# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 06:10:42 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: (3beta,5beta,17beta)-androstane-3,17-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@H]2O
#
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
 AON  AON  (3beta,5beta,17beta)-androstane-3,17-diol  ligand  53  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AON
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
 AON  C1    C  CH2   0  -0.430   1.5408  -0.3615  -2.4044
 AON  C10   C  CT    0  -0.043   0.3664   0.2620  -1.6302
 AON  C11   C  CH2   0  -0.448   1.7335   0.3824   0.5578
 AON  C12   C  CH2   0  -0.405   1.8446  -0.0550   2.0216
 AON  C13   C  CT    0  -0.091   0.6006   0.3405   2.8100
 AON  C14   C  CH1   0  -0.178  -0.6389  -0.2169   2.0963
 AON  C15   C  CH2   0  -0.453  -1.7685  -0.0003   3.1034
 AON  C16   C  CH2   0  -0.488  -1.0779  -0.1407   4.4811
 AON  C17   C  CH1   0   0.086   0.4397  -0.2705   4.2108
 AON  C18   C  CH3   0  -0.675   0.5519   1.8636   2.9834
 AON  C19   C  CH3   0  -0.694   0.4050   1.7857  -1.8027
 AON  C2    C  CH2   0  -0.478   1.4171  -0.2061  -3.9179
 AON  C3    C  CH1   0   0.088   0.1127  -0.7956  -4.4341
 AON  C4    C  CH2   0  -0.452  -1.0735  -0.1908  -3.7048
 AON  C5    C  CH1   0  -0.209  -0.9341  -0.3586  -2.1938
 AON  C6    C  CH2   0  -0.417  -2.1713   0.1191  -1.4464
 AON  C7    C  CH2   0  -0.417  -2.0779  -0.2404   0.0290
 AON  C8    C  CH1   0  -0.221  -0.7995   0.2899   0.6707
 AON  C9    C  CH1   0  -0.171   0.4559  -0.1183  -0.1294
 AON  O3    O  OH1   0  -0.680  -0.0635  -0.5845  -5.8224
 AON  O17   O  OH1   0  -0.680   0.8641  -1.6186   4.1885
 AON  HC11  H  HCH2  0   0.215   1.6022  -1.4285  -2.1568
 AON  HC12  H  HCH2  0   0.230   2.4868   0.0801  -2.0841
 AON  H111  H  HCH2  0   0.216   1.7878   1.4723   0.4890
 AON  H112  H  HCH2  0   0.231   2.6104   0.0076   0.0256
 AON  H121  H  HCH2  0   0.213   2.7450   0.3803   2.4674
 AON  H122  H  HCH2  0   0.220   1.9728  -1.1398   2.0546
 AON  H14C  H  HCH1  0   0.209  -0.4858  -1.3026   2.0176
 AON  H151  H  HCH2  0   0.218  -2.2108   0.9929   2.9902
 AON  H152  H  HCH2  0   0.232  -2.5783  -0.7191   2.9738
 AON  H161  H  HCH2  0   0.232  -1.2821   0.7240   5.1146
 AON  H162  H  HCH2  0   0.235  -1.4430  -1.0104   5.0326
 AON  H17C  H  HCH1  0   0.197   1.0217   0.2909   4.9557
 AON  H181  H  HCH3  0   0.233   0.5478   2.4048   2.0379
 AON  H182  H  HCH3  0   0.235  -0.3254   2.1966   3.5393
 AON  H183  H  HCH3  0   0.227   1.4298   2.1997   3.5401
 AON  H191  H  HCH3  0   0.233   0.1589   2.1015  -2.8164
 AON  H192  H  HCH3  0   0.231  -0.2855   2.2995  -1.1343
 AON  H193  H  HCH3  0   0.229   1.4039   2.1701  -1.5888
 AON  HC21  H  HCH2  0   0.230   2.2664  -0.6980  -4.4035
 AON  HC22  H  HCH2  0   0.219   1.4704   0.8507  -4.1997
 AON  HC3   H  HCH1  0   0.179   0.1235  -1.8756  -4.2146
 AON  HC41  H  HCH2  0   0.229  -1.9951  -0.6820  -4.0334
 AON  HC42  H  HCH2  0   0.214  -1.1752   0.8668  -3.9734
 AON  HC5   H  HCH1  0   0.205  -0.8550  -1.4407  -2.0049
 AON  HC61  H  HCH2  0   0.221  -3.0636  -0.3367  -1.8864
 AON  HC62  H  HCH2  0   0.211  -2.2914   1.2015  -1.5657
 AON  HC71  H  HCH2  0   0.200  -2.1115  -1.3319   0.1367
 AON  HC72  H  HCH2  0   0.227  -2.9480   0.1465   0.5667
 AON  HC8   H  HCH1  0   0.205  -0.8717   1.3849   0.6874
 AON  HC9   H  HCH1  0   0.194   0.4913  -1.2192  -0.0992
 AON  HO3   H  HOH1  0   0.444   0.7003  -0.9501  -6.2796
 AON  HO17  H  HOH1  0   0.444   0.6150  -2.0209   5.0256

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
 AON  C1   C10   single  1.539  0.020  1.539
 AON  C1   C2    single  1.526  0.020  1.526
 AON  C1   HC11  single  0.970  0.020  1.090
 AON  C1   HC12  single  0.970  0.020  1.090
 AON  C10  C19   single  1.534  0.020  1.534
 AON  C10  C5    single  1.547  0.020  1.547
 AON  C10  C9    single  1.551  0.020  1.551
 AON  C11  C12   single  1.532  0.020  1.532
 AON  C11  C9    single  1.535  0.020  1.535
 AON  C11  H111  single  0.970  0.020  1.090
 AON  C11  H112  single  0.970  0.020  1.090
 AON  C12  C13   single  1.525  0.020  1.525
 AON  C12  H121  single  0.970  0.020  1.090
 AON  C12  H122  single  0.970  0.020  1.090
 AON  C13  C14   single  1.535  0.020  1.535
 AON  C13  C17   single  1.537  0.020  1.537
 AON  C13  C18   single  1.534  0.020  1.534
 AON  C14  C15   single  1.529  0.020  1.529
 AON  C14  C8    single  1.521  0.020  1.521
 AON  C14  H14C  single  0.970  0.020  1.090
 AON  C15  C16   single  1.548  0.020  1.548
 AON  C15  H151  single  0.970  0.020  1.090
 AON  C15  H152  single  0.970  0.020  1.090
 AON  C16  C17   single  1.547  0.020  1.547
 AON  C16  H161  single  0.970  0.020  1.090
 AON  C16  H162  single  0.970  0.020  1.090
 AON  C17  O17   single  1.413  0.020  1.413
 AON  C17  H17C  single  0.970  0.020  1.090
 AON  C18  H181  single  0.970  0.020  1.090
 AON  C18  H182  single  0.970  0.020  1.090
 AON  C18  H183  single  0.970  0.020  1.090
 AON  C19  H191  single  0.970  0.020  1.090
 AON  C19  H192  single  0.970  0.020  1.090
 AON  C19  H193  single  0.970  0.020  1.090
 AON  C2   C3    single  1.522  0.020  1.522
 AON  C2   HC21  single  0.970  0.020  1.090
 AON  C2   HC22  single  0.970  0.020  1.090
 AON  C3   C4    single  1.518  0.020  1.518
 AON  C3   O3    single  1.415  0.020  1.415
 AON  C3   HC3   single  0.970  0.020  1.090
 AON  C4   C5    single  1.527  0.020  1.527
 AON  C4   HC41  single  0.970  0.020  1.090
 AON  C4   HC42  single  0.970  0.020  1.090
 AON  C5   C6    single  1.522  0.020  1.522
 AON  C5   HC5   single  0.970  0.020  1.090
 AON  C6   C7    single  1.521  0.020  1.521
 AON  C6   HC61  single  0.970  0.020  1.090
 AON  C6   HC62  single  0.970  0.020  1.090
 AON  C7   C8    single  1.526  0.020  1.526
 AON  C7   HC71  single  0.970  0.020  1.090
 AON  C7   HC72  single  0.970  0.020  1.090
 AON  C8   C9    single  1.544  0.020  1.544
 AON  C8   HC8   single  0.970  0.020  1.090
 AON  C9   HC9   single  0.970  0.020  1.090
 AON  O3   HO3   single  0.850  0.020  0.980
 AON  O17  HO17  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
 AON  HC12  C1   HC11  106.18  3.000
 AON  HC12  C1   C2    108.65  3.000
 AON  HC11  C1   C2    109.11  3.000
 AON  HC12  C1   C10   110.48  3.000
 AON  HC11  C1   C10   108.86  3.000
 AON  C2    C1   C10   113.32  3.000
 AON  C9    C10  C5    107.61  3.000
 AON  C9    C10  C19   110.55  3.000
 AON  C5    C10  C19   112.25  3.000
 AON  C9    C10  C1    110.09  3.000
 AON  C5    C10  C1    107.20  3.000
 AON  C19   C10  C1    109.07  3.000
 AON  H112  C11  H111  105.75  3.000
 AON  H112  C11  C9    109.77  3.000
 AON  H111  C11  C9    109.78  3.000
 AON  H112  C11  C12   108.03  3.000
 AON  H111  C11  C12   109.95  3.000
 AON  C9    C11  C12   113.28  3.000
 AON  H122  C12  H121  106.62  3.000
 AON  H122  C12  C13   109.73  3.000
 AON  H121  C12  C13   110.93  3.000
 AON  H122  C12  C11   108.71  3.000
 AON  H121  C12  C11   109.58  3.000
 AON  C13   C12  C11   111.15  3.000
 AON  C18   C13  C17   106.76  3.000
 AON  C18   C13  C14   112.80  3.000
 AON  C17   C13  C14   101.24  3.000
 AON  C18   C13  C12   110.00  3.000
 AON  C17   C13  C12   116.97  3.000
 AON  C14   C13  C12   108.92  3.000
 AON  H14C  C14  C8    106.06  3.000
 AON  H14C  C14  C15   106.85  3.000
 AON  C8    C14  C15   119.48  3.000
 AON  H14C  C14  C13   106.23  3.000
 AON  C8    C14  C13   113.57  3.000
 AON  C15   C14  C13   103.82  3.000
 AON  H152  C15  H151  106.62  3.000
 AON  H152  C15  C16   112.17  3.000
 AON  H151  C15  C16   110.80  3.000
 AON  H152  C15  C14   112.15  3.000
 AON  H151  C15  C14   111.07  3.000
 AON  C16   C15  C14   104.12  3.000
 AON  H162  C16  H161  105.98  3.000
 AON  H162  C16  C17   110.44  3.000
 AON  H161  C16  C17   110.59  3.000
 AON  H162  C16  C15   111.86  3.000
 AON  H161  C16  C15   111.19  3.000
 AON  C17   C16  C15   106.85  3.000
 AON  H17C  C17  O17   109.80  3.000
 AON  H17C  C17  C16   110.98  3.000
 AON  O17   C17  C16   112.17  3.000
 AON  H17C  C17  C13   111.05  3.000
 AON  O17   C17  C13   109.47  3.000
 AON  C16   C17  C13   103.22  3.000
 AON  H183  C18  H182  107.02  3.000
 AON  H183  C18  H181  107.00  3.000
 AON  H182  C18  H181  106.72  3.000
 AON  H183  C18  C13   109.73  3.000
 AON  H182  C18  C13   112.73  3.000
 AON  H181  C18  C13   113.28  3.000
 AON  H193  C19  H192  107.08  3.000
 AON  H193  C19  H191  106.67  3.000
 AON  H192  C19  H191  106.90  3.000
 AON  H193  C19  C10   110.54  3.000
 AON  H192  C19  C10   112.55  3.000
 AON  H191  C19  C10   112.75  3.000
 AON  HC22  C2   HC21  106.36  3.000
 AON  HC22  C2   C3    109.17  3.000
 AON  HC21  C2   C3    109.90  3.000
 AON  HC22  C2   C1    110.46  3.000
 AON  HC21  C2   C1    109.34  3.000
 AON  C3    C2   C1    111.49  3.000
 AON  HC3   C3   O3    110.04  3.000
 AON  HC3   C3   C4    107.60  3.000
 AON  O3    C3   C4    108.33  3.000
 AON  HC3   C3   C2    107.68  3.000
 AON  O3    C3   C2    112.44  3.000
 AON  C4    C3   C2    110.64  3.000
 AON  HC42  C4   HC41  106.35  3.000
 AON  HC42  C4   C5    110.93  3.000
 AON  HC41  C4   C5    108.94  3.000
 AON  HC42  C4   C3    109.83  3.000
 AON  HC41  C4   C3    109.56  3.000
 AON  C5    C4   C3    111.12  3.000
 AON  HC5   C5   C6    106.41  3.000
 AON  HC5   C5   C4    106.52  3.000
 AON  C6    C5   C4    112.16  3.000
 AON  HC5   C5   C10   105.74  3.000
 AON  C6    C5   C10   112.24  3.000
 AON  C4    C5   C10   113.15  3.000
 AON  HC62  C6   HC61  106.16  3.000
 AON  HC62  C6   C7    110.23  3.000
 AON  HC61  C6   C7    109.98  3.000
 AON  HC62  C6   C5    110.22  3.000
 AON  HC61  C6   C5    109.54  3.000
 AON  C7    C6   C5    110.61  3.000
 AON  HC72  C7   HC71  106.21  3.000
 AON  HC72  C7   C8    109.69  3.000
 AON  HC71  C7   C8    109.28  3.000
 AON  HC72  C7   C6    110.14  3.000
 AON  HC71  C7   C6    109.16  3.000
 AON  C8    C7   C6    112.16  3.000
 AON  HC8   C8   C9    108.98  3.000
 AON  HC8   C8   C7    107.34  3.000
 AON  C9    C8   C7    111.81  3.000
 AON  HC8   C8   C14   108.97  3.000
 AON  C9    C8   C14   108.17  3.000
 AON  C7    C8   C14   111.52  3.000
 AON  HC9   C9   C8    106.03  3.000
 AON  HC9   C9   C11   106.68  3.000
 AON  C8    C9   C11   111.01  3.000
 AON  HC9   C9   C10   105.87  3.000
 AON  C8    C9   C10   112.95  3.000
 AON  C11   C9   C10   113.66  3.000
 AON  HO3   O3   C3    108.09  3.000
 AON  HO17  O17  C17   107.91  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
 AON  Var_01  C3   C2   C1   C10  -56.50  30.0  1
 AON  Var_02  C9   C11  C12  C13  -53.84  30.0  1
 AON  Var_03  C17  C16  C15  C14    6.30  30.0  1
 AON  Var_04  C8   C7   C6   C5    54.92  30.0  1

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
 AON  chir_01  C10  C1   C5   C9   negativ
 AON  chir_02  C13  C17  C14  C12  positiv
 AON  chir_03  C14  C13  C15  C8   negativ
 AON  chir_04  C17  O17  C16  C13  positiv
 AON  chir_05  C3   C2   C4   O3   negativ
 AON  chir_06  C5   C6   C4   C10  negativ
 AON  chir_07  C8   C14  C7   C9   positiv
 AON  chir_08  C9   C10  C11  C8   negativ

