# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:00:59 2022
#   Inital geometry file: a 45 line input string
#   Ligand name: (methylsulfanyl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1ccccc1
#
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
 16R  16R  '(methylsulfanyl)benzene  '  ligand  16  8  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_16R
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
 16R  C8  C  CH3   0  -0.796  -2.6604   0.9555  -0.0203
 16R  S7  S  S2    0   0.038  -1.7944  -0.6217  -0.1091
 16R  C4  C  CR6   0  -0.105  -0.0927  -0.1693  -0.0660
 16R  C3  C  CR16  0  -0.267   0.8333  -1.2147  -0.0206
 16R  C5  C  CR16  0  -0.264   0.3646   1.1458  -0.0814
 16R  C6  C  CR16  0  -0.236   1.7294   1.4071  -0.0505
 16R  C1  C  CR16  0  -0.272   2.6487   0.3699  -0.0067
 16R  C2  C  CR16  0  -0.242   2.1912  -0.9430   0.0075
 16R  H1  H  HCH3  0   0.295  -3.7212   0.7130  -0.0038
 16R  H2  H  HCH3  0   0.275  -2.4122   1.4977   0.8903
 16R  H3  H  HCH3  0   0.274  -2.4619   1.5802  -0.8892
 16R  H4  H  HCR6  0   0.262   0.4916  -2.2431  -0.0043
 16R  H5  H  HCR6  0   0.265  -0.3286   1.9745  -0.1181
 16R  H6  H  HCR6  0   0.259   2.0695   2.4349  -0.0626
 16R  H7  H  HCR6  0   0.256   3.7100   0.5785   0.0167
 16R  H8  H  HCR6  0   0.260   2.8954  -1.7639   0.0439

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
 16R  C6  C5  aromatic  1.390  0.020  1.390
 16R  C6  C1  aromatic  1.387  0.020  1.387
 16R  C5  C4  aromatic  1.392  0.020  1.392
 16R  C1  C2  aromatic  1.390  0.020  1.390
 16R  C4  S7  single    1.761  0.020  1.761
 16R  C4  C3  aromatic  1.397  0.020  1.397
 16R  S7  C8  single    1.801  0.020  1.801
 16R  C2  C3  aromatic  1.385  0.020  1.385
 16R  C8  H1  single    0.970  0.020  1.090
 16R  C8  H2  single    0.970  0.020  1.090
 16R  C8  H3  single    0.970  0.020  1.090
 16R  C3  H4  single    0.930  0.020  1.080
 16R  C5  H5  single    0.930  0.020  1.080
 16R  C6  H6  single    0.930  0.020  1.080
 16R  C1  H7  single    0.930  0.020  1.080
 16R  C2  H8  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
 16R  H3  C8  H2  109.89  3.000
 16R  H3  C8  H1  108.53  3.000
 16R  H2  C8  H1  108.70  3.000
 16R  H3  C8  S7  112.05  3.000
 16R  H2  C8  S7  111.57  3.000
 16R  H1  C8  S7  105.92  3.000
 16R  C4  S7  C8  103.79  3.000
 16R  C5  C4  C3  119.29  3.000
 16R  C3  C4  S7  116.67  3.000
 16R  C5  C4  S7  124.03  3.000
 16R  H4  C3  C2  119.66  3.000
 16R  H4  C3  C4  120.10  3.000
 16R  C2  C3  C4  120.24  3.000
 16R  H5  C5  C6  119.09  3.000
 16R  H5  C5  C4  120.92  3.000
 16R  C6  C5  C4  119.99  3.000
 16R  H6  C6  C1  120.15  3.000
 16R  H6  C6  C5  119.12  3.000
 16R  C1  C6  C5  120.73  3.000
 16R  H7  C1  C2  120.31  3.000
 16R  H7  C1  C6  120.45  3.000
 16R  C2  C1  C6  119.24  3.000
 16R  H8  C2  C1  120.16  3.000
 16R  H8  C2  C3  119.33  3.000
 16R  C1  C2  C3  120.51  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
 16R  CONST_01  C1  C6  C5  C4     0.00   0.0  0
 16R  CONST_02  C1  C2  C3  C4     0.00   0.0  0
 16R  CONST_03  C6  C5  C4  C3     0.00   0.0  0
 16R  CONST_04  C6  C1  C2  C3     0.00   0.0  0
 16R  CONST_05  C2  C1  C6  C5     0.00   0.0  0
 16R  CONST_06  C2  C3  C4  C5     0.00   0.0  0
 16R  CONST_07  C6  C5  C4  S7   180.00   0.0  0
 16R  CONST_08  C2  C3  C4  S7   180.00   0.0  0
 16R  CONST_09  H6  C6  C5  C4   180.00   0.0  0
 16R  CONST_10  H8  C2  C3  C4   180.00   0.0  0
 16R  CONST_11  H5  C5  C4  C3   180.00   0.0  0
 16R  CONST_12  H7  C1  C2  C3   180.00   0.0  0
 16R  CONST_13  H4  C3  C4  C5   180.00   0.0  0
 16R  Var_01    C5  C4  S7  C8    -4.97  30.0  3
 16R  Var_02    H1  C8  S7  C4  -177.76  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
 16R  plan-1  S7  0.020
 16R  plan-1  C4  0.020
 16R  plan-1  C3  0.020
 16R  plan-1  C5  0.020
 16R  plan-1  C6  0.020
 16R  plan-1  C1  0.020
 16R  plan-1  C2  0.020
 16R  plan-1  H4  0.020
 16R  plan-1  H5  0.020
 16R  plan-1  H6  0.020
 16R  plan-1  H7  0.020
 16R  plan-1  H8  0.020

