# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 06:54:47 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: (3alpha,5beta,8alpha,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
 AOM  AOM  (3alpha,5beta,8alpha,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 GRAND
;

data_comp_AOM
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
 AOM  C1    C  CH2   0  -0.429   1.4705  -0.5284  -2.4344
 AOM  C10   C  CT    0  -0.043   0.3778   0.1941  -1.6273
 AOM  C11   C  CH2   0  -0.450   1.7208  -0.0345   0.5669
 AOM  C12   C  CH2   0  -0.399   1.7405  -0.5444   2.0106
 AOM  C13   C  CT    0  -0.102   0.5594  -0.0005   2.8060
 AOM  C14   C  CH1   0  -0.187  -0.7324  -0.3526   2.0570
 AOM  C15   C  CH2   0  -0.447  -1.8448  -0.0498   3.0658
 AOM  C16   C  CH2   0  -0.488  -1.1950  -0.3487   4.4367
 AOM  C17   C  CH1   0   0.102   0.2760  -0.7077   4.1336
 AOM  C18   C  CH3   0  -0.669   0.7190   1.5056   3.0370
 AOM  C19   C  CH3   0  -0.695   0.6163   1.7085  -1.7021
 AOM  C2    C  CH2   0  -0.480   1.3957  -0.2495  -3.9335
 AOM  C3    C  CH1   0   0.088   0.0322  -0.6190  -4.5009
 AOM  C4    C  CH2   0  -0.452  -1.0755   0.0838  -3.7362
 AOM  C5    C  CH1   0  -0.211  -0.9853  -0.2086  -2.2404
 AOM  C6    C  CH2   0  -0.415  -2.1595   0.3806  -1.4707
 AOM  C7    C  CH2   0  -0.417  -2.1333  -0.0745  -0.0191
 AOM  C8    C  CH1   0  -0.222  -0.8047   0.2421   0.6606
 AOM  C9    C  CH1   0  -0.171   0.3914  -0.2935  -0.1558
 AOM  O3    O  OH1   0  -0.680  -0.0917  -0.2828  -5.8701
 AOM  O17   O  OH1   0  -0.676   1.1906  -0.3413   5.1382
 AOM  HC11  H  HCH2  0   0.214   1.3810  -1.6084  -2.2647
 AOM  HC12  H  HCH2  0   0.230   2.4626  -0.2450  -2.0766
 AOM  H111  H  HCH2  0   0.217   1.9432   1.0360   0.5566
 AOM  H112  H  HCH2  0   0.232   2.5374  -0.5116   0.0212
 AOM  H121  H  HCH2  0   0.220   2.6905  -0.2719   2.4803
 AOM  H122  H  HCH2  0   0.209   1.6950  -1.6399   2.0108
 AOM  H14C  H  HCH1  0   0.208  -0.7205  -1.4457   1.9226
 AOM  H151  H  HCH2  0   0.220  -2.1602   0.9951   3.0026
 AOM  H152  H  HCH2  0   0.231  -2.7334  -0.6559   2.8846
 AOM  H161  H  HCH2  0   0.227  -1.2297   0.5283   5.0869
 AOM  H162  H  HCH2  0   0.232  -1.7017  -1.1562   4.9680
 AOM  H17C  H  HCH1  0   0.193   0.3422  -1.7909   3.9448
 AOM  H181  H  HCH3  0   0.227   0.7877   2.0608   2.1018
 AOM  H182  H  HCH3  0   0.230  -0.1123   1.9350   3.5977
 AOM  H183  H  HCH3  0   0.230   1.6310   1.7113   3.5987
 AOM  H191  H  HCH3  0   0.233   0.4125   2.1114  -2.6939
 AOM  H192  H  HCH3  0   0.232  -0.0064   2.2652  -1.0022
 AOM  H193  H  HCH3  0   0.229   1.6551   1.9490  -1.4706
 AOM  HC21  H  HCH2  0   0.230   2.1789  -0.8178  -4.4462
 AOM  HC22  H  HCH2  0   0.220   1.5977   0.8070  -4.1359
 AOM  HC3   H  HCH1  0   0.179  -0.1036  -1.7045  -4.3641
 AOM  HC41  H  HCH2  0   0.229  -2.0485  -0.2528  -4.1083
 AOM  HC42  H  HCH2  0   0.214  -1.0273   1.1621  -3.9208
 AOM  HC5   H  HCH1  0   0.206  -1.0542  -1.3013  -2.1262
 AOM  HC61  H  HCH2  0   0.221  -3.0975   0.0682  -1.9397
 AOM  HC62  H  HCH2  0   0.211  -2.1392   1.4746  -1.5287
 AOM  HC71  H  HCH2  0   0.201  -2.3069  -1.1574   0.0201
 AOM  HC72  H  HCH2  0   0.228  -2.9541   0.3869   0.5371
 AOM  HC8   H  HCH1  0   0.208  -0.7280   1.3335   0.7425
 AOM  HC9   H  HCH1  0   0.195   0.2611  -1.3869  -0.2028
 AOM  HO3   H  HOH1  0   0.444   0.6272  -0.7073  -6.3487
 AOM  HO17  H  HOH1  0   0.447   0.9766  -0.8386   5.9332

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
 AOM  C1   C10   single  1.539  0.020  1.539
 AOM  C1   C2    single  1.527  0.020  1.527
 AOM  C1   HC11  single  0.970  0.020  1.090
 AOM  C1   HC12  single  0.970  0.020  1.090
 AOM  C10  C19   single  1.535  0.020  1.535
 AOM  C10  C5    single  1.548  0.020  1.548
 AOM  C10  C9    single  1.550  0.020  1.550
 AOM  C11  C12   single  1.531  0.020  1.531
 AOM  C11  C9    single  1.535  0.020  1.535
 AOM  C11  H111  single  0.970  0.020  1.090
 AOM  C11  H112  single  0.970  0.020  1.090
 AOM  C12  C13   single  1.524  0.020  1.524
 AOM  C12  H121  single  0.970  0.020  1.090
 AOM  C12  H122  single  0.970  0.020  1.090
 AOM  C13  C14   single  1.534  0.020  1.534
 AOM  C13  C17   single  1.531  0.020  1.531
 AOM  C13  C18   single  1.532  0.020  1.532
 AOM  C14  C15   single  1.532  0.020  1.532
 AOM  C14  C8    single  1.520  0.020  1.520
 AOM  C14  H14C  single  0.970  0.020  1.090
 AOM  C15  C16   single  1.546  0.020  1.546
 AOM  C15  H151  single  0.970  0.020  1.090
 AOM  C15  H152  single  0.970  0.020  1.090
 AOM  C16  C17   single  1.544  0.020  1.544
 AOM  C16  H161  single  0.970  0.020  1.090
 AOM  C16  H162  single  0.970  0.020  1.090
 AOM  C17  O17   single  1.407  0.020  1.407
 AOM  C17  H17C  single  0.970  0.020  1.090
 AOM  C18  H181  single  0.970  0.020  1.090
 AOM  C18  H182  single  0.970  0.020  1.090
 AOM  C18  H183  single  0.970  0.020  1.090
 AOM  C19  H191  single  0.970  0.020  1.090
 AOM  C19  H192  single  0.970  0.020  1.090
 AOM  C19  H193  single  0.970  0.020  1.090
 AOM  C2   C3    single  1.522  0.020  1.522
 AOM  C2   HC21  single  0.970  0.020  1.090
 AOM  C2   HC22  single  0.970  0.020  1.090
 AOM  C3   C4    single  1.519  0.020  1.519
 AOM  C3   O3    single  1.415  0.020  1.415
 AOM  C3   HC3   single  0.970  0.020  1.090
 AOM  C4   C5    single  1.527  0.020  1.527
 AOM  C4   HC41  single  0.970  0.020  1.090
 AOM  C4   HC42  single  0.970  0.020  1.090
 AOM  C5   C6    single  1.523  0.020  1.523
 AOM  C5   HC5   single  0.970  0.020  1.090
 AOM  C6   C7    single  1.522  0.020  1.522
 AOM  C6   HC61  single  0.970  0.020  1.090
 AOM  C6   HC62  single  0.970  0.020  1.090
 AOM  C7   C8    single  1.526  0.020  1.526
 AOM  C7   HC71  single  0.970  0.020  1.090
 AOM  C7   HC72  single  0.970  0.020  1.090
 AOM  C8   C9    single  1.544  0.020  1.544
 AOM  C8   HC8   single  0.970  0.020  1.090
 AOM  C9   HC9   single  0.970  0.020  1.090
 AOM  O3   HO3   single  0.850  0.020  0.980
 AOM  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
 AOM  HC12  C1   HC11  106.20  3.000
 AOM  HC12  C1   C2    108.59  3.000
 AOM  HC11  C1   C2    109.13  3.000
 AOM  HC12  C1   C10   110.57  3.000
 AOM  HC11  C1   C10   108.86  3.000
 AOM  C2    C1   C10   113.23  3.000
 AOM  C9    C10  C5    107.57  3.000
 AOM  C9    C10  C19   110.81  3.000
 AOM  C5    C10  C19   111.97  3.000
 AOM  C9    C10  C1    110.12  3.000
 AOM  C5    C10  C1    107.18  3.000
 AOM  C19   C10  C1    109.11  3.000
 AOM  H112  C11  H111  105.72  3.000
 AOM  H112  C11  C9    109.80  3.000
 AOM  H111  C11  C9    109.69  3.000
 AOM  H112  C11  C12   108.43  3.000
 AOM  H111  C11  C12   109.40  3.000
 AOM  C9    C11  C12   113.50  3.000
 AOM  H122  C12  H121  106.55  3.000
 AOM  H122  C12  C13   108.92  3.000
 AOM  H121  C12  C13   111.09  3.000
 AOM  H122  C12  C11   109.41  3.000
 AOM  H121  C12  C11   109.45  3.000
 AOM  C13   C12  C11   111.30  3.000
 AOM  C18   C13  C17   110.04  3.000
 AOM  C18   C13  C14   112.76  3.000
 AOM  C17   C13  C14    99.29  3.000
 AOM  C18   C13  C12   110.41  3.000
 AOM  C17   C13  C12   115.55  3.000
 AOM  C14   C13  C12   108.41  3.000
 AOM  H14C  C14  C8    106.07  3.000
 AOM  H14C  C14  C15   106.52  3.000
 AOM  C8    C14  C15   119.55  3.000
 AOM  H14C  C14  C13   106.15  3.000
 AOM  C8    C14  C13   113.51  3.000
 AOM  C15   C14  C13   104.16  3.000
 AOM  H152  C15  H151  106.65  3.000
 AOM  H152  C15  C16   112.47  3.000
 AOM  H151  C15  C16   110.93  3.000
 AOM  H152  C15  C14   111.86  3.000
 AOM  H151  C15  C14   111.12  3.000
 AOM  C16   C15  C14   103.91  3.000
 AOM  H162  C16  H161  106.83  3.000
 AOM  H162  C16  C17   111.46  3.000
 AOM  H161  C16  C17   109.49  3.000
 AOM  H162  C16  C15   112.30  3.000
 AOM  H161  C16  C15   111.05  3.000
 AOM  C17   C16  C15   105.74  3.000
 AOM  H17C  C17  O17   109.83  3.000
 AOM  H17C  C17  C16   108.63  3.000
 AOM  O17   C17  C16   114.74  3.000
 AOM  H17C  C17  C13   107.13  3.000
 AOM  O17   C17  C13   112.25  3.000
 AOM  C16   C17  C13   103.84  3.000
 AOM  H183  C18  H182  107.35  3.000
 AOM  H183  C18  H181  107.04  3.000
 AOM  H182  C18  H181  106.78  3.000
 AOM  H183  C18  C13   110.50  3.000
 AOM  H182  C18  C13   112.65  3.000
 AOM  H181  C18  C13   112.21  3.000
 AOM  H193  C19  H192  107.16  3.000
 AOM  H193  C19  H191  106.84  3.000
 AOM  H192  C19  H191  106.79  3.000
 AOM  H193  C19  C10   110.80  3.000
 AOM  H192  C19  C10   112.58  3.000
 AOM  H191  C19  C10   112.34  3.000
 AOM  HC22  C2   HC21  106.40  3.000
 AOM  HC22  C2   C3    109.31  3.000
 AOM  HC21  C2   C3    109.88  3.000
 AOM  HC22  C2   C1    110.42  3.000
 AOM  HC21  C2   C1    109.26  3.000
 AOM  C3    C2   C1    111.44  3.000
 AOM  HC3   C3   O3    110.07  3.000
 AOM  HC3   C3   C4    107.66  3.000
 AOM  O3    C3   C4    108.26  3.000
 AOM  HC3   C3   C2    107.64  3.000
 AOM  O3    C3   C2    112.42  3.000
 AOM  C4    C3   C2    110.69  3.000
 AOM  HC42  C4   HC41  106.53  3.000
 AOM  HC42  C4   C5    110.56  3.000
 AOM  HC41  C4   C5    109.07  3.000
 AOM  HC42  C4   C3    109.80  3.000
 AOM  HC41  C4   C3    109.56  3.000
 AOM  C5    C4   C3    111.20  3.000
 AOM  HC5   C5   C6    106.46  3.000
 AOM  HC5   C5   C4    106.75  3.000
 AOM  C6    C5   C4    112.06  3.000
 AOM  HC5   C5   C10   105.80  3.000
 AOM  C6    C5   C10   112.22  3.000
 AOM  C4    C5   C10   112.97  3.000
 AOM  HC62  C6   HC61  106.15  3.000
 AOM  HC62  C6   C7    110.41  3.000
 AOM  HC61  C6   C7    109.77  3.000
 AOM  HC62  C6   C5    110.20  3.000
 AOM  HC61  C6   C5    109.51  3.000
 AOM  C7    C6   C5    110.69  3.000
 AOM  HC72  C7   HC71  106.23  3.000
 AOM  HC72  C7   C8    109.85  3.000
 AOM  HC71  C7   C8    109.07  3.000
 AOM  HC72  C7   C6    110.25  3.000
 AOM  HC71  C7   C6    109.06  3.000
 AOM  C8    C7   C6    112.21  3.000
 AOM  HC8   C8   C9    109.30  3.000
 AOM  HC8   C8   C7    107.49  3.000
 AOM  C9    C8   C7    111.54  3.000
 AOM  HC8   C8   C14   108.51  3.000
 AOM  C9    C8   C14   108.25  3.000
 AOM  C7    C8   C14   111.69  3.000
 AOM  HC9   C9   C8    105.97  3.000
 AOM  HC9   C9   C11   106.85  3.000
 AOM  C8    C9   C11   111.31  3.000
 AOM  HC9   C9   C10   105.69  3.000
 AOM  C8    C9   C10   112.70  3.000
 AOM  C11   C9   C10   113.66  3.000
 AOM  HO3   O3   C3    108.12  3.000
 AOM  HO17  O17  C17   108.11  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
 AOM  Var_01  C3   C2   C1   C10  -56.61  30.0  1
 AOM  Var_02  C9   C11  C12  C13  -53.35  30.0  1
 AOM  Var_03  C17  C16  C15  C14    3.86  30.0  1
 AOM  Var_04  C8   C7   C6   C5    54.77  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
 AOM  chir_01  C10  C1   C5   C9   negativ
 AOM  chir_02  C13  C17  C14  C12  positiv
 AOM  chir_03  C14  C13  C15  C8   negativ
 AOM  chir_04  C17  O17  C16  C13  negativ
 AOM  chir_05  C3   C2   C4   O3   negativ
 AOM  chir_06  C5   C6   C4   C10  negativ
 AOM  chir_07  C8   C14  C7   C9   positiv
 AOM  chir_08  C9   C10  C11  C8   negativ

