH2  0   0.229   2.3843   2.3718   0.4768
 K2B  H20   H  HCH1  0   0.203   3.2626  -0.3388  -1.4360
 K2B  H211  H  HCH3  0   0.231   4.0124  -2.4729  -0.3005
 K2B  H212  H  HCH3  0   0.211   2.8462  -2.1631   0.9843
 K2B  H213  H  HCH3  0   0.228   2.3033  -2.4710  -0.6618
 K2B  H221  H  HCH2  0   0.227   4.3515   1.2280   0.1836
 K2B  H222  H  HCH2  0   0.201   4.2696  -0.0026   1.4200
 K2B  H231  H  HCH2  0   0.216   5.8024  -1.4461   0.0729
 K2B  H232  H  HCH2  0   0.205   5.7984  -0.2625  -1.2156
 K2B  H241  H  HCH2  0   0.211   6.7584   1.4346   0.3569
 K2B  H242  H  HCH2  0   0.201   6.7955   0.2367   1.6309
 K2B  H25   H  HCH1  0   0.207   8.3183   0.0397  -0.9987
 K2B  H261  H  HCH3  0   0.224   9.5659  -1.8119   0.1158
 K2B  H262  H  HCH3  0   0.210   8.5053  -1.6846   1.5179
 K2B  H263  H  HCH3  0   0.225   7.8621  -2.2157  -0.0351
 K2B  H271  H  HCH3  0   0.211   9.3093   0.7681   1.7992
 K2B  H272  H  HCH3  0   0.223  10.3299   0.5705   0.3755
 K2B  H273  H  HCH3  0   0.222   9.1591   1.8862   0.4447

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
 K2B  C1   C2    single  1.521  0.020  1.521
 K2B  C1   C10   single  1.535  0.020  1.535
 K2B  C2   C3    single  1.503  0.020  1.503
 K2B  C3   C4    single  1.460  0.020  1.460
 K2B  C3   O1    double  1.220  0.020  1.220
 K2B  C4   C5    double  1.344  0.020  1.344
 K2B  C5   C6    single  1.496  0.020  1.496
 K2B  C5   C10   single  1.516  0.020  1.516
 K2B  C6   C7    single  1.524  0.020  1.524
 K2B  C7   C8    single  1.522  0.020  1.522
 K2B  C8   C9    single  1.537  0.020  1.537
 K2B  C8   C14   single  1.520  0.020  1.520
 K2B  C9   C10   single  1.557  0.020  1.557
 K2B  C9   C11   single  1.532  0.020  1.532
 K2B  C10  C19   single  1.540  0.020  1.540
 K2B  C11  C12   single  1.532  0.020  1.532
 K2B  C12  C13   single  1.530  0.020  1.530
 K2B  C13  C14   single  1.539  0.020  1.539
 K2B  C13  C17   single  1.549  0.020  1.549
 K2B  C13  C18   single  1.532  0.020  1.532
 K2B  C14  C15   single  1.524  0.020  1.524
 K2B  C15  C16   single  1.541  0.020  1.541
 K2B  C16  C17   single  1.553  0.020  1.553
 K2B  C17  C20   single  1.536  0.020  1.536
 K2B  C20  C21   single  1.527  0.020  1.527
 K2B  C20  C22   single  1.535  0.020  1.535
 K2B  C22  C23   single  1.525  0.020  1.525
 K2B  C23  C24   single  1.524  0.020  1.524
 K2B  C24  C25   single  1.530  0.020  1.530
 K2B  C25  C26   single  1.526  0.020  1.526
 K2B  C25  C27   single  1.526  0.020  1.526
 K2B  C1   H11C  single  0.970  0.020  1.090
 K2B  C1   H12C  single  0.970  0.020  1.090
 K2B  C2   H21C  single  0.970  0.020  1.090
 K2B  C2   H22C  single  0.970  0.020  1.090
 K2B  C4   H4    single  0.930  0.020  1.080
 K2B  C6   H61C  single  0.970  0.020  1.090
 K2B  C6   H62C  single  0.970  0.020  1.090
 K2B  C7   H71C  single  0.970  0.020  1.090
 K2B  C7   H72C  single  0.970  0.020  1.090
 K2B  C8   H8    single  0.970  0.020  1.090
 K2B  C9   H9    single  0.970  0.020  1.090
 K2B  C14  H14   single  0.970  0.020  1.090
 K2B  C11  H111  single  0.970  0.020  1.090
 K2B  C11  H112  single  0.970  0.020  1.090
 K2B  C19  H191  single  0.970  0.020  1.090
 K2B  C19  H192  single  0.970  0.020  1.090
 K2B  C19  H193  single  0.970  0.020  1.090
 K2B  C12  H121  single  0.970  0.020  1.090
 K2B  C12  H122  single  0.970  0.020  1.090
 K2B  C17  H17   single  0.970  0.020  1.090
 K2B  C18  H181  single  0.970  0.020  1.090
 K2B  C18  H182  single  0.970  0.020  1.090
 K2B  C18  H183  single  0.970  0.020  1.090
 K2B  C15  H151  single  0.970  0.020  1.090
 K2B  C15  H152  single  0.970  0.020  1.090
 K2B  C16  H161  single  0.970  0.020  1.090
 K2B  C16  H162  single  0.970  0.020  1.090
 K2B  C20  H20   single  0.970  0.020  1.090
 K2B  C21  H211  single  0.970  0.020  1.090
 K2B  C21  H212  single  0.970  0.020  1.090
 K2B  C21  H213  single  0.970  0.020  1.090
 K2B  C22  H221  single  0.970  0.020  1.090
 K2B  C22  H222  single  0.970  0.020  1.090
 K2B  C23  H231  single  0.970  0.020  1.090
 K2B  C23  H232  single  0.970  0.020  1.090
 K2B  C24  H241  single  0.970  0.020  1.090
 K2B  C24  H242  single  0.970  0.020  1.090
 K2B  C25  H25   single  0.970  0.020  1.090
 K2B  C26  H261  single  0.970  0.020  1.090
 K2B  C26  H262  single  0.970  0.020  1.090
 K2B  C26  H263  single  0.970  0.020  1.090
 K2B  C27  H271  single  0.970  0.020  1.090
 K2B  C27  H272  single  0.970  0.020  1.090
 K2B  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
 K2B  H12C  C1   H11C  106.55  3.000
 K2B  H12C  C1   C10   110.01  3.000
 K2B  H11C  C1   C10   108.80  3.000
 K2B  H12C  C1   C2    109.05  3.000
 K2B  H11C  C1   C2    108.55  3.000
 K2B  C10   C1   C2    113.62  3.000
 K2B  H22C  C2   H21C  106.49  3.000
 K2B  H22C  C2   C3    109.86  3.000
 K2B  H21C  C2   C3    107.33  3.000
 K2B  H22C  C2   C1    111.10  3.000
 K2B  H21C  C2   C1    110.65  3.000
 K2B  C3    C2   C1    111.22  3.000
 K2B  O1    C3   C4    121.59  3.000
 K2B  O1    C3   C2    122.59  3.000
 K2B  C4    C3   C2    115.75  3.000
 K2B  H4    C4   C5    119.62  3.000
 K2B  H4    C4   C3    116.54  3.000
 K2B  C5    C4   C3    123.72  3.000
 K2B  C10   C5   C6    116.83  3.000
 K2B  C10   C5   C4    123.11  3.000
 K2B  C6    C5   C4    120.02  3.000
 K2B  H62C  C6   H61C  106.39  3.000
 K2B  H62C  C6   C7    110.89  3.000
 K2B  H61C  C6   C7    108.86  3.000
 K2B  H62C  C6   C5    110.16  3.000
 K2B  H61C  C6   C5    108.07  3.000
 K2B  C7    C6   C5    112.26  3.000
 K2B  H72C  C7   H71C  106.64  3.000
 K2B  H72C  C7   C8    109.48  3.000
 K2B  H71C  C7   C8    110.62  3.000
 K2B  H72C  C7   C6    109.49  3.000
 K2B  H71C  C7   C6    109.16  3.000
 K2B  C8    C7   C6    111.33  3.000
 K2B  H8    C8   C14   108.96  3.000
 K2B  H8    C8   C9    109.56  3.000
 K2B  C14   C8   C9    108.63  3.000
 K2B  H8    C8   C7    107.88  3.000
 K2B  C14   C8   C7    111.61  3.000
 K2B  C9    C8   C7    110.17  3.000
 K2B  H9    C9   C11   106.77  3.000
 K2B  H9    C9   C10   105.82  3.000
 K2B  C11   C9   C10   112.74  3.000
 K2B  H9    C9   C8    105.85  3.000
 K2B  C11   C9   C8    111.28  3.000
 K2B  C10   C9   C8    113.73  3.000
 K2B  C19   C10  C9    111.81  3.000
 K2B  C19   C10  C5    107.74  3.000
 K2B  C9    C10  C5    108.92  3.000
 K2B  C19   C10  C1    109.99  3.000
 K2B  C9    C10  C1    108.63  3.000
 K2B  C5    C10  C1    109.73  3.000
 K2B  H112  C11  H111  105.62  3.000
 K2B  H112  C11  C12   109.26  3.000
 K2B  H111  C11  C12   108.14  3.000
 K2B  H112  C11  C9    109.79  3.000
 K2B  H111  C11  C9    110.15  3.000
 K2B  C12   C11  C9    113.57  3.000
 K2B  H122  C12  H121  106.41  3.000
 K2B  H122  C12  C13   112.00  3.000
 K2B  H121  C12  C13   108.68  3.000
 K2B  H122  C12  C11   108.11  3.000
 K2B  H121  C12  C11   109.43  3.000
 K2B  C13   C12  C11   112.03  3.000
 K2B  C18   C13  C17   110.06  3.000
 K2B  C18   C13  C14   112.19  3.000
 K2B  C17   C13  C14    99.89  3.000
 K2B  C18   C13  C12   110.83  3.000
 K2B  C17   C13  C12   116.55  3.000
 K2B  C14   C13  C12   106.84  3.000
 K2B  H14   C14  C15   106.55  3.000
 K2B  H14   C14  C13   105.76  3.000
 K2B  C15   C14  C13   104.15  3.000
 K2B  H14   C14  C8    106.24  3.000
 K2B  C15   C14  C8    118.58  3.000
 K2B  C13   C14  C8    114.65  3.000
 K2B  H152  C15  H151  106.55  3.000
 K2B  H152  C15  C16   112.41  3.000
 K2B  H151  C15  C16   111.44  3.000
 K2B  H152  C15  C14   112.41  3.000
 K2B  H151  C15  C14   110.69  3.000
 K2B  C16   C15  C14   103.45  3.000
 K2B  H162  C16  H161  106.27  3.000
 K2B  H162  C16  C17   111.09  3.000
 K2B  H161  C16  C17   110.17  3.000
 K2B  H162  C16  C15   111.18  3.000
 K2B  H161  C16  C15   111.09  3.000
 K2B  C17   C16  C15   107.08  3.000
 K2B  H17   C17  C20   106.95  3.000
 K2B  H17   C17  C16   108.26  3.000
 K2B  C20   C17  C16   112.11  3.000
 K2B  H17   C17  C13   106.24  3.000
 K2B  C20   C17  C13   119.43  3.000
 K2B  C16   C17  C13   103.31  3.000
 K2B  H183  C18  H182  106.91  3.000
 K2B  H183  C18  H181  106.69  3.000
 K2B  H182  C18  H181  106.88  3.000
 K2B  H183  C18  C13   110.87  3.000
 K2B  H182  C18  C13   112.33  3.000
 K2B  H181  C18  C13   112.80  3.000
 K2B  H193  C19  H192  107.49  3.000
 K2B  H193  C19  H191  107.37  3.000
 K2B  H192  C19  H191  107.26  3.000
 K2B  H193  C19  C10   110.86  3.000
 K2B  H192  C19  C10   112.38  3.000
 K2B  H191  C19  C10   111.25  3.000
 K2B  H20   C20  C22   107.59  3.000
 K2B  H20   C20  C21   108.23  3.000
 K2B  C22   C20  C21   110.50  3.000
 K2B  H20   C20  C17   107.85  3.000
 K2B  C22   C20  C17   109.44  3.000
 K2B  C21   C20  C17   113.04  3.000
 K2B  H213  C21  H212  107.61  3.000
 K2B  H213  C21  H211  106.59  3.000
 K2B  H212  C21  H211  107.69  3.000
 K2B  H213  C21  C20   112.13  3.000
 K2B  H212  C21  C20   110.93  3.000
 K2B  H211  C21  C20   111.64  3.000
 K2B  H222  C22  H221  105.69  3.000
 K2B  H222  C22  C23   109.23  3.000
 K2B  H221  C22  C23   107.67  3.000
 K2B  H222  C22  C20   108.80  3.000
 K2B  H221  C22  C20   109.36  3.000
 K2B  C23   C22  C20   115.63  3.000
 K2B  H232  C23  H231  106.14  3.000
 K2B  H232  C23  C24   109.35  3.000
 K2B  H231  C23  C24   109.48  3.000
 K2B  H232  C23  C22   109.42  3.000
 K2B  H231  C23  C22   110.33  3.000
 K2B  C24   C23  C22   111.96  3.000
 K2B  H242  C24  H241  105.79  3.000
 K2B  H242  C24  C25   108.89  3.000
 K2B  H241  C24  C25   108.65  3.000
 K2B  H242  C24  C23   109.25  3.000
 K2B  H241  C24  C23   108.69  3.000
 K2B  C25   C24  C23   115.16  3.000
 K2B  H25   C25  C26   108.17  3.000
 K2B  H25   C25  C27   108.08  3.000
 K2B  C26   C25  C27   110.13  3.000
 K2B  H25   C25  C24   107.86  3.000
 K2B  C27   C25  C24   110.24  3.000
 K2B  C26   C25  C24   112.22  3.000
 K2B  H273  C27  H272  107.68  3.000
 K2B  H273  C27  H271  107.58  3.000
 K2B  H272  C27  H271  107.60  3.000
 K2B  H273  C27  C25   111.59  3.000
 K2B  H272  C27  C25   111.53  3.000
 K2B  H271  C27  C25   110.68  3.000
 K2B  H263  C26  H262  107.67  3.000
 K2B  H263  C26  H261  107.32  3.000
 K2B  H262  C26  H261  107.59  3.000
 K2B  H263  C26  C25   112.38  3.000
 K2B  H262  C26  C25   110.58  3.000
 K2B  H261  C26  C25   111.09  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
 K2B  Var_01  C4    C3   C2   C1     34.14  30.0  1
 K2B  Var_02  C5    C4   C3   C2     -4.29  30.0  1
 K2B  Var_03  C10   C1   C2   C3    -55.97  30.0  1
 K2B  Var_04  C6    C5   C4   C3    172.27  30.0  1
 K2B  Var_05  C7    C6   C5   C4    131.01  30.0  1
 K2B  Var_06  C8    C7   C6   C5     53.28  30.0  1
 K2B  Var_07  C13   C12  C11  C9    -54.13  30.0  1
 K2B  Var_08  C17   C16  C15  C14     9.29  30.0  1
 K2B  Var_09  C24   C23  C22  C20   176.29  30.0  3
 K2B  Var_10  C25   C24  C23  C22  -177.91  30.0  3
 K2B  Var_11  C26   C25  C24  C23   -63.34  30.0  3
 K2B  Var_12  H261  C26  C25  C24  -179.50  30.0  3
 K2B  Var_13  H271  C27  C25  C24    62.01  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
 K2B  chir_01  C8   C7   C9   C14  positiv
 K2B  chir_02  C9   C11  C10  C8   positiv
 K2B  chir_03  C10  C9   C5   C1   positiv
 K2B  chir_04  C13  C17  C14  C12  positiv
 K2B  chir_05  C14  C15  C13  C8   positiv
 K2B  chir_06  C17  C20  C16  C13  negativ
 K2B  chir_07  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
 K2B  plan-1  C2  0.020
 K2B  plan-1  C3  0.020
 K2B  plan-1  C4  0.020
 K2B  plan-1  O1  0.020

