# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:10:47 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 2-methyl-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1scc(n1)C(O)=O
#
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
 7NW  7NW  '2-methyl-1,3-thiazole-4-carboxylic acid'  ligand  14  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7NW
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
 7NW  O1   O  O     0  -0.430   2.7936   0.8674  -0.0103
 7NW  C4"  C  C     0   0.502   2.0316  -0.0691  -0.0378
 7NW  C4   C  CR5   0   0.158   0.5657   0.0815   0.0034
 7NW  N3   N  N     0  -0.381  -0.2699  -0.9988  -0.0351
 7NW  C2   C  CR5   0   0.074  -1.5092  -0.6426   0.0106
 7NW  C2"  C  CH3   0  -0.731  -2.6649  -1.5764  -0.0132
 7NW  S1   S  S2    0   0.345  -1.7331   1.0807   0.1048
 7NW  C5   C  CR15  0  -0.457  -0.0449   1.2959   0.0804
 7NW  OXT  O  OH1   0  -0.680   2.4107  -1.3342  -0.1040
 7NW  H1   H  HCH3  0   0.289  -3.2733  -1.4775   0.8860
 7NW  H2   H  HCH3  0   0.268  -3.3117  -1.3849  -0.8695
 7NW  H3   H  HCH3  0   0.243  -2.3013  -2.5994  -0.0751
 7NW  H4   H  HCR5  0   0.320   0.4093   2.2733   0.1231
 7NW  H5   H  HOH1  0   0.481   3.3783  -1.3858  -0.1246

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
 7NW  C2"  C2   single    1.486  0.020  1.486
 7NW  N3   C2   aromatic  1.290  0.020  1.290
 7NW  N3   C4   aromatic  1.366  0.020  1.366
 7NW  C2   S1   aromatic  1.740  0.020  1.740
 7NW  C4"  C4   single    1.474  0.020  1.474
 7NW  C4"  O1   double    1.208  0.020  1.208
 7NW  C4   C5   aromatic  1.361  0.020  1.361
 7NW  S1   C5   aromatic  1.702  0.020  1.702
 7NW  C4"  OXT  single    1.322  0.020  1.322
 7NW  C2"  H1   single    0.970  0.020  1.090
 7NW  C2"  H2   single    0.970  0.020  1.090
 7NW  C2"  H3   single    0.970  0.020  1.090
 7NW  C5   H4   single    0.930  0.020  1.080
 7NW  OXT  H5   single    0.850  0.020  0.980

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
 7NW  OXT  C4"  C4   112.60  3.000
 7NW  OXT  C4"  O1   124.21  3.000
 7NW  C4   C4"  O1   123.20  3.000
 7NW  C5   C4   N3   115.63  3.000
 7NW  C5   C4   C4"  122.60  3.000
 7NW  N3   C4   C4"  121.77  3.000
 7NW  C2   N3   C4   111.60  3.000
 7NW  S1   C2   C2"  121.54  3.000
 7NW  S1   C2   N3   113.50  3.000
 7NW  C2"  C2   N3   124.96  3.000
 7NW  H3   C2"  H2   108.60  3.000
 7NW  H3   C2"  H1   108.60  3.000
 7NW  H2   C2"  H1   107.51  3.000
 7NW  H3   C2"  C2   109.39  3.000
 7NW  H2   C2"  C2   111.33  3.000
 7NW  H1   C2"  C2   111.34  3.000
 7NW  C5   S1   C2    89.82  3.000
 7NW  H4   C5   S1   122.12  3.000
 7NW  H4   C5   C4   128.44  3.000
 7NW  S1   C5   C4   109.45  3.000
 7NW  H5   OXT  C4"  109.77  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
 7NW  CONST_01  S1   C2   N3   C4     0.00   0.0  0
 7NW  CONST_02  C2   S1   C5   C4     0.00   0.0  0
 7NW  CONST_03  C5   S1   C2   N3     0.00   0.0  0
 7NW  CONST_04  S1   C5   C4   N3     0.00   0.0  0
 7NW  CONST_05  C5   C4   N3   C2     0.00   0.0  0
 7NW  CONST_06  C2   N3   C4   C4"  180.00   0.0  0
 7NW  CONST_07  S1   C5   C4   C4"  180.00   0.0  0
 7NW  CONST_08  C2"  C2   N3   C4   180.00   0.0  0
 7NW  CONST_09  C5   S1   C2   C2"  180.00   0.0  0
 7NW  CONST_10  H4   C5   C4   N3   180.00   0.0  0
 7NW  CONST_11  H5   OXT  C4"  C4   180.00   0.0  0
 7NW  Var_01    N3   C4   C4"  O1   179.71  30.0  2
 7NW  Var_02    H1   C2"  C2   N3   120.01  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
 7NW  plan-1  C4"  0.020
 7NW  plan-1  C4   0.020
 7NW  plan-1  N3   0.020
 7NW  plan-1  C2   0.020
 7NW  plan-1  C2"  0.020
 7NW  plan-1  S1   0.020
 7NW  plan-1  C5   0.020
 7NW  plan-1  H4   0.020
 7NW  plan-2  O1   0.020
 7NW  plan-2  C4"  0.020
 7NW  plan-2  C4   0.020
 7NW  plan-2  OXT  0.020
 7NW  plan-2  H5   0.020

