# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 13:29:32 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: (3alpha,5beta,8alpha)-3-hydroxyandrostan-17-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=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
 AE2  AE2  (3alpha,5beta,8alpha)-3-hydroxyandrostan-17-one  ligand  51  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_AE2
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
 AE2  C1    C  CH2   0  -0.429   1.2569  -1.0715   2.6415
 AE2  C2    C  CH2   0  -0.478   1.6242   0.3241   3.1264
 AE2  C3    C  CH1   0   0.086   0.4484   0.9467   3.8640
 AE2  O3    O  OH1   0  -0.680   0.7067   2.2762   4.2751
 AE2  C4    C  CH2   0  -0.453  -0.7859   0.9617   2.9806
 AE2  C5    C  CH1   0  -0.212  -1.1422  -0.4294   2.4423
 AE2  C6    C  CH2   0  -0.431  -2.3962  -0.3666   1.5705
 AE2  C7    C  CH2   0  -0.427  -2.1363   0.3233   0.2389
 AE2  C8    C  CH1   0  -0.217  -0.9709  -0.3112  -0.5147
 AE2  C9    C  CH1   0  -0.196   0.2969  -0.3670   0.3686
 AE2  C10   C  CT    0  -0.059   0.0370  -1.1103   1.7049
 AE2  C11   C  CH2   0  -0.447   1.5194  -0.8897  -0.4012
 AE2  C12   C  CH2   0  -0.403   1.7722  -0.1530  -1.7200
 AE2  C13   C  CT    0  -0.202   0.5147  -0.1634  -2.5737
 AE2  C14   C  CH1   0  -0.196  -0.6410   0.4585  -1.7805
 AE2  C15   C  CH2   0  -0.459  -1.7222   0.7044  -2.8333
 AE2  C16   C  CH2   0  -0.566  -0.9092   1.2109  -4.0332
 AE2  C17   C  C     0   0.430   0.5115   0.7086  -3.8105
 AE2  O17   O  O     0  -0.402   1.4634   0.9641  -4.5087
 AE2  C18   C  CH3   0  -0.668   0.2069  -1.5802  -3.0948
 AE2  C19   C  CH3   0  -0.670  -0.2885  -2.5897   1.4654
 AE2  H11   H  HCH2  0   0.219   1.0221  -1.6921   3.5146
 AE2  H12   H  HCH2  0   0.232   2.1188  -1.5473   2.1684
 AE2  H21   H  HCH2  0   0.231   2.4932   0.2652   3.7898
 AE2  H22   H  HCH2  0   0.218   1.9147   0.9646   2.2865
 AE2  H3    H  HCH1  0   0.179   0.2326   0.3153   4.7413
 AE2  HO3   H  HOH1  0   0.444   1.4862   2.2690   4.8394
 AE2  H41   H  HCH2  0   0.231  -1.6392   1.3421   3.5511
 AE2  H42   H  HCH2  0   0.218  -0.6234   1.6743   2.1657
 AE2  H5    H  HCH1  0   0.213  -1.3762  -1.0551   3.3151
 AE2  H61   H  HCH2  0   0.224  -2.7669  -1.3792   1.3864
 AE2  H62   H  HCH2  0   0.224  -3.1927   0.1518   2.1127
 AE2  H71   H  HCH2  0   0.233  -3.0391   0.2887  -0.3773
 AE2  H72   H  HCH2  0   0.208  -1.9237   1.3862   0.3997
 AE2  H8    H  HCH1  0   0.212  -1.2660  -1.3288  -0.7951
 AE2  H9    H  HCH1  0   0.212   0.5235   0.6795   0.6146
 AE2  H111  H  HCH2  0   0.237   2.4109  -0.7904   0.2227
 AE2  H112  H  HCH2  0   0.221   1.4141  -1.9606  -0.5961
 AE2  H121  H  HCH2  0   0.224   2.0554   0.8835  -1.5081
 AE2  H122  H  HCH2  0   0.230   2.6151  -0.6083  -2.2462
 AE2  H14   H  HCH1  0   0.222  -0.2899   1.4526  -1.4594
 AE2  H151  H  HCH2  0   0.230  -2.2535  -0.2194  -3.0738
 AE2  H152  H  HCH2  0   0.248  -2.4692   1.4281  -2.5080
 AE2  H161  H  HCH2  0   0.277  -1.2859   0.8825  -5.0042
 AE2  H162  H  HCH2  0   0.277  -0.8847   2.3038  -4.0635
 AE2  H181  H  HCH3  0   0.246   0.0335  -2.2851  -2.2829
 AE2  H182  H  HCH3  0   0.244  -0.6719  -1.6128  -3.7399
 AE2  H183  H  HCH3  0   0.243   1.0525  -1.9520  -3.6757
 AE2  H191  H  HCH3  0   0.225  -0.5797  -3.0698   2.4026
 AE2  H192  H  HCH3  0   0.230  -1.0994  -2.7485   0.7554
 AE2  H193  H  HCH3  0   0.228   0.5798  -3.1308   1.0854

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
 AE2  C1   C2    single  1.522  0.020  1.522
 AE2  C1   C10   single  1.538  0.020  1.538
 AE2  C1   H11   single  0.970  0.020  1.090
 AE2  C1   H12   single  0.970  0.020  1.090
 AE2  C2   C3    single  1.521  0.020  1.521
 AE2  C2   H21   single  0.970  0.020  1.090
 AE2  C2   H22   single  0.970  0.020  1.090
 AE2  C3   O3    single  1.415  0.020  1.415
 AE2  C3   C4    single  1.518  0.020  1.518
 AE2  C3   H3    single  0.970  0.020  1.090
 AE2  O3   HO3   single  0.850  0.020  0.980
 AE2  C4   C5    single  1.534  0.020  1.534
 AE2  C4   H41   single  0.970  0.020  1.090
 AE2  C4   H42   single  0.970  0.020  1.090
 AE2  C5   C6    single  1.529  0.020  1.529
 AE2  C5   C10   single  1.549  0.020  1.549
 AE2  C5   H5    single  0.970  0.020  1.090
 AE2  C6   C7    single  1.522  0.020  1.522
 AE2  C6   H61   single  0.970  0.020  1.090
 AE2  C6   H62   single  0.970  0.020  1.090
 AE2  C7   C8    single  1.526  0.020  1.526
 AE2  C7   H71   single  0.970  0.020  1.090
 AE2  C7   H72   single  0.970  0.020  1.090
 AE2  C8   C9    single  1.546  0.020  1.546
 AE2  C8   C14   single  1.518  0.020  1.518
 AE2  C8   H8    single  0.970  0.020  1.090
 AE2  C9   C10   single  1.551  0.020  1.551
 AE2  C9   C11   single  1.536  0.020  1.536
 AE2  C9   H9    single  0.970  0.020  1.090
 AE2  C10  C19   single  1.534  0.020  1.534
 AE2  C11  C12   single  1.532  0.020  1.532
 AE2  C11  H111  single  0.970  0.020  1.090
 AE2  C11  H112  single  0.970  0.020  1.090
 AE2  C12  C13   single  1.520  0.020  1.520
 AE2  C12  H121  single  0.970  0.020  1.090
 AE2  C12  H122  single  0.970  0.020  1.090
 AE2  C13  C14   single  1.533  0.020  1.533
 AE2  C13  C17   single  1.513  0.020  1.513
 AE2  C13  C18   single  1.541  0.020  1.541
 AE2  C14  C15   single  1.529  0.020  1.529
 AE2  C14  H14   single  0.970  0.020  1.090
 AE2  C15  C16   single  1.535  0.020  1.535
 AE2  C15  H151  single  0.970  0.020  1.090
 AE2  C15  H152  single  0.970  0.020  1.090
 AE2  C16  C17   single  1.523  0.020  1.523
 AE2  C16  H161  single  0.970  0.020  1.090
 AE2  C16  H162  single  0.970  0.020  1.090
 AE2  C17  O17   double  1.208  0.020  1.208
 AE2  C18  H181  single  0.970  0.020  1.090
 AE2  C18  H182  single  0.970  0.020  1.090
 AE2  C18  H183  single  0.970  0.020  1.090
 AE2  C19  H191  single  0.970  0.020  1.090
 AE2  C19  H192  single  0.970  0.020  1.090
 AE2  C19  H193  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
 AE2  H12   C1   H11   105.51  3.000
 AE2  H12   C1   C10   110.55  3.000
 AE2  H11   C1   C10   107.50  3.000
 AE2  H12   C1   C2    110.30  3.000
 AE2  H11   C1   C2    108.47  3.000
 AE2  C10   C1   C2    114.10  3.000
 AE2  H22   C2   H21   106.59  3.000
 AE2  H22   C2   C3    109.72  3.000
 AE2  H21   C2   C3    109.98  3.000
 AE2  H22   C2   C1    110.84  3.000
 AE2  H21   C2   C1    109.58  3.000
 AE2  C3    C2   C1    110.07  3.000
 AE2  H3    C3   C4    108.03  3.000
 AE2  H3    C3   O3    110.04  3.000
 AE2  C4    C3   O3    107.95  3.000
 AE2  H3    C3   C2    107.63  3.000
 AE2  C4    C3   C2    110.51  3.000
 AE2  O3    C3   C2    112.60  3.000
 AE2  HO3   O3   C3    108.13  3.000
 AE2  H42   C4   H41   106.11  3.000
 AE2  H42   C4   C5    111.33  3.000
 AE2  H41   C4   C5    108.49  3.000
 AE2  H42   C4   C3    108.60  3.000
 AE2  H41   C4   C3    109.52  3.000
 AE2  C5    C4   C3    112.59  3.000
 AE2  H5    C5   C10   106.86  3.000
 AE2  H5    C5   C6    107.56  3.000
 AE2  C10   C5   C6    111.79  3.000
 AE2  H5    C5   C4    106.69  3.000
 AE2  C10   C5   C4    112.90  3.000
 AE2  C6    C5   C4    110.70  3.000
 AE2  H62   C6   H61   105.98  3.000
 AE2  H62   C6   C7    110.06  3.000
 AE2  H61   C6   C7    109.28  3.000
 AE2  H62   C6   C5    109.51  3.000
 AE2  H61   C6   C5    109.63  3.000
 AE2  C7    C6   C5    112.18  3.000
 AE2  H72   C7   H71   105.87  3.000
 AE2  H72   C7   C8    109.13  3.000
 AE2  H71   C7   C8    109.82  3.000
 AE2  H72   C7   C6    110.14  3.000
 AE2  H71   C7   C6    109.73  3.000
 AE2  C8    C7   C6    111.96  3.000
 AE2  H8    C8   C14   108.42  3.000
 AE2  H8    C8   C9    109.48  3.000
 AE2  C14   C8   C9    108.45  3.000
 AE2  H8    C8   C7    107.87  3.000
 AE2  C14   C8   C7    111.53  3.000
 AE2  C9    C8   C7    111.04  3.000
 AE2  H9    C9   C11   105.79  3.000
 AE2  H9    C9   C10   107.34  3.000
 AE2  C11   C9   C10   113.70  3.000
 AE2  H9    C9   C8    105.23  3.000
 AE2  C11   C9   C8    112.24  3.000
 AE2  C10   C9   C8    111.84  3.000
 AE2  C19   C10  C9    111.30  3.000
 AE2  C19   C10  C5    109.69  3.000
 AE2  C9    C10  C5    109.10  3.000
 AE2  C19   C10  C1    106.72  3.000
 AE2  C9    C10  C1    112.31  3.000
 AE2  C5    C10  C1    107.63  3.000
 AE2  H112  C11  H111  105.63  3.000
 AE2  H112  C11  C12   109.48  3.000
 AE2  H111  C11  C12   108.26  3.000
 AE2  H112  C11  C9    110.23  3.000
 AE2  H111  C11  C9    109.40  3.000
 AE2  C12   C11  C9    113.52  3.000
 AE2  H122  C12  H121  106.74  3.000
 AE2  H122  C12  C13   111.40  3.000
 AE2  H121  C12  C13   109.21  3.000
 AE2  H122  C12  C11   109.96  3.000
 AE2  H121  C12  C11   109.35  3.000
 AE2  C13   C12  C11   110.11  3.000
 AE2  C18   C13  C17   104.66  3.000
 AE2  C18   C13  C14   113.41  3.000
 AE2  C17   C13  C14   100.80  3.000
 AE2  C18   C13  C12   111.19  3.000
 AE2  C17   C13  C12   117.18  3.000
 AE2  C14   C13  C12   109.29  3.000
 AE2  H14   C14  C15   106.31  3.000
 AE2  H14   C14  C13   106.05  3.000
 AE2  C15   C14  C13   104.01  3.000
 AE2  H14   C14  C8    106.48  3.000
 AE2  C15   C14  C8    120.14  3.000
 AE2  C13   C14  C8    112.93  3.000
 AE2  H152  C15  H151  107.09  3.000
 AE2  H152  C15  C16   112.16  3.000
 AE2  H151  C15  C16   111.37  3.000
 AE2  H152  C15  C14   112.70  3.000
 AE2  H151  C15  C14   111.07  3.000
 AE2  C16   C15  C14   102.51  3.000
 AE2  H162  C16  H161  106.48  3.000
 AE2  H162  C16  C17   108.22  3.000
 AE2  H161  C16  C17   110.64  3.000
 AE2  H162  C16  C15   111.30  3.000
 AE2  H161  C16  C15   114.40  3.000
 AE2  C17   C16  C15   105.72  3.000
 AE2  O17   C17  C16   125.51  3.000
 AE2  O17   C17  C13   126.34  3.000
 AE2  C16   C17  C13   108.15  3.000
 AE2  H183  C18  H182  107.41  3.000
 AE2  H183  C18  H181  107.44  3.000
 AE2  H182  C18  H181  107.06  3.000
 AE2  H183  C18  C13   109.80  3.000
 AE2  H182  C18  C13   112.86  3.000
 AE2  H181  C18  C13   112.02  3.000
 AE2  H193  C19  H192  107.03  3.000
 AE2  H193  C19  H191  107.03  3.000
 AE2  H192  C19  H191  107.25  3.000
 AE2  H193  C19  C10   111.34  3.000
 AE2  H192  C19  C10   113.60  3.000
 AE2  H191  C19  C10   110.28  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
 AE2  Var_01  C10  C1   C2   C3    58.54  30.0  1
 AE2  Var_02  C8   C7   C6   C5    54.14  30.0  1
 AE2  Var_03  C13  C12  C11  C9   -53.52  30.0  1
 AE2  Var_04  C15  C16  C17  C13    4.39  30.0  1
 AE2  Var_05  C17  C16  C15  C14   21.90  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
 AE2  chir_01  C3   C2   O3   C4   negativ
 AE2  chir_02  C5   C4   C6   C10  negativ
 AE2  chir_03  C8   C14  C9   C7   negativ
 AE2  chir_04  C9   C11  C10  C8   positiv
 AE2  chir_05  C10  C5   C9   C1   negativ
 AE2  chir_06  C13  C14  C17  C12  negativ
 AE2  chir_07  C14  C8   C13  C15  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
 AE2  plan-1  C13  0.020
 AE2  plan-1  C16  0.020
 AE2  plan-1  C17  0.020
 AE2  plan-1  O17  0.020

