# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:37:04 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 3-methyl-1,3-thiazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[n+]1cscc1
#
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
 3MT  3MT  3-methyl-1,3-thiazol-3-ium  ligand  12  6  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3MT
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
 3MT  C1    C  CH3   0  -0.522   2.4206   0.2289   0.0171
 3MT  N7    N  NR5   1  -0.345   0.9722   0.0400  -0.0070
 3MT  C5    C  CR15  0   0.143   0.3921  -1.2015   0.0796
 3MT  C11   C  CR15  0  -0.517  -0.9535  -1.1404   0.0435
 3MT  S10   S  S2    0   0.386  -1.4792   0.4831  -0.0979
 3MT  C8    C  CR15  0  -0.112   0.1084   1.0237  -0.1044
 3MT  H11A  H  HCH3  0   0.290   2.6478   1.2740  -0.1600
 3MT  H12   H  HCH3  0   0.298   2.8024  -0.0728   0.9884
 3MT  H13   H  HCH3  0   0.297   2.8673  -0.3799  -0.7632
 3MT  H5    H  HCR5  0   0.350   1.0116  -2.0794   0.1654
 3MT  H11   H  HCR5  0   0.353  -1.6533  -1.9582   0.0925
 3MT  H8    H  HCR5  0   0.379   0.3962   2.0608  -0.1814

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
 3MT  C1   N7    single    1.461  0.020  1.461
 3MT  C1   H11A  single    0.970  0.020  1.090
 3MT  C1   H12   single    0.970  0.020  1.090
 3MT  C1   H13   single    0.970  0.020  1.090
 3MT  N7   C5    aromatic  1.373  0.020  1.373
 3MT  N7   C8    aromatic  1.313  0.020  1.313
 3MT  C5   C11   aromatic  1.347  0.020  1.347
 3MT  C5   H5    single    0.930  0.020  1.080
 3MT  C11  S10   aromatic  1.712  0.020  1.712
 3MT  C11  H11   single    0.930  0.020  1.080
 3MT  S10  C8    aromatic  1.677  0.020  1.677
 3MT  C8   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
 3MT  H13   C1   H12   110.02  3.000
 3MT  H13   C1   H11A  109.69  3.000
 3MT  H12   C1   H11A  109.88  3.000
 3MT  H13   C1   N7    108.88  3.000
 3MT  H12   C1   N7    109.10  3.000
 3MT  H11A  C1   N7    109.25  3.000
 3MT  C8    N7   C5    113.84  3.000
 3MT  C8    N7   C1    123.83  3.000
 3MT  C5    N7   C1    122.33  3.000
 3MT  H5    C5   C11   127.81  3.000
 3MT  H5    C5   N7    119.91  3.000
 3MT  C11   C5   N7    112.29  3.000
 3MT  H11   C11  S10   121.60  3.000
 3MT  H11   C11  C5    127.81  3.000
 3MT  S10   C11  C5    110.60  3.000
 3MT  C8    S10  C11    90.88  3.000
 3MT  H8    C8   S10   124.23  3.000
 3MT  H8    C8   N7    123.37  3.000
 3MT  S10   C8   N7    112.40  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
 3MT  CONST_01  S10   C11  C5   N7     0.00   0.0  0
 3MT  CONST_02  C11   S10  C8   N7     0.00   0.0  0
 3MT  CONST_03  S10   C8   N7   C5     0.00   0.0  0
 3MT  CONST_04  C8    S10  C11  C5     0.00   0.0  0
 3MT  CONST_05  C8    N7   C5   C11    0.00   0.0  0
 3MT  CONST_06  C11   C5   N7   C1   180.00   0.0  0
 3MT  CONST_07  S10   C8   N7   C1   180.00   0.0  0
 3MT  CONST_08  H11   C11  C5   N7   180.00   0.0  0
 3MT  CONST_09  H8    C8   N7   C5   180.00   0.0  0
 3MT  CONST_10  H5    C5   C11  S10  180.00   0.0  0
 3MT  Var_01    H11A  C1   N7   C5   174.58  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
 3MT  plan-1  C1   0.020
 3MT  plan-1  N7   0.020
 3MT  plan-1  C5   0.020
 3MT  plan-1  C11  0.020
 3MT  plan-1  S10  0.020
 3MT  plan-1  C8   0.020
 3MT  plan-1  H5   0.020
 3MT  plan-1  H11  0.020
 3MT  plan-1  H8   0.020

