# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:14:59 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2-amino-5-methyl-1,3-thiazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(N)[nH+]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
 25T  25T  2-amino-5-methyl-1,3-thiazol-3-ium  ligand  14  7  .  2021-08-04  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_25T
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
 25T  S1   S  S2    0   0.283   0.0527   1.0320   0.2492
 25T  C2   C  CR5   0   0.465  -1.2071  -0.1205   0.0483
 25T  N3   N  NR15  1  -0.597  -0.6999  -1.3275  -0.1627
 25T  C4   C  CR15  0   0.089   0.6827  -1.3906  -0.1746
 25T  C5   C  CR5   0  -0.228   1.2738  -0.2085   0.0315
 25T  N    N  NH2   0  -0.790  -2.4891   0.1630   0.0965
 25T  CM   C  CH3   0  -0.710   2.7183   0.1313   0.0880
 25T  HN3  H  HNR5  0   0.457  -1.2803  -2.1443  -0.3048
 25T  H4   H  HCR5  0   0.328   1.1594  -2.3423  -0.3441
 25T  HN1  H  HNH2  0   0.448  -2.8143   1.0999   0.2692
 25T  HN2  H  HNH2  0   0.445  -3.1882  -0.5513  -0.0349
 25T  HM1  H  HCH3  0   0.268   2.9854   0.8627  -0.6746
 25T  HM2  H  HCH3  0   0.268   2.9925   0.5428   1.0591
 25T  HM3  H  HCH3  0   0.271   3.3098  -0.7661  -0.0815

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
 25T  S1  C2   aromatic  1.719  0.020  1.719
 25T  S1  C5   aromatic  1.754  0.020  1.754
 25T  C2  N3   aromatic  1.326  0.020  1.326
 25T  C2  N    single    1.314  0.020  1.314
 25T  N3  C4   aromatic  1.384  0.020  1.384
 25T  N3  HN3  single    0.860  0.020  1.020
 25T  C4  C5   aromatic  1.338  0.020  1.338
 25T  C4  H4   single    0.930  0.020  1.080
 25T  C5  CM   single    1.485  0.020  1.485
 25T  N   HN1  single    0.860  0.020  1.020
 25T  N   HN2  single    0.860  0.020  1.020
 25T  CM  HM1  single    0.970  0.020  1.090
 25T  CM  HM2  single    0.970  0.020  1.090
 25T  CM  HM3  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
 25T  C5   S1  C2    91.23  3.000
 25T  N    C2  N3   125.13  3.000
 25T  N    C2  S1   124.47  3.000
 25T  N3   C2  S1   110.40  3.000
 25T  HN3  N3  C4   122.34  3.000
 25T  HN3  N3  C2   122.51  3.000
 25T  C4   N3  C2   115.15  3.000
 25T  H4   C4  C5   127.52  3.000
 25T  H4   C4  N3   118.91  3.000
 25T  C5   C4  N3   113.57  3.000
 25T  CM   C5  C4   129.64  3.000
 25T  CM   C5  S1   120.70  3.000
 25T  C4   C5  S1   109.66  3.000
 25T  HN2  N   HN1  117.24  3.000
 25T  HN2  N   C2   121.27  3.000
 25T  HN1  N   C2   121.49  3.000
 25T  HM3  CM  HM2  108.26  3.000
 25T  HM3  CM  HM1  108.13  3.000
 25T  HM2  CM  HM1  107.97  3.000
 25T  HM3  CM  C5   109.52  3.000
 25T  HM2  CM  C5   111.41  3.000
 25T  HM1  CM  C5   111.43  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
 25T  CONST_01  C4   N3  C2  S1    0.00   0.0  0
 25T  CONST_02  N3   C4  C5  S1    0.00   0.0  0
 25T  CONST_03  C4   C5  S1  C2    0.00   0.0  0
 25T  CONST_04  C5   C4  N3  C2    0.00   0.0  0
 25T  CONST_05  C5   S1  C2  N3    0.00   0.0  0
 25T  CONST_06  CM   C5  S1  C2  180.00   0.0  0
 25T  CONST_07  CM   C5  C4  N3  180.00   0.0  0
 25T  CONST_08  N    C2  N3  C4  180.00   0.0  0
 25T  CONST_09  N    C2  S1  C5  180.00   0.0  0
 25T  CONST_10  HN3  N3  C2  S1  180.00   0.0  0
 25T  CONST_11  H4   C4  C5  S1  180.00   0.0  0
 25T  CONST_12  HN1  N   C2  S1    0.00   0.0  0
 25T  CONST_13  HN2  N   C2  S1  180.00   0.0  0
 25T  Var_01    HM1  CM  C5  S1  -59.72  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
 25T  plan-1  S1   0.020
 25T  plan-1  C2   0.020
 25T  plan-1  N3   0.020
 25T  plan-1  C4   0.020
 25T  plan-1  C5   0.020
 25T  plan-1  N    0.020
 25T  plan-1  CM   0.020
 25T  plan-1  HN3  0.020
 25T  plan-1  H4   0.020
 25T  plan-2  C2   0.020
 25T  plan-2  N    0.020
 25T  plan-2  HN1  0.020
 25T  plan-2  HN2  0.020

