# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 17:04:05 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: (8S,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12CC
#
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
 17H  17H  '(8S,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)'  ligand  51  23  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_17H
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
 17H  C2    C  CH2   0  -0.569  -4.0715   1.5235  -1.2882
 17H  C4    C  C1    0  -0.466  -4.3356  -0.7996  -0.3914
 17H  C7    C  CH2   0  -0.436  -0.9771  -2.1770   0.0050
 17H  C6    C  CH2   0  -0.519  -2.4146  -2.0826   0.4877
 17H  C9    C  C     0   0.100  -0.8884   0.3282   0.2529
 17H  C11   C  C1    0  -0.282  -0.0477   1.5212   0.2792
 17H  C1    C  CH2   0  -0.525  -2.9744   1.6768  -0.2416
 17H  C3    C  C     0   0.395  -4.9774   0.3599  -0.9912
 17H  C5    C  C     0   0.189  -3.0402  -0.8118   0.0032
 17H  C8    C  CH1   0  -0.308  -0.1871  -0.9896   0.5268
 17H  C10   C  C     0   0.001  -2.2215   0.3928  -0.0068
 17H  C12   C  C1    0  -0.175   1.2888   1.4998   0.3962
 17H  C13   C  CR5   0  -0.130   2.0529   0.2268   0.5482
 17H  C14   C  CR15  0  -0.230   1.2132  -0.9066  -0.0569
 17H  C15   C  CH2   0  -0.447   2.1533  -2.1020  -0.0032
 17H  C16   C  CH2   0  -0.484   3.5269  -1.4776  -0.3391
 17H  C17   C  CR5   0   0.284   3.3656   0.0729  -0.2720
 17H  C18   C  CH2   0  -0.409   2.3430  -0.0162   2.0588
 17H  C22   C  CH3   0  -0.667   2.6921   1.2181   2.8841
 17H  C20   C  CH2   0  -0.448   3.2465   0.6933  -1.6765
 17H  O3    O  O     0  -0.444  -6.1597   0.3595  -1.2969
 17H  O17   O  OH1   0  -0.682   4.4260   0.7017   0.4174
 17H  H21   H  HCH2  0   0.270  -3.6216   1.3397  -2.2707
 17H  H22   H  HCH2  0   0.265  -4.6567   2.4399  -1.3728
 17H  H4    H  H     0   0.252  -4.9257  -1.7073  -0.3208
 17H  H71   H  HCH2  0   0.229  -0.9481  -2.2003  -1.0893
 17H  H72   H  HCH2  0   0.249  -0.5267  -3.1070   0.3569
 17H  H61   H  HCH2  0   0.257  -3.0040  -2.9412   0.1634
 17H  H62   H  HCH2  0   0.255  -2.4248  -2.0867   1.5839
 17H  H11   H  H     0   0.240  -0.5279   2.4876   0.2021
 17H  H11A  H  HCH2  0   0.257  -2.3174   2.4874  -0.5474
 17H  H12A  H  HCH2  0   0.255  -3.4315   1.9893   0.7040
 17H  H8    H  HCH1  0   0.249  -0.1259  -1.1032   1.6169
 17H  H12   H  H     0   0.258   1.8214   2.4446   0.4266
 17H  H14   H  HCR5  0   0.238   1.0665  -0.6628  -1.1157
 17H  H151  H  HCH2  0   0.239   1.8724  -2.8880  -0.7053
 17H  H152  H  HCH2  0   0.228   2.1568  -2.5527   0.9923
 17H  H161  H  HCH2  0   0.240   3.8648  -1.7908  -1.3282
 17H  H162  H  HCH2  0   0.240   4.2920  -1.8063   0.3664
 17H  H181  H  HCH2  0   0.230   1.4646  -0.4759   2.5173
 17H  H182  H  HCH2  0   0.232   3.1430  -0.7511   2.1678
 17H  H221  H  HCH3  0   0.226   2.9182   0.9226   3.9097
 17H  H222  H  HCH3  0   0.228   3.5583   1.7476   2.4933
 17H  H223  H  HCH3  0   0.217   1.8605   1.9223   2.9292
 17H  H211  H  HCH3  0   0.220   5.3300   1.2342  -2.0665
 17H  H212  H  HCH3  0   0.227   4.8948  -0.3765  -2.6434
 17H  H213  H  HCH3  0   0.241   4.3425   1.0510  -3.4991
 17H  H201  H  HCH2  0   0.231   2.9390   1.7384  -1.5771
 17H  H202  H  HCH2  0   0.226   2.4534   0.1958  -2.2383
 17H  H17   H  HOH1  0   0.445   5.2528   0.4728  -0.0185
 17H  C21   C  CH3   0  -0.693   4.5260   0.6417  -2.5055

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
 17H  C2   C1    single  1.524  0.020  1.524
 17H  C2   C3    single  1.504  0.020  1.504
 17H  C2   H21   single  0.970  0.020  1.090
 17H  C2   H22   single  0.970  0.020  1.090
 17H  C4   C3    single  1.455  0.020  1.455
 17H  C4   C5    double  1.354  0.020  1.354
 17H  C4   H4    single  0.930  0.020  1.080
 17H  C7   C6    single  1.519  0.020  1.519
 17H  C7   C8    single  1.519  0.020  1.519
 17H  C7   H71   single  0.970  0.020  1.090
 17H  C7   H72   single  0.970  0.020  1.090
 17H  C6   C5    single  1.497  0.020  1.497
 17H  C6   H61   single  0.970  0.020  1.090
 17H  C6   H62   single  0.970  0.020  1.090
 17H  C9   C11   single  1.460  0.020  1.460
 17H  C9   C8    single  1.518  0.020  1.518
 17H  C9   C10   double  1.360  0.020  1.360
 17H  C11  C12   double  1.342  0.020  1.342
 17H  C11  H11   single  0.930  0.020  1.080
 17H  C1   C10   single  1.507  0.020  1.507
 17H  C1   H11A  single  0.970  0.020  1.090
 17H  C1   H12A  single  0.970  0.020  1.090
 17H  C3   O3    double  1.221  0.020  1.221
 17H  C5   C10   single  1.457  0.020  1.457
 17H  C8   C14   single  1.519  0.020  1.519
 17H  C8   H8    single  0.970  0.020  1.090
 17H  C12  C13   single  1.493  0.020  1.493
 17H  C12  H12   single  0.930  0.020  1.080
 17H  C13  C14   single  1.535  0.020  1.535
 17H  C13  C17   single  1.556  0.020  1.556
 17H  C13  C18   single  1.557  0.020  1.557
 17H  C14  C15   single  1.522  0.020  1.522
 17H  C14  H14   single  0.970  0.020  1.090
 17H  C15  C16   single  1.546  0.020  1.546
 17H  C15  H151  single  0.970  0.020  1.090
 17H  C15  H152  single  0.970  0.020  1.090
 17H  C16  C17   single  1.560  0.020  1.560
 17H  C16  H161  single  0.970  0.020  1.090
 17H  C16  H162  single  0.970  0.020  1.090
 17H  C17  C20   single  1.540  0.020  1.540
 17H  C17  O17   single  1.412  0.020  1.412
 17H  C18  C22   single  1.525  0.020  1.525
 17H  C18  H181  single  0.970  0.020  1.090
 17H  C18  H182  single  0.970  0.020  1.090
 17H  C22  H221  single  0.970  0.020  1.090
 17H  C22  H222  single  0.970  0.020  1.090
 17H  C22  H223  single  0.970  0.020  1.090
 17H  C21  C20   single  1.525  0.020  1.525
 17H  C21  H211  single  0.970  0.020  1.090
 17H  C21  H212  single  0.970  0.020  1.090
 17H  C21  H213  single  0.970  0.020  1.090
 17H  C20  H201  single  0.970  0.020  1.090
 17H  C20  H202  single  0.970  0.020  1.090
 17H  O17  H17   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
 17H  H22   C2   H21   106.95  3.000
 17H  H22   C2   C3    110.01  3.000
 17H  H21   C2   C3    107.12  3.000
 17H  H22   C2   C1    110.80  3.000
 17H  H21   C2   C1    109.69  3.000
 17H  C3    C2   C1    112.07  3.000
 17H  H4    C4   C5    119.58  3.000
 17H  H4    C4   C3    116.98  3.000
 17H  C5    C4   C3    123.33  3.000
 17H  H72   C7   H71   107.05  3.000
 17H  H72   C7   C8    109.92  3.000
 17H  H71   C7   C8    110.26  3.000
 17H  H72   C7   C6    109.93  3.000
 17H  H71   C7   C6    110.12  3.000
 17H  C8    C7   C6    109.54  3.000
 17H  H62   C6   H61   106.82  3.000
 17H  H62   C6   C5    108.84  3.000
 17H  H61   C6   C5    110.25  3.000
 17H  H62   C6   C7    109.04  3.000
 17H  H61   C6   C7    111.58  3.000
 17H  C5    C6   C7    110.20  3.000
 17H  C10   C9   C8    121.92  3.000
 17H  C10   C9   C11   121.96  3.000
 17H  C8    C9   C11   116.12  3.000
 17H  H11   C11  C12   117.55  3.000
 17H  H11   C11  C9    118.24  3.000
 17H  C12   C11  C9    124.21  3.000
 17H  H12A  C1   H11A  106.39  3.000
 17H  H12A  C1   C10   108.48  3.000
 17H  H11A  C1   C10   112.15  3.000
 17H  H12A  C1   C2    108.72  3.000
 17H  H11A  C1   C2    108.48  3.000
 17H  C10   C1   C2    112.40  3.000
 17H  O3    C3   C4    122.02  3.000
 17H  O3    C3   C2    122.27  3.000
 17H  C4    C3   C2    115.61  3.000
 17H  C10   C5   C6    118.00  3.000
 17H  C10   C5   C4    121.88  3.000
 17H  C6    C5   C4    120.12  3.000
 17H  H8    C8   C14   109.62  3.000
 17H  H8    C8   C9    107.15  3.000
 17H  C14   C8   C9    108.01  3.000
 17H  H8    C8   C7    106.81  3.000
 17H  C14   C8   C7    112.96  3.000
 17H  C9    C8   C7    112.12  3.000
 17H  C5    C10  C1    115.15  3.000
 17H  C5    C10  C9    120.70  3.000
 17H  C1    C10  C9    124.06  3.000
 17H  H12   C12  C13   119.24  3.000
 17H  H12   C12  C11   118.52  3.000
 17H  C13   C12  C11   122.17  3.000
 17H  C18   C13  C17   109.81  3.000
 17H  C18   C13  C14   111.66  3.000
 17H  C17   C13  C14   100.41  3.000
 17H  C18   C13  C12   109.10  3.000
 17H  C17   C13  C12   117.56  3.000
 17H  C14   C13  C12   108.03  3.000
 17H  H14   C14  C15   106.94  3.000
 17H  H14   C14  C13   106.84  3.000
 17H  C15   C14  C13   103.19  3.000
 17H  H14   C14  C8    105.06  3.000
 17H  C15   C14  C8    120.86  3.000
 17H  C13   C14  C8    113.15  3.000
 17H  H152  C15  H151  106.87  3.000
 17H  H152  C15  C16   111.20  3.000
 17H  H151  C15  C16   112.34  3.000
 17H  H152  C15  C14   110.99  3.000
 17H  H151  C15  C14   112.60  3.000
 17H  C16   C15  C14   102.94  3.000
 17H  H162  C16  H161  106.41  3.000
 17H  H162  C16  C17   110.12  3.000
 17H  H161  C16  C17   110.87  3.000
 17H  H162  C16  C15   111.15  3.000
 17H  H161  C16  C15   110.87  3.000
 17H  C17   C16  C15   107.47  3.000
 17H  O17   C17  C20   108.90  3.000
 17H  O17   C17  C16   112.69  3.000
 17H  C20   C17  C16   111.66  3.000
 17H  O17   C17  C13   109.40  3.000
 17H  C20   C17  C13   112.07  3.000
 17H  C16   C17  C13   102.02  3.000
 17H  H182  C18  H181  105.32  3.000
 17H  H182  C18  C22   108.84  3.000
 17H  H181  C18  C22   107.31  3.000
 17H  H182  C18  C13   109.77  3.000
 17H  H181  C18  C13   108.84  3.000
 17H  C22   C18  C13   116.18  3.000
 17H  H223  C22  H222  107.92  3.000
 17H  H223  C22  H221  107.10  3.000
 17H  H222  C22  H221  107.72  3.000
 17H  H223  C22  C18   111.74  3.000
 17H  H222  C22  C18   112.45  3.000
 17H  H221  C22  C18   109.69  3.000
 17H  H202  C20  H201  106.13  3.000
 17H  H202  C20  C21   108.32  3.000
 17H  H201  C20  C21   108.51  3.000
 17H  H202  C20  C17   109.99  3.000
 17H  H201  C20  C17   108.89  3.000
 17H  C21   C20  C17   114.65  3.000
 17H  H17   O17  C17   108.54  3.000
 17H  H213  C21  H212  106.97  3.000
 17H  H213  C21  H211  106.67  3.000
 17H  H212  C21  H211  107.96  3.000
 17H  H213  C21  C20   109.96  3.000
 17H  H212  C21  C20   112.55  3.000
 17H  H211  C21  C20   112.40  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
 17H  Var_01  C9    C10  C1   C2    143.89  30.0  1
 17H  Var_02  C5    C4   C3   C2      6.23  30.0  1
 17H  Var_03  C1    C2   C3   C4    -35.18  30.0  1
 17H  Var_04  C7    C6   C5   C4    142.01  30.0  1
 17H  Var_05  C3    C4   C5   C6   -173.99  30.0  1
 17H  Var_06  C13   C12  C11  C9     -1.62  30.0  1
 17H  Var_07  C10   C1   C2   C3     51.60  30.0  1
 17H  Var_08  C8    C7   C6   C5     59.37  30.0  1
 17H  Var_09  C12   C11  C9   C8      6.77  30.0  1
 17H  Var_10  C17   C16  C15  C14    11.74  30.0  1
 17H  Var_11  H221  C22  C18  C13  -177.44  30.0  3
 17H  Var_12  H211  C21  C20  C17   -64.32  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
 17H  chir_01  C8   C7   C9   C14  positiv
 17H  chir_02  C13  C14  C17  C12  negativ
 17H  chir_03  C14  C15  C13  C8   positiv
 17H  chir_04  C17  C20  C16  C13  positiv

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
 17H  plan-1  C2  0.020
 17H  plan-1  C4  0.020
 17H  plan-1  C3  0.020
 17H  plan-1  O3  0.020

