# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 11:36:49 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: [(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[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
 A8W  A8W  '[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate'  ligand  58  27  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_A8W
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
 A8W  C8   C  CH1    0  -0.242  -1.5573   0.8804   0.3528
 A8W  C5   C  C      0   0.203   1.3129   0.6551   0.4017
 A8W  C6   C  C1     0  -0.328   0.7601   1.8510   0.2054
 A8W  C2   C  CH2    0  -0.463   2.7248  -1.8418  -0.1075
 A8W  C4   C  CH2    0  -0.524   2.7950   0.5355   0.6470
 A8W  O    O  O      0  -0.408  -7.1876  -0.1597   0.4572
 A8W  C1   C  CH2    0  -0.436   1.2465  -1.6816  -0.4400
 A8W  C10  C  CT     0  -0.129   0.5069  -0.6329   0.4178
 A8W  C11  C  CH2    0  -0.449  -1.8093  -1.6191  -0.1091
 A8W  C12  C  CH2    0  -0.414  -3.2184  -1.3860  -0.6599
 A8W  C13  C  CT     0  -0.059  -3.8683  -0.1712  -0.0069
 A8W  C14  C  CH1    0  -0.180  -2.9472   1.0337  -0.2408
 A8W  C15  C  CH2    0  -0.446  -3.7913   2.2372   0.1698
 A8W  C16  C  CH2    0  -0.431  -5.2282   1.8422  -0.2374
 A8W  C17  C  CH1    0  -0.349  -5.1578   0.3713  -0.6906
 A8W  C18  C  CH3    0  -0.679  -4.1283  -0.4317   1.4803
 A8W  C19  C  CH3    0  -0.674   0.4086  -1.1241   1.8717
 A8W  C20  C  C      0   0.403  -6.3967  -0.4448  -0.4167
 A8W  C3   C  CH1    0   0.073   3.4372  -0.5120  -0.2508
 A8W  C7   C  CH2    0  -0.451  -0.7001   2.0964   0.0173
 A8W  C9   C  CH1    0  -0.182  -0.8936  -0.3903  -0.2015
 A8W  O1   O  OC2    0  -0.630   4.8109  -0.6779   0.1184
 A8W  O2   O  OS     0  -0.738   7.1723  -0.4446  -0.1729
 A8W  O3   O  OS     0  -0.746   5.7726  -0.8835  -2.1532
 A8W  O4   O  OS    -1  -0.744   5.6985   1.3132  -1.0680
 A8W  S    S  S      0   1.563   5.9535  -0.1226  -0.9129
 A8W  C21  C  CH3    0  -0.778  -6.6207  -1.6337  -1.3120
 A8W  H3   H  HCH1   0   0.218  -1.6392   0.8022   1.4435
 A8W  H18  H  H      0   0.222   1.4062   2.7250   0.1867
 A8W  H21  H  HCH2   0   0.225   2.8538  -2.2189   0.9121
 A8W  H22  H  HCH2   0   0.242   3.1735  -2.5794  -0.7774
 A8W  H24  H  HCH2   0   0.247   3.2769   1.5031   0.4949
 A8W  H23  H  HCH2   0   0.232   2.9802   0.2471   1.6888
 A8W  H20  H  HCH2   0   0.224   1.1533  -1.3950  -1.4939
 A8W  H19  H  HCH2   0   0.239   0.7539  -2.6511  -0.3433
 A8W  H14  H  HCH2   0   0.224  -1.8874  -1.9534   0.9277
 A8W  H15  H  HCH2   0   0.239  -1.3603  -2.4528  -0.6532
 A8W  H12  H  HCH2   0   0.217  -3.1721  -1.2265  -1.7434
 A8W  H13  H  HCH2   0   0.227  -3.8116  -2.2918  -0.5029
 A8W  H1   H  HCH1   0   0.213  -2.8089   1.0992  -1.3316
 A8W  H11  H  HCH2   0   0.221  -3.7227   2.4095   1.2468
 A8W  H10  H  HCH2   0   0.236  -3.4633   3.1572  -0.3154
 A8W  H8   H  HCH2   0   0.234  -5.9193   1.9561   0.5974
 A8W  H9   H  HCH2   0   0.239  -5.6088   2.4688  -1.0447
 A8W  H    H  HCH1   0   0.254  -4.9767   0.3258  -1.7716
 A8W  H31  H  HCH3   0   0.237  -3.2094  -0.6503   2.0222
 A8W  H29  H  HCH3   0   0.240  -4.5979   0.4172   1.9781
 A8W  H30  H  HCH3   0   0.231  -4.7865  -1.2920   1.6165
 A8W  H28  H  HCH3   0   0.236   1.3826  -1.1408   2.3612
 A8W  H27  H  HCH3   0   0.233  -0.2348  -0.4753   2.4683
 A8W  H26  H  HCH3   0   0.228   0.0098  -2.1378   1.9303
 A8W  H4   H  HCH1   0   0.221   3.3561  -0.1862  -1.2950
 A8W  H17  H  HCH2   0   0.223  -0.8854   2.4032  -1.0212
 A8W  H16  H  HCH2   0   0.239  -1.0068   2.9537   0.6247
 A8W  H2   H  HCH1   0   0.208  -0.7288  -0.1980  -1.2724
 A8W  H7   H  HCH3   0   0.273  -7.1026  -1.2820  -2.2289
 A8W  H5   H  HCH3   0   0.259  -5.6874  -2.1056  -1.6140
 A8W  H6   H  HCH3   0   0.258  -7.2739  -2.3703  -0.8476

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
 A8W  C21  C20  single  1.505  0.020  1.505
 A8W  O    C20  double  1.213  0.020  1.213
 A8W  C20  C17  single  1.509  0.020  1.509
 A8W  C17  C16  single  1.541  0.020  1.541
 A8W  C17  C13  single  1.557  0.020  1.557
 A8W  C18  C13  single  1.532  0.020  1.532
 A8W  C16  C15  single  1.545  0.020  1.545
 A8W  C13  C12  single  1.525  0.020  1.525
 A8W  C13  C14  single  1.535  0.020  1.535
 A8W  C12  C11  single  1.531  0.020  1.531
 A8W  C15  C14  single  1.526  0.020  1.526
 A8W  C14  C8   single  1.519  0.020  1.519
 A8W  C11  C9   single  1.535  0.020  1.535
 A8W  C8   C9   single  1.537  0.020  1.537
 A8W  C8   C7   single  1.525  0.020  1.525
 A8W  C9   C10  single  1.550  0.020  1.550
 A8W  C19  C10  single  1.538  0.020  1.538
 A8W  C7   C6   single  1.493  0.020  1.493
 A8W  C10  C1   single  1.544  0.020  1.544
 A8W  C10  C5   single  1.520  0.020  1.520
 A8W  C1   C2   single  1.524  0.020  1.524
 A8W  C6   C5   double  1.332  0.020  1.332
 A8W  C5   C4   single  1.507  0.020  1.507
 A8W  C2   C3   single  1.515  0.020  1.515
 A8W  C4   C3   single  1.522  0.020  1.522
 A8W  C3   O1   single  1.432  0.020  1.432
 A8W  O1   S    single  1.636  0.020  1.636
 A8W  O3   S    deloc   1.466  0.020  1.466
 A8W  S    O4   deloc   1.467  0.020  1.467
 A8W  S    O2   deloc   1.462  0.020  1.462
 A8W  C8   H3   single  0.970  0.020  1.090
 A8W  C6   H18  single  0.930  0.020  1.080
 A8W  C2   H21  single  0.970  0.020  1.090
 A8W  C2   H22  single  0.970  0.020  1.090
 A8W  C4   H24  single  0.970  0.020  1.090
 A8W  C4   H23  single  0.970  0.020  1.090
 A8W  C1   H20  single  0.970  0.020  1.090
 A8W  C1   H19  single  0.970  0.020  1.090
 A8W  C11  H14  single  0.970  0.020  1.090
 A8W  C11  H15  single  0.970  0.020  1.090
 A8W  C12  H12  single  0.970  0.020  1.090
 A8W  C12  H13  single  0.970  0.020  1.090
 A8W  C14  H1   single  0.970  0.020  1.090
 A8W  C15  H11  single  0.970  0.020  1.090
 A8W  C15  H10  single  0.970  0.020  1.090
 A8W  C16  H8   single  0.970  0.020  1.090
 A8W  C16  H9   single  0.970  0.020  1.090
 A8W  C17  H    single  0.970  0.020  1.090
 A8W  C18  H31  single  0.970  0.020  1.090
 A8W  C18  H29  single  0.970  0.020  1.090
 A8W  C18  H30  single  0.970  0.020  1.090
 A8W  C19  H28  single  0.970  0.020  1.090
 A8W  C19  H27  single  0.970  0.020  1.090
 A8W  C19  H26  single  0.970  0.020  1.090
 A8W  C3   H4   single  0.970  0.020  1.090
 A8W  C7   H17  single  0.970  0.020  1.090
 A8W  C7   H16  single  0.970  0.020  1.090
 A8W  C9   H2   single  0.970  0.020  1.090
 A8W  C21  H7   single  0.970  0.020  1.090
 A8W  C21  H5   single  0.970  0.020  1.090
 A8W  C21  H6   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
 A8W  H3   C8   C9   109.39  3.000
 A8W  H3   C8   C7   108.53  3.000
 A8W  C9   C8   C7   109.70  3.000
 A8W  H3   C8   C14  109.12  3.000
 A8W  C7   C8   C14  110.36  3.000
 A8W  C9   C8   C14  109.73  3.000
 A8W  C10  C5   C4   116.91  3.000
 A8W  C4   C5   C6   120.23  3.000
 A8W  C10  C5   C6   122.85  3.000
 A8W  H18  C6   C7   116.56  3.000
 A8W  H18  C6   C5   118.53  3.000
 A8W  C7   C6   C5   124.90  3.000
 A8W  H22  C2   H21  106.86  3.000
 A8W  H22  C2   C3   109.96  3.000
 A8W  H21  C2   C3   109.57  3.000
 A8W  H22  C2   C1   109.61  3.000
 A8W  H21  C2   C1   110.72  3.000
 A8W  C3   C2   C1   110.08  3.000
 A8W  H23  C4   H24  106.90  3.000
 A8W  H23  C4   C3   107.95  3.000
 A8W  H24  C4   C3   109.98  3.000
 A8W  H23  C4   C5   109.97  3.000
 A8W  H24  C4   C5   109.95  3.000
 A8W  C3   C4   C5   111.94  3.000
 A8W  H19  C1   H20  106.21  3.000
 A8W  H19  C1   C10  109.75  3.000
 A8W  H20  C1   C10  108.42  3.000
 A8W  H19  C1   C2   108.97  3.000
 A8W  H20  C1   C2   108.65  3.000
 A8W  C10  C1   C2   114.52  3.000
 A8W  C9   C10  C19  111.71  3.000
 A8W  C19  C10  C1   109.82  3.000
 A8W  C9   C10  C1   108.49  3.000
 A8W  C1   C10  C5   108.41  3.000
 A8W  C19  C10  C5   108.34  3.000
 A8W  C9   C10  C5   110.01  3.000
 A8W  H15  C11  H14  105.58  3.000
 A8W  H15  C11  C9   109.62  3.000
 A8W  H14  C11  C9   110.17  3.000
 A8W  H15  C11  C12  108.39  3.000
 A8W  H14  C11  C12  108.81  3.000
 A8W  C9   C11  C12  113.92  3.000
 A8W  H13  C12  H12  106.57  3.000
 A8W  H13  C12  C13  111.54  3.000
 A8W  H12  C12  C13  108.99  3.000
 A8W  H13  C12  C11  108.75  3.000
 A8W  H12  C12  C11  109.81  3.000
 A8W  C13  C12  C11  111.08  3.000
 A8W  C18  C13  C17  110.17  3.000
 A8W  C18  C13  C14  112.54  3.000
 A8W  C17  C13  C14   99.01  3.000
 A8W  C14  C13  C12  107.73  3.000
 A8W  C18  C13  C12  110.65  3.000
 A8W  C17  C13  C12  116.27  3.000
 A8W  H1   C14  C15  106.80  3.000
 A8W  H1   C14  C13  105.84  3.000
 A8W  C15  C14  C13  104.25  3.000
 A8W  H1   C14  C8   106.15  3.000
 A8W  C15  C14  C8   118.72  3.000
 A8W  C13  C14  C8   114.23  3.000
 A8W  H10  C15  H11  106.65  3.000
 A8W  H10  C15  C16  112.23  3.000
 A8W  H11  C15  C16  111.01  3.000
 A8W  H10  C15  C14  112.28  3.000
 A8W  H11  C15  C14  110.77  3.000
 A8W  C16  C15  C14  104.00  3.000
 A8W  H9   C16  H8   106.60  3.000
 A8W  H9   C16  C17  110.29  3.000
 A8W  H8   C16  C17  110.74  3.000
 A8W  H9   C16  C15  111.89  3.000
 A8W  H8   C16  C15  111.18  3.000
 A8W  C17  C16  C15  106.21  3.000
 A8W  H    C17  C20  106.98  3.000
 A8W  H    C17  C16  109.69  3.000
 A8W  C20  C17  C16  115.18  3.000
 A8W  H    C17  C13  106.35  3.000
 A8W  C16  C17  C13  103.96  3.000
 A8W  C20  C17  C13  114.33  3.000
 A8W  H30  C18  H29  107.27  3.000
 A8W  H30  C18  H31  106.77  3.000
 A8W  H29  C18  H31  107.01  3.000
 A8W  H30  C18  C13  110.94  3.000
 A8W  H29  C18  C13  112.57  3.000
 A8W  H31  C18  C13  111.96  3.000
 A8W  H26  C19  H27  107.92  3.000
 A8W  H26  C19  H28  106.75  3.000
 A8W  H27  C19  H28  106.88  3.000
 A8W  H26  C19  C10  111.77  3.000
 A8W  H27  C19  C10  111.39  3.000
 A8W  H28  C19  C10  111.86  3.000
 A8W  C21  C20  C17  116.20  3.000
 A8W  C17  C20  O    122.63  3.000
 A8W  C21  C20  O    121.15  3.000
 A8W  H4   C3   O1   110.53  3.000
 A8W  H4   C3   C4   109.02  3.000
 A8W  O1   C3   C4   109.42  3.000
 A8W  H4   C3   C2   108.42  3.000
 A8W  O1   C3   C2   108.96  3.000
 A8W  C4   C3   C2   110.48  3.000
 A8W  H16  C7   H17  104.99  3.000
 A8W  H16  C7   C6   109.45  3.000
 A8W  H17  C7   C6   109.27  3.000
 A8W  H16  C7   C8   110.18  3.000
 A8W  H17  C7   C8   109.62  3.000
 A8W  C6   C7   C8   113.02  3.000
 A8W  H2   C9   C11  106.72  3.000
 A8W  H2   C9   C10  106.31  3.000
 A8W  C11  C9   C10  112.92  3.000
 A8W  H2   C9   C8   105.73  3.000
 A8W  C10  C9   C8   112.05  3.000
 A8W  C11  C9   C8   112.49  3.000
 A8W  S    O1   C3   117.91  3.000
 A8W  O4   S    O3   113.40  3.000
 A8W  O4   S    O2   114.46  3.000
 A8W  O3   S    O2   114.63  3.000
 A8W  O2   S    O1   100.86  3.000
 A8W  O4   S    O1   106.11  3.000
 A8W  O3   S    O1   105.72  3.000
 A8W  H6   C21  H5   109.84  3.000
 A8W  H6   C21  H7   108.11  3.000
 A8W  H5   C21  H7   106.53  3.000
 A8W  H6   C21  C20  111.72  3.000
 A8W  H5   C21  C20  112.33  3.000
 A8W  H7   C21  C20  108.07  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
 A8W  Var_01  C5   C6   C7   C8     11.84  30.0  1
 A8W  Var_02  C3   C4   C5   C6   -130.27  30.0  1
 A8W  Var_03  C7   C6   C5   C4   -177.00  30.0  1
 A8W  Var_04  C3   C2   C1   C10   -57.36  30.0  1
 A8W  Var_05  C9   C11  C12  C13   -53.81  30.0  1
 A8W  Var_06  C17  C16  C15  C14     7.05  30.0  1
 A8W  Var_07  O3   S    O1   C3    -61.72  30.0  3
 A8W  Var_08  H7   C21  C20  C17   -83.18  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
 A8W  chir_01  C8   C14  C9   C7   negativ
 A8W  chir_02  C10  C1   C5   C9   negativ
 A8W  chir_03  C13  C12  C14  C17  negativ
 A8W  chir_04  C14  C13  C15  C8   negativ
 A8W  chir_05  C17  C20  C16  C13  negativ
 A8W  chir_06  C3   C2   C4   O1   negativ
 A8W  chir_07  C9   C11  C8   C10  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
 A8W  plan-1  O    0.020
 A8W  plan-1  C17  0.020
 A8W  plan-1  C20  0.020
 A8W  plan-1  C21  0.020

