# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 11:51:33 2021
#   Inital geometry file: a 162 line input string
#   Ligand name: (8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(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
 XCA  XCA  '(8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid'  ligand  72  30  .  2022-11-18  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_XCA
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
 XCA  O3   O  O     0  -0.448  -14.6936  18.3125  15.8800
 XCA  C27  C  C     0   0.539  -13.9880  19.1756  15.4160
 XCA  O2   O  OH1   0  -0.590  -12.8250  19.5207  15.9610
 XCA  C25  C  CH1   0  -0.357  -14.3139  19.9899  14.1874
 XCA  C26  C  CH3   0  -0.656  -14.5597  21.4517  14.5678
 XCA  C24  C  CH2   0  -0.412  -13.2236  19.8708  13.1189
 XCA  C23  C  CH2   0  -0.452  -12.9558  18.4407  12.6667
 XCA  C22  C  CH2   0  -0.410  -11.9502  18.3424  11.5219
 XCA  C20  C  CH1   0  -0.244  -10.5661  18.9616  11.7764
 XCA  C21  C  CH3   0  -0.673   -9.9598  18.4154  13.0658
 XCA  C17  C  CR15  0  -0.160   -9.6815  18.7276  10.5443
 XCA  C16  C  CH2   0  -0.449  -10.2986  19.3329   9.2544
 XCA  C15  C  CH2   0  -0.441   -9.1252  19.7329   8.3380
 XCA  C14  C  CR15  0  -0.181   -7.9106  19.1325   9.0338
 XCA  C8   C  CH1   0  -0.238   -6.5282  19.6129   8.6208
 XCA  C7   C  CH2   0  -0.448   -6.3082  19.3994   7.1250
 XCA  C6   C  C1    0  -0.348   -4.8703  19.3901   6.7275
 XCA  C13  C  CR5   0  -0.052   -8.2331  19.2765  10.5315
 XCA  C18  C  CH3   0  -0.688   -8.2178  20.7394  10.9889
 XCA  C12  C  CH2   0  -0.411   -7.1836  18.4618  11.2862
 XCA  C11  C  CH2   0  -0.445   -5.7638  18.9105  10.9353
 XCA  C9   C  CH1   0  -0.182   -5.4584  18.8657   9.4342
 XCA  C10  C  CT    0  -0.163   -4.0307  19.3484   9.0852
 XCA  C1   C  CH2   0  -0.430   -2.9905  18.3902   9.6889
 XCA  C19  C  CH3   0  -0.670   -3.7642  20.7710   9.6047
 XCA  C5   C  C     0   0.233   -3.8389  19.3428   7.5795
 XCA  C4   C  C1    0  -0.403   -2.4692  19.2984   7.0815
 XCA  C3   C  C     0   0.353   -1.4150  19.0545   7.8717
 XCA  O1   O  OH1   0  -0.635   -0.1647  19.0783   7.3552
 XCA  C2   C  CH2   0  -0.574   -1.5579  18.7645   9.3297
 XCA  H1   H  HOH1  0   0.479  -12.6551  18.9812  16.7476
 XCA  H2   H  HCH1  0   0.258  -15.2425  19.5743  13.7878
 XCA  H3   H  HCH3  0   0.241  -15.3285  21.5497  15.3351
 XCA  H4   H  HCH3  0   0.232  -13.6505  21.9299  14.9321
 XCA  H5   H  HCH3  0   0.242  -14.8981  22.0044  13.6912
 XCA  H6   H  HCH2  0   0.229  -12.3039  20.3349  13.4839
 XCA  H7   H  HCH2  0   0.232  -13.5413  20.4664  12.2572
 XCA  H8   H  HCH2  0   0.229  -13.8962  17.9890  12.3357
 XCA  H9   H  HCH2  0   0.220  -12.6198  17.8320  13.5116
 XCA  H10  H  HCH2  0   0.229  -12.3974  18.8100  10.6403
 XCA  H11  H  HCH2  0   0.213  -11.8156  17.2852  11.2656
 XCA  H12  H  HCH1  0   0.210  -10.6956  20.0449  11.8946
 XCA  H13  H  HCH3  0   0.229  -10.6344  18.5461  13.9134
 XCA  H14  H  HCH3  0   0.210   -9.7448  17.3473  12.9804
 XCA  H15  H  HCH3  0   0.232   -9.0324  18.9204  13.3287
 XCA  H16  H  HCR5  0   0.202   -9.6001  17.6392  10.4082
 XCA  H17  H  HCH2  0   0.218  -10.9164  20.2012   9.4992
 XCA  H18  H  HCH2  0   0.230  -10.9617  18.6188   8.7639
 XCA  H19  H  HCH2  0   0.215   -9.0303  20.8203   8.2688
 XCA  H20  H  HCH2  0   0.229   -9.2529  19.3661   7.3182
 XCA  H21  H  HCR5  0   0.204   -7.9291  18.0494   8.8298
 XCA  H22  H  HCH1  0   0.214   -6.4479  20.6867   8.8274
 XCA  H23  H  HCH2  0   0.234   -6.8443  20.1656   6.5553
 XCA  H24  H  HCH2  0   0.220   -6.7647  18.4470   6.8204
 XCA  H25  H  H     0   0.218   -4.6632  19.3869   5.6602
 XCA  H26  H  HCH3  0   0.229   -8.3493  20.8130  12.0708
 XCA  H27  H  HCH3  0   0.231   -7.2793  21.2382  10.7476
 XCA  H28  H  HCH3  0   0.231   -9.0163  21.3251  10.5300
 XCA  H29  H  HCH2  0   0.225   -7.3111  18.5303  12.3678
 XCA  H30  H  HCH2  0   0.207   -7.3071  17.4033  11.0275
 XCA  H31  H  HCH2  0   0.232   -5.0614  18.2733  11.4770
 XCA  H32  H  HCH2  0   0.220   -5.6033  19.9221  11.3172
 XCA  H33  H  HCH1  0   0.203   -5.5181  17.8102   9.1252
 XCA  H34  H  HCH2  0   0.230   -3.1943  17.3752   9.3334
 XCA  H35  H  HCH2  0   0.241   -3.0831  18.3679  10.7759
 XCA  H36  H  HCH3  0   0.226   -3.6762  20.7918  10.6926
 XCA  H37  H  HCH3  0   0.236   -2.8363  21.1749   9.1983
 XCA  H38  H  HCH3  0   0.234   -4.5607  21.4593   9.3209
 XCA  H39  H  H     0   0.230   -2.3118  19.4697   6.0207
 XCA  H40  H  HOH1  0   0.471    0.4763  18.8231   8.0269
 XCA  H41  H  HCH2  0   0.263   -0.8861  17.9457   9.6098
 XCA  H42  H  HCH2  0   0.260   -1.2234  19.6319   9.9106

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
 XCA  C6   C7   single  1.492  0.020  1.492
 XCA  C6   C5   double  1.339  0.020  1.339
 XCA  C4   C5   single  1.458  0.020  1.458
 XCA  C4   C3   double  1.340  0.020  1.340
 XCA  C7   C8   single  1.527  0.020  1.527
 XCA  O1   C3   single  1.353  0.020  1.353
 XCA  C5   C10  single  1.518  0.020  1.518
 XCA  C3   C2   single  1.493  0.020  1.493
 XCA  C15  C14  single  1.523  0.020  1.523
 XCA  C15  C16  single  1.542  0.020  1.542
 XCA  C8   C14  single  1.521  0.020  1.521
 XCA  C8   C9   single  1.538  0.020  1.538
 XCA  C2   C1   single  1.524  0.020  1.524
 XCA  C14  C13  single  1.539  0.020  1.539
 XCA  C10  C9   single  1.547  0.020  1.547
 XCA  C10  C1   single  1.538  0.020  1.538
 XCA  C10  C19  single  1.538  0.020  1.538
 XCA  C16  C17  single  1.553  0.020  1.553
 XCA  C9   C11  single  1.533  0.020  1.533
 XCA  C13  C17  single  1.549  0.020  1.549
 XCA  C13  C18  single  1.533  0.020  1.533
 XCA  C13  C12  single  1.528  0.020  1.528
 XCA  C17  C20  single  1.535  0.020  1.535
 XCA  C11  C12  single  1.530  0.020  1.530
 XCA  C22  C20  single  1.538  0.020  1.538
 XCA  C22  C23  single  1.527  0.020  1.527
 XCA  C20  C21  single  1.526  0.020  1.526
 XCA  C23  C24  single  1.524  0.020  1.524
 XCA  C24  C25  single  1.531  0.020  1.531
 XCA  C25  C26  single  1.530  0.020  1.530
 XCA  C25  C27  single  1.510  0.020  1.510
 XCA  C27  O3   double  1.207  0.020  1.207
 XCA  C27  O2   single  1.330  0.020  1.330
 XCA  O2   H1   single  0.850  0.020  0.980
 XCA  C25  H2   single  0.970  0.020  1.090
 XCA  C26  H3   single  0.970  0.020  1.090
 XCA  C26  H4   single  0.970  0.020  1.090
 XCA  C26  H5   single  0.970  0.020  1.090
 XCA  C24  H6   single  0.970  0.020  1.090
 XCA  C24  H7   single  0.970  0.020  1.090
 XCA  C23  H8   single  0.970  0.020  1.090
 XCA  C23  H9   single  0.970  0.020  1.090
 XCA  C22  H10  single  0.970  0.020  1.090
 XCA  C22  H11  single  0.970  0.020  1.090
 XCA  C20  H12  single  0.970  0.020  1.090
 XCA  C21  H13  single  0.970  0.020  1.090
 XCA  C21  H14  single  0.970  0.020  1.090
 XCA  C21  H15  single  0.970  0.020  1.090
 XCA  C17  H16  single  0.970  0.020  1.090
 XCA  C16  H17  single  0.970  0.020  1.090
 XCA  C16  H18  single  0.970  0.020  1.090
 XCA  C15  H19  single  0.970  0.020  1.090
 XCA  C15  H20  single  0.970  0.020  1.090
 XCA  C14  H21  single  0.970  0.020  1.090
 XCA  C8   H22  single  0.970  0.020  1.090
 XCA  C7   H23  single  0.970  0.020  1.090
 XCA  C7   H24  single  0.970  0.020  1.090
 XCA  C6   H25  single  0.930  0.020  1.080
 XCA  C18  H26  single  0.970  0.020  1.090
 XCA  C18  H27  single  0.970  0.020  1.090
 XCA  C18  H28  single  0.970  0.020  1.090
 XCA  C12  H29  single  0.970  0.020  1.090
 XCA  C12  H30  single  0.970  0.020  1.090
 XCA  C11  H31  single  0.970  0.020  1.090
 XCA  C11  H32  single  0.970  0.020  1.090
 XCA  C9   H33  single  0.970  0.020  1.090
 XCA  C1   H34  single  0.970  0.020  1.090
 XCA  C1   H35  single  0.970  0.020  1.090
 XCA  C19  H36  single  0.970  0.020  1.090
 XCA  C19  H37  single  0.970  0.020  1.090
 XCA  C19  H38  single  0.970  0.020  1.090
 XCA  C4   H39  single  0.930  0.020  1.080
 XCA  O1   H40  single  0.850  0.020  0.980
 XCA  C2   H41  single  0.970  0.020  1.090
 XCA  C2   H42  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
 XCA  C25  C27  O2   112.48  3.000
 XCA  O2   C27  O3   122.61  3.000
 XCA  C25  C27  O3   124.90  3.000
 XCA  H1   O2   C27  109.97  3.000
 XCA  H2   C25  C24  108.68  3.000
 XCA  H2   C25  C26  108.52  3.000
 XCA  C24  C25  C26  111.23  3.000
 XCA  H2   C25  C27  106.01  3.000
 XCA  C26  C25  C27  110.35  3.000
 XCA  C24  C25  C27  111.86  3.000
 XCA  H5   C26  H4   107.78  3.000
 XCA  H5   C26  H3   107.54  3.000
 XCA  H4   C26  H3   108.27  3.000
 XCA  H5   C26  C25  109.53  3.000
 XCA  H4   C26  C25  111.60  3.000
 XCA  H3   C26  C25  111.96  3.000
 XCA  H7   C24  H6   106.02  3.000
 XCA  H7   C24  C23  109.15  3.000
 XCA  H6   C24  C23  110.48  3.000
 XCA  H7   C24  C25  107.48  3.000
 XCA  H6   C24  C25  109.46  3.000
 XCA  C23  C24  C25  113.91  3.000
 XCA  H9   C23  H8   105.54  3.000
 XCA  H9   C23  C22  109.93  3.000
 XCA  H8   C23  C22  108.22  3.000
 XCA  H9   C23  C24  110.30  3.000
 XCA  H8   C23  C24  109.03  3.000
 XCA  C22  C23  C24  113.50  3.000
 XCA  H11  C22  H10  105.91  3.000
 XCA  H11  C22  C20  108.46  3.000
 XCA  H10  C22  C20  109.23  3.000
 XCA  H11  C22  C23  108.56  3.000
 XCA  H10  C22  C23  107.91  3.000
 XCA  C20  C22  C23  116.29  3.000
 XCA  H12  C20  C17  107.76  3.000
 XCA  H12  C20  C21  108.01  3.000
 XCA  C17  C20  C21  113.25  3.000
 XCA  H12  C20  C22  108.01  3.000
 XCA  C21  C20  C22  110.70  3.000
 XCA  C17  C20  C22  108.94  3.000
 XCA  H15  C21  H14  107.74  3.000
 XCA  H15  C21  H13  106.48  3.000
 XCA  H14  C21  H13  107.42  3.000
 XCA  H15  C21  C20  112.13  3.000
 XCA  H14  C21  C20  111.22  3.000
 XCA  H13  C21  C20  111.59  3.000
 XCA  H16  C17  C13  106.29  3.000
 XCA  H16  C17  C16  108.20  3.000
 XCA  C13  C17  C16  103.10  3.000
 XCA  H16  C17  C20  107.03  3.000
 XCA  C13  C17  C20  119.45  3.000
 XCA  C16  C17  C20  112.23  3.000
 XCA  H18  C16  H17  106.08  3.000
 XCA  H18  C16  C15  111.42  3.000
 XCA  H17  C16  C15  110.92  3.000
 XCA  H18  C16  C17  111.10  3.000
 XCA  H17  C16  C17  110.38  3.000
 XCA  C15  C16  C17  107.01  3.000
 XCA  H20  C15  H19  106.57  3.000
 XCA  H20  C15  C14  112.82  3.000
 XCA  H19  C15  C14  110.58  3.000
 XCA  H20  C15  C16  112.29  3.000
 XCA  H19  C15  C16  111.20  3.000
 XCA  C14  C15  C16  103.48  3.000
 XCA  H21  C14  C13  105.58  3.000
 XCA  H21  C14  C8   105.98  3.000
 XCA  C13  C14  C8   115.17  3.000
 XCA  H21  C14  C15  106.82  3.000
 XCA  C13  C14  C15  103.93  3.000
 XCA  C8   C14  C15  118.44  3.000
 XCA  H22  C8   C9   108.99  3.000
 XCA  H22  C8   C7   108.12  3.000
 XCA  C9   C8   C7   110.49  3.000
 XCA  H22  C8   C14  108.95  3.000
 XCA  C9   C8   C14  109.59  3.000
 XCA  C7   C8   C14  110.66  3.000
 XCA  H24  C7   H23  104.99  3.000
 XCA  H24  C7   C6   108.73  3.000
 XCA  H23  C7   C6   109.73  3.000
 XCA  H24  C7   C8   109.44  3.000
 XCA  H23  C7   C8   109.96  3.000
 XCA  C6   C7   C8   113.62  3.000
 XCA  H25  C6   C5   118.55  3.000
 XCA  H25  C6   C7   116.43  3.000
 XCA  C5   C6   C7   124.98  3.000
 XCA  C12  C13  C18  110.77  3.000
 XCA  C12  C13  C14  106.67  3.000
 XCA  C18  C13  C14  112.19  3.000
 XCA  C12  C13  C17  116.69  3.000
 XCA  C18  C13  C17  110.19  3.000
 XCA  C14  C13  C17   99.84  3.000
 XCA  H28  C18  H27  106.93  3.000
 XCA  H28  C18  H26  106.99  3.000
 XCA  H27  C18  H26  106.98  3.000
 XCA  H28  C18  C13  112.30  3.000
 XCA  H27  C18  C13  112.29  3.000
 XCA  H26  C18  C13  111.02  3.000
 XCA  H30  C12  H29  106.33  3.000
 XCA  H30  C12  C11  109.48  3.000
 XCA  H29  C12  C11  108.51  3.000
 XCA  H30  C12  C13  108.71  3.000
 XCA  H29  C12  C13  112.08  3.000
 XCA  C11  C12  C13  111.58  3.000
 XCA  H32  C11  H31  105.79  3.000
 XCA  H32  C11  C9   109.87  3.000
 XCA  H31  C11  C9   109.92  3.000
 XCA  H32  C11  C12  109.12  3.000
 XCA  H31  C11  C12  108.18  3.000
 XCA  C9   C11  C12  113.65  3.000
 XCA  H33  C9   C10  106.61  3.000
 XCA  H33  C9   C11  106.97  3.000
 XCA  C10  C9   C11  113.31  3.000
 XCA  H33  C9   C8   106.24  3.000
 XCA  C11  C9   C8   111.43  3.000
 XCA  C10  C9   C8   111.78  3.000
 XCA  C5   C10  C19  108.46  3.000
 XCA  C19  C10  C1   109.06  3.000
 XCA  C5   C10  C1   107.56  3.000
 XCA  C19  C10  C9   111.86  3.000
 XCA  C1   C10  C9   109.95  3.000
 XCA  C5   C10  C9   109.83  3.000
 XCA  H35  C1   H34  106.79  3.000
 XCA  H35  C1   C2   108.64  3.000
 XCA  H34  C1   C2   109.04  3.000
 XCA  H35  C1   C10  110.27  3.000
 XCA  H34  C1   C10  108.93  3.000
 XCA  C2   C1   C10  112.97  3.000
 XCA  H38  C19  H37  106.90  3.000
 XCA  H38  C19  H36  107.83  3.000
 XCA  H37  C19  H36  107.20  3.000
 XCA  H38  C19  C10  111.68  3.000
 XCA  H37  C19  C10  111.36  3.000
 XCA  H36  C19  C10  111.61  3.000
 XCA  C4   C5   C10  117.24  3.000
 XCA  C10  C5   C6   122.27  3.000
 XCA  C4   C5   C6   120.49  3.000
 XCA  H39  C4   C3   119.39  3.000
 XCA  H39  C4   C5   117.71  3.000
 XCA  C3   C4   C5   122.90  3.000
 XCA  C2   C3   O1   117.68  3.000
 XCA  C2   C3   C4   122.40  3.000
 XCA  O1   C3   C4   119.92  3.000
 XCA  H40  O1   C3   110.13  3.000
 XCA  H42  C2   H41  105.59  3.000
 XCA  H42  C2   C3   109.55  3.000
 XCA  H41  C2   C3   109.64  3.000
 XCA  H42  C2   C1   110.87  3.000
 XCA  H41  C2   C1   109.43  3.000
 XCA  C3   C2   C1   111.58  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
 XCA  CONST_01  H1   O2   C27  O3      0.00   0.0  0
 XCA  Var_01    C4   C5   C6   C7    178.18   0.0  0
 XCA  Var_02    C14  C15  C16  C17     9.08  30.0  1
 XCA  Var_03    C5   C6   C7   C8     10.85  30.0  1
 XCA  Var_04    C3   C4   C5   C6   -169.95  30.0  1
 XCA  Var_05    C9   C11  C12  C13   -55.79  30.0  1
 XCA  Var_06    C3   C2   C1   C10   -47.07  30.0  1
 XCA  Var_07    C4   C3   C2   C1     16.42  30.0  1
 XCA  Var_08    C2   C3   C4   C5      1.93  30.0  1
 XCA  Var_09    H25  C6   C5   C10   179.76   0.0  0
 XCA  Var_10    C22  C23  C24  C25   175.28  30.0  1
 XCA  Var_11    C20  C22  C23  C24    57.19  30.0  1

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
 XCA  chir_01  C25  C24  C26  C27  positiv
 XCA  chir_02  C20  C17  C22  C21  negativ
 XCA  chir_03  C17  C16  C13  C20  negativ
 XCA  chir_04  C14  C15  C8   C13  negativ
 XCA  chir_05  C8   C9   C14  C7   positiv
 XCA  chir_06  C13  C12  C17  C14  positiv
 XCA  chir_07  C9   C8   C10  C11  negativ
 XCA  chir_08  C10  C9   C1   C5   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
 XCA  plan-1  O3   0.020
 XCA  plan-1  C27  0.020
 XCA  plan-1  O2   0.020
 XCA  plan-1  C25  0.020
 XCA  plan-1  H1   0.020
 XCA  plan-2  C7   0.020
 XCA  plan-2  C6   0.020
 XCA  plan-2  C10  0.020
 XCA  plan-2  C5   0.020
 XCA  plan-2  C4   0.020
 XCA  plan-2  H25  0.020

