# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 16:42:34 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2,3,4-trimethyl-1,3-thiazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1scc(C)[n+]1C
#
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
 TMT  TMT  2,3,4-trimethyl-1,3-thiazol-3-ium  ligand  18  8  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TMT
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
 TMT  S1   S  S2    0   0.374   1.0499   1.3273   0.0884
 TMT  C2   C  CR5   0   0.177   0.9794  -0.3565   0.0450
 TMT  N3   N  NR5   1  -0.427  -0.2726  -0.7793   0.0141
 TMT  C4   C  CR5   0   0.492  -1.2292   0.2249   0.0179
 TMT  C5   C  CR15  0  -0.572  -0.6564   1.4457   0.0587
 TMT  C6   C  CH3   0  -0.746   2.1799  -1.2216   0.0373
 TMT  C7   C  CH3   0  -0.546  -0.6462  -2.1879  -0.0535
 TMT  C8   C  CH3   0  -0.739  -2.6774  -0.0945  -0.0143
 TMT  H5   H  HCR5  0   0.342  -1.1540   2.4018   0.0732
 TMT  H61  H  HCH3  0   0.297   3.0843  -0.6191   0.0487
 TMT  H62  H  HCH3  0   0.303   2.1936  -1.8699   0.9140
 TMT  H63  H  HCH3  0   0.303   2.1987  -1.8471  -0.8553
 TMT  H71  H  HCH3  0   0.299  -1.0167  -2.4180  -1.0493
 TMT  H72  H  HCH3  0   0.304   0.2127  -2.8116   0.1627
 TMT  H73  H  HCH3  0   0.295  -1.4187  -2.3900   0.6821
 TMT  H81  H  HCH3  0   0.278  -2.9368  -0.6912  -0.8892
 TMT  H82  H  HCH3  0   0.280  -2.9826  -0.6469   0.8752
 TMT  H83  H  HCH3  0   0.287  -3.2517   0.8273  -0.0513

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
 TMT  S1  C2   aromatic  1.686  0.020  1.686
 TMT  S1  C5   aromatic  1.711  0.020  1.711
 TMT  C2  N3   aromatic  1.322  0.020  1.322
 TMT  C2  C6   single    1.480  0.020  1.480
 TMT  N3  C4   aromatic  1.387  0.020  1.387
 TMT  N3  C7   single    1.459  0.020  1.459
 TMT  C4  C5   aromatic  1.349  0.020  1.349
 TMT  C4  C8   single    1.483  0.020  1.483
 TMT  C5  H5   single    0.930  0.020  1.080
 TMT  C6  H61  single    0.970  0.020  1.090
 TMT  C6  H62  single    0.970  0.020  1.090
 TMT  C6  H63  single    0.970  0.020  1.090
 TMT  C7  H71  single    0.970  0.020  1.090
 TMT  C7  H72  single    0.970  0.020  1.090
 TMT  C7  H73  single    0.970  0.020  1.090
 TMT  C8  H81  single    0.970  0.020  1.090
 TMT  C8  H82  single    0.970  0.020  1.090
 TMT  C8  H83  single    0.970  0.020  1.090

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
 TMT  C5   S1  C2    91.55  3.000
 TMT  C6   C2  N3   125.54  3.000
 TMT  C6   C2  S1   123.38  3.000
 TMT  N3   C2  S1   111.08  3.000
 TMT  C7   N3  C4   121.50  3.000
 TMT  C7   N3  C2   123.54  3.000
 TMT  C4   N3  C2   114.94  3.000
 TMT  C8   C4  C5   127.59  3.000
 TMT  C8   C4  N3   121.16  3.000
 TMT  C5   C4  N3   111.25  3.000
 TMT  H5   C5  C4   127.38  3.000
 TMT  H5   C5  S1   121.43  3.000
 TMT  C4   C5  S1   111.19  3.000
 TMT  H63  C6  H62  108.48  3.000
 TMT  H63  C6  H61  108.20  3.000
 TMT  H62  C6  H61  108.10  3.000
 TMT  H63  C6  C2   110.71  3.000
 TMT  H62  C6  C2   110.71  3.000
 TMT  H61  C6  C2   110.54  3.000
 TMT  H73  C7  H72  108.77  3.000
 TMT  H73  C7  H71  109.80  3.000
 TMT  H72  C7  H71  109.33  3.000
 TMT  H73  C7  N3   109.31  3.000
 TMT  H72  C7  N3   110.10  3.000
 TMT  H71  C7  N3   109.52  3.000
 TMT  H83  C8  H82  108.03  3.000
 TMT  H83  C8  H81  108.13  3.000
 TMT  H82  C8  H81  108.10  3.000
 TMT  H83  C8  C4   109.52  3.000
 TMT  H82  C8  C4   111.38  3.000
 TMT  H81  C8  C4   111.56  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
 TMT  CONST_01  C4   N3  C2  S1     0.00   0.0  0
 TMT  CONST_02  N3   C4  C5  S1     0.00   0.0  0
 TMT  CONST_03  C4   C5  S1  C2     0.00   0.0  0
 TMT  CONST_04  C5   C4  N3  C2     0.00   0.0  0
 TMT  CONST_05  C5   S1  C2  N3     0.00   0.0  0
 TMT  CONST_06  C7   N3  C2  S1   180.00   0.0  0
 TMT  CONST_07  C8   C4  C5  S1   180.00   0.0  0
 TMT  CONST_08  C8   C4  N3  C2   180.00   0.0  0
 TMT  CONST_09  C6   C2  N3  C4   180.00   0.0  0
 TMT  CONST_10  C6   C2  S1  C5   180.00   0.0  0
 TMT  CONST_11  C7   N3  C4  C5   180.00   0.0  0
 TMT  CONST_12  H5   C5  S1  C2   180.00   0.0  0
 TMT  Var_01    H61  C6  C2  S1    -0.82  30.0  2
 TMT  Var_02    H71  C7  N3  C2  -106.81  30.0  2
 TMT  Var_03    H81  C8  C4  N3   -57.76  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
 TMT  plan-1  S1  0.020
 TMT  plan-1  C2  0.020
 TMT  plan-1  N3  0.020
 TMT  plan-1  C4  0.020
 TMT  plan-1  C5  0.020
 TMT  plan-1  C6  0.020
 TMT  plan-1  C7  0.020
 TMT  plan-1  C8  0.020
 TMT  plan-1  H5  0.020

