# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 20:04:27 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2-[(R)-octylsulfinyl]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC[S@@](=O)CCO
#
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
 OES  OES  2-[(R)-octylsulfinyl]ethanol  ligand  35  13  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OES
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
 OES  C1    C  CH3   0  -0.662  -0.2171  -0.0304   7.6360
 OES  C2    C  CH2   0  -0.418   0.5835   0.1720   6.3571
 OES  C3    C  CH2   0  -0.406  -0.2453  -0.0504   5.0981
 OES  C4    C  CH2   0  -0.412   0.5479   0.1368   3.8111
 OES  C5    C  CH2   0  -0.413  -0.2814  -0.1038   2.5560
 OES  C6    C  CH2   0  -0.410   0.5130   0.0815   1.2696
 OES  C7    C  CH2   0  -0.423  -0.3114  -0.2184   0.0224
 OES  C8    C  CH2   0  -0.599   0.4923   0.0093  -1.2476
 OES  S2    S  S3    0   0.718  -0.4608  -0.5266  -2.6949
 OES  C22   C  CH2   0  -0.619   0.6475   0.1452  -3.9616
 OES  C23   C  CH2   0  -0.134   0.1258  -0.2138  -5.3405
 OES  O2    O  O     0  -0.789  -1.7214   0.3097  -2.7390
 OES  O3    O  OH1   0  -0.667   1.0063   0.3473  -6.2850
 OES  HC11  H  HCH3  0   0.215  -0.6250  -1.0417   7.6884
 OES  HC12  H  HCH3  0   0.225   0.3981   0.1232   8.5239
 OES  HC13  H  HCH3  0   0.215  -1.0569   0.6648   7.6920
 OES  HC21  H  HCH2  0   0.210   1.0019   1.1833   6.3415
 OES  HC22  H  HCH2  0   0.210   1.4400  -0.5096   6.3515
 OES  HC31  H  HCH2  0   0.206  -0.6693  -1.0607   5.1181
 OES  HC32  H  HCH2  0   0.206  -1.0997   0.6357   5.1015
 OES  HC41  H  HCH2  0   0.208   0.9649   1.1496   3.7848
 OES  HC42  H  HCH2  0   0.207   1.4061  -0.5445   3.8128
 OES  HC51  H  HCH2  0   0.210  -0.6944  -1.1180   2.5838
 OES  HC52  H  HCH2  0   0.211  -1.1413   0.5747   2.5519
 OES  HC61  H  HCH2  0   0.218   0.8948   1.1065   1.2205
 OES  HC62  H  HCH2  0   0.216   1.3906  -0.5729   1.2859
 OES  HC71  H  HCH2  0   0.233  -0.6595  -1.2553   0.0617
 OES  HC72  H  HCH2  0   0.236  -1.2014   0.4148   0.0066
 OES  HC81  H  HCH2  0   0.283   0.7542   1.0623  -1.3746
 OES  HC82  H  HCH2  0   0.278   1.4084  -0.5860  -1.2504
 OES  H221  H  HCH2  0   0.289   0.6952   1.2274  -3.8193
 OES  H222  H  HCH2  0   0.283   1.6375  -0.2835  -3.7916
 OES  H231  H  HCH2  0   0.209   0.0707  -1.3057  -5.4344
 OES  H232  H  HCH2  0   0.209  -0.8933   0.1734  -5.4563
 OES  HO31  H  HOH1  0   0.459   0.6679   0.1495  -7.1632

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
 OES  C1   C2    single  1.522  0.020  1.522
 OES  C1   HC11  single  0.970  0.020  1.090
 OES  C1   HC12  single  0.970  0.020  1.090
 OES  C1   HC13  single  0.970  0.020  1.090
 OES  C2   C3    single  1.524  0.020  1.524
 OES  C2   HC21  single  0.970  0.020  1.090
 OES  C2   HC22  single  0.970  0.020  1.090
 OES  C3   C4    single  1.523  0.020  1.523
 OES  C3   HC31  single  0.970  0.020  1.090
 OES  C3   HC32  single  0.970  0.020  1.090
 OES  C4   C5    single  1.523  0.020  1.523
 OES  C4   HC41  single  0.970  0.020  1.090
 OES  C4   HC42  single  0.970  0.020  1.090
 OES  C5   C6    single  1.523  0.020  1.523
 OES  C5   HC51  single  0.970  0.020  1.090
 OES  C5   HC52  single  0.970  0.020  1.090
 OES  C6   C7    single  1.525  0.020  1.525
 OES  C6   HC61  single  0.970  0.020  1.090
 OES  C6   HC62  single  0.970  0.020  1.090
 OES  C7   C8    single  1.520  0.020  1.520
 OES  C7   HC71  single  0.970  0.020  1.090
 OES  C7   HC72  single  0.970  0.020  1.090
 OES  C8   S2    single  1.814  0.020  1.814
 OES  C8   HC81  single  0.970  0.020  1.090
 OES  C8   HC82  single  0.970  0.020  1.090
 OES  S2   C22   single  1.812  0.020  1.812
 OES  S2   O2    double  1.513  0.020  1.513
 OES  C22  C23   single  1.517  0.020  1.517
 OES  C22  H221  single  0.970  0.020  1.090
 OES  C22  H222  single  0.970  0.020  1.090
 OES  C23  O3    single  1.408  0.020  1.408
 OES  C23  H231  single  0.970  0.020  1.090
 OES  C23  H232  single  0.970  0.020  1.090
 OES  O3   HO31  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
 OES  HC13  C1   HC12  107.60  3.000
 OES  HC13  C1   HC11  107.46  3.000
 OES  HC12  C1   HC11  107.59  3.000
 OES  HC13  C1   C2    111.28  3.000
 OES  HC12  C1   C2    111.62  3.000
 OES  HC11  C1   C2    111.10  3.000
 OES  HC22  C2   HC21  106.04  3.000
 OES  HC22  C2   C3    109.30  3.000
 OES  HC21  C2   C3    109.33  3.000
 OES  HC22  C2   C1    109.45  3.000
 OES  HC21  C2   C1    109.62  3.000
 OES  C3    C2   C1    112.87  3.000
 OES  HC32  C3   HC31  105.99  3.000
 OES  HC32  C3   C4    109.37  3.000
 OES  HC31  C3   C4    109.28  3.000
 OES  HC32  C3   C2    109.28  3.000
 OES  HC31  C3   C2    109.27  3.000
 OES  C4    C3   C2    113.39  3.000
 OES  HC42  C4   HC41  106.06  3.000
 OES  HC42  C4   C5    109.23  3.000
 OES  HC41  C4   C5    109.48  3.000
 OES  HC42  C4   C3    109.27  3.000
 OES  HC41  C4   C3    109.40  3.000
 OES  C5    C4   C3    113.15  3.000
 OES  HC52  C5   HC51  106.11  3.000
 OES  HC52  C5   C6    109.32  3.000
 OES  HC51  C5   C6    109.31  3.000
 OES  HC52  C5   C4    109.43  3.000
 OES  HC51  C5   C4    109.31  3.000
 OES  C6    C5   C4    113.12  3.000
 OES  HC62  C6   HC61  106.30  3.000
 OES  HC62  C6   C7    109.15  3.000
 OES  HC61  C6   C7    109.64  3.000
 OES  HC62  C6   C5    109.43  3.000
 OES  HC61  C6   C5    109.49  3.000
 OES  C7    C6   C5    112.64  3.000
 OES  HC72  C7   HC71  106.89  3.000
 OES  HC72  C7   C8    109.38  3.000
 OES  HC71  C7   C8    109.88  3.000
 OES  HC72  C7   C6    109.77  3.000
 OES  HC71  C7   C6    109.20  3.000
 OES  C8    C7   C6    111.60  3.000
 OES  HC82  C8   HC81  108.90  3.000
 OES  HC82  C8   S2    106.11  3.000
 OES  HC81  C8   S2    108.54  3.000
 OES  HC82  C8   C7    111.34  3.000
 OES  HC81  C8   C7    111.61  3.000
 OES  S2    C8   C7    110.16  3.000
 OES  O2    S2   C22   106.51  3.000
 OES  O2    S2   C8    107.32  3.000
 OES  C22   S2   C8     97.29  3.000
 OES  H222  C22  H221  109.20  3.000
 OES  H222  C22  C23   111.12  3.000
 OES  H221  C22  C23   111.58  3.000
 OES  H222  C22  S2    107.46  3.000
 OES  H221  C22  S2    107.63  3.000
 OES  C23   C22  S2    109.71  3.000
 OES  H232  C23  H231  107.20  3.000
 OES  H232  C23  O3    111.70  3.000
 OES  H231  C23  O3    111.75  3.000
 OES  H232  C23  C22   109.39  3.000
 OES  H231  C23  C22   109.30  3.000
 OES  O3    C23  C22   107.48  3.000
 OES  HO31  O3   C23   108.09  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
 OES  Var_01  C4    C3   C2   C1  -179.48  30.0  3
 OES  Var_02  C5    C4   C3   C2   179.28  30.0  3
 OES  Var_03  C6    C5   C4   C3  -179.91  30.0  3
 OES  Var_04  C7    C6   C5   C4   177.61  30.0  3
 OES  Var_05  C8    C7   C6   C5   178.49  30.0  3
 OES  Var_06  S2    C8   C7   C6   173.94  30.0  3
 OES  Var_07  C22   S2   C8   C7   170.77  30.0  3
 OES  Var_08  C23   C22  S2   C8   177.39  30.0  3
 OES  Var_09  O3    C23  C22  S2   179.06  30.0  3
 OES  Var_10  HC11  C1   C2   C3    59.31  30.0  3

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
 OES  plan-1  C8   0.020
 OES  plan-1  S2   0.020
 OES  plan-1  C22  0.020
 OES  plan-1  O2   0.020

