# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 12:47:51 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  13  9  .  2021-08-05  2021-08-05  
;
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  -0.602   2.7742   0.9232   0.0067
 7NW  C4"  C  C      0   0.350   2.0936  -0.1168  -0.0788
 7NW  C4   C  CR5    0   0.240   0.5919   0.0747  -0.0006
 7NW  N3   N  N      0  -0.346  -0.2678  -0.9960  -0.0362
 7NW  C2   C  CR5    0   0.080  -1.5036  -0.6325   0.0422
 7NW  C2"  C  CH3    0  -0.729  -2.6576  -1.5712   0.0371
 7NW  S1   S  S2     0   0.140  -1.7194   1.0850   0.1596
 7NW  C5   C  CR15   0  -0.541  -0.0202   1.2844   0.1082
 7NW  OXT  O  OC    -1  -0.637   2.4995  -1.2874  -0.1694
 7NW  H1   H  HCH3   0   0.273  -3.2161  -1.5263   0.9731
 7NW  H2   H  HCH3   0   0.230  -3.3559  -1.3439  -0.7680
 7NW  H3   H  HCH3   0   0.256  -2.2969  -2.5879  -0.0993
 7NW  H4   H  HCR5   0   0.287   0.4410   2.2575   0.1611

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    1.488  0.020  1.488
 7NW  N3   C2   aromatic  1.291  0.020  1.291
 7NW  N3   C4   aromatic  1.374  0.020  1.374
 7NW  C2   S1   aromatic  1.735  0.020  1.735
 7NW  C4"  C4   single    1.516  0.020  1.516
 7NW  C4"  O1   deloc     1.246  0.020  1.246
 7NW  C4   C5   aromatic  1.360  0.020  1.360
 7NW  S1   C5   aromatic  1.712  0.020  1.712
 7NW  C4"  OXT  deloc     1.242  0.020  1.242
 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

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   116.52  3.000
 7NW  OXT  C4"  O1   127.82  3.000
 7NW  C4   C4"  O1   115.61  3.000
 7NW  C5   C4   N3   114.44  3.000
 7NW  C5   C4   C4"  124.21  3.000
 7NW  N3   C4   C4"  121.35  3.000
 7NW  C2   N3   C4   112.22  3.000
 7NW  S1   C2   C2"  121.90  3.000
 7NW  S1   C2   N3   113.70  3.000
 7NW  C2"  C2   N3   124.40  3.000
 7NW  H3   C2"  H2   108.36  3.000
 7NW  H3   C2"  H1   108.41  3.000
 7NW  H2   C2"  H1   107.30  3.000
 7NW  H3   C2"  C2   109.46  3.000
 7NW  H2   C2"  C2   111.60  3.000
 7NW  H1   C2"  C2   111.61  3.000
 7NW  C5   S1   C2    89.42  3.000
 7NW  H4   C5   S1   121.89  3.000
 7NW  H4   C5   C4   127.90  3.000
 7NW  S1   C5   C4   110.22  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  Var_01    N3   C4   C4"  O1   -177.75  30.0  2
 7NW  Var_02    H1   C2"  C2   N3    116.80  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

