# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 00:13:47 2020
#   Inital geometry file: a 30 line input string
#   Ligand name: 1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sccn1
#
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
 AMT  AMT  '1,3-thiazol-2-amine      '  ligand  10  6  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AMT
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
 AMT  S1   S  S2    0   0.152  -1.1491  -0.0073  -0.2374
 AMT  C2   C  CR5   0   0.268   0.2501   0.0618   0.8017
 AMT  N3   N  N     0  -0.434   1.3860   0.0485   0.1737
 AMT  C4   C  CR15  0  -0.019   1.1903  -0.0187  -1.1795
 AMT  C5   C  CR15  0  -0.520  -0.0911  -0.0593  -1.6064
 AMT  N    N  NH2   0  -0.814   0.1156   0.1800   2.1451
 AMT  H4   H  HCR5  0   0.267   2.0490  -0.0398  -1.8363
 AMT  H5   H  HCR5  0   0.297  -0.4709  -0.1193  -2.6131
 AMT  HN1  H  HNH2  0   0.400   0.9386  -0.0448   2.6820
 AMT  HN2  H  HNH2  0   0.402  -0.7403  -0.1396   2.5678

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
 AMT  S1  C2   aromatic  1.744  0.020  1.744
 AMT  S1  C5   aromatic  1.731  0.020  1.731
 AMT  C2  N3   aromatic  1.298  0.020  1.298
 AMT  C2  N    single    1.355  0.020  1.355
 AMT  N3  C4   aromatic  1.369  0.020  1.369
 AMT  C4  C5   aromatic  1.351  0.020  1.351
 AMT  C4  H4   single    0.930  0.020  1.080
 AMT  C5  H5   single    0.930  0.020  1.080
 AMT  N   HN1  single    0.890  0.020  1.040
 AMT  N   HN2  single    0.890  0.020  1.040

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
 AMT  C5   S1  C2    88.97  3.000
 AMT  N    C2  N3   124.56  3.000
 AMT  N    C2  S1   120.96  3.000
 AMT  N3   C2  S1   114.42  3.000
 AMT  C4   N3  C2   110.71  3.000
 AMT  H4   C4  C5   124.10  3.000
 AMT  H4   C4  N3   119.20  3.000
 AMT  C5   C4  N3   116.70  3.000
 AMT  H5   C5  C4   129.12  3.000
 AMT  H5   C5  S1   121.68  3.000
 AMT  C4   C5  S1   109.20  3.000
 AMT  HN2  N   HN1  113.57  3.000
 AMT  HN2  N   C2   118.22  3.000
 AMT  HN1  N   C2   115.30  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
 AMT  CONST_01  C4  N3  C2  S1    0.00  0.0  0
 AMT  CONST_02  N3  C4  C5  S1    0.00  0.0  0
 AMT  CONST_03  C4  C5  S1  C2    0.00  0.0  0
 AMT  CONST_04  C5  C4  N3  C2    0.00  0.0  0
 AMT  CONST_05  C5  S1  C2  N3    0.00  0.0  0
 AMT  CONST_06  N   C2  N3  C4  180.00  0.0  0
 AMT  CONST_07  N   C2  S1  C5  180.00  0.0  0
 AMT  CONST_08  H4  C4  C5  S1  180.00  0.0  0
 AMT  CONST_09  H5  C5  S1  C2  180.00  0.0  0

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
 AMT  plan-1  S1   0.020
 AMT  plan-1  C2   0.020
 AMT  plan-1  N3   0.020
 AMT  plan-1  C4   0.020
 AMT  plan-1  C5   0.020
 AMT  plan-1  N    0.020
 AMT  plan-1  H4   0.020
 AMT  plan-1  H5   0.020
 AMT  plan-2  C2   0.020
 AMT  plan-2  N    0.020
 AMT  plan-2  HN1  0.020
 AMT  plan-2  HN2  0.020

