# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 13:28:09 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: (3beta,5alpha)-androst-16-en-3-ol
#   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=C2
#
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
 ATE  ATE  (3beta,5alpha)-androst-16-en-3-ol  ligand  50  20  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ATE
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
 ATE  O1    O  OH1   0  -0.679   4.3780  -0.2583   1.5973
 ATE  C3    C  CH1   0   0.049   4.3049  -0.0517   0.1955
 ATE  C2    C  CH2   0  -0.486   3.7306   1.3190  -0.1444
 ATE  C1    C  CH2   0  -0.410   2.2598   1.4553   0.2405
 ATE  C4    C  CH2   0  -0.448   3.4272  -1.1510  -0.3843
 ATE  C5    C  CH1   0  -0.198   1.9605  -1.0043   0.0132
 ATE  C6    C  CH2   0  -0.417   1.1155  -2.1660  -0.4937
 ATE  C10   C  CT    0  -0.051   1.3660   0.3691  -0.3833
 ATE  C19   C  CH3   0  -0.692   1.3363   0.5605  -1.9061
 ATE  C9    C  CH1   0  -0.172  -0.0633   0.4373   0.2157
 ATE  C11   C  CH2   0  -0.452  -0.7360   1.8122   0.0517
 ATE  C8    C  CH1   0  -0.228  -0.9550  -0.7300  -0.2720
 ATE  C7    C  CH2   0  -0.416  -0.3083  -2.0765   0.0381
 ATE  C14   C  CR15  0  -0.198  -2.3060  -0.5729   0.3963
 ATE  C15   C  CH2   0  -0.472  -3.4019  -1.6366   0.2893
 ATE  C13   C  CR5   0  -0.095  -3.0089   0.7366   0.0015
 ATE  C12   C  CH2   0  -0.408  -2.1814   1.8861   0.5640
 ATE  C18   C  CH3   0  -0.660  -3.1900   0.9020  -1.5165
 ATE  C17   C  CR15  0  -0.181  -4.3822   0.4827   0.5800
 ATE  C16   C  CR15  0  -0.244  -4.6119  -0.8254   0.6889
 ATE  HO1   H  HOH1  0   0.444   4.8401   0.4908   1.9860
 ATE  H3    H  HCH1  0   0.203   5.3099  -0.1317  -0.2441
 ATE  H21   H  HCH2  0   0.232   4.3184   2.1025   0.3458
 ATE  H22   H  HCH2  0   0.224   3.8563   1.4889  -1.2173
 ATE  H11   H  HCH2  0   0.212   2.1623   1.4152   1.3308
 ATE  H12   H  HCH2  0   0.226   1.9124   2.4464  -0.0611
 ATE  H41   H  HCH2  0   0.228   3.8012  -2.1262  -0.0551
 ATE  H42   H  HCH2  0   0.219   3.5308  -1.1436  -1.4731
 ATE  H5    H  HCH1  0   0.208   1.9173  -1.0440   1.1103
 ATE  H61   H  HCH2  0   0.220   1.5682  -3.1108  -0.1767
 ATE  H62   H  HCH2  0   0.209   1.1124  -2.1851  -1.5892
 ATE  H191  H  HCH3  0   0.232   2.3030   0.3513  -2.3644
 ATE  H192  H  HCH3  0   0.232   0.6106  -0.0867  -2.3974
 ATE  H193  H  HCH3  0   0.228   1.0803   1.5887  -2.1668
 ATE  H9    H  HCH1  0   0.196   0.0639   0.2770   1.2984
 ATE  H111  H  HCH2  0   0.217  -0.7097   2.1125  -0.9986
 ATE  H112  H  HCH2  0   0.234  -0.1500   2.5647   0.5833
 ATE  H8    H  HCH1  0   0.214  -1.0852  -0.6680  -1.3591
 ATE  H71   H  HCH2  0   0.200  -0.2959  -2.2256   1.1251
 ATE  H72   H  HCH2  0   0.226  -0.9182  -2.8846  -0.3762
 ATE  H14   H  HCR5  0   0.212  -2.1110  -0.4820   1.4753
 ATE  H151  H  HCH2  0   0.226  -3.5135  -2.0349  -0.7270
 ATE  H152  H  HCH2  0   0.235  -3.2249  -2.4940   0.9421
 ATE  H121  H  HCH2  0   0.219  -2.6103   2.8570   0.2956
 ATE  H122  H  HCH2  0   0.215  -2.1888   1.8299   1.6578
 ATE  H181  H  HCH3  0   0.226  -2.2567   1.1216  -2.0354
 ATE  H182  H  HCH3  0   0.229  -3.6153   0.0061  -1.9727
 ATE  H183  H  HCH3  0   0.230  -3.8749   1.7279  -1.7205
 ATE  H17   H  HCR5  0   0.232  -5.1073   1.2668   0.7685
 ATE  H16   H  HCR5  0   0.231  -5.5500  -1.2719   0.9951

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
 ATE  O1   C3    single  1.419  0.020  1.419
 ATE  O1   HO1   single  0.850  0.020  0.980
 ATE  C3   C2    single  1.524  0.020  1.524
 ATE  C3   C4    single  1.522  0.020  1.522
 ATE  C3   H3    single  0.970  0.020  1.090
 ATE  C2   C1    single  1.527  0.020  1.527
 ATE  C2   H21   single  0.970  0.020  1.090
 ATE  C2   H22   single  0.970  0.020  1.090
 ATE  C1   C10   single  1.539  0.020  1.539
 ATE  C1   H11   single  0.970  0.020  1.090
 ATE  C1   H12   single  0.970  0.020  1.090
 ATE  C4   C5    single  1.527  0.020  1.527
 ATE  C4   H41   single  0.970  0.020  1.090
 ATE  C4   H42   single  0.970  0.020  1.090
 ATE  C5   C6    single  1.523  0.020  1.523
 ATE  C5   C10   single  1.548  0.020  1.548
 ATE  C5   H5    single  0.970  0.020  1.090
 ATE  C6   C7    single  1.523  0.020  1.523
 ATE  C6   H61   single  0.970  0.020  1.090
 ATE  C6   H62   single  0.970  0.020  1.090
 ATE  C10  C19   single  1.535  0.020  1.535
 ATE  C10  C9    single  1.551  0.020  1.551
 ATE  C19  H191  single  0.970  0.020  1.090
 ATE  C19  H192  single  0.970  0.020  1.090
 ATE  C19  H193  single  0.970  0.020  1.090
 ATE  C9   C11   single  1.539  0.020  1.539
 ATE  C9   C8    single  1.548  0.020  1.548
 ATE  C9   H9    single  0.970  0.020  1.090
 ATE  C11  C12   single  1.535  0.020  1.535
 ATE  C11  H111  single  0.970  0.020  1.090
 ATE  C11  H112  single  0.970  0.020  1.090
 ATE  C8   C7    single  1.526  0.020  1.526
 ATE  C8   C14   single  1.515  0.020  1.515
 ATE  C8   H8    single  0.970  0.020  1.090
 ATE  C7   H71   single  0.970  0.020  1.090
 ATE  C7   H72   single  0.970  0.020  1.090
 ATE  C14  C15   single  1.531  0.020  1.531
 ATE  C14  C13   single  1.538  0.020  1.538
 ATE  C14  H14   single  0.970  0.020  1.090
 ATE  C15  C16   single  1.511  0.020  1.511
 ATE  C15  H151  single  0.970  0.020  1.090
 ATE  C15  H152  single  0.970  0.020  1.090
 ATE  C13  C12   single  1.524  0.020  1.524
 ATE  C13  C18   single  1.538  0.020  1.538
 ATE  C13  C17   single  1.512  0.020  1.512
 ATE  C12  H121  single  0.970  0.020  1.090
 ATE  C12  H122  single  0.970  0.020  1.090
 ATE  C18  H181  single  0.970  0.020  1.090
 ATE  C18  H182  single  0.970  0.020  1.090
 ATE  C18  H183  single  0.970  0.020  1.090
 ATE  C17  C16   double  1.333  0.020  1.333
 ATE  C17  H17   single  0.930  0.020  1.080
 ATE  C16  H16   single  0.930  0.020  1.080

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
 ATE  HO1   O1   C3    108.09  3.000
 ATE  H3    C3   C4    108.80  3.000
 ATE  H3    C3   C2    108.69  3.000
 ATE  C4    C3   C2    110.32  3.000
 ATE  H3    C3   O1    109.71  3.000
 ATE  C4    C3   O1    107.52  3.000
 ATE  C2    C3   O1    111.76  3.000
 ATE  H22   C2   H21   105.44  3.000
 ATE  H22   C2   C1    110.14  3.000
 ATE  H21   C2   C1    109.90  3.000
 ATE  H22   C2   C3    108.37  3.000
 ATE  H21   C2   C3    109.95  3.000
 ATE  C1    C2   C3    112.77  3.000
 ATE  H12   C1   H11   106.24  3.000
 ATE  H12   C1   C10   110.11  3.000
 ATE  H11   C1   C10   109.03  3.000
 ATE  H12   C1   C2    108.52  3.000
 ATE  H11   C1   C2    109.48  3.000
 ATE  C10   C1   C2    113.23  3.000
 ATE  H42   C4   H41   105.84  3.000
 ATE  H42   C4   C5    110.46  3.000
 ATE  H41   C4   C5    109.59  3.000
 ATE  H42   C4   C3    108.65  3.000
 ATE  H41   C4   C3    109.38  3.000
 ATE  C5    C4   C3    112.68  3.000
 ATE  H5    C5   C10   105.82  3.000
 ATE  H5    C5   C6    106.44  3.000
 ATE  C10   C5   C6    112.23  3.000
 ATE  H5    C5   C4    107.11  3.000
 ATE  C10   C5   C4    112.80  3.000
 ATE  C6    C5   C4    111.90  3.000
 ATE  H62   C6   H61   106.00  3.000
 ATE  H62   C6   C7    110.34  3.000
 ATE  H61   C6   C7    109.66  3.000
 ATE  H62   C6   C5    110.34  3.000
 ATE  H61   C6   C5    109.42  3.000
 ATE  C7    C6   C5    110.96  3.000
 ATE  C9    C10  C19   111.09  3.000
 ATE  C9    C10  C5    107.09  3.000
 ATE  C19   C10  C5    111.84  3.000
 ATE  C9    C10  C1    110.34  3.000
 ATE  C19   C10  C1    108.99  3.000
 ATE  C5    C10  C1    107.41  3.000
 ATE  H193  C19  H192  107.20  3.000
 ATE  H193  C19  H191  106.77  3.000
 ATE  H192  C19  H191  106.68  3.000
 ATE  H193  C19  C10   111.04  3.000
 ATE  H192  C19  C10   112.72  3.000
 ATE  H191  C19  C10   112.09  3.000
 ATE  H9    C9   C8    105.45  3.000
 ATE  H9    C9   C11   106.56  3.000
 ATE  C8    C9   C11   112.85  3.000
 ATE  H9    C9   C10   105.47  3.000
 ATE  C8    C9   C10   112.08  3.000
 ATE  C11   C9   C10   113.62  3.000
 ATE  H112  C11  H111  105.40  3.000
 ATE  H112  C11  C12   108.04  3.000
 ATE  H111  C11  C12   109.28  3.000
 ATE  H112  C11  C9    109.22  3.000
 ATE  H111  C11  C9    109.71  3.000
 ATE  C12   C11  C9    114.76  3.000
 ATE  H8    C8   C14   108.99  3.000
 ATE  H8    C8   C7    107.56  3.000
 ATE  C14   C8   C7    112.32  3.000
 ATE  H8    C8   C9    109.77  3.000
 ATE  C14   C8   C9    107.25  3.000
 ATE  C7    C8   C9    110.94  3.000
 ATE  H72   C7   H71   106.33  3.000
 ATE  H72   C7   C8    109.80  3.000
 ATE  H71   C7   C8    109.04  3.000
 ATE  H72   C7   C6    110.22  3.000
 ATE  H71   C7   C6    109.11  3.000
 ATE  C8    C7   C6    112.17  3.000
 ATE  H14   C14  C13   105.22  3.000
 ATE  H14   C14  C15   104.64  3.000
 ATE  C13   C14  C15   104.28  3.000
 ATE  H14   C14  C8    106.44  3.000
 ATE  C13   C14  C8    112.49  3.000
 ATE  C15   C14  C8    122.36  3.000
 ATE  H152  C15  H151  106.57  3.000
 ATE  H152  C15  C16   113.16  3.000
 ATE  H151  C15  C16   111.00  3.000
 ATE  H152  C15  C14   112.81  3.000
 ATE  H151  C15  C14   112.94  3.000
 ATE  C16   C15  C14   100.47  3.000
 ATE  C17   C13  C18   106.79  3.000
 ATE  C17   C13  C12   118.60  3.000
 ATE  C18   C13  C12   110.31  3.000
 ATE  C17   C13  C14   100.02  3.000
 ATE  C18   C13  C14   113.51  3.000
 ATE  C12   C13  C14   107.42  3.000
 ATE  H122  C12  H121  106.72  3.000
 ATE  H122  C12  C13   109.04  3.000
 ATE  H121  C12  C13   111.45  3.000
 ATE  H122  C12  C11   109.70  3.000
 ATE  H121  C12  C11   109.25  3.000
 ATE  C13   C12  C11   110.60  3.000
 ATE  H183  C18  H182  107.35  3.000
 ATE  H183  C18  H181  107.20  3.000
 ATE  H182  C18  H181  107.45  3.000
 ATE  H183  C18  C13   109.86  3.000
 ATE  H182  C18  C13   111.72  3.000
 ATE  H181  C18  C13   113.00  3.000
 ATE  H17   C17  C16   125.47  3.000
 ATE  H17   C17  C13   123.54  3.000
 ATE  C16   C17  C13   110.65  3.000
 ATE  H16   C16  C17   125.25  3.000
 ATE  H16   C16  C15   123.17  3.000
 ATE  C17   C16  C15   111.56  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
 ATE  Var_01  C10  C1   C2   C3   -55.65  30.0  1
 ATE  Var_02  C8   C7   C6   C5    54.25  30.0  1
 ATE  Var_03  C13  C12  C11  C9   -50.17  30.0  1
 ATE  Var_04  C17  C16  C15  C14   18.65  30.0  1
 ATE  Var_05  C13  C17  C16  C15    3.78  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
 ATE  chir_01  C3   O1   C2   C4   positiv
 ATE  chir_02  C5   C10  C6   C4   negativ
 ATE  chir_03  C10  C5   C1   C9   positiv
 ATE  chir_04  C9   C10  C11  C8   negativ
 ATE  chir_05  C8   C9   C7   C14  negativ
 ATE  chir_06  C14  C13  C15  C8   negativ
 ATE  chir_07  C13  C12  C14  C17  negativ

