# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:11:35 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: (3alpha,8alpha,17alpha)-cholest-5-en-3-yl hydrogen sulfate
#   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]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O
#
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
 C3S  C3S  '(3alpha,8alpha,17alpha)-cholest-5-en-3-yl hydrogen sulfate'  ligand  77  32  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C3S
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
 C3S  C65   C  CH3    0  -0.652  -0.8906  -0.7654  10.9231
 C3S  C63   C  CH1    0  -0.231   0.0475  -0.1621   9.8819
 C3S  C69   C  CH3    0  -0.657   1.4930  -0.5380  10.1946
 C3S  C60   C  CH2    0  -0.393  -0.3713  -0.5983   8.4766
 C3S  C57   C  CH2    0  -0.430   0.3936   0.0647   7.3367
 C3S  C54   C  CH2    0  -0.405  -0.1199  -0.3800   5.9712
 C3S  C48   C  CH1    0  -0.235   0.5304   0.3098   4.7634
 C3S  C50   C  CH3    0  -0.671   2.0143  -0.0387   4.6845
 C3S  C38   C  CH1    0  -0.161  -0.2437  -0.0503   3.4874
 C3S  C35   C  CH2    0  -0.446  -1.7255   0.4114   3.5569
 C3S  C29   C  CT     0  -0.056   0.2379   0.5015   2.1211
 C3S  C26   C  CH2    0  -0.407   1.4023  -0.2356   1.4555
 C3S  C40   C  CH3    0  -0.687   0.5327   2.0007   2.2325
 C3S  C30   C  CH1    0  -0.179  -1.0095   0.2137   1.2701
 C3S  C32   C  CH2    0  -0.446  -2.1673   0.7285   2.1157
 C3S  C18   C  CH1    0  -0.237  -0.9252   0.6527  -0.1812
 C3S  C15   C  CH2    0  -0.452  -2.2037   0.2797  -0.9232
 C3S  C20   C  CH1    0  -0.180   0.2849  -0.0137  -0.8494
 C3S  C23   C  CH2    0  -0.447   1.5580   0.1618  -0.0153
 C3S  C22   C  CT     0  -0.130   0.4589   0.4229  -2.3271
 C3S  C44   C  CH3    0  -0.674   1.0160   1.8501  -2.4413
 C3S  C12   C  C      0   0.204  -0.8786   0.3762  -3.0473
 C3S  C9    C  CH2    0  -0.525  -0.8462   0.4516  -4.5519
 C3S  C13   C  C1     0  -0.328  -2.0434   0.2952  -2.4064
 C3S  C1    C  CH2    0  -0.435   1.4181  -0.5672  -3.0229
 C3S  C4    C  CH2    0  -0.463   1.4977  -0.4096  -4.5368
 C3S  C7    C  CH1    0   0.073   0.1205  -0.5594  -5.1516
 C3S  O6    O  OC2    0  -0.631   0.2198  -0.3471  -6.5645
 C3S  S1    S  S      0   1.563  -0.5059  -1.4279  -7.5565
 C3S  O3    O  OS    -1  -0.743  -1.9111  -1.4818  -7.1400
 C3S  O2    O  OS     0  -0.739  -0.2797  -0.8005  -8.8572
 C3S  O4    O  OS     0  -0.746   0.2104  -2.6913  -7.3575
 C3S  H651  H  HCH3   0   0.223  -0.6302  -0.4413  11.9323
 C3S  H652  H  HCH3   0   0.222  -1.9287  -0.4810  10.7412
 C3S  H653  H  HCH3   0   0.211  -0.8389  -1.8571  10.9030
 C3S  H63   H  HCH1   0   0.207  -0.0416   0.9302   9.9360
 C3S  H691  H  HCH3   0   0.210   1.6344  -1.6193  10.1175
 C3S  H692  H  HCH3   0   0.226   2.2011  -0.0626   9.5154
 C3S  H693  H  HCH3   0   0.224   1.7659  -0.2415  11.2088
 C3S  H601  H  HCH2   0   0.201  -0.2670  -1.6879   8.3978
 C3S  H602  H  HCH2   0   0.211  -1.4397  -0.3906   8.3492
 C3S  H571  H  HCH2   0   0.204   0.2999   1.1537   7.4225
 C3S  H572  H  HCH2   0   0.216   1.4593  -0.1567   7.4332
 C3S  H541  H  HCH2   0   0.202   0.0080  -1.4653   5.8718
 C3S  H542  H  HCH2   0   0.228  -1.1996  -0.2069   5.9512
 C3S  H48   H  HCH1   0   0.202   0.4399   1.3942   4.9139
 C3S  H501  H  HCH3   0   0.211   2.1559  -1.0931   4.4348
 C3S  H502  H  HCH3   0   0.229   2.5337   0.5502   3.9303
 C3S  H503  H  HCH3   0   0.231   2.5212   0.1492   5.6313
 C3S  H38   H  HCH1   0   0.202  -0.2264  -1.1460   3.3982
 C3S  H351  H  HCH2   0   0.229  -2.3569  -0.3567   4.0042
 C3S  H352  H  HCH2   0   0.218  -1.8120   1.2921   4.1991
 C3S  H261  H  HCH2   0   0.207   1.2249  -1.3151   1.5308
 C3S  H262  H  HCH2   0   0.223   2.3491  -0.0435   1.9628
 C3S  H401  H  HCH3   0   0.231   0.7460   2.4612   1.2677
 C3S  H402  H  HCH3   0   0.231  -0.2985   2.5554   2.6712
 C3S  H403  H  HCH3   0   0.230   1.4031   2.1790   2.8664
 C3S  H30   H  HCH1   0   0.204  -1.1034  -0.8845   1.2462
 C3S  H321  H  HCH2   0   0.229  -3.1152   0.2543   1.8559
 C3S  H322  H  HCH2   0   0.215  -2.3061   1.8031   1.9666
 C3S  H18   H  HCH1   0   0.213  -0.8070   1.7425  -0.2279
 C3S  H151  H  HCH2   0   0.222  -2.5398  -0.7174  -0.6066
 C3S  H152  H  HCH2   0   0.237  -3.0157   0.9572  -0.6405
 C3S  H20   H  HCH1   0   0.203   0.0629  -1.0915  -0.8720
 C3S  H231  H  HCH2   0   0.233   2.3687  -0.4281  -0.4508
 C3S  H232  H  HCH2   0   0.220   1.8926   1.2007  -0.0646
 C3S  H441  H  HCH3   0   0.235   1.0080   2.1996  -3.4739
 C3S  H442  H  HCH3   0   0.232   0.4220   2.5571  -1.8598
 C3S  H443  H  HCH3   0   0.229   2.0483   1.9134  -2.0946
 C3S  H91   H  HCH2   0   0.247  -1.8488   0.2914  -4.9529
 C3S  H92   H  HCH2   0   0.231  -0.5316   1.4523  -4.8717
 C3S  H13   H  H      0   0.221  -2.9561   0.2452  -2.9952
 C3S  H11   H  HCH2   0   0.238   2.4218  -0.4631  -2.6058
 C3S  H12   H  HCH2   0   0.223   1.0921  -1.5879  -2.7926
 C3S  H41   H  HCH2   0   0.242   2.1729  -1.1636  -4.9489
 C3S  H42   H  HCH2   0   0.225   1.9139   0.5678  -4.8008
 C3S  H7    H  HCH1   0   0.220  -0.2451  -1.5719  -4.9402

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
 C3S  C65  C63   single  1.526  0.020  1.526
 C3S  C65  H651  single  0.970  0.020  1.090
 C3S  C65  H652  single  0.970  0.020  1.090
 C3S  C65  H653  single  0.970  0.020  1.090
 C3S  C63  C69   single  1.526  0.020  1.526
 C3S  C63  C60   single  1.530  0.020  1.530
 C3S  C63  H63   single  0.970  0.020  1.090
 C3S  C69  H691  single  0.970  0.020  1.090
 C3S  C69  H692  single  0.970  0.020  1.090
 C3S  C69  H693  single  0.970  0.020  1.090
 C3S  C60  C57   single  1.524  0.020  1.524
 C3S  C60  H601  single  0.970  0.020  1.090
 C3S  C60  H602  single  0.970  0.020  1.090
 C3S  C57  C54   single  1.525  0.020  1.525
 C3S  C57  H571  single  0.970  0.020  1.090
 C3S  C57  H572  single  0.970  0.020  1.090
 C3S  C54  C48   single  1.535  0.020  1.535
 C3S  C54  H541  single  0.970  0.020  1.090
 C3S  C54  H542  single  0.970  0.020  1.090
 C3S  C48  C50   single  1.526  0.020  1.526
 C3S  C48  C38   single  1.535  0.020  1.535
 C3S  C48  H48   single  0.970  0.020  1.090
 C3S  C50  H501  single  0.970  0.020  1.090
 C3S  C50  H502  single  0.970  0.020  1.090
 C3S  C50  H503  single  0.970  0.020  1.090
 C3S  C38  C35   single  1.554  0.020  1.554
 C3S  C38  C29   single  1.550  0.020  1.550
 C3S  C38  H38   single  0.970  0.020  1.090
 C3S  C35  C32   single  1.540  0.020  1.540
 C3S  C35  H351  single  0.970  0.020  1.090
 C3S  C35  H352  single  0.970  0.020  1.090
 C3S  C29  C26   single  1.530  0.020  1.530
 C3S  C29  C40   single  1.532  0.020  1.532
 C3S  C29  C30   single  1.537  0.020  1.537
 C3S  C26  C23   single  1.531  0.020  1.531
 C3S  C26  H261  single  0.970  0.020  1.090
 C3S  C26  H262  single  0.970  0.020  1.090
 C3S  C40  H401  single  0.970  0.020  1.090
 C3S  C40  H402  single  0.970  0.020  1.090
 C3S  C40  H403  single  0.970  0.020  1.090
 C3S  C30  C32   single  1.523  0.020  1.523
 C3S  C30  C18   single  1.519  0.020  1.519
 C3S  C30  H30   single  0.970  0.020  1.090
 C3S  C32  H321  single  0.970  0.020  1.090
 C3S  C32  H322  single  0.970  0.020  1.090
 C3S  C18  C15   single  1.524  0.020  1.524
 C3S  C18  C20   single  1.535  0.020  1.535
 C3S  C18  H18   single  0.970  0.020  1.090
 C3S  C15  C13   single  1.492  0.020  1.492
 C3S  C15  H151  single  0.970  0.020  1.090
 C3S  C15  H152  single  0.970  0.020  1.090
 C3S  C20  C23   single  1.532  0.020  1.532
 C3S  C20  C22   single  1.551  0.020  1.551
 C3S  C20  H20   single  0.970  0.020  1.090
 C3S  C23  H231  single  0.970  0.020  1.090
 C3S  C23  H232  single  0.970  0.020  1.090
 C3S  C22  C44   single  1.536  0.020  1.536
 C3S  C22  C12   single  1.520  0.020  1.520
 C3S  C22  C1    single  1.544  0.020  1.544
 C3S  C44  H441  single  0.970  0.020  1.090
 C3S  C44  H442  single  0.970  0.020  1.090
 C3S  C44  H443  single  0.970  0.020  1.090
 C3S  C12  C9    single  1.507  0.020  1.507
 C3S  C12  C13   double  1.332  0.020  1.332
 C3S  C9   C7    single  1.522  0.020  1.522
 C3S  C9   H91   single  0.970  0.020  1.090
 C3S  C9   H92   single  0.970  0.020  1.090
 C3S  C13  H13   single  0.930  0.020  1.080
 C3S  C1   C4    single  1.524  0.020  1.524
 C3S  C1   H11   single  0.970  0.020  1.090
 C3S  C1   H12   single  0.970  0.020  1.090
 C3S  C4   C7    single  1.516  0.020  1.516
 C3S  C4   H41   single  0.970  0.020  1.090
 C3S  C4   H42   single  0.970  0.020  1.090
 C3S  C7   O6    single  1.432  0.020  1.432
 C3S  C7   H7    single  0.970  0.020  1.090
 C3S  O6   S1    single  1.637  0.020  1.637
 C3S  S1   O3    deloc   1.467  0.020  1.467
 C3S  S1   O2    deloc   1.462  0.020  1.462
 C3S  S1   O4    deloc   1.466  0.020  1.466

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
 C3S  H653  C65  H652  107.59  3.000
 C3S  H653  C65  H651  107.59  3.000
 C3S  H652  C65  H651  107.67  3.000
 C3S  H653  C65  C63   110.69  3.000
 C3S  H652  C65  C63   111.59  3.000
 C3S  H651  C65  C63   111.52  3.000
 C3S  H63   C63  C60   107.87  3.000
 C3S  H63   C63  C69   108.19  3.000
 C3S  C60   C63  C69   112.17  3.000
 C3S  H63   C63  C65   108.06  3.000
 C3S  C60   C63  C65   110.23  3.000
 C3S  C69   C63  C65   110.19  3.000
 C3S  H693  C69  H692  107.34  3.000
 C3S  H693  C69  H691  107.58  3.000
 C3S  H692  C69  H691  107.66  3.000
 C3S  H693  C69  C63   111.12  3.000
 C3S  H692  C69  C63   112.34  3.000
 C3S  H691  C69  C63   110.59  3.000
 C3S  H602  C60  H601  105.81  3.000
 C3S  H602  C60  C57   108.65  3.000
 C3S  H601  C60  C57   109.30  3.000
 C3S  H602  C60  C63   108.64  3.000
 C3S  H601  C60  C63   108.85  3.000
 C3S  C57   C60  C63   115.18  3.000
 C3S  H572  C57  H571  106.12  3.000
 C3S  H572  C57  C54   110.38  3.000
 C3S  H571  C57  C54   109.32  3.000
 C3S  H572  C57  C60   109.58  3.000
 C3S  H571  C57  C60   109.31  3.000
 C3S  C54   C57  C60   111.94  3.000
 C3S  H542  C54  H541  105.66  3.000
 C3S  H542  C54  C48   109.43  3.000
 C3S  H541  C54  C48   108.89  3.000
 C3S  H542  C54  C57   107.61  3.000
 C3S  H541  C54  C57   109.28  3.000
 C3S  C48   C54  C57   115.51  3.000
 C3S  H48   C48  C38   107.68  3.000
 C3S  H48   C48  C50   108.22  3.000
 C3S  C38   C48  C50   113.18  3.000
 C3S  H48   C48  C54   107.50  3.000
 C3S  C38   C48  C54   109.56  3.000
 C3S  C50   C48  C54   110.48  3.000
 C3S  H503  C50  H502  106.65  3.000
 C3S  H503  C50  H501  107.73  3.000
 C3S  H502  C50  H501  107.57  3.000
 C3S  H503  C50  C48   111.57  3.000
 C3S  H502  C50  C48   112.10  3.000
 C3S  H501  C50  C48   110.98  3.000
 C3S  H38   C38  C29   106.16  3.000
 C3S  H38   C38  C35   108.35  3.000
 C3S  C29   C38  C35   103.30  3.000
 C3S  H38   C38  C48   107.05  3.000
 C3S  C29   C38  C48   119.50  3.000
 C3S  C35   C38  C48   111.97  3.000
 C3S  H352  C35  H351  106.30  3.000
 C3S  H352  C35  C32   111.16  3.000
 C3S  H351  C35  C32   111.28  3.000
 C3S  H352  C35  C38   109.94  3.000
 C3S  H351  C35  C38   111.18  3.000
 C3S  C32   C35  C38   107.03  3.000
 C3S  C30   C29  C40   112.31  3.000
 C3S  C30   C29  C26   106.65  3.000
 C3S  C40   C29  C26   110.89  3.000
 C3S  C30   C29  C38    99.74  3.000
 C3S  C40   C29  C38   110.12  3.000
 C3S  C26   C29  C38   116.63  3.000
 C3S  H262  C26  H261  106.36  3.000
 C3S  H262  C26  C23   108.21  3.000
 C3S  H261  C26  C23   109.75  3.000
 C3S  H262  C26  C29   111.91  3.000
 C3S  H261  C26  C29   108.73  3.000
 C3S  C23   C26  C29   111.72  3.000
 C3S  H403  C40  H402  106.90  3.000
 C3S  H403  C40  H401  106.79  3.000
 C3S  H402  C40  H401  106.87  3.000
 C3S  H403  C40  C29   110.83  3.000
 C3S  H402  C40  C29   112.34  3.000
 C3S  H401  C40  C29   112.76  3.000
 C3S  H30   C30  C18   105.78  3.000
 C3S  H30   C30  C32   106.50  3.000
 C3S  C18   C30  C32   118.36  3.000
 C3S  H30   C30  C29   105.52  3.000
 C3S  C18   C30  C29   115.46  3.000
 C3S  C32   C30  C29   104.25  3.000
 C3S  H322  C32  H321  106.52  3.000
 C3S  H322  C32  C30   110.66  3.000
 C3S  H321  C32  C30   112.40  3.000
 C3S  H322  C32  C35   111.48  3.000
 C3S  H321  C32  C35   112.48  3.000
 C3S  C30   C32  C35   103.40  3.000
 C3S  H18   C18  C20   109.14  3.000
 C3S  H18   C18  C15   108.22  3.000
 C3S  C20   C18  C15   110.07  3.000
 C3S  H18   C18  C30   109.50  3.000
 C3S  C20   C18  C30   109.53  3.000
 C3S  C15   C18  C30   110.36  3.000
 C3S  H152  C15  H151  105.09  3.000
 C3S  H152  C15  C13   109.26  3.000
 C3S  H151  C15  C13   109.19  3.000
 C3S  H152  C15  C18   110.18  3.000
 C3S  H151  C15  C18   109.78  3.000
 C3S  C13   C15  C18   113.03  3.000
 C3S  H20   C20  C22   106.19  3.000
 C3S  H20   C20  C23   106.92  3.000
 C3S  C22   C20  C23   113.16  3.000
 C3S  H20   C20  C18   105.97  3.000
 C3S  C22   C20  C18   112.41  3.000
 C3S  C23   C20  C18   111.62  3.000
 C3S  H232  C23  H231  105.55  3.000
 C3S  H232  C23  C20   109.81  3.000
 C3S  H231  C23  C20   109.73  3.000
 C3S  H232  C23  C26   108.74  3.000
 C3S  H231  C23  C26   108.54  3.000
 C3S  C20   C23  C26   114.12  3.000
 C3S  C1    C22  C12   108.26  3.000
 C3S  C1    C22  C44   109.69  3.000
 C3S  C12   C22  C44   108.21  3.000
 C3S  C1    C22  C20   108.58  3.000
 C3S  C12   C22  C20   110.13  3.000
 C3S  C44   C22  C20   111.91  3.000
 C3S  H443  C44  H442  107.95  3.000
 C3S  H443  C44  H441  106.82  3.000
 C3S  H442  C44  H441  107.04  3.000
 C3S  H443  C44  C22   111.93  3.000
 C3S  H442  C44  C22   111.40  3.000
 C3S  H441  C44  C22   111.44  3.000
 C3S  C13   C12  C9    120.15  3.000
 C3S  C13   C12  C22   122.92  3.000
 C3S  C9    C12  C22   116.92  3.000
 C3S  H92   C9   H91   106.87  3.000
 C3S  H92   C9   C7    108.01  3.000
 C3S  H91   C9   C7    109.94  3.000
 C3S  H92   C9   C12   110.06  3.000
 C3S  H91   C9   C12   109.86  3.000
 C3S  C7    C9   C12   111.95  3.000
 C3S  H13   C13  C12   118.44  3.000
 C3S  H13   C13  C15   116.60  3.000
 C3S  C12   C13  C15   124.95  3.000
 C3S  H12   C1   H11   106.37  3.000
 C3S  H12   C1   C4    108.69  3.000
 C3S  H11   C1   C4    108.76  3.000
 C3S  H12   C1   C22   108.52  3.000
 C3S  H11   C1   C22   109.74  3.000
 C3S  C4    C1   C22   114.44  3.000
 C3S  H42   C4   H41   106.87  3.000
 C3S  H42   C4   C7    109.63  3.000
 C3S  H41   C4   C7    109.90  3.000
 C3S  H42   C4   C1    110.59  3.000
 C3S  H41   C4   C1    109.60  3.000
 C3S  C7    C4   C1    110.19  3.000
 C3S  H7    C7   O6    110.49  3.000
 C3S  H7    C7   C4    108.41  3.000
 C3S  O6    C7   C4    108.81  3.000
 C3S  H7    C7   C9    109.00  3.000
 C3S  O6    C7   C9    109.53  3.000
 C3S  C4    C7   C9    110.59  3.000
 C3S  S1    O6   C7    117.98  3.000
 C3S  O4    S1   O2    114.52  3.000
 C3S  O4    S1   O3    113.45  3.000
 C3S  O2    S1   O3    114.63  3.000
 C3S  O4    S1   O6    105.67  3.000
 C3S  O2    S1   O6    100.79  3.000
 C3S  O3    S1   O6    106.08  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
 C3S  Var_01  C30   C32  C35  C38     9.24  30.0  1
 C3S  Var_02  C20   C23  C26  C29   -54.57  30.0  1
 C3S  Var_03  C12   C13  C15  C18    11.85  30.0  1
 C3S  Var_04  C22   C12  C13  C15     1.87  30.0  1
 C3S  Var_05  C7    C9   C12  C22    50.94  30.0  1
 C3S  Var_06  C7    C4   C1   C22   -57.34  30.0  1
 C3S  Var_07  O3    S1   O6   C7     55.38  30.0  3
 C3S  Var_08  C57   C60  C63  C65   173.43  30.0  3
 C3S  Var_09  C54   C57  C60  C63  -177.70  30.0  3
 C3S  Var_10  C48   C54  C57  C60   176.06  30.0  3
 C3S  Var_11  H691  C69  C63  C65    64.02  30.0  3
 C3S  Var_12  H651  C65  C63  C69    57.52  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
 C3S  chir_01  C48  C54  C50  C38  negativ
 C3S  chir_02  C38  C29  C35  C48  positiv
 C3S  chir_03  C29  C30  C26  C38  positiv
 C3S  chir_04  C30  C29  C32  C18  negativ
 C3S  chir_05  C18  C30  C15  C20  positiv
 C3S  chir_06  C20  C22  C23  C18  negativ
 C3S  chir_07  C22  C12  C1   C20  positiv
 C3S  chir_08  C7   O6   C9   C4   positiv

