# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 12:19:27 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: (5beta,8alpha,17beta)-17-hydroxyandrostan-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=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
 DHT  DHT  (5beta,8alpha,17beta)-17-hydroxyandrostan-3-one  ligand  51  21  .  2020-10-21  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DHT
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
 DHT  C1    C  CH2   0  -0.431   1.4906  -0.5034  -2.4806
 DHT  C2    C  CH2   0  -0.565   1.4492  -0.2004  -3.9815
 DHT  C3    C  C     0   0.421   0.0868  -0.4253  -4.5784
 DHT  O3    O  O     0  -0.412  -0.0801  -1.0233  -5.6205
 DHT  C4    C  CH2   0  -0.561  -1.0522   0.1614  -3.7902
 DHT  C5    C  CH1   0  -0.220  -0.9556  -0.1737  -2.2978
 DHT  C6    C  CH2   0  -0.414  -2.1407   0.3927  -1.5293
 DHT  C7    C  CH2   0  -0.420  -2.1167  -0.0834  -0.0849
 DHT  C8    C  CH1   0  -0.223  -0.7955   0.2415   0.6051
 DHT  C9    C  CH1   0  -0.173   0.4115  -0.2727  -0.2086
 DHT  C10   C  CT    0  -0.054   0.4027   0.2261  -1.6770
 DHT  C11   C  CH2   0  -0.450   1.7320   0.0027   0.5241
 DHT  C12   C  CH2   0  -0.400   1.7524  -0.5255   1.9610
 DHT  C13   C  CT    0  -0.102   0.5580  -0.0129   2.7576
 DHT  C14   C  CH1   0  -0.188  -0.7237  -0.3709   1.9942
 DHT  C15   C  CH2   0  -0.448  -1.8461  -0.0988   3.0001
 DHT  C16   C  CH2   0  -0.488  -1.2032  -0.4234   4.3683
 DHT  C17   C  CH1   0   0.102   0.2776  -0.7472   4.0707
 DHT  O17   O  OH1   0  -0.676   1.1773  -0.3791   5.0879
 DHT  C18   C  CH3   0  -0.668   0.6928   1.4912   3.0164
 DHT  C19   C  CH3   0  -0.698   0.6467   1.7393  -1.7421
 DHT  H11   H  HCH2  0   0.230   1.3804  -1.5830  -2.3310
 DHT  H12   H  HCH2  0   0.243   2.4851  -0.2412  -2.1159
 DHT  H21   H  HCH2  0   0.262   2.1929  -0.7916  -4.5177
 DHT  H22   H  HCH2  0   0.263   1.7029   0.8530  -4.1481
 DHT  H41   H  HCH2  0   0.258  -2.0013  -0.1913  -4.1993
 DHT  H42   H  HCH2  0   0.259  -1.0316   1.2486  -3.9278
 DHT  H5    H  HCH1  0   0.225  -1.0175  -1.2681  -2.2103
 DHT  H61   H  HCH2  0   0.228  -3.0717   0.0772  -2.0093
 DHT  H62   H  HCH2  0   0.216  -2.1290   1.4875  -1.5734
 DHT  H71   H  HCH2  0   0.204  -2.2786  -1.1682  -0.0609
 DHT  H72   H  HCH2  0   0.232  -2.9459   0.3618   0.4716
 DHT  H8    H  HCH1  0   0.210  -0.7308   1.3327   0.6975
 DHT  H9    H  HCH1  0   0.199   0.2967  -1.3672  -0.2646
 DHT  H111  H  HCH2  0   0.219   1.9312   1.0777   0.5306
 DHT  H112  H  HCH2  0   0.234   2.5620  -0.4507  -0.0216
 DHT  H121  H  HCH2  0   0.221   2.6946  -0.2408   2.4388
 DHT  H122  H  HCH2  0   0.210   1.7284  -1.6214   1.9470
 DHT  H14   H  HCH1  0   0.210  -0.6954  -1.4616   1.8443
 DHT  H151  H  HCH2  0   0.220  -2.1670   0.9456   2.9577
 DHT  H152  H  HCH2  0   0.231  -2.7295  -0.7057   2.7984
 DHT  H161  H  HCH2  0   0.227  -1.2626   0.4330   5.0435
 DHT  H162  H  HCH2  0   0.232  -1.6992  -1.2557   4.8706
 DHT  H17   H  HCH1  0   0.194   0.3669  -1.8258   3.8655
 DHT  HO7   H  HOH1  0   0.447   0.9655  -0.8908   5.8741
 DHT  H181  H  HCH3  0   0.226   0.7337   2.0669   2.0920
 DHT  H182  H  HCH3  0   0.230  -0.1366   1.8928   3.5997
 DHT  H183  H  HCH3  0   0.230   1.6106   1.7039   3.5659
 DHT  H191  H  HCH3  0   0.235   0.4462   2.1558  -2.7296
 DHT  H192  H  HCH3  0   0.237   0.0236   2.2903  -1.0380
 DHT  H193  H  HCH3  0   0.236   1.6854   1.9744  -1.5066

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
 DHT  C1   C2    single  1.532  0.020  1.532
 DHT  C1   C10   single  1.537  0.020  1.537
 DHT  C1   H11   single  0.970  0.020  1.090
 DHT  C1   H12   single  0.970  0.020  1.090
 DHT  C2   C3    single  1.504  0.020  1.504
 DHT  C2   H21   single  0.970  0.020  1.090
 DHT  C2   H22   single  0.970  0.020  1.090
 DHT  C3   O3    double  1.213  0.020  1.213
 DHT  C3   C4    single  1.504  0.020  1.504
 DHT  C4   C5    single  1.533  0.020  1.533
 DHT  C4   H41   single  0.970  0.020  1.090
 DHT  C4   H42   single  0.970  0.020  1.090
 DHT  C5   C6    single  1.522  0.020  1.522
 DHT  C5   C10   single  1.546  0.020  1.546
 DHT  C5   H5    single  0.970  0.020  1.090
 DHT  C6   C7    single  1.521  0.020  1.521
 DHT  C6   H61   single  0.970  0.020  1.090
 DHT  C6   H62   single  0.970  0.020  1.090
 DHT  C7   C8    single  1.525  0.020  1.525
 DHT  C7   H71   single  0.970  0.020  1.090
 DHT  C7   H72   single  0.970  0.020  1.090
 DHT  C8   C9    single  1.544  0.020  1.544
 DHT  C8   C14   single  1.520  0.020  1.520
 DHT  C8   H8    single  0.970  0.020  1.090
 DHT  C9   C10   single  1.551  0.020  1.551
 DHT  C9   C11   single  1.535  0.020  1.535
 DHT  C9   H9    single  0.970  0.020  1.090
 DHT  C10  C19   single  1.534  0.020  1.534
 DHT  C11  C12   single  1.531  0.020  1.531
 DHT  C11  H111  single  0.970  0.020  1.090
 DHT  C11  H112  single  0.970  0.020  1.090
 DHT  C12  C13   single  1.524  0.020  1.524
 DHT  C12  H121  single  0.970  0.020  1.090
 DHT  C12  H122  single  0.970  0.020  1.090
 DHT  C13  C14   single  1.534  0.020  1.534
 DHT  C13  C17   single  1.530  0.020  1.530
 DHT  C13  C18   single  1.532  0.020  1.532
 DHT  C14  C15   single  1.532  0.020  1.532
 DHT  C14  H14   single  0.970  0.020  1.090
 DHT  C15  C16   single  1.546  0.020  1.546
 DHT  C15  H151  single  0.970  0.020  1.090
 DHT  C15  H152  single  0.970  0.020  1.090
 DHT  C16  C17   single  1.545  0.020  1.545
 DHT  C16  H161  single  0.970  0.020  1.090
 DHT  C16  H162  single  0.970  0.020  1.090
 DHT  C17  O17   single  1.407  0.020  1.407
 DHT  C17  H17   single  0.970  0.020  1.090
 DHT  O17  HO7   single  0.850  0.020  0.980
 DHT  C18  H181  single  0.970  0.020  1.090
 DHT  C18  H182  single  0.970  0.020  1.090
 DHT  C18  H183  single  0.970  0.020  1.090
 DHT  C19  H191  single  0.970  0.020  1.090
 DHT  C19  H192  single  0.970  0.020  1.090
 DHT  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
 DHT  H12   C1   H11   106.43  3.000
 DHT  H12   C1   C10   110.88  3.000
 DHT  H11   C1   C10   108.98  3.000
 DHT  H12   C1   C2    107.73  3.000
 DHT  H11   C1   C2    109.03  3.000
 DHT  C10   C1   C2    113.54  3.000
 DHT  H22   C2   H21   106.75  3.000
 DHT  H22   C2   C3    107.03  3.000
 DHT  H21   C2   C3    109.96  3.000
 DHT  H22   C2   C1    109.44  3.000
 DHT  H21   C2   C1    110.85  3.000
 DHT  C3    C2   C1    112.56  3.000
 DHT  C4    C3   O3    122.56  3.000
 DHT  C4    C3   C2    114.81  3.000
 DHT  O3    C3   C2    122.63  3.000
 DHT  H42   C4   H41   106.84  3.000
 DHT  H42   C4   C5    109.75  3.000
 DHT  H41   C4   C5    110.42  3.000
 DHT  H42   C4   C3    107.88  3.000
 DHT  H41   C4   C3    109.62  3.000
 DHT  C5    C4   C3    112.16  3.000
 DHT  H5    C5   C10   105.96  3.000
 DHT  H5    C5   C6    106.64  3.000
 DHT  C10   C5   C6    112.65  3.000
 DHT  H5    C5   C4    106.95  3.000
 DHT  C10   C5   C4    112.94  3.000
 DHT  C6    C5   C4    111.18  3.000
 DHT  H62   C6   H61   106.23  3.000
 DHT  H62   C6   C7    110.53  3.000
 DHT  H61   C6   C7    109.86  3.000
 DHT  H62   C6   C5    110.08  3.000
 DHT  H61   C6   C5    109.51  3.000
 DHT  C7    C6   C5    110.54  3.000
 DHT  H72   C7   H71   106.24  3.000
 DHT  H72   C7   C8    109.87  3.000
 DHT  H71   C7   C8    109.18  3.000
 DHT  H72   C7   C6    110.12  3.000
 DHT  H71   C7   C6    109.14  3.000
 DHT  C8    C7   C6    112.11  3.000
 DHT  H8    C8   C14   108.72  3.000
 DHT  H8    C8   C9    109.24  3.000
 DHT  C14   C8   C9    108.09  3.000
 DHT  H8    C8   C7    107.52  3.000
 DHT  C14   C8   C7    111.62  3.000
 DHT  C9    C8   C7    111.58  3.000
 DHT  H9    C9   C11   106.98  3.000
 DHT  H9    C9   C10   105.71  3.000
 DHT  C11   C9   C10   113.53  3.000
 DHT  H9    C9   C8    106.02  3.000
 DHT  C11   C9   C8    111.18  3.000
 DHT  C10   C9   C8    112.80  3.000
 DHT  C19   C10  C9    110.88  3.000
 DHT  C19   C10  C5    112.20  3.000
 DHT  C9    C10  C5    107.58  3.000
 DHT  C19   C10  C1    109.48  3.000
 DHT  C9    C10  C1    109.78  3.000
 DHT  C5    C10  C1    106.81  3.000
 DHT  H112  C11  H111  105.83  3.000
 DHT  H112  C11  C12   108.40  3.000
 DHT  H111  C11  C12   109.35  3.000
 DHT  H112  C11  C9    109.92  3.000
 DHT  H111  C11  C9    109.63  3.000
 DHT  C12   C11  C9    113.42  3.000
 DHT  H122  C12  H121  106.53  3.000
 DHT  H122  C12  C13   109.01  3.000
 DHT  H121  C12  C13   111.04  3.000
 DHT  H122  C12  C11   109.43  3.000
 DHT  H121  C12  C11   109.36  3.000
 DHT  C13   C12  C11   111.34  3.000
 DHT  C18   C13  C17   110.01  3.000
 DHT  C18   C13  C14   112.75  3.000
 DHT  C17   C13  C14    99.31  3.000
 DHT  C18   C13  C12   110.45  3.000
 DHT  C17   C13  C12   115.50  3.000
 DHT  C14   C13  C12   108.43  3.000
 DHT  H14   C14  C15   106.51  3.000
 DHT  H14   C14  C13   106.10  3.000
 DHT  C15   C14  C13   104.13  3.000
 DHT  H14   C14  C8    106.01  3.000
 DHT  C15   C14  C8    119.61  3.000
 DHT  C13   C14  C8    113.59  3.000
 DHT  H152  C15  H151  106.66  3.000
 DHT  H152  C15  C16   112.56  3.000
 DHT  H151  C15  C16   110.91  3.000
 DHT  H152  C15  C14   111.92  3.000
 DHT  H151  C15  C14   111.06  3.000
 DHT  C16   C15  C14   103.84  3.000
 DHT  H162  C16  H161  106.79  3.000
 DHT  H162  C16  C17   111.38  3.000
 DHT  H161  C16  C17   109.61  3.000
 DHT  H162  C16  C15   112.23  3.000
 DHT  H161  C16  C15   111.09  3.000
 DHT  C17   C16  C15   105.79  3.000
 DHT  H17   C17  O17   109.81  3.000
 DHT  H17   C17  C16   108.59  3.000
 DHT  O17   C17  C16   114.76  3.000
 DHT  H17   C17  C13   107.17  3.000
 DHT  O17   C17  C13   112.19  3.000
 DHT  C16   C17  C13   103.91  3.000
 DHT  HO7   O17  C17   108.12  3.000
 DHT  H183  C18  H182  107.37  3.000
 DHT  H183  C18  H181  107.02  3.000
 DHT  H182  C18  H181  106.72  3.000
 DHT  H183  C18  C13   110.53  3.000
 DHT  H182  C18  C13   112.64  3.000
 DHT  H181  C18  C13   112.25  3.000
 DHT  H193  C19  H192  107.22  3.000
 DHT  H193  C19  H191  106.76  3.000
 DHT  H192  C19  H191  106.68  3.000
 DHT  H193  C19  C10   110.79  3.000
 DHT  H192  C19  C10   112.36  3.000
 DHT  H191  C19  C10   112.70  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
 DHT  Var_01  C4   C3   C2   C1    46.53  30.0  1
 DHT  Var_02  C5   C4   C3   C2   -47.41  30.0  1
 DHT  Var_03  C10  C1   C2   C3   -52.46  30.0  1
 DHT  Var_04  C8   C7   C6   C5    54.90  30.0  1
 DHT  Var_05  C13  C12  C11  C9   -53.46  30.0  1
 DHT  Var_06  C17  C16  C15  C14    4.56  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
 DHT  chir_01  C5   C4   C6   C10  positiv
 DHT  chir_02  C8   C14  C9   C7   negativ
 DHT  chir_03  C9   C11  C10  C8   positiv
 DHT  chir_04  C10  C5   C9   C1   negativ
 DHT  chir_05  C13  C14  C17  C12  negativ
 DHT  chir_06  C14  C8   C13  C15  negativ
 DHT  chir_07  C17  O17  C16  C13  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
 DHT  plan-1  C2  0.020
 DHT  plan-1  C3  0.020
 DHT  plan-1  O3  0.020
 DHT  plan-1  C4  0.020

