# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 06:24:27 2021
#   Inital geometry file: a 67 line input string
#   Ligand name: (1R)-2-(methylsulfonyl)-1-phenylethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)C[C@H](O)c1ccccc1
#
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
 VWD  VWD  (1R)-2-(methylsulfonyl)-1-phenylethan-1-ol  ligand  25  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VWD
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
 VWD  C4   C  CR6   0   0.096  -17.2390  41.8129  -19.5220
 VWD  C5   C  CR16  0  -0.294  -16.3195  41.7634  -18.4778
 VWD  C6   C  CR16  0  -0.239  -15.1974  42.5806  -18.4960
 VWD  C7   C  CR16  0  -0.265  -14.9842  43.4557  -19.5535
 VWD  C8   C  CR16  0  -0.240  -15.8995  43.5097  -20.5959
 VWD  C1   C  CH3   0  -0.783  -22.2120  41.7776  -17.7244
 VWD  O1   O  OS    0  -0.691  -21.0878  39.5475  -18.5942
 VWD  O2   O  OS    0  -0.678  -21.6266  41.3360  -20.2631
 VWD  C2   C  CH2   0  -0.643  -19.5499  41.7013  -18.6628
 VWD  C3   C  CH1   0  -0.019  -18.4879  40.9678  -19.4996
 VWD  O3   O  OH1   0  -0.662  -18.1758  39.7062  -18.9755
 VWD  C9   C  CR16  0  -0.301  -17.0200  42.6903  -20.5783
 VWD  H1   H  HCR6  0   0.255  -16.4734  41.0860  -17.6479
 VWD  H2   H  HCR6  0   0.257  -14.4868  42.5330  -17.6811
 VWD  H3   H  HCR6  0   0.258  -14.1071  44.0898  -19.5659
 VWD  H4   H  HCR6  0   0.258  -15.7391  44.1844  -21.4268
 VWD  H5   H  HCH3  0   0.299  -21.8652  41.5363  -16.7227
 VWD  H6   H  HCH3  0   0.299  -22.1876  42.8522  -17.8905
 VWD  H7   H  HCH3  0   0.316  -23.2228  41.3997  -17.8731
 VWD  H8   H  HCH2  0   0.312  -19.3156  41.6512  -17.5974
 VWD  H9   H  HCH2  0   0.323  -19.6340  42.7479  -18.9577
 VWD  H10  H  HCH1  0   0.248  -18.8618  40.8908  -20.5308
 VWD  H11  H  HOH1  0   0.452  -18.9939  39.2081  -18.8553
 VWD  H12  H  HCR6  0   0.254  -17.7279  42.7323  -21.3979
 VWD  S1   S  S     0   1.189  -21.1718  40.9784  -18.9200

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
 VWD  C8  C9   aromatic  1.388  0.020  1.388
 VWD  C8  C7   aromatic  1.388  0.020  1.388
 VWD  C9  C4   aromatic  1.391  0.020  1.391
 VWD  O2  S1   double    1.462  0.020  1.462
 VWD  C7  C6   aromatic  1.389  0.020  1.389
 VWD  C4  C3   single    1.508  0.020  1.508
 VWD  C4  C5   aromatic  1.392  0.020  1.392
 VWD  C3  O3   single    1.401  0.020  1.401
 VWD  C3  C2   single    1.538  0.020  1.538
 VWD  S1  O1   double    1.470  0.020  1.470
 VWD  S1  C2   single    1.794  0.020  1.794
 VWD  S1  C1   single    1.775  0.020  1.775
 VWD  C6  C5   aromatic  1.388  0.020  1.388
 VWD  C5  H1   single    0.930  0.020  1.080
 VWD  C6  H2   single    0.930  0.020  1.080
 VWD  C7  H3   single    0.930  0.020  1.080
 VWD  C8  H4   single    0.930  0.020  1.080
 VWD  C1  H5   single    0.970  0.020  1.090
 VWD  C1  H6   single    0.970  0.020  1.090
 VWD  C1  H7   single    0.970  0.020  1.090
 VWD  C2  H8   single    0.970  0.020  1.090
 VWD  C2  H9   single    0.970  0.020  1.090
 VWD  C3  H10  single    0.970  0.020  1.090
 VWD  O3  H11  single    0.850  0.020  0.980
 VWD  C9  H12  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
 VWD  C9   C4  C3  119.69  3.000
 VWD  C3   C4  C5  121.05  3.000
 VWD  C9   C4  C5  119.22  3.000
 VWD  H1   C5  C6  119.57  3.000
 VWD  H1   C5  C4  120.23  3.000
 VWD  C6   C5  C4  120.20  3.000
 VWD  H2   C6  C7  120.01  3.000
 VWD  H2   C6  C5  119.66  3.000
 VWD  C7   C6  C5  120.33  3.000
 VWD  H3   C7  C8  120.20  3.000
 VWD  H3   C7  C6  120.14  3.000
 VWD  C8   C7  C6  119.66  3.000
 VWD  H4   C8  C9  119.83  3.000
 VWD  H4   C8  C7  120.19  3.000
 VWD  C9   C8  C7  119.98  3.000
 VWD  H7   C1  H6  110.05  3.000
 VWD  H7   C1  H5  110.16  3.000
 VWD  H6   C1  H5  110.67  3.000
 VWD  H7   C1  S1  107.19  3.000
 VWD  H6   C1  S1  109.20  3.000
 VWD  H5   C1  S1  109.50  3.000
 VWD  H9   C2  H8  108.93  3.000
 VWD  H9   C2  C3  111.33  3.000
 VWD  H8   C2  C3  111.15  3.000
 VWD  H9   C2  S1  106.15  3.000
 VWD  H8   C2  S1  108.38  3.000
 VWD  C3   C2  S1  110.73  3.000
 VWD  H10  C3  O3  111.31  3.000
 VWD  H10  C3  C2  107.99  3.000
 VWD  O3   C3  C2  112.31  3.000
 VWD  H10  C3  C4  107.87  3.000
 VWD  C2   C3  C4  108.21  3.000
 VWD  O3   C3  C4  109.00  3.000
 VWD  H11  O3  C3  108.80  3.000
 VWD  H12  C9  C8  119.65  3.000
 VWD  H12  C9  C4  119.74  3.000
 VWD  C8   C9  C4  120.61  3.000
 VWD  C2   S1  O2  108.31  3.000
 VWD  C2   S1  O1  107.98  3.000
 VWD  O2   S1  O1  117.34  3.000
 VWD  C2   S1  C1  104.58  3.000
 VWD  O1   S1  C1  108.82  3.000
 VWD  O2   S1  C1  109.05  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
 VWD  CONST_01  C7   C8  C9  C4    0.00   0.0  0
 VWD  CONST_02  C7   C6  C5  C4    0.00   0.0  0
 VWD  CONST_03  C8   C9  C4  C5    0.00   0.0  0
 VWD  CONST_04  C8   C7  C6  C5    0.00   0.0  0
 VWD  CONST_05  C9   C8  C7  C6    0.00   0.0  0
 VWD  CONST_06  C9   C4  C5  C6    0.00   0.0  0
 VWD  CONST_07  C3   C4  C5  C6  180.00   0.0  0
 VWD  CONST_08  C3   C4  C9  C8  180.00   0.0  0
 VWD  CONST_09  H4   C8  C9  C4  180.00   0.0  0
 VWD  CONST_10  H2   C6  C5  C4  180.00   0.0  0
 VWD  CONST_11  H12  C9  C4  C5  180.00   0.0  0
 VWD  CONST_12  H3   C7  C6  C5  180.00   0.0  0
 VWD  CONST_13  H1   C5  C6  C7  180.00   0.0  0
 VWD  Var_01    C3   C2  S1  C1  172.17  30.0  3
 VWD  Var_02    H5   C1  S1  O1   52.25  30.0  3

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
 VWD  chir_01  C3  C4  O3  C2  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
 VWD  plan-1  C4   0.020
 VWD  plan-1  C5   0.020
 VWD  plan-1  C6   0.020
 VWD  plan-1  C7   0.020
 VWD  plan-1  C8   0.020
 VWD  plan-1  C3   0.020
 VWD  plan-1  C9   0.020
 VWD  plan-1  H1   0.020
 VWD  plan-1  H2   0.020
 VWD  plan-1  H3   0.020
 VWD  plan-1  H4   0.020
 VWD  plan-1  H12  0.020

