# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 17:00:57 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 3,4,5-trimethyl-1,3-thiazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc[n+](C)c1C
#
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
 TMZ  TMZ  3,4,5-trimethyl-1,3-thiazol-3-ium  ligand  18  8  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TMZ
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
 TMZ  S1   S  S2    0   0.381   0.9945   1.3451   0.0602
 TMZ  C2   C  CR15  0  -0.134  -0.6788   1.3640   0.0428
 TMZ  N3   N  NR5   1  -0.388  -1.1850   0.1533   0.0134
 TMZ  C4   C  CR5   0   0.506  -0.2474  -0.8615   0.0026
 TMZ  C5   C  CR5   0  -0.309   1.0202  -0.3747   0.0265
 TMZ  C6   C  CH3   0  -0.531  -2.6207  -0.1038  -0.0243
 TMZ  C7   C  CH3   0  -0.740  -0.6641  -2.2856  -0.0203
 TMZ  C8   C  CH3   0  -0.718   2.2972  -1.1419   0.0293
 TMZ  H2   H  HCR5  0   0.372  -1.2821   2.2584   0.0537
 TMZ  H61  H  HCH3  0   0.296  -2.8876  -0.5277  -0.9888
 TMZ  H62  H  HCH3  0   0.293  -2.8847  -0.7978   0.7683
 TMZ  H63  H  HCH3  0   0.295  -3.1519   0.8300   0.1220
 TMZ  H71  H  HCH3  0   0.280  -1.3482  -2.4894  -0.8440
 TMZ  H72  H  HCH3  0   0.286   0.2054  -2.9263  -0.1392
 TMZ  H73  H  HCH3  0   0.282  -1.1609  -2.5677   0.9093
 TMZ  H81  H  HCH3  0   0.273   3.1615  -0.4837   0.0823
 TMZ  H82  H  HCH3  0   0.278   2.3389  -1.8141   0.8855
 TMZ  H83  H  HCH3  0   0.278   2.3878  -1.7390  -0.8778

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
 TMZ  S1  C2   aromatic  1.673  0.020  1.673
 TMZ  S1  C5   aromatic  1.720  0.020  1.720
 TMZ  C2  N3   aromatic  1.313  0.020  1.313
 TMZ  C2  H2   single    0.930  0.020  1.080
 TMZ  N3  C4   aromatic  1.382  0.020  1.382
 TMZ  N3  C6   single    1.459  0.020  1.459
 TMZ  C4  C5   aromatic  1.358  0.020  1.358
 TMZ  C4  C7   single    1.484  0.020  1.484
 TMZ  C5  C8   single    1.490  0.020  1.490
 TMZ  C6  H61  single    0.970  0.020  1.090
 TMZ  C6  H62  single    0.970  0.020  1.090
 TMZ  C6  H63  single    0.970  0.020  1.090
 TMZ  C7  H71  single    0.970  0.020  1.090
 TMZ  C7  H72  single    0.970  0.020  1.090
 TMZ  C7  H73  single    0.970  0.020  1.090
 TMZ  C8  H81  single    0.970  0.020  1.090
 TMZ  C8  H82  single    0.970  0.020  1.090
 TMZ  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
 TMZ  C5   S1  C2    91.49  3.000
 TMZ  H2   C2  N3   123.31  3.000
 TMZ  H2   C2  S1   124.64  3.000
 TMZ  N3   C2  S1   112.05  3.000
 TMZ  C6   N3  C4   122.56  3.000
 TMZ  C6   N3  C2   122.86  3.000
 TMZ  C4   N3  C2   114.58  3.000
 TMZ  C7   C4  C5   127.33  3.000
 TMZ  C7   C4  N3   120.95  3.000
 TMZ  C5   C4  N3   111.72  3.000
 TMZ  C8   C5  C4   127.99  3.000
 TMZ  C8   C5  S1   121.84  3.000
 TMZ  C4   C5  S1   110.17  3.000
 TMZ  H63  C6  H62  109.44  3.000
 TMZ  H63  C6  H61  109.59  3.000
 TMZ  H62  C6  H61  109.80  3.000
 TMZ  H63  C6  N3   109.08  3.000
 TMZ  H62  C6  N3   109.45  3.000
 TMZ  H61  C6  N3   109.47  3.000
 TMZ  H73  C7  H72  107.76  3.000
 TMZ  H73  C7  H71  108.05  3.000
 TMZ  H72  C7  H71  108.02  3.000
 TMZ  H73  C7  C4   111.27  3.000
 TMZ  H72  C7  C4   110.05  3.000
 TMZ  H71  C7  C4   111.55  3.000
 TMZ  H83  C8  H82  108.23  3.000
 TMZ  H83  C8  H81  107.83  3.000
 TMZ  H82  C8  H81  107.74  3.000
 TMZ  H83  C8  C5   110.60  3.000
 TMZ  H82  C8  C5   110.61  3.000
 TMZ  H81  C8  C5   111.70  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
 TMZ  CONST_01  C4   N3  C2  S1    0.00   0.0  0
 TMZ  CONST_02  N3   C4  C5  S1    0.00   0.0  0
 TMZ  CONST_03  C4   C5  S1  C2    0.00   0.0  0
 TMZ  CONST_04  C5   C4  N3  C2    0.00   0.0  0
 TMZ  CONST_05  C5   S1  C2  N3    0.00   0.0  0
 TMZ  CONST_06  C6   N3  C2  S1  180.00   0.0  0
 TMZ  CONST_07  C7   C4  C5  S1  180.00   0.0  0
 TMZ  CONST_08  C8   C5  S1  C2  180.00   0.0  0
 TMZ  CONST_09  C7   C4  N3  C2  180.00   0.0  0
 TMZ  CONST_10  C8   C5  C4  N3  180.00   0.0  0
 TMZ  CONST_11  C6   N3  C4  C5  180.00   0.0  0
 TMZ  CONST_12  H2   C2  N3  C4  180.00   0.0  0
 TMZ  Var_01    H81  C8  C5  S1    1.58  30.0  2
 TMZ  Var_02    H61  C6  N3  C2  111.75  30.0  2
 TMZ  Var_03    H71  C7  C4  N3   53.75  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
 TMZ  plan-1  S1  0.020
 TMZ  plan-1  C2  0.020
 TMZ  plan-1  N3  0.020
 TMZ  plan-1  C4  0.020
 TMZ  plan-1  C5  0.020
 TMZ  plan-1  C6  0.020
 TMZ  plan-1  C7  0.020
 TMZ  plan-1  C8  0.020
 TMZ  plan-1  H2  0.020

