# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 07:27:41 2021
#   Inital geometry file: a 148 line input string
#   Ligand name: (3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[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
 CHD  CHD  '(3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid'  ligand  69  29  .  2021-08-07  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CHD
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
 CHD  C1    C  CH2   0  -0.434   7.2608  -17.8723  -27.4069
 CHD  C2    C  CH2   0  -0.458   7.9403  -16.5278  -27.6230
 CHD  C3    C  CH1   0   0.088   9.2808  -16.5155  -26.9142
 CHD  O3    O  OH1   0  -0.681   9.9025  -15.2641  -27.1426
 CHD  C4    C  CH2   0  -0.468   9.0800  -16.7927  -25.4322
 CHD  C5    C  CH1   0  -0.219   8.3719  -18.1297  -25.1809
 CHD  C6    C  CH2   0  -0.451   8.2101  -18.4288  -23.6893
 CHD  C7    C  CH1   0   0.051   7.1488  -17.5964  -22.9830
 CHD  O7    O  OH1   0  -0.673   7.6460  -16.2811  -22.8022
 CHD  C8    C  CH1   0  -0.251   5.8214  -17.6429  -23.7509
 CHD  C9    C  CH1   0  -0.196   5.9797  -17.3321  -25.2504
 CHD  C10   C  CT    0  -0.055   7.0247  -18.2512  -25.9333
 CHD  C11   C  CH2   0  -0.455   4.6140  -17.3654  -25.9430
 CHD  C12   C  CH1   0   0.068   3.5492  -16.4706  -25.3123
 CHD  O12   O  OH1   0  -0.676   3.9184  -15.1285  -25.5651
 CHD  C13   C  CT    0  -0.078   3.3910  -16.7858  -23.8130
 CHD  C14   C  CH1   0  -0.217   4.7803  -16.7067  -23.1537
 CHD  C15   C  CH2   0  -0.450   4.4748  -16.8243  -21.6629
 CHD  C16   C  CH2   0  -0.449   3.1265  -16.0964  -21.5033
 CHD  C17   C  CH1   0  -0.201   2.6174  -15.7654  -22.9308
 CHD  C18   C  CH3   0  -0.695   2.7394  -18.1669  -23.6716
 CHD  C19   C  CH3   0  -0.678   6.5645  -19.7153  -25.9326
 CHD  C20   C  CH1   0  -0.233   1.0847  -15.7188  -23.0166
 CHD  C21   C  CH3   0  -0.692   0.5887  -15.3766  -24.4196
 CHD  C22   C  CH2   0  -0.413   0.5354  -14.7135  -21.9949
 CHD  C23   C  CH2   0  -0.593  -0.9801  -14.7496  -21.8664
 CHD  O25   O  O     0  -0.446  -0.8446  -13.1680  -20.0488
 CHD  C24   C  C     0   0.555  -1.5129  -13.8483  -20.7873
 CHD  O26   O  OH1   0  -0.599  -2.8422  -13.8821  -20.7291
 CHD  H11   H  HCH2  0   0.233   6.3251  -17.9118  -27.9688
 CHD  H12A  H  HCH2  0   0.219   7.8954  -18.6485  -27.8521
 CHD  H21   H  HCH2  0   0.232   8.0756  -16.3542  -28.6943
 CHD  H22   H  HCH2  0   0.216   7.3175  -15.7090  -27.2473
 CHD  H3    H  HCH1  0   0.175   9.8948  -17.3253  -27.3419
 CHD  HO3   H  HOH1  0   0.443  10.7375  -15.2567  -26.6643
 CHD  H41   H  HCH2  0   0.219  10.0510  -16.8181  -24.9239
 CHD  H42   H  HCH2  0   0.232   8.5213  -15.9641  -24.9953
 CHD  H5    H  HCH1  0   0.212   9.0293  -18.9092  -25.5898
 CHD  H61   H  HCH2  0   0.234   7.9327  -19.4795  -23.5633
 CHD  H62   H  HCH2  0   0.230   9.1694  -18.3110  -23.1758
 CHD  H7    H  HCH1  0   0.211   6.9734  -18.0525  -21.9970
 CHD  HO7   H  HOH1  0   0.449   7.0305  -15.7959  -22.2444
 CHD  H8    H  HCH1  0   0.211   5.4659  -18.6740  -23.6333
 CHD  H9    H  HCH1  0   0.222   6.3469  -16.3023  -25.3240
 CHD  H111  H  HCH2  0   0.237   4.7124  -17.0652  -26.9883
 CHD  H112  H  HCH2  0   0.230   4.2282  -18.3869  -25.9639
 CHD  H12   H  HCH1  0   0.205   2.6067  -16.7000  -25.8277
 CHD  HO12  H  HOH1  0   0.445   3.1972  -14.5569  -25.2864
 CHD  H14   H  HCH1  0   0.217   5.1256  -15.6798  -23.3368
 CHD  H151  H  HCH2  0   0.225   4.3927  -17.8730  -21.3656
 CHD  H152  H  HCH2  0   0.228   5.2523  -16.3868  -21.0322
 CHD  H161  H  HCH2  0   0.224   2.4049  -16.7279  -20.9777
 CHD  H162  H  HCH2  0   0.237   3.2304  -15.1904  -20.9059
 CHD  H17   H  HCH1  0   0.210   2.9874  -14.7606  -23.1777
 CHD  H181  H  HCH3  0   0.239   2.4739  -18.3938  -22.6388
 CHD  H182  H  HCH3  0   0.233   1.8166  -18.2122  -24.2549
 CHD  H183  H  HCH3  0   0.237   3.3737  -18.9795  -24.0249
 CHD  H191  H  HCH3  0   0.231   6.2289  -20.0684  -24.9582
 CHD  H192  H  HCH3  0   0.229   5.7420  -19.8734  -26.6322
 CHD  H193  H  HCH3  0   0.227   7.3809  -20.3660  -26.2535
 CHD  H20   H  HCH1  0   0.216   0.6990  -16.7099  -22.7447
 CHD  H211  H  HCH3  0   0.245  -0.4967  -15.2846  -24.4607
 CHD  H212  H  HCH3  0   0.210   1.0007  -14.4215  -24.7594
 CHD  H213  H  HCH3  0   0.240   0.8556  -16.1396  -25.1480
 CHD  H221  H  HCH2  0   0.247   0.9626  -14.9221  -21.0133
 CHD  H222  H  HCH2  0   0.221   0.8662  -13.7066  -22.2698
 CHD  H231  H  HCH2  0   0.277  -1.4787  -14.4757  -22.7999
 CHD  H232  H  HCH2  0   0.276  -1.3160  -15.7689  -21.6466
 CHD  H26   H  HOH1  0   0.478  -3.1557  -13.2982  -20.0227

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
 CHD  C1   C2    single  1.522  0.020  1.522
 CHD  C1   C10   single  1.540  0.020  1.540
 CHD  C1   H11   single  0.970  0.020  1.090
 CHD  C1   H12A  single  0.970  0.020  1.090
 CHD  C2   C3    single  1.516  0.020  1.516
 CHD  C2   H21   single  0.970  0.020  1.090
 CHD  C2   H22   single  0.970  0.020  1.090
 CHD  C3   O3    single  1.416  0.020  1.416
 CHD  C3   C4    single  1.521  0.020  1.521
 CHD  C3   H3    single  0.970  0.020  1.090
 CHD  O3   HO3   single  0.850  0.020  0.980
 CHD  C4   C5    single  1.534  0.020  1.534
 CHD  C4   H41   single  0.970  0.020  1.090
 CHD  C4   H42   single  0.970  0.020  1.090
 CHD  C5   C6    single  1.530  0.020  1.530
 CHD  C5   C10   single  1.548  0.020  1.548
 CHD  C5   H5    single  0.970  0.020  1.090
 CHD  C6   C7    single  1.523  0.020  1.523
 CHD  C6   H61   single  0.970  0.020  1.090
 CHD  C6   H62   single  0.970  0.020  1.090
 CHD  C7   O7    single  1.418  0.020  1.418
 CHD  C7   C8    single  1.534  0.020  1.534
 CHD  C7   H7    single  0.970  0.020  1.090
 CHD  O7   HO7   single  0.850  0.020  0.980
 CHD  C8   C9    single  1.540  0.020  1.540
 CHD  C8   C14   single  1.522  0.020  1.522
 CHD  C8   H8    single  0.970  0.020  1.090
 CHD  C9   C10   single  1.550  0.020  1.550
 CHD  C9   C11   single  1.532  0.020  1.532
 CHD  C9   H9    single  0.970  0.020  1.090
 CHD  C10  C19   single  1.535  0.020  1.535
 CHD  C11  C12   single  1.527  0.020  1.527
 CHD  C11  H111  single  0.970  0.020  1.090
 CHD  C11  H112  single  0.970  0.020  1.090
 CHD  C12  O12   single  1.415  0.020  1.415
 CHD  C12  C13   single  1.540  0.020  1.540
 CHD  C12  H12   single  0.970  0.020  1.090
 CHD  O12  HO12  single  0.850  0.020  0.980
 CHD  C13  C14   single  1.540  0.020  1.540
 CHD  C13  C17   single  1.555  0.020  1.555
 CHD  C13  C18   single  1.534  0.020  1.534
 CHD  C14  C15   single  1.526  0.020  1.526
 CHD  C14  H14   single  0.970  0.020  1.090
 CHD  C15  C16   single  1.541  0.020  1.541
 CHD  C15  H151  single  0.970  0.020  1.090
 CHD  C15  H152  single  0.970  0.020  1.090
 CHD  C16  C17   single  1.551  0.020  1.551
 CHD  C16  H161  single  0.970  0.020  1.090
 CHD  C16  H162  single  0.970  0.020  1.090
 CHD  C17  C20   single  1.536  0.020  1.536
 CHD  C17  H17   single  0.970  0.020  1.090
 CHD  C18  H181  single  0.970  0.020  1.090
 CHD  C18  H182  single  0.970  0.020  1.090
 CHD  C18  H183  single  0.970  0.020  1.090
 CHD  C19  H191  single  0.970  0.020  1.090
 CHD  C19  H192  single  0.970  0.020  1.090
 CHD  C19  H193  single  0.970  0.020  1.090
 CHD  C20  C21   single  1.527  0.020  1.527
 CHD  C20  C22   single  1.535  0.020  1.535
 CHD  C20  H20   single  0.970  0.020  1.090
 CHD  C21  H211  single  0.970  0.020  1.090
 CHD  C21  H212  single  0.970  0.020  1.090
 CHD  C21  H213  single  0.970  0.020  1.090
 CHD  C22  C23   single  1.521  0.020  1.521
 CHD  C22  H221  single  0.970  0.020  1.090
 CHD  C22  H222  single  0.970  0.020  1.090
 CHD  C23  C24   single  1.504  0.020  1.504
 CHD  C23  H231  single  0.970  0.020  1.090
 CHD  C23  H232  single  0.970  0.020  1.090
 CHD  O25  C24   double  1.206  0.020  1.206
 CHD  C24  O26   single  1.331  0.020  1.331
 CHD  O26  H26   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
 CHD  H12A  C1   H11   105.14  3.000
 CHD  H12A  C1   C10   107.64  3.000
 CHD  H11   C1   C10   110.62  3.000
 CHD  H12A  C1   C2    108.01  3.000
 CHD  H11   C1   C2    109.96  3.000
 CHD  C10   C1   C2    114.94  3.000
 CHD  H22   C2   H21   106.72  3.000
 CHD  H22   C2   C3    109.65  3.000
 CHD  H21   C2   C3    110.31  3.000
 CHD  H22   C2   C1    110.97  3.000
 CHD  H21   C2   C1    109.55  3.000
 CHD  C3    C2   C1    109.60  3.000
 CHD  H3    C3   C4    108.52  3.000
 CHD  H3    C3   O3    110.00  3.000
 CHD  C4    C3   O3    112.10  3.000
 CHD  H3    C3   C2    107.76  3.000
 CHD  C4    C3   C2    109.71  3.000
 CHD  O3    C3   C2    108.66  3.000
 CHD  HO3   O3   C3    107.92  3.000
 CHD  H42   C4   H41   106.59  3.000
 CHD  H42   C4   C5    111.11  3.000
 CHD  H41   C4   C5    108.22  3.000
 CHD  H42   C4   C3    108.63  3.000
 CHD  H41   C4   C3    109.82  3.000
 CHD  C5    C4   C3    112.30  3.000
 CHD  H5    C5   C10   106.51  3.000
 CHD  H5    C5   C6    106.70  3.000
 CHD  C10   C5   C6    111.50  3.000
 CHD  H5    C5   C4    106.34  3.000
 CHD  C10   C5   C4    112.99  3.000
 CHD  C6    C5   C4    112.27  3.000
 CHD  H62   C6   H61   105.76  3.000
 CHD  H62   C6   C7    109.55  3.000
 CHD  H61   C6   C7    107.15  3.000
 CHD  H62   C6   C5    110.10  3.000
 CHD  H61   C6   C5    109.08  3.000
 CHD  C7    C6   C5    114.78  3.000
 CHD  H7    C7   C8    107.34  3.000
 CHD  H7    C7   O7    109.03  3.000
 CHD  C8    C7   O7    113.29  3.000
 CHD  H7    C7   C6    107.46  3.000
 CHD  C8    C7   C6    110.75  3.000
 CHD  O7    C7   C6    108.78  3.000
 CHD  HO7   O7   C7    108.51  3.000
 CHD  H8    C8   C14   108.32  3.000
 CHD  H8    C8   C9    109.12  3.000
 CHD  C14   C8   C9    109.17  3.000
 CHD  H8    C8   C7    104.79  3.000
 CHD  C14   C8   C7    112.13  3.000
 CHD  C9    C8   C7    113.10  3.000
 CHD  H9    C9   C11   106.79  3.000
 CHD  H9    C9   C10   107.56  3.000
 CHD  C11   C9   C10   112.89  3.000
 CHD  H9    C9   C8    106.83  3.000
 CHD  C11   C9   C8    110.14  3.000
 CHD  C10   C9   C8    112.25  3.000
 CHD  C19   C10  C9    111.30  3.000
 CHD  C19   C10  C5    109.61  3.000
 CHD  C9    C10  C5    109.03  3.000
 CHD  C19   C10  C1    106.33  3.000
 CHD  C9    C10  C1    112.28  3.000
 CHD  C5    C10  C1    108.20  3.000
 CHD  H112  C11  H111  105.70  3.000
 CHD  H112  C11  C12   108.03  3.000
 CHD  H111  C11  C12   107.28  3.000
 CHD  H112  C11  C9    110.12  3.000
 CHD  H111  C11  C9    110.28  3.000
 CHD  C12   C11  C9    114.98  3.000
 CHD  H12   C12  C13   109.02  3.000
 CHD  H12   C12  O12   109.77  3.000
 CHD  C13   C12  O12   113.26  3.000
 CHD  H12   C12  C11   106.39  3.000
 CHD  C13   C12  C11   110.71  3.000
 CHD  O12   C12  C11   107.46  3.000
 CHD  HO12  O12  C12   108.44  3.000
 CHD  C18   C13  C17   109.10  3.000
 CHD  C18   C13  C14   112.96  3.000
 CHD  C17   C13  C14    99.92  3.000
 CHD  C18   C13  C12   108.52  3.000
 CHD  C17   C13  C12   117.97  3.000
 CHD  C14   C13  C12   108.28  3.000
 CHD  H14   C14  C15   107.32  3.000
 CHD  H14   C14  C13   105.08  3.000
 CHD  C15   C14  C13   103.51  3.000
 CHD  H14   C14  C8    107.13  3.000
 CHD  C15   C14  C8    118.21  3.000
 CHD  C13   C14  C8    114.68  3.000
 CHD  H152  C15  H151  106.30  3.000
 CHD  H152  C15  C16   111.95  3.000
 CHD  H151  C15  C16   111.06  3.000
 CHD  H152  C15  C14   112.99  3.000
 CHD  H151  C15  C14   110.77  3.000
 CHD  C16   C15  C14   103.88  3.000
 CHD  H162  C16  H161  106.22  3.000
 CHD  H162  C16  C17   110.99  3.000
 CHD  H161  C16  C17   110.42  3.000
 CHD  H162  C16  C15   111.47  3.000
 CHD  H161  C16  C15   110.76  3.000
 CHD  C17   C16  C15   107.02  3.000
 CHD  H17   C17  C20   107.20  3.000
 CHD  H17   C17  C16   106.94  3.000
 CHD  C20   C17  C16   112.67  3.000
 CHD  H17   C17  C13   107.76  3.000
 CHD  C20   C17  C13   118.99  3.000
 CHD  C16   C17  C13   102.64  3.000
 CHD  H183  C18  H182  106.72  3.000
 CHD  H183  C18  H181  107.08  3.000
 CHD  H182  C18  H181  106.94  3.000
 CHD  H183  C18  C13   113.23  3.000
 CHD  H182  C18  C13   110.30  3.000
 CHD  H181  C18  C13   112.22  3.000
 CHD  H193  C19  H192  106.78  3.000
 CHD  H193  C19  H191  107.46  3.000
 CHD  H192  C19  H191  107.11  3.000
 CHD  H193  C19  C10   110.12  3.000
 CHD  H192  C19  C10   111.34  3.000
 CHD  H191  C19  C10   113.70  3.000
 CHD  H20   C20  C22   107.50  3.000
 CHD  H20   C20  C21   108.41  3.000
 CHD  C22   C20  C21   110.40  3.000
 CHD  H20   C20  C17   108.03  3.000
 CHD  C22   C20  C17   109.87  3.000
 CHD  C21   C20  C17   112.48  3.000
 CHD  H213  C21  H212  108.17  3.000
 CHD  H213  C21  H211  106.15  3.000
 CHD  H212  C21  H211  106.83  3.000
 CHD  H213  C21  C20   112.22  3.000
 CHD  H212  C21  C20   111.02  3.000
 CHD  H211  C21  C20   112.15  3.000
 CHD  H222  C22  H221  106.46  3.000
 CHD  H222  C22  C23   110.12  3.000
 CHD  H221  C22  C23   108.04  3.000
 CHD  H222  C22  C20   109.09  3.000
 CHD  H221  C22  C20   109.49  3.000
 CHD  C23   C22  C20   113.40  3.000
 CHD  H232  C23  H231  105.34  3.000
 CHD  H232  C23  C24   107.76  3.000
 CHD  H231  C23  C24   107.52  3.000
 CHD  H232  C23  C22   110.15  3.000
 CHD  H231  C23  C22   112.10  3.000
 CHD  C24   C23  C22   113.54  3.000
 CHD  O26   C24  O25   122.75  3.000
 CHD  O26   C24  C23   111.72  3.000
 CHD  O25   C24  C23   125.53  3.000
 CHD  H26   O26  C24   109.86  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
 CHD  CONST_01  H26  O26  C24  C23  180.00   0.0  0
 CHD  Var_01    C10  C1   C2   C3    58.11  30.0  1
 CHD  Var_02    C17  C16  C15  C14    7.75  30.0  1
 CHD  Var_03    C24  C23  C22  C20  175.24  30.0  3
 CHD  Var_04    O25  C24  C23  C22   -1.68  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
 CHD  chir_01  C3   C2   O3   C4   negativ
 CHD  chir_02  C5   C4   C6   C10  negativ
 CHD  chir_03  C7   O7   C6   C8   positiv
 CHD  chir_04  C8   C7   C9   C14  positiv
 CHD  chir_05  C9   C11  C10  C8   positiv
 CHD  chir_06  C10  C5   C9   C1   negativ
 CHD  chir_07  C12  O12  C11  C13  negativ
 CHD  chir_08  C13  C17  C14  C12  positiv
 CHD  chir_09  C14  C15  C13  C8   positiv
 CHD  chir_10  C17  C20  C16  C13  negativ
 CHD  chir_11  C20  C17  C21  C22  positiv

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
 CHD  plan-1  C23  0.020
 CHD  plan-1  O25  0.020
 CHD  plan-1  C24  0.020
 CHD  plan-1  O26  0.020
 CHD  plan-1  H26  0.020

