# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 10:58:45 2021
#   Inital geometry file: a 146 line input string
#   Ligand name: (3alpha,5alpha,8alpha,12alpha,14beta,17alpha)-3,12-dihydroxycholan-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]3CC[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
 DXC  DXC  '(3alpha,5alpha,8alpha,12alpha,14beta,17alpha)-3,12-dihydroxycholan-24-oic acid'  ligand  68  28  .  2021-08-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DXC
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
 DXC  C1    C  CH1   0   0.085  4.7622   -3.3865  84.9458
 DXC  C2    C  CH2   0  -0.454  3.7351   -4.0844  84.0742
 DXC  C3    C  CH1   0  -0.212  2.4058   -4.3150  84.8031
 DXC  C4    C  CT    0  -0.057  2.5753   -5.0748  86.1415
 DXC  C5    C  CH2   0  -0.431  3.6596   -4.3537  86.9616
 DXC  C6    C  CH2   0  -0.474  4.9824   -4.1741  86.2287
 DXC  C7    C  CH2   0  -0.431  1.4032   -5.0037  83.8767
 DXC  C8    C  CH2   0  -0.424  1.7553   -6.4640  83.6228
 DXC  C9    C  CH1   0  -0.223  1.9335   -7.2430  84.9230
 DXC  C10   C  CH1   0  -0.186  2.9535   -6.5496  85.8479
 DXC  C11   C  CH1   0  -0.176  2.3976   -8.6676  84.6631
 DXC  C12   C  CT    0  -0.081  2.5766   -9.5175  85.9350
 DXC  C13   C  CH1   0   0.098  3.6084   -8.8313  86.8380
 DXC  C14   C  CH2   0  -0.491  3.1993   -7.3794  87.1115
 DXC  C15   C  CH2   0  -0.445  1.5553   -9.5501  83.7462
 DXC  C16   C  CH2   0  -0.451  1.9918  -10.9873  84.1024
 DXC  C17   C  CH1   0  -0.187  2.9641  -10.8792  85.3030
 DXC  C18   C  CH3   0  -0.671  1.2757   -4.9822  86.9498
 DXC  C19   C  CH1   0  -0.233  2.9441  -12.1309  86.1905
 DXC  O1    O  OH1   0  -0.673  4.8802   -8.8965  86.2220
 DXC  O2    O  OH1   0  -0.680  5.9477   -3.2332  84.1881
 DXC  C20   C  CH3   0  -0.696  1.2682   -9.6723  86.7196
 DXC  C21   C  CH2   0  -0.447  3.1888  -13.4145  85.3819
 DXC  C22   C  CH2   0  -0.559  4.5885  -13.5058  84.7626
 DXC  C23   C  C     0   0.536  4.7499  -14.7235  83.8981
 DXC  O3    O  O     0  -0.449  4.9729  -14.7088  82.7117
 DXC  O4    O  OH1   0  -0.594  4.6102  -15.8526  84.5881
 DXC  C24   C  CH3   0  -0.681  3.9120  -12.0630  87.3713
 DXC  H1    H  HCH1  0   0.180  4.3626   -2.3983  85.2257
 DXC  H22   H  HCH2  0   0.230  3.5404   -3.4852  83.1791
 DXC  H21   H  HCH2  0   0.219  4.1584   -5.0304  83.7236
 DXC  H3    H  HCH1  0   0.212  2.0033   -3.3228  85.0494
 DXC  H52   H  HCH2  0   0.219  3.2725   -3.3620  87.2254
 DXC  H51   H  HCH2  0   0.231  3.8248   -4.8612  87.9147
 DXC  H62   H  HCH2  0   0.215  5.4346   -5.1438  85.9928
 DXC  H61   H  HCH2  0   0.230  5.6903   -3.6468  86.8768
 DXC  H72   H  HCH2  0   0.222  0.3983   -4.9442  84.3041
 DXC  H71   H  HCH2  0   0.222  1.3558   -4.4583  82.9290
 DXC  H82   H  HCH2  0   0.229  0.9728   -6.9281  83.0163
 DXC  H81   H  HCH2  0   0.205  2.6742   -6.5345  83.0295
 DXC  H9    H  HCH1  0   0.204  0.9576   -7.2756  85.4240
 DXC  H10   H  HCH1  0   0.209  3.9003   -6.5404  85.2940
 DXC  H11   H  HCH1  0   0.212  3.3910   -8.5915  84.2000
 DXC  H13   H  HCH1  0   0.199  3.6417   -9.3464  87.8074
 DXC  H142  H  HCH2  0   0.234  3.9839   -6.9177  87.7195
 DXC  H141  H  HCH2  0   0.227  2.3100   -7.3794  87.7456
 DXC  H152  H  HCH2  0   0.215  0.4876   -9.4058  83.9323
 DXC  H151  H  HCH2  0   0.228  1.7189   -9.3205  82.6924
 DXC  H162  H  HCH2  0   0.219  1.1258  -11.5995  84.3680
 DXC  H161  H  HCH2  0   0.230  2.4699  -11.4847  83.2570
 DXC  H17   H  HCH1  0   0.223  3.9770  -10.7613  84.9041
 DXC  H183  H  HCH3  0   0.226  1.4019   -5.3901  87.9543
 DXC  H182  H  HCH3  0   0.225  0.9765   -3.9375  87.0645
 DXC  H181  H  HCH3  0   0.230  0.4408   -5.5087  86.4893
 DXC  H19   H  HCH1  0   0.224  1.9311  -12.2378  86.5957
 DXC  H1O1  H  HOH1  0   0.444  5.4966   -8.3961  86.7651
 DXC  H2    H  HOH1  0   0.444  6.5851   -2.7502  84.7234
 DXC  H203  H  HCH3  0   0.230  1.4347  -10.2228  87.6481
 DXC  H202  H  HCH3  0   0.238  0.8254   -8.7176  86.9988
 DXC  H201  H  HCH3  0   0.238  0.5143  -10.2212  86.1552
 DXC  H212  H  HCH2  0   0.240  3.0370  -14.2669  86.0487
 DXC  H211  H  HCH2  0   0.244  2.4378  -13.5046  84.5929
 DXC  H222  H  HCH2  0   0.259  4.8007  -12.6330  84.1464
 DXC  H221  H  HCH2  0   0.271  5.3446  -13.5392  85.5520
 DXC  HO4   H  HOH1  0   0.479  4.7060  -16.6148  83.9978
 DXC  H243  H  HCH3  0   0.228  4.0120  -13.0431  87.8435
 DXC  H242  H  HCH3  0   0.221  4.9073  -11.7384  87.0649
 DXC  H241  H  HCH3  0   0.233  3.5688  -11.3737  88.1419

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
 DXC  C1   C2    single  1.517  0.020  1.517
 DXC  C1   C6    single  1.521  0.020  1.521
 DXC  C1   O2    single  1.415  0.020  1.415
 DXC  C1   H1    single  0.970  0.020  1.090
 DXC  C2   C3    single  1.533  0.020  1.533
 DXC  C2   H22   single  0.970  0.020  1.090
 DXC  C2   H21   single  0.970  0.020  1.090
 DXC  C3   C4    single  1.548  0.020  1.548
 DXC  C3   C7    single  1.529  0.020  1.529
 DXC  C3   H3    single  0.970  0.020  1.090
 DXC  C4   C5    single  1.539  0.020  1.539
 DXC  C4   C10   single  1.551  0.020  1.551
 DXC  C4   C18   single  1.533  0.020  1.533
 DXC  C5   C6    single  1.523  0.020  1.523
 DXC  C5   H52   single  0.970  0.020  1.090
 DXC  C5   H51   single  0.970  0.020  1.090
 DXC  C6   H62   single  0.970  0.020  1.090
 DXC  C6   H61   single  0.970  0.020  1.090
 DXC  C7   C8    single  1.524  0.020  1.524
 DXC  C7   H72   single  0.970  0.020  1.090
 DXC  C7   H71   single  0.970  0.020  1.090
 DXC  C8   C9    single  1.526  0.020  1.526
 DXC  C8   H82   single  0.970  0.020  1.090
 DXC  C8   H81   single  0.970  0.020  1.090
 DXC  C9   C10   single  1.542  0.020  1.542
 DXC  C9   C11   single  1.521  0.020  1.521
 DXC  C9   H9    single  0.970  0.020  1.090
 DXC  C10  C14   single  1.532  0.020  1.532
 DXC  C10  H10   single  0.970  0.020  1.090
 DXC  C11  C12   single  1.540  0.020  1.540
 DXC  C11  C15   single  1.526  0.020  1.526
 DXC  C11  H11   single  0.970  0.020  1.090
 DXC  C12  C13   single  1.533  0.020  1.533
 DXC  C12  C17   single  1.550  0.020  1.550
 DXC  C12  C20   single  1.533  0.020  1.533
 DXC  C13  C14   single  1.533  0.020  1.533
 DXC  C13  O1    single  1.415  0.020  1.415
 DXC  C13  H13   single  0.970  0.020  1.090
 DXC  C14  H142  single  0.970  0.020  1.090
 DXC  C14  H141  single  0.970  0.020  1.090
 DXC  C15  C16   single  1.544  0.020  1.544
 DXC  C15  H152  single  0.970  0.020  1.090
 DXC  C15  H151  single  0.970  0.020  1.090
 DXC  C16  C17   single  1.549  0.020  1.549
 DXC  C16  H162  single  0.970  0.020  1.090
 DXC  C16  H161  single  0.970  0.020  1.090
 DXC  C17  C19   single  1.535  0.020  1.535
 DXC  C17  H17   single  0.970  0.020  1.090
 DXC  C18  H183  single  0.970  0.020  1.090
 DXC  C18  H182  single  0.970  0.020  1.090
 DXC  C18  H181  single  0.970  0.020  1.090
 DXC  C19  C21   single  1.537  0.020  1.537
 DXC  C19  C24   single  1.528  0.020  1.528
 DXC  C19  H19   single  0.970  0.020  1.090
 DXC  O1   H1O1  single  0.850  0.020  0.980
 DXC  O2   H2    single  0.850  0.020  0.980
 DXC  C20  H203  single  0.970  0.020  1.090
 DXC  C20  H202  single  0.970  0.020  1.090
 DXC  C20  H201  single  0.970  0.020  1.090
 DXC  C21  C22   single  1.533  0.020  1.533
 DXC  C21  H212  single  0.970  0.020  1.090
 DXC  C21  H211  single  0.970  0.020  1.090
 DXC  C22  C23   single  1.502  0.020  1.502
 DXC  C22  H222  single  0.970  0.020  1.090
 DXC  C22  H221  single  0.970  0.020  1.090
 DXC  C23  O3    double  1.207  0.020  1.207
 DXC  C23  O4    single  1.331  0.020  1.331
 DXC  O4   HO4   single  0.850  0.020  0.980
 DXC  C24  H243  single  0.970  0.020  1.090
 DXC  C24  H242  single  0.970  0.020  1.090
 DXC  C24  H241  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
 DXC  H1    C1   O2    110.03  3.000
 DXC  H1    C1   C6    107.61  3.000
 DXC  O2    C1   C6    112.72  3.000
 DXC  H1    C1   C2    108.23  3.000
 DXC  O2    C1   C2    108.02  3.000
 DXC  C6    C1   C2    110.14  3.000
 DXC  H21   C2   H22   106.26  3.000
 DXC  H21   C2   C3    110.96  3.000
 DXC  H22   C2   C3    108.47  3.000
 DXC  H21   C2   C1    108.66  3.000
 DXC  H22   C2   C1    109.78  3.000
 DXC  C3    C2   C1    112.52  3.000
 DXC  H3    C3   C7    107.59  3.000
 DXC  H3    C3   C4    106.83  3.000
 DXC  C7    C3   C4    111.99  3.000
 DXC  H3    C3   C2    106.76  3.000
 DXC  C7    C3   C2    110.38  3.000
 DXC  C4    C3   C2    112.94  3.000
 DXC  C18   C4   C10   111.35  3.000
 DXC  C18   C4   C5    106.74  3.000
 DXC  C10   C4   C5    112.01  3.000
 DXC  C18   C4   C3    109.46  3.000
 DXC  C10   C4   C3    109.26  3.000
 DXC  C5    C4   C3    107.93  3.000
 DXC  H51   C5   H52   105.28  3.000
 DXC  H51   C5   C6    110.08  3.000
 DXC  H52   C5   C6    108.41  3.000
 DXC  H51   C5   C4    110.72  3.000
 DXC  H52   C5   C4    107.65  3.000
 DXC  C6    C5   C4    114.25  3.000
 DXC  H61   C6   H62   106.67  3.000
 DXC  H61   C6   C5    109.47  3.000
 DXC  H62   C6   C5    110.96  3.000
 DXC  H61   C6   C1    110.08  3.000
 DXC  H62   C6   C1    109.66  3.000
 DXC  C5    C6   C1    109.95  3.000
 DXC  H71   C7   H72   105.76  3.000
 DXC  H71   C7   C8    110.08  3.000
 DXC  H72   C7   C8    109.25  3.000
 DXC  H71   C7   C3    109.18  3.000
 DXC  H72   C7   C3    109.95  3.000
 DXC  C8    C7   C3    112.40  3.000
 DXC  H81   C8   H82   105.81  3.000
 DXC  H81   C8   C9    109.30  3.000
 DXC  H82   C8   C9    109.84  3.000
 DXC  H81   C8   C7    110.22  3.000
 DXC  H82   C8   C7    109.51  3.000
 DXC  C9    C8   C7    111.98  3.000
 DXC  H9    C9   C11   108.76  3.000
 DXC  H9    C9   C10   109.14  3.000
 DXC  C11   C9   C10   108.78  3.000
 DXC  H9    C9   C8    107.47  3.000
 DXC  C11   C9   C8    111.61  3.000
 DXC  C10   C9   C8    111.03  3.000
 DXC  H10   C10  C14   106.41  3.000
 DXC  H10   C10  C9    105.78  3.000
 DXC  C14   C10  C9    110.95  3.000
 DXC  H10   C10  C4    107.35  3.000
 DXC  C14   C10  C4    113.47  3.000
 DXC  C9    C10  C4    112.34  3.000
 DXC  H11   C11  C15   106.61  3.000
 DXC  H11   C11  C12   106.34  3.000
 DXC  C15   C11  C12   103.96  3.000
 DXC  H11   C11  C9    106.44  3.000
 DXC  C15   C11  C9    118.42  3.000
 DXC  C12   C11  C9    114.28  3.000
 DXC  C20   C12  C17   109.46  3.000
 DXC  C20   C12  C13   108.55  3.000
 DXC  C17   C12  C13   117.70  3.000
 DXC  C20   C12  C11   112.28  3.000
 DXC  C17   C12  C11   100.19  3.000
 DXC  C13   C12  C11   108.52  3.000
 DXC  H13   C13  O1    109.60  3.000
 DXC  H13   C13  C14   107.15  3.000
 DXC  O1    C13  C14   111.18  3.000
 DXC  H13   C13  C12   109.28  3.000
 DXC  O1    C13  C12   109.14  3.000
 DXC  C14   C13  C12   110.44  3.000
 DXC  H141  C14  H142  105.14  3.000
 DXC  H141  C14  C13   108.72  3.000
 DXC  H142  C14  C13   107.90  3.000
 DXC  H141  C14  C10   110.38  3.000
 DXC  H142  C14  C10   110.16  3.000
 DXC  C13   C14  C10   114.13  3.000
 DXC  H151  C15  H152  106.44  3.000
 DXC  H151  C15  C16   112.11  3.000
 DXC  H152  C15  C16   111.08  3.000
 DXC  H151  C15  C11   112.09  3.000
 DXC  H152  C15  C11   111.13  3.000
 DXC  C16   C15  C11   104.10  3.000
 DXC  H161  C16  H162  106.26  3.000
 DXC  H161  C16  C17   110.93  3.000
 DXC  H162  C16  C17   110.37  3.000
 DXC  H161  C16  C15   111.69  3.000
 DXC  H162  C16  C15   110.70  3.000
 DXC  C17   C16  C15   106.94  3.000
 DXC  H17   C17  C19   108.10  3.000
 DXC  H17   C17  C16   107.81  3.000
 DXC  C19   C17  C16   112.53  3.000
 DXC  H17   C17  C12   106.57  3.000
 DXC  C19   C17  C12   118.51  3.000
 DXC  C16   C17  C12   102.73  3.000
 DXC  H181  C18  H182  107.26  3.000
 DXC  H181  C18  H183  107.28  3.000
 DXC  H182  C18  H183  106.99  3.000
 DXC  H181  C18  C4    113.43  3.000
 DXC  H182  C18  C4    110.19  3.000
 DXC  H183  C18  C4    111.38  3.000
 DXC  H19   C19  C24   107.69  3.000
 DXC  H19   C19  C21   105.08  3.000
 DXC  C24   C19  C21   110.05  3.000
 DXC  H19   C19  C17   107.78  3.000
 DXC  C24   C19  C17   113.73  3.000
 DXC  C21   C19  C17   112.02  3.000
 DXC  H1O1  O1   C13   107.83  3.000
 DXC  H2    O2   C1    108.14  3.000
 DXC  H201  C20  H202  107.04  3.000
 DXC  H201  C20  H203  106.97  3.000
 DXC  H202  C20  H203  106.62  3.000
 DXC  H201  C20  C12   112.09  3.000
 DXC  H202  C20  C12   112.93  3.000
 DXC  H203  C20  C12   110.84  3.000
 DXC  H211  C21  H212  106.31  3.000
 DXC  H211  C21  C22   109.31  3.000
 DXC  H212  C21  C22   109.07  3.000
 DXC  H211  C21  C19   109.83  3.000
 DXC  H212  C21  C19   107.96  3.000
 DXC  C22   C21  C19   114.05  3.000
 DXC  H221  C22  H222  107.34  3.000
 DXC  H221  C22  C23   108.44  3.000
 DXC  H222  C22  C23   107.64  3.000
 DXC  H221  C22  C21   109.96  3.000
 DXC  H222  C22  C21   111.02  3.000
 DXC  C23   C22  C21   112.26  3.000
 DXC  O4    C23  O3    122.63  3.000
 DXC  O4    C23  C22   112.22  3.000
 DXC  O3    C23  C22   125.14  3.000
 DXC  HO4   O4   C23   109.95  3.000
 DXC  H241  C24  H242  107.33  3.000
 DXC  H241  C24  H243  106.90  3.000
 DXC  H242  C24  H243  107.74  3.000
 DXC  H241  C24  C19   112.04  3.000
 DXC  H242  C24  C19   111.96  3.000
 DXC  H243  C24  C19   110.62  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
 DXC  CONST_01  HO4  O4   C23  C22   180.00   0.0  0
 DXC  Var_01    C4   C5   C6   C1     58.42  30.0  1
 DXC  Var_02    C9   C8   C7   C3     53.86  30.0  1
 DXC  Var_03    C17  C16  C15  C11     5.39  30.0  1
 DXC  Var_04    C23  C22  C21  C19  -175.71  30.0  3
 DXC  Var_05    O3   C23  C22  C21   117.27  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
 DXC  chir_01  C1   C2   C6   O2   negativ
 DXC  chir_02  C3   C7   C4   C2   negativ
 DXC  chir_03  C4   C5   C10  C3   positiv
 DXC  chir_04  C9   C8   C10  C11  positiv
 DXC  chir_05  C10  C4   C9   C14  positiv
 DXC  chir_06  C11  C15  C12  C9   positiv
 DXC  chir_07  C12  C17  C13  C11  negativ
 DXC  chir_08  C13  O1   C14  C12  negativ
 DXC  chir_09  C17  C19  C16  C12  negativ
 DXC  chir_10  C19  C17  C21  C24  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
 DXC  plan-1  C22  0.020
 DXC  plan-1  C23  0.020
 DXC  plan-1  O3   0.020
 DXC  plan-1  O4   0.020
 DXC  plan-1  HO4  0.020

