# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 15:31:52 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 3,4-dimethyl-1,3-thiazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1csc[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
 DTI  DTI  3,4-dimethyl-1,3-thiazol-3-ium  ligand  15  7  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DTI
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
 DTI  N10   N  NR5   1  -0.385   0.5847  -0.6615   0.0400
 DTI  C9    C  CR5   0   0.497   0.6437   0.7171  -0.0536
 DTI  S13   S  S2    0   0.385  -1.8046   0.0430   0.0036
 DTI  C11   C  CR15  0  -0.127  -0.6343  -1.1506   0.0773
 DTI  C14   C  CR15  0  -0.565  -0.5980   1.2525  -0.0818
 DTI  C1    C  CH3   0  -0.733   1.9432   1.4292  -0.1181
 DTI  C5    C  CH3   0  -0.530   1.7783  -1.4980   0.1002
 DTI  H11   H  HCR5  0   0.376  -0.8433  -2.2069   0.1491
 DTI  H14   H  HCR5  0   0.347  -0.8570   2.2966  -0.1504
 DTI  H13   H  HCH3  0   0.281   2.5549   1.2266   0.7612
 DTI  H12   H  HCH3  0   0.279   2.5111   1.1354  -1.0014
 DTI  H11A  H  HCH3  0   0.288   1.7697   2.5006  -0.1697
 DTI  H53   H  HCH3  0   0.293   2.3818  -1.3351  -0.7884
 DTI  H52   H  HCH3  0   0.296   2.3516  -1.2462   0.9881
 DTI  H51   H  HCH3  0   0.297   1.4792  -2.5391   0.1461

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
 DTI  C1   C9    single    1.483  0.020  1.483
 DTI  C9   C14   aromatic  1.353  0.020  1.353
 DTI  C9   N10   aromatic  1.383  0.020  1.383
 DTI  C5   N10   single    1.459  0.020  1.459
 DTI  C14  S13   aromatic  1.711  0.020  1.711
 DTI  N10  C11   aromatic  1.314  0.020  1.314
 DTI  C11  S13   aromatic  1.673  0.020  1.673
 DTI  C11  H11   single    0.930  0.020  1.080
 DTI  C14  H14   single    0.930  0.020  1.080
 DTI  C1   H13   single    0.970  0.020  1.090
 DTI  C1   H12   single    0.970  0.020  1.090
 DTI  C1   H11A  single    0.970  0.020  1.090
 DTI  C5   H53   single    0.970  0.020  1.090
 DTI  C5   H52   single    0.970  0.020  1.090
 DTI  C5   H51   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
 DTI  C5    N10  C11  122.99  3.000
 DTI  C11   N10  C9   114.36  3.000
 DTI  C5    N10  C9   122.65  3.000
 DTI  C1    C9   C14  127.84  3.000
 DTI  C14   C9   N10  110.91  3.000
 DTI  C1    C9   N10  121.26  3.000
 DTI  C14   S13  C11   90.76  3.000
 DTI  H11   C11  S13  124.45  3.000
 DTI  H11   C11  N10  123.08  3.000
 DTI  S13   C11  N10  112.47  3.000
 DTI  H14   C14  S13  121.24  3.000
 DTI  H14   C14  C9   127.25  3.000
 DTI  S13   C14  C9   111.51  3.000
 DTI  H11A  C1   H12  108.07  3.000
 DTI  H11A  C1   H13  108.13  3.000
 DTI  H12   C1   H13  108.12  3.000
 DTI  H11A  C1   C9   109.60  3.000
 DTI  H12   C1   C9   111.23  3.000
 DTI  H13   C1   C9   111.55  3.000
 DTI  H51   C5   H52  109.48  3.000
 DTI  H51   C5   H53  109.39  3.000
 DTI  H52   C5   H53  109.91  3.000
 DTI  H51   C5   N10  109.07  3.000
 DTI  H52   C5   N10  109.42  3.000
 DTI  H53   C5   N10  109.56  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
 DTI  CONST_01  S13  C14  C9   N10    0.00   0.0  0
 DTI  CONST_02  C14  S13  C11  N10    0.00   0.0  0
 DTI  CONST_03  C11  S13  C14  C9     0.00   0.0  0
 DTI  CONST_04  S13  C11  N10  C9     0.00   0.0  0
 DTI  CONST_05  C14  C9   N10  C11    0.00   0.0  0
 DTI  CONST_06  C1   C9   C14  S13  180.00   0.0  0
 DTI  CONST_07  C5   N10  C11  S13  180.00   0.0  0
 DTI  CONST_08  C1   C9   N10  C11  180.00   0.0  0
 DTI  CONST_09  C5   N10  C9   C14  180.00   0.0  0
 DTI  CONST_10  H14  C14  C9   N10  180.00   0.0  0
 DTI  CONST_11  H11  C11  N10  C9   180.00   0.0  0
 DTI  Var_01    H13  C1   C9   N10  -59.25  30.0  2
 DTI  Var_02    H53  C5   N10  C9   -58.95  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
 DTI  plan-1  N10  0.020
 DTI  plan-1  C9   0.020
 DTI  plan-1  S13  0.020
 DTI  plan-1  C11  0.020
 DTI  plan-1  C14  0.020
 DTI  plan-1  C1   0.020
 DTI  plan-1  C5   0.020
 DTI  plan-1  H11  0.020
 DTI  plan-1  H14  0.020

