# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 02:50:55 2021
#   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  59  27  .  2022-07-24  2022-11-17
;
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  -0.249  6.3573  -17.7885  232.9968
 A8W  C5   C  C     0   0.197  7.3826  -16.9062  235.5277
 A8W  C6   C  C1    0  -0.322  6.9188  -18.1498  235.4180
 A8W  C2   C  CH2   0  -0.459  7.5457  -14.0991  236.3028
 A8W  C4   C  CH2   0  -0.523  8.1311  -16.4870  236.7678
 A8W  O    O  O     0  -0.404  4.4299  -16.4881  228.0074
 A8W  C1   C  CH2   0  -0.444  6.7170  -14.5533  235.1049
 A8W  C10  C  CT    0  -0.124  7.2096  -15.8567  234.4412
 A8W  C11  C  CH2   0  -0.455  6.0054  -15.3758  232.2183
 A8W  C12  C  CH2   0  -0.404  5.0021  -15.8514  231.1668
 A8W  C13  C  CT    0  -0.040  5.3430  -17.2613  230.6978
 A8W  C14  C  CH1   0  -0.179  5.3418  -18.1710  231.9350
 A8W  C15  C  CH2   0  -0.439  5.3814  -19.5876  231.3628
 A8W  C16  C  CH2   0  -0.454  4.6039  -19.4836  230.0305
 A8W  C17  C  CH1   0  -0.358  4.2643  -17.9787  229.8714
 A8W  C18  C  CH3   0  -0.683  6.6938  -17.2891  229.9719
 A8W  C19  C  CH3   0  -0.676  8.5700  -15.6147  233.7655
 A8W  C20  C  C     0   0.410  4.0082  -17.5324  228.4557
 A8W  C3   C  CH1   0   0.032  7.5677  -15.1996  237.3370
 A8W  C7   C  CH2   0  -0.452  6.2264  -18.6959  234.2143
 A8W  C9   C  CH1   0  -0.183  6.1429  -16.3246  233.4187
 A8W  O1   O  OC2   0  -0.588  8.4323  -14.7671  238.4366
 A8W  O2   O  OS    0  -0.637  7.2578  -16.1768  240.1173
 A8W  O3   O  OS    0  -0.624  9.1219  -14.6150  240.7221
 A8W  O4   O  OS    0  -0.707  6.8474  -13.8208  240.0951
 A8W  S    S  S     0   1.652  7.9647  -14.9371  239.9318
 A8W  C21  C  CH3   0  -0.780  3.1370  -18.4436  227.6313
 A8W  H3   H  HCH1  0   0.218  7.3691  -17.9132  232.5932
 A8W  H18  H  H     0   0.227  7.0547  -18.8335  236.2517
 A8W  H21  H  HCH2  0   0.241  8.5668  -13.8533  235.9992
 A8W  H22  H  HCH2  0   0.255  7.1088  -13.1911  236.7244
 A8W  H24  H  HCH2  0   0.260  8.0874  -17.2816  237.5149
 A8W  H23  H  HCH2  0   0.249  9.1897  -16.3248  236.5354
 A8W  H20  H  HCH2  0   0.248  6.7012  -13.7465  234.3705
 A8W  H19  H  HCH2  0   0.232  5.6796  -14.6928  235.4288
 A8W  H14  H  HCH2  0   0.225  6.9762  -15.2400  231.7355
 A8W  H15  H  HCH2  0   0.236  5.7056  -14.3847  232.5662
 A8W  H12  H  HCH2  0   0.228  4.9917  -15.1476  230.3321
 A8W  H13  H  HCH2  0   0.209  3.9908  -15.8543  231.5908
 A8W  H1   H  HCH1  0   0.211  4.3521  -18.0438  232.4024
 A8W  H11  H  HCH2  0   0.237  4.9334  -20.3159  232.0401
 A8W  H10  H  HCH2  0   0.224  6.4115  -19.9098  231.1902
 A8W  H8   H  HCH2  0   0.246  3.7031  -20.0972  230.0346
 A8W  H9   H  HCH2  0   0.236  5.2146  -19.8374  229.1971
 A8W  H    H  HCH1  0   0.274  3.3010  -17.8066  230.3763
 A8W  H31  H  HCH3  0   0.228  7.5195  -17.0413  230.6387
 A8W  H29  H  HCH3  0   0.231  6.9164  -18.2707  229.5505
 A8W  H30  H  HCH3  0   0.239  6.7126  -16.5701  229.1541
 A8W  H28  H  HCH3  0   0.236  9.3747  -15.4996  234.4915
 A8W  H27  H  HCH3  0   0.235  8.8447  -16.4508  233.1205
 A8W  H26  H  HCH3  0   0.231  8.5599  -14.7100  233.1559
 A8W  H4   H  HCH1  0   0.261  6.5537  -15.3693  237.7118
 A8W  H17  H  HCH2  0   0.226  5.1651  -18.8570  234.4461
 A8W  H16  H  HCH2  0   0.241  6.6239  -19.6903  233.9886
 A8W  H2   H  HCH1  0   0.209  5.1793  -16.3106  233.9515
 A8W  H7   H  HCH3  0   0.259  2.8529  -17.9752  226.6911
 A8W  H5   H  HCH3  0   0.268  3.6672  -19.3729  227.4140
 A8W  H6   H  HCH3  0   0.261  2.2385  -18.7219  228.1842
 A8W  H25  H  H     0   0.510  7.2166  -12.9210  240.1067

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  1.506  0.020  1.506
 A8W  O    C20  double  1.212  0.020  1.212
 A8W  C20  C17  single  1.506  0.020  1.506
 A8W  C17  C16  single  1.551  0.020  1.551
 A8W  C17  C13  single  1.537  0.020  1.537
 A8W  C18  C13  single  1.534  0.020  1.534
 A8W  C16  C15  single  1.546  0.020  1.546
 A8W  C13  C12  single  1.524  0.020  1.524
 A8W  C13  C14  single  1.536  0.020  1.536
 A8W  C12  C11  single  1.529  0.020  1.529
 A8W  C15  C14  single  1.528  0.020  1.528
 A8W  C14  C8   single  1.518  0.020  1.518
 A8W  C11  C9   single  1.536  0.020  1.536
 A8W  C8   C9   single  1.538  0.020  1.538
 A8W  C8   C7   single  1.524  0.020  1.524
 A8W  C9   C10  single  1.550  0.020  1.550
 A8W  C19  C10  single  1.538  0.020  1.538
 A8W  C7   C6   single  1.492  0.020  1.492
 A8W  C10  C1   single  1.543  0.020  1.543
 A8W  C10  C5   single  1.520  0.020  1.520
 A8W  C1   C2   single  1.526  0.020  1.526
 A8W  C6   C5   double  1.332  0.020  1.332
 A8W  C5   C4   single  1.508  0.020  1.508
 A8W  C2   C3   single  1.510  0.020  1.510
 A8W  C4   C3   single  1.516  0.020  1.516
 A8W  C3   O1   single  1.464  0.020  1.464
 A8W  O1   S    single  1.576  0.020  1.576
 A8W  O3   S    double  1.438  0.020  1.438
 A8W  S    O4   single  1.588  0.020  1.588
 A8W  S    O2   double  1.439  0.020  1.439
 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
 A8W  O4   H25  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
 A8W  H3   C8   C9   109.74  3.000
 A8W  H3   C8   C7   107.79  3.000
 A8W  C9   C8   C7   109.60  3.000
 A8W  H3   C8   C14  109.34  3.000
 A8W  C7   C8   C14  110.56  3.000
 A8W  C9   C8   C14  109.78  3.000
 A8W  C10  C5   C4   116.89  3.000
 A8W  C4   C5   C6   120.01  3.000
 A8W  C10  C5   C6   123.10  3.000
 A8W  H18  C6   C7   116.53  3.000
 A8W  H18  C6   C5   118.73  3.000
 A8W  C7   C6   C5   124.73  3.000
 A8W  H22  C2   H21  107.09  3.000
 A8W  H22  C2   C3   110.32  3.000
 A8W  H21  C2   C3   109.90  3.000
 A8W  H22  C2   C1   109.46  3.000
 A8W  H21  C2   C1   110.86  3.000
 A8W  C3   C2   C1   109.18  3.000
 A8W  H23  C4   H24  106.95  3.000
 A8W  H23  C4   C3   108.23  3.000
 A8W  H24  C4   C3   110.26  3.000
 A8W  H23  C4   C5   110.26  3.000
 A8W  H24  C4   C5   109.91  3.000
 A8W  C3   C4   C5   111.12  3.000
 A8W  H19  C1   H20  106.22  3.000
 A8W  H19  C1   C10  108.78  3.000
 A8W  H20  C1   C10  109.86  3.000
 A8W  H19  C1   C2   108.66  3.000
 A8W  H20  C1   C2   108.43  3.000
 A8W  C10  C1   C2   114.56  3.000
 A8W  C9   C10  C19  111.49  3.000
 A8W  C19  C10  C1   109.78  3.000
 A8W  C9   C10  C1   108.60  3.000
 A8W  C1   C10  C5   108.18  3.000
 A8W  C19  C10  C5   108.78  3.000
 A8W  C9   C10  C5   109.96  3.000
 A8W  H15  C11  H14  105.78  3.000
 A8W  H15  C11  C9   109.64  3.000
 A8W  H14  C11  C9   110.03  3.000
 A8W  H15  C11  C12  108.73  3.000
 A8W  H14  C11  C12  108.52  3.000
 A8W  C9   C11  C12  113.82  3.000
 A8W  H13  C12  H12  106.76  3.000
 A8W  H13  C12  C13  108.83  3.000
 A8W  H12  C12  C13  111.30  3.000
 A8W  H13  C12  C11  109.88  3.000
 A8W  H12  C12  C11  109.36  3.000
 A8W  C13  C12  C11  110.64  3.000
 A8W  C18  C13  C17  110.81  3.000
 A8W  C18  C13  C14  111.79  3.000
 A8W  C17  C13  C14   98.99  3.000
 A8W  C14  C13  C12  107.45  3.000
 A8W  C18  C13  C12  111.05  3.000
 A8W  C17  C13  C12  116.12  3.000
 A8W  H1   C14  C15  106.80  3.000
 A8W  H1   C14  C13  105.91  3.000
 A8W  C15  C14  C13  104.33  3.000
 A8W  H1   C14  C8   105.96  3.000
 A8W  C15  C14  C8   118.56  3.000
 A8W  C13  C14  C8   114.44  3.000
 A8W  H10  C15  H11  106.76  3.000
 A8W  H10  C15  C16  110.95  3.000
 A8W  H11  C15  C16  111.93  3.000
 A8W  H10  C15  C14  110.90  3.000
 A8W  H11  C15  C14  112.07  3.000
 A8W  C16  C15  C14  104.31  3.000
 A8W  H9   C16  H8   106.42  3.000
 A8W  H9   C16  C17  111.01  3.000
 A8W  H8   C16  C17  111.44  3.000
 A8W  H9   C16  C15  110.77  3.000
 A8W  H8   C16  C15  111.99  3.000
 A8W  C17  C16  C15  105.29  3.000
 A8W  H    C17  C20  103.64  3.000
 A8W  H    C17  C16  107.24  3.000
 A8W  C20  C17  C16  114.90  3.000
 A8W  H    C17  C13  107.13  3.000
 A8W  C16  C17  C13  104.13  3.000
 A8W  C20  C17  C13  119.11  3.000
 A8W  H30  C18  H29  107.48  3.000
 A8W  H30  C18  H31  107.23  3.000
 A8W  H29  C18  H31  106.63  3.000
 A8W  H30  C18  C13  111.02  3.000
 A8W  H29  C18  C13  112.25  3.000
 A8W  H31  C18  C13  111.94  3.000
 A8W  H26  C19  H27  107.91  3.000
 A8W  H26  C19  H28  106.95  3.000
 A8W  H27  C19  H28  106.79  3.000
 A8W  H26  C19  C10  111.58  3.000
 A8W  H27  C19  C10  111.21  3.000
 A8W  H28  C19  C10  112.15  3.000
 A8W  C21  C20  C17  115.69  3.000
 A8W  C17  C20  O    122.93  3.000
 A8W  C21  C20  O    121.33  3.000
 A8W  H4   C3   O1   109.62  3.000
 A8W  H4   C3   C4   109.95  3.000
 A8W  O1   C3   C4   108.26  3.000
 A8W  H4   C3   C2   109.51  3.000
 A8W  O1   C3   C2   107.92  3.000
 A8W  C4   C3   C2   111.53  3.000
 A8W  H16  C7   H17  105.14  3.000
 A8W  H16  C7   C6   109.29  3.000
 A8W  H17  C7   C6   109.38  3.000
 A8W  H16  C7   C8   110.19  3.000
 A8W  H17  C7   C8   109.82  3.000
 A8W  C6   C7   C8   112.75  3.000
 A8W  H2   C9   C11  106.97  3.000
 A8W  H2   C9   C10  106.21  3.000
 A8W  C11  C9   C10  112.99  3.000
 A8W  H2   C9   C8   105.47  3.000
 A8W  C10  C9   C8   111.86  3.000
 A8W  C11  C9   C8   112.70  3.000
 A8W  S    O1   C3   120.37  3.000
 A8W  H25  O4   S    112.61  3.000
 A8W  O4   S    O3   110.63  3.000
 A8W  O4   S    O2   104.28  3.000
 A8W  O3   S    O2   121.16  3.000
 A8W  O2   S    O1   111.16  3.000
 A8W  O4   S    O1   103.32  3.000
 A8W  O3   S    O1   104.98  3.000
 A8W  H6   C21  H5   106.48  3.000
 A8W  H6   C21  H7   109.43  3.000
 A8W  H5   C21  H7   108.74  3.000
 A8W  H6   C21  C20  110.69  3.000
 A8W  H5   C21  C20  110.06  3.000
 A8W  H7   C21  C20  111.32  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  C7   C6   C5   C4   -176.79   0.0  0
 A8W  Var_02  C5   C6   C7   C8     12.34  30.0  1
 A8W  Var_03  C3   C4   C5   C6   -129.53  30.0  1
 A8W  Var_04  C3   C2   C1   C10   -57.45  30.0  1
 A8W  Var_05  C9   C11  C12  C13   -54.82  30.0  1
 A8W  Var_06  C17  C16  C15  C14     4.39  30.0  1
 A8W  Var_07  O3   S    O1   C3    171.13  30.0  3
 A8W  Var_08  H7   C21  C20  C17   169.86  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
 A8W  plan-2  C5   0.020
 A8W  plan-2  C6   0.020
 A8W  plan-2  C4   0.020
 A8W  plan-2  C10  0.020
 A8W  plan-2  C7   0.020
 A8W  plan-2  H18  0.020

