# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 22:55:41 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 4-methyl-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1csc(N)n1
#
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
 24T  24T  4-methyl-1,3-thiazol-2-amine  ligand  13  7  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_24T
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
 24T  S1   S  S2    0   0.144   1.2683  -0.1518  -0.7686
 24T  C2   C  CR5   0   0.262  -0.4621  -0.0258  -0.9417
 24T  N3   N  N     0  -0.450  -1.1121   0.0264   0.1789
 24T  C4   C  CR5   0   0.328  -0.2583  -0.0307   1.2543
 24T  C5   C  CR15  0  -0.570   1.0577  -0.1271   0.9513
 24T  N    N  NH2   0  -0.817  -1.0421  -0.0495  -2.1654
 24T  CM   C  CH3   0  -0.723  -0.8229   0.0227   2.6333
 24T  H5   H  HCR5  0   0.290   1.9007  -0.1778   1.6214
 24T  HN1  H  HNH2  0   0.402  -0.4949   0.2341  -2.9609
 24T  HN2  H  HNH2  0   0.399  -2.0015   0.2572  -2.1985
 24T  HM1  H  HCH3  0   0.245  -1.3649   0.9559   2.7962
 24T  HM2  H  HCH3  0   0.245  -1.5292  -0.7929   2.7973
 24T  HM3  H  HCH3  0   0.244  -0.0389  -0.0499   3.3846

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
 24T  S1  C2   aromatic  1.744  0.020  1.744
 24T  S1  C5   aromatic  1.733  0.020  1.733
 24T  C2  N3   aromatic  1.297  0.020  1.297
 24T  C2  N    single    1.354  0.020  1.354
 24T  N3  C4   aromatic  1.374  0.020  1.374
 24T  C4  C5   aromatic  1.354  0.020  1.354
 24T  C4  CM   single    1.491  0.020  1.491
 24T  C5  H5   single    0.930  0.020  1.080
 24T  N   HN1  single    0.890  0.020  1.040
 24T  N   HN2  single    0.890  0.020  1.040
 24T  CM  HM1  single    0.970  0.020  1.090
 24T  CM  HM2  single    0.970  0.020  1.090
 24T  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
 24T  C5   S1  C2    88.68  3.000
 24T  N    C2  N3   124.54  3.000
 24T  N    C2  S1   120.89  3.000
 24T  N3   C2  S1   114.50  3.000
 24T  C4   N3  C2   111.30  3.000
 24T  CM   C4  C5   125.28  3.000
 24T  CM   C4  N3   119.14  3.000
 24T  C5   C4  N3   115.57  3.000
 24T  H5   C5  C4   128.63  3.000
 24T  H5   C5  S1   121.42  3.000
 24T  C4   C5  S1   109.95  3.000
 24T  HN2  N   HN1  113.95  3.000
 24T  HN2  N   C2   115.60  3.000
 24T  HN1  N   C2   118.46  3.000
 24T  HM3  CM  HM2  108.22  3.000
 24T  HM3  CM  HM1  108.16  3.000
 24T  HM2  CM  HM1  107.17  3.000
 24T  HM3  CM  C4   111.30  3.000
 24T  HM2  CM  C4   110.94  3.000
 24T  HM1  CM  C4   110.90  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
 24T  CONST_01  C4   N3  C2  S1    0.00   0.0  0
 24T  CONST_02  N3   C4  C5  S1    0.00   0.0  0
 24T  CONST_03  C4   C5  S1  C2    0.00   0.0  0
 24T  CONST_04  C5   C4  N3  C2    0.00   0.0  0
 24T  CONST_05  C5   S1  C2  N3    0.00   0.0  0
 24T  CONST_06  CM   C4  C5  S1  180.00   0.0  0
 24T  CONST_07  CM   C4  N3  C2  180.00   0.0  0
 24T  CONST_08  N    C2  N3  C4  180.00   0.0  0
 24T  CONST_09  N    C2  S1  C5  180.00   0.0  0
 24T  CONST_10  H5   C5  S1  C2  180.00   0.0  0
 24T  CONST_12  HN2  N   C2  S1  180.00   0.0  0
 24T  Var_01    HM1  CM  C4  N3  -60.57  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
 24T  plan-1  S1   0.020
 24T  plan-1  C2   0.020
 24T  plan-1  N3   0.020
 24T  plan-1  C4   0.020
 24T  plan-1  C5   0.020
 24T  plan-1  N    0.020
 24T  plan-1  CM   0.020
 24T  plan-1  H5   0.020
 24T  plan-2  C2   0.020
 24T  plan-2  N    0.020
 24T  plan-2  HN1  0.020
 24T  plan-2  HN2  0.020

