# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 07:57:26 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-methyl-2-sulfanylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(O)c(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
 HT4  HT4  4-methyl-2-sulfanylphenol  ligand  17  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HT4
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
 HT4  O1  O  OH1   0  -0.621  -1.6606  -1.8653   0.1368
 HT4  C1  C  CR6   0   0.388  -0.5424  -1.1259   0.1022
 HT4  C6  C  CR16  0  -0.324   0.6878  -1.7832   0.1068
 HT4  C5  C  CR16  0  -0.279   1.8652  -1.0601   0.0731
 HT4  C4  C  CR6   0   0.082   1.8701   0.3361   0.0368
 HT4  C7  C  CH3   0  -0.721   3.1591   1.1052   0.0058
 HT4  C3  C  CR16  0  -0.272   0.6418   0.9805   0.0341
 HT4  C2  C  CR6   0  -0.266  -0.5563   0.2702   0.0580
 HT4  S1  S  S2    0  -0.217  -2.1151   1.1224   0.1153
 HT4  H1  H  HOH1  0   0.465  -2.4318  -1.2775   0.1612
 HT4  H2  H  HCR6  0   0.266   0.7124  -2.8654   0.1368
 HT4  H3  H  HCR6  0   0.255   2.8058  -1.5986   0.0780
 HT4  H4  H  HCH3  0   0.244   3.7528   0.9276   0.9040
 HT4  H5  H  HCH3  0   0.244   3.7753   0.8155  -0.8466
 HT4  H6  H  HCH3  0   0.243   2.9799   2.1774  -0.0638
 HT4  H7  H  HCR6  0   0.262   0.6018   2.0631   0.0105
 HT4  H8  H  HSH1  0   0.251  -2.3601   1.1756  -1.2016

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
 HT4  C7  C4  single    1.501  0.020  1.501
 HT4  C4  C3  aromatic  1.387  0.020  1.387
 HT4  C4  C5  aromatic  1.397  0.020  1.397
 HT4  C3  C2  aromatic  1.393  0.020  1.393
 HT4  C5  C6  aromatic  1.382  0.020  1.382
 HT4  C2  S1  single    1.777  0.020  1.777
 HT4  C2  C1  aromatic  1.397  0.020  1.397
 HT4  C6  C1  aromatic  1.395  0.020  1.395
 HT4  C1  O1  single    1.341  0.020  1.341
 HT4  O1  H1  single    0.850  0.020  0.980
 HT4  C6  H2  single    0.930  0.020  1.080
 HT4  C5  H3  single    0.930  0.020  1.080
 HT4  C7  H4  single    0.970  0.020  1.090
 HT4  C7  H5  single    0.970  0.020  1.090
 HT4  C7  H6  single    0.970  0.020  1.090
 HT4  C3  H7  single    0.930  0.020  1.080
 HT4  S1  H8  single    1.200  0.020  1.300

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
 HT4  H1  O1  C1  109.24  3.000
 HT4  C2  C1  C6  118.68  3.000
 HT4  C6  C1  O1  118.39  3.000
 HT4  C2  C1  O1  122.93  3.000
 HT4  H2  C6  C5  120.28  3.000
 HT4  H2  C6  C1  119.41  3.000
 HT4  C5  C6  C1  120.31  3.000
 HT4  H3  C5  C4  119.59  3.000
 HT4  H3  C5  C6  118.64  3.000
 HT4  C4  C5  C6  121.78  3.000
 HT4  C3  C4  C7  121.48  3.000
 HT4  C3  C4  C5  117.48  3.000
 HT4  C7  C4  C5  121.05  3.000
 HT4  H6  C7  H5  107.72  3.000
 HT4  H6  C7  H4  107.60  3.000
 HT4  H5  C7  H4  107.01  3.000
 HT4  H6  C7  C4  111.37  3.000
 HT4  H5  C7  C4  111.41  3.000
 HT4  H4  C7  C4  111.51  3.000
 HT4  H7  C3  C2  118.56  3.000
 HT4  H7  C3  C4  119.80  3.000
 HT4  C2  C3  C4  121.64  3.000
 HT4  S1  C2  C3  120.68  3.000
 HT4  S1  C2  C1  119.14  3.000
 HT4  C3  C2  C1  120.11  3.000
 HT4  H8  S1  C2   98.50  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
 HT4  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 HT4  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 HT4  CONST_03  C3  C4  C5  C6    0.00   0.0  0
 HT4  CONST_04  C3  C2  C1  C6    0.00   0.0  0
 HT4  CONST_05  C2  C3  C4  C5    0.00   0.0  0
 HT4  CONST_06  C2  C1  C6  C5    0.00   0.0  0
 HT4  CONST_07  C3  C2  C1  O1  180.00   0.0  0
 HT4  CONST_08  C5  C6  C1  O1  180.00   0.0  0
 HT4  CONST_09  C7  C4  C5  C6  180.00   0.0  0
 HT4  CONST_10  S1  C2  C1  C6  180.00   0.0  0
 HT4  CONST_11  S1  C2  C3  C4  180.00   0.0  0
 HT4  CONST_12  C2  C3  C4  C7  180.00   0.0  0
 HT4  CONST_13  H7  C3  C2  C1  180.00   0.0  0
 HT4  CONST_14  H3  C5  C6  C1  180.00   0.0  0
 HT4  CONST_15  H2  C6  C5  C4  180.00   0.0  0
 HT4  Var_01    H4  C7  C4  C5  -62.24  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
 HT4  plan-1  O1  0.020
 HT4  plan-1  C1  0.020
 HT4  plan-1  C6  0.020
 HT4  plan-1  C5  0.020
 HT4  plan-1  C4  0.020
 HT4  plan-1  C7  0.020
 HT4  plan-1  C3  0.020
 HT4  plan-1  C2  0.020
 HT4  plan-1  S1  0.020
 HT4  plan-1  H2  0.020
 HT4  plan-1  H3  0.020
 HT4  plan-1  H7  0.020

