# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:13:18 2022
#   Inital geometry file: a 113 line input string
#   Ligand name: (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@H]3[C@@H](CC=C4C[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
 B81  B81  (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol  ligand  51  21  .  2022-03-15  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B81
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
 B81  C1    C  CH2   0  -0.430   2.4556  -1.3859  -0.6845
 B81  C2    C  CH2   0  -0.468   3.9547  -1.3679  -0.4109
 B81  C3    C  CH1   0   0.089   4.5017   0.0396  -0.5450
 B81  O3    O  OH1   0  -0.677   5.8904   0.0103  -0.2848
 B81  C4    C  CH2   0  -0.548   3.7602   0.9702   0.4116
 B81  C5    C  C     0   0.206   2.2687   0.9213   0.2066
 B81  C6    C  C1    0  -0.329   1.5738   2.0437   0.0290
 B81  C7    C  CH2   0  -0.451   0.0915   2.1112  -0.1306
 B81  C8    C  CH1   0  -0.236  -0.6051   0.8080   0.2428
 B81  C9    C  CH1   0  -0.180   0.1784  -0.3850  -0.3282
 B81  C10   C  CT    0  -0.129   1.6255  -0.4561   0.2270
 B81  C11   C  CH2   0  -0.453  -0.5818  -1.7095  -0.1767
 B81  C12   C  CH2   0  -0.401  -2.0257  -1.6566  -0.6820
 B81  C13   C  CT    0  -0.104  -2.7880  -0.5099  -0.0281
 B81  C14   C  CH1   0  -0.191  -2.0226   0.7884  -0.3012
 B81  C15   C  CH2   0  -0.444  -2.9961   1.8923   0.1194
 B81  C16   C  CH2   0  -0.489  -4.3862   1.3023  -0.2109
 B81  C17   C  CH1   0   0.103  -4.1255  -0.1469  -0.6796
 B81  O17   O  OH1   0  -0.675  -5.1411  -1.0633  -0.3514
 B81  C18   C  CH3   0  -0.668  -2.9874  -0.7763   1.4675
 B81  C19   C  CH3   0  -0.676   1.6606  -0.9810   1.6710
 B81  H1    H  HCH2  0   0.221   2.2890  -1.0897  -1.7264
 B81  H1A   H  HCH2  0   0.236   2.0903  -2.4112  -0.5949
 B81  H2    H  HCH2  0   0.221   4.1692  -1.7476   0.5938
 B81  H2A   H  HCH2  0   0.238   4.4586  -2.0365  -1.1142
 B81  H3    H  HCH1  0   0.189   4.3127   0.3854  -1.5737
 B81  HO3   H  HOH1  0   0.446   6.2360   0.8999  -0.4069
 B81  H4    H  HCH2  0   0.231   4.0130   0.6702   1.4357
 B81  H4A   H  HCH2  0   0.239   4.1133   1.9985   0.2892
 B81  H6    H  H     0   0.220   2.1106   2.9889   0.0037
 B81  H7    H  HCH2  0   0.237  -0.3034   2.9370   0.4695
 B81  H7A   H  HCH2  0   0.222  -0.1498   2.3737  -1.1697
 B81  H8    H  HCH1  0   0.214  -0.6321   0.7324   1.3371
 B81  H9    H  HCH1  0   0.205   0.2755  -0.1896  -1.4069
 B81  H11   H  HCH2  0   0.234  -0.0493  -2.5005  -0.7098
 B81  H11A  H  HCH2  0   0.222  -0.5866  -2.0148   0.8719
 B81  H12   H  HCH2  0   0.209  -2.0336  -1.5165  -1.7693
 B81  H12A  H  HCH2  0   0.221  -2.5121  -2.6167  -0.4867
 B81  H14   H  HCH1  0   0.210  -1.9231   0.8573  -1.3966
 B81  H15   H  HCH2  0   0.220  -2.9039   2.1043   1.1880
 B81  H15A  H  HCH2  0   0.232  -2.8021   2.8303  -0.4027
 B81  H16   H  HCH2  0   0.228  -5.0294   1.2905   0.6714
 B81  H16A  H  HCH2  0   0.233  -4.9083   1.8800  -0.9756
 B81  H17   H  HCH1  0   0.194  -3.9656  -0.1394  -1.7692
 B81  HO17  H  HOH1  0   0.447  -5.9429  -0.7999  -0.8126
 B81  H18   H  HCH3  0   0.226  -2.0404  -0.8781   1.9966
 B81  H18A  H  HCH3  0   0.231  -3.5434   0.0195   1.9651
 B81  H18B  H  HCH3  0   0.230  -3.5405  -1.7037   1.6220
 B81  H19   H  HCH3  0   0.237   2.6604  -0.9019   2.0971
 B81  H19A  H  HCH3  0   0.231   0.9906  -0.4121   2.3183
 B81  H19B  H  HCH3  0   0.229   1.3747  -2.0321   1.7299

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
 B81  C1   C10   single  1.544  0.020  1.544
 B81  C1   C2    single  1.524  0.020  1.524
 B81  C1   H1    single  0.970  0.020  1.090
 B81  C1   H1A   single  0.970  0.020  1.090
 B81  C2   C3    single  1.516  0.020  1.516
 B81  C2   H2    single  0.970  0.020  1.090
 B81  C2   H2A   single  0.970  0.020  1.090
 B81  C3   C4    single  1.527  0.020  1.527
 B81  C3   O3    single  1.413  0.020  1.413
 B81  C3   H3    single  0.970  0.020  1.090
 B81  O3   HO3   single  0.850  0.020  0.980
 B81  C5   C4    single  1.506  0.020  1.506
 B81  C4   H4    single  0.970  0.020  1.090
 B81  C4   H4A   single  0.970  0.020  1.090
 B81  C10  C5    single  1.520  0.020  1.520
 B81  C5   C6    double  1.332  0.020  1.332
 B81  C7   C6    single  1.492  0.020  1.492
 B81  C6   H6    single  0.930  0.020  1.080
 B81  C8   C7    single  1.524  0.020  1.524
 B81  C7   H7    single  0.970  0.020  1.090
 B81  C7   H7A   single  0.970  0.020  1.090
 B81  C14  C8    single  1.518  0.020  1.518
 B81  C9   C8    single  1.537  0.020  1.537
 B81  C8   H8    single  0.970  0.020  1.090
 B81  C11  C9    single  1.535  0.020  1.535
 B81  C9   C10   single  1.552  0.020  1.552
 B81  C9   H9    single  0.970  0.020  1.090
 B81  C19  C10   single  1.537  0.020  1.537
 B81  C12  C11   single  1.531  0.020  1.531
 B81  C11  H11   single  0.970  0.020  1.090
 B81  C11  H11A  single  0.970  0.020  1.090
 B81  C12  C13   single  1.524  0.020  1.524
 B81  C12  H12   single  0.970  0.020  1.090
 B81  C12  H12A  single  0.970  0.020  1.090
 B81  C17  C13   single  1.531  0.020  1.531
 B81  C13  C18   single  1.532  0.020  1.532
 B81  C13  C14   single  1.532  0.020  1.532
 B81  C14  C15   single  1.531  0.020  1.531
 B81  C14  H14   single  0.970  0.020  1.090
 B81  C16  C15   single  1.546  0.020  1.546
 B81  C15  H15   single  0.970  0.020  1.090
 B81  C15  H15A  single  0.970  0.020  1.090
 B81  C17  C16   single  1.545  0.020  1.545
 B81  C16  H16   single  0.970  0.020  1.090
 B81  C16  H16A  single  0.970  0.020  1.090
 B81  O17  C17   single  1.407  0.020  1.407
 B81  C17  H17   single  0.970  0.020  1.090
 B81  O17  HO17  single  0.850  0.020  0.980
 B81  C18  H18   single  0.970  0.020  1.090
 B81  C18  H18A  single  0.970  0.020  1.090
 B81  C18  H18B  single  0.970  0.020  1.090
 B81  C19  H19   single  0.970  0.020  1.090
 B81  C19  H19A  single  0.970  0.020  1.090
 B81  C19  H19B  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
 B81  H1A   C1   H1    106.31  3.000
 B81  H1A   C1   C10   109.70  3.000
 B81  H1    C1   C10   108.46  3.000
 B81  H1A   C1   C2    108.99  3.000
 B81  H1    C1   C2    108.48  3.000
 B81  C10   C1   C2    114.57  3.000
 B81  H2A   C2   H2    106.73  3.000
 B81  H2A   C2   C3    110.15  3.000
 B81  H2    C2   C3    109.41  3.000
 B81  H2A   C2   C1    109.31  3.000
 B81  H2    C2   C1    110.69  3.000
 B81  C3    C2   C1    110.49  3.000
 B81  H3    C3   C4    108.09  3.000
 B81  H3    C3   O3    110.31  3.000
 B81  C4    C3   O3    112.00  3.000
 B81  H3    C3   C2    108.18  3.000
 B81  O3    C3   C2    108.60  3.000
 B81  C4    C3   C2    109.59  3.000
 B81  HO3   O3   C3    108.09  3.000
 B81  H4A   C4   H4    106.69  3.000
 B81  H4A   C4   C5    109.56  3.000
 B81  H4    C4   C5    110.27  3.000
 B81  H4A   C4   C3    110.24  3.000
 B81  H4    C4   C3    107.85  3.000
 B81  C5    C4   C3    112.08  3.000
 B81  C10   C5   C6    122.99  3.000
 B81  C6    C5   C4    120.49  3.000
 B81  C10   C5   C4    116.52  3.000
 B81  H6    C6   C7    116.65  3.000
 B81  H6    C6   C5    118.56  3.000
 B81  C7    C6   C5    124.79  3.000
 B81  H7A   C7   H7    105.01  3.000
 B81  H7A   C7   C8    109.62  3.000
 B81  H7    C7   C8    110.23  3.000
 B81  H7A   C7   C6    109.28  3.000
 B81  H7    C7   C6    109.50  3.000
 B81  C8    C7   C6    112.90  3.000
 B81  H8    C8   C14   109.48  3.000
 B81  H8    C8   C9    109.24  3.000
 B81  C14   C8   C9    109.43  3.000
 B81  H8    C8   C7    108.33  3.000
 B81  C9    C8   C7    109.85  3.000
 B81  C14   C8   C7    110.48  3.000
 B81  H9    C9   C11   107.08  3.000
 B81  H9    C9   C10   106.06  3.000
 B81  C11   C9   C10   112.78  3.000
 B81  H9    C9   C8    105.74  3.000
 B81  C10   C9   C8    112.21  3.000
 B81  C11   C9   C8    112.37  3.000
 B81  C19   C10  C9    111.91  3.000
 B81  C19   C10  C5    108.20  3.000
 B81  C9    C10  C5    110.38  3.000
 B81  C19   C10  C1    109.68  3.000
 B81  C9    C10  C1    108.53  3.000
 B81  C5    C10  C1    108.07  3.000
 B81  H11A  C11  H11   105.56  3.000
 B81  H11A  C11  C12   108.81  3.000
 B81  H11   C11  C12   108.89  3.000
 B81  H11A  C11  C9    109.77  3.000
 B81  H11   C11  C9    109.59  3.000
 B81  C12   C11  C9    113.88  3.000
 B81  H12A  C12  H12   106.62  3.000
 B81  H12A  C12  C13   111.18  3.000
 B81  H12   C12  C13   109.01  3.000
 B81  H12A  C12  C11   109.28  3.000
 B81  H12   C12  C11   109.79  3.000
 B81  C13   C12  C11   110.87  3.000
 B81  C18   C13  C17   110.05  3.000
 B81  C18   C13  C14   112.73  3.000
 B81  C17   C13  C14    99.19  3.000
 B81  C14   C13  C12   108.13  3.000
 B81  C18   C13  C12   110.67  3.000
 B81  C17   C13  C12   115.64  3.000
 B81  H14   C14  C15   106.58  3.000
 B81  H14   C14  C13   105.98  3.000
 B81  C15   C14  C13   104.15  3.000
 B81  H14   C14  C8    105.72  3.000
 B81  C15   C14  C8    119.07  3.000
 B81  C13   C14  C8    114.43  3.000
 B81  H15A  C15  H15   106.62  3.000
 B81  H15A  C15  C16   112.69  3.000
 B81  H15   C15  C16   111.02  3.000
 B81  H15A  C15  C14   112.06  3.000
 B81  H15   C15  C14   110.78  3.000
 B81  C16   C15  C14   103.77  3.000
 B81  H16A  C16  H16   106.86  3.000
 B81  H16A  C16  C17   111.39  3.000
 B81  H16   C16  C17   109.53  3.000
 B81  H16A  C16  C15   112.21  3.000
 B81  H16   C16  C15   111.17  3.000
 B81  C17   C16  C15   105.73  3.000
 B81  H17   C17  O17   109.88  3.000
 B81  H17   C17  C16   108.55  3.000
 B81  O17   C17  C16   114.74  3.000
 B81  H17   C17  C13   107.20  3.000
 B81  O17   C17  C13   112.14  3.000
 B81  C16   C17  C13   103.92  3.000
 B81  HO17  O17  C17   108.15  3.000
 B81  H18B  C18  H18A  107.29  3.000
 B81  H18B  C18  H18   107.01  3.000
 B81  H18A  C18  H18   106.84  3.000
 B81  H18B  C18  C13   110.61  3.000
 B81  H18A  C18  C13   112.63  3.000
 B81  H18   C18  C13   112.15  3.000
 B81  H19B  C19  H19A  108.02  3.000
 B81  H19B  C19  H19   106.82  3.000
 B81  H19A  C19  H19   107.06  3.000
 B81  H19B  C19  C10   111.95  3.000
 B81  H19A  C19  C10   111.42  3.000
 B81  H19   C19  C10   111.32  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
 B81  Var_01  C7   C6   C5   C4   -177.58   0.0  0
 B81  Var_02  C10  C1   C2   C3    -57.45  30.0  1
 B81  Var_03  C8   C7   C6   C5     13.15  30.0  1
 B81  Var_04  C13  C12  C11  C9    -53.91  30.0  1
 B81  Var_05  C17  C16  C15  C14     4.95  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
 B81  chir_01  C3   C2   C4   O3   negativ
 B81  chir_02  C8   C7   C14  C9   negativ
 B81  chir_03  C9   C10  C11  C8   negativ
 B81  chir_04  C10  C5   C9   C1   negativ
 B81  chir_05  C13  C17  C12  C14  negativ
 B81  chir_06  C14  C15  C13  C8   positiv
 B81  chir_07  C17  O17  C13  C16  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
 B81  plan-1  C4   0.020
 B81  plan-1  C5   0.020
 B81  plan-1  C6   0.020
 B81  plan-1  C7   0.020
 B81  plan-1  C10  0.020
 B81  plan-1  H6   0.020

