# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 17:57:21 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: 1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: s1ccnc1
#
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
 LOM  LOM  '1,3-thiazole             '  ligand  8  5  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LOM
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
 LOM  C1  C  CR15  0  -0.219   1.1687  -0.0262   0.0654
 LOM  N1  N  N     0  -0.357   0.8830  -0.0244  -1.1964
 LOM  C2  C  CR15  0  -0.028  -0.4691   0.0139  -1.3862
 LOM  C3  C  CR15  0  -0.498  -1.2193   0.0412  -0.2540
 LOM  S1  S  S2    0   0.214  -0.1910   0.0185   1.1142
 LOM  H1  H  HCR5  0   0.302   2.1745  -0.0542   0.4604
 LOM  H2  H  HCR5  0   0.276  -0.8709   0.0212  -2.3892
 LOM  H3  H  HCR5  0   0.310  -2.2929   0.0724  -0.1615

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
 LOM  C1  N1  aromatic  1.294  0.020  1.294
 LOM  C1  S1  aromatic  1.718  0.020  1.718
 LOM  C1  H1  single    0.930  0.020  1.080
 LOM  N1  C2  aromatic  1.366  0.020  1.366
 LOM  C2  C3  aromatic  1.359  0.020  1.359
 LOM  C2  H2  single    0.930  0.020  1.080
 LOM  C3  S1  aromatic  1.712  0.020  1.712
 LOM  C3  H3  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
 LOM  H1  C1  S1  120.94  3.000
 LOM  H1  C1  N1  124.19  3.000
 LOM  S1  C1  N1  114.88  3.000
 LOM  C2  N1  C1  110.74  3.000
 LOM  H2  C2  C3  124.62  3.000
 LOM  H2  C2  N1  119.82  3.000
 LOM  C3  C2  N1  115.56  3.000
 LOM  H3  C3  S1  122.01  3.000
 LOM  H3  C3  C2  128.47  3.000
 LOM  S1  C3  C2  109.52  3.000
 LOM  C3  S1  C1   89.30  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
 LOM  CONST_01  C3  C2  N1  C1    0.00  0.0  0
 LOM  CONST_02  C2  C3  S1  C1    0.00  0.0  0
 LOM  CONST_03  C3  S1  C1  N1    0.00  0.0  0
 LOM  CONST_04  S1  C3  C2  N1    0.00  0.0  0
 LOM  CONST_05  S1  C1  N1  C2    0.00  0.0  0
 LOM  CONST_06  H2  C2  N1  C1  180.00  0.0  0
 LOM  CONST_07  H3  C3  S1  C1  180.00  0.0  0
 LOM  CONST_08  H1  C1  N1  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
 LOM  plan-1  C1  0.020
 LOM  plan-1  N1  0.020
 LOM  plan-1  C2  0.020
 LOM  plan-1  C3  0.020
 LOM  plan-1  S1  0.020
 LOM  plan-1  H1  0.020
 LOM  plan-1  H2  0.020
 LOM  plan-1  H3  0.020

