# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 14:10:07 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 3-methylbenzenethiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(S)c1
#
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
 M3T  M3T  '3-methylbenzenethiol     '  ligand  16  8  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_M3T
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
 M3T  C7  C  CH3   0  -0.721   2.7453   1.4357   0.0299
 M3T  C3  C  CR6   0   0.107   1.6101   0.4544  -0.0113
 M3T  C2  C  CR16  0  -0.285   0.2904   0.9028  -0.0338
 M3T  C1  C  CR6   0  -0.120  -0.7703   0.0043  -0.0394
 M3T  S1  S  S2    0  -0.203  -2.4276   0.6435   0.0094
 M3T  C6  C  CR16  0  -0.259  -0.5231  -1.3652  -0.0253
 M3T  C5  C  CR16  0  -0.231   0.7874  -1.8177  -0.0317
 M3T  C4  C  CR16  0  -0.305   1.8452  -0.9179  -0.0194
 M3T  H1  H  HCH3  0   0.251   3.0176   1.6723   1.0605
 M3T  H2  H  HCH3  0   0.246   3.6354   1.0396  -0.4575
 M3T  H3  H  HCH3  0   0.245   2.4805   2.3729  -0.4587
 M3T  H4  H  HCR6  0   0.260   0.0911   1.9678  -0.0554
 M3T  H5  H  HSH1  0   0.239  -2.9212  -0.0368  -1.0321
 M3T  H6  H  HCR6  0   0.266  -1.3441  -2.0700  -0.0156
 M3T  H7  H  HCR6  0   0.259   0.9842  -2.8821  -0.0380
 M3T  H8  H  HCR6  0   0.251   2.8637  -1.2879  -0.0179

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
 M3T  C7  C3  single    1.501  0.020  1.501
 M3T  C3  C2  aromatic  1.394  0.020  1.394
 M3T  C3  C4  aromatic  1.392  0.020  1.392
 M3T  C2  C1  aromatic  1.390  0.020  1.390
 M3T  C4  C5  aromatic  1.389  0.020  1.389
 M3T  C1  S1  single    1.777  0.020  1.777
 M3T  C1  C6  aromatic  1.392  0.020  1.392
 M3T  C5  C6  aromatic  1.386  0.020  1.386
 M3T  C7  H1  single    0.970  0.020  1.090
 M3T  C7  H2  single    0.970  0.020  1.090
 M3T  C7  H3  single    0.970  0.020  1.090
 M3T  C2  H4  single    0.930  0.020  1.080
 M3T  S1  H5  single    1.200  0.020  1.300
 M3T  C6  H6  single    0.930  0.020  1.080
 M3T  C5  H7  single    0.930  0.020  1.080
 M3T  C4  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
 M3T  H3  C7  H2  108.10  3.000
 M3T  H3  C7  H1  107.31  3.000
 M3T  H2  C7  H1  107.30  3.000
 M3T  H3  C7  C3  111.48  3.000
 M3T  H2  C7  C3  111.59  3.000
 M3T  H1  C7  C3  110.86  3.000
 M3T  C4  C3  C2  118.48  3.000
 M3T  C4  C3  C7  121.12  3.000
 M3T  C2  C3  C7  120.40  3.000
 M3T  H4  C2  C1  119.65  3.000
 M3T  H4  C2  C3  119.38  3.000
 M3T  C1  C2  C3  120.97  3.000
 M3T  C6  C1  S1  121.29  3.000
 M3T  C6  C1  C2  120.03  3.000
 M3T  S1  C1  C2  118.62  3.000
 M3T  H5  S1  C1   98.03  3.000
 M3T  H6  C6  C5  120.30  3.000
 M3T  H6  C6  C1  120.42  3.000
 M3T  C5  C6  C1  119.27  3.000
 M3T  H7  C5  C4  119.92  3.000
 M3T  H7  C5  C6  119.53  3.000
 M3T  C4  C5  C6  120.56  3.000
 M3T  H8  C4  C5  119.64  3.000
 M3T  H8  C4  C3  119.69  3.000
 M3T  C5  C4  C3  120.67  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
 M3T  CONST_01  C6  C1  C2  C3    0.00   0.0  0
 M3T  CONST_02  C6  C5  C4  C3    0.00   0.0  0
 M3T  CONST_03  C5  C4  C3  C2    0.00   0.0  0
 M3T  CONST_04  C5  C6  C1  C2    0.00   0.0  0
 M3T  CONST_05  C4  C3  C2  C1    0.00   0.0  0
 M3T  CONST_06  C4  C5  C6  C1    0.00   0.0  0
 M3T  CONST_07  C1  C2  C3  C7  180.00   0.0  0
 M3T  CONST_08  C5  C4  C3  C7  180.00   0.0  0
 M3T  CONST_09  S1  C1  C2  C3  180.00   0.0  0
 M3T  CONST_10  C5  C6  C1  S1  180.00   0.0  0
 M3T  CONST_11  H7  C5  C4  C3  180.00   0.0  0
 M3T  CONST_12  H8  C4  C3  C2  180.00   0.0  0
 M3T  CONST_13  H6  C6  C1  C2  180.00   0.0  0
 M3T  CONST_14  H4  C2  C1  C6  180.00   0.0  0
 M3T  Var_01    H1  C7  C3  C2   90.10  30.0  2

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
 M3T  plan-1  C7  0.020
 M3T  plan-1  C3  0.020
 M3T  plan-1  C2  0.020
 M3T  plan-1  C1  0.020
 M3T  plan-1  S1  0.020
 M3T  plan-1  C6  0.020
 M3T  plan-1  C5  0.020
 M3T  plan-1  C4  0.020
 M3T  plan-1  H4  0.020
 M3T  plan-1  H6  0.020
 M3T  plan-1  H7  0.020
 M3T  plan-1  H8  0.020

