# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 02:59:54 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: ~{N}-(4-methyl-1,3-thiazol-2-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1scc(C)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
 6T4  6T4  ~{N}-(4-methyl-1,3-thiazol-2-yl)ethanamide  ligand  18  10  .  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_6T4
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
 6T4  C1  C  CH3   0  -0.783   3.6500  -0.9034   0.0750
 6T4  C2  C  C     0   0.538   2.3741  -0.1164   0.0294
 6T4  C3  C  CR5   0   0.288  -0.0399  -0.3280   0.0005
 6T4  C4  C  CR5   0   0.325  -2.2374  -0.3428  -0.0339
 6T4  C5  C  CR15  0  -0.565  -2.0411   0.9979  -0.0861
 6T4  C6  C  CH3   0  -0.724  -3.5561  -1.0380  -0.0246
 6T4  O   O  O     0  -0.460   2.3362   1.0996  -0.0244
 6T4  N   N  NH1   0  -0.686   1.2292  -0.8530   0.0439
 6T4  S   S  S2    0   0.220  -0.3567   1.3699  -0.0747
 6T4  N1  N  N     0  -0.437  -1.0860  -1.0878   0.0153
 6T4  H4  H  HCH3  0   0.261   3.4954  -1.9713   0.2118
 6T4  H3  H  HCH3  0   0.281   4.1998  -0.7505  -0.8539
 6T4  H1  H  HCH3  0   0.279   4.2741  -0.5316   0.8867
 6T4  H6  H  HCR5  0   0.295  -2.7844   1.7780  -0.1305
 6T4  H7  H  HCH3  0   0.248  -3.6738  -1.6377   0.8794
 6T4  H9  H  HCH3  0   0.246  -4.3773  -0.3254  -0.0683
 6T4  H8  H  HCH3  0   0.248  -3.6463  -1.7146  -0.8758
 6T4  H5  H  HNH1  0   0.427   1.2810  -1.8607   0.0867

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
 6T4  O   C2  double    1.218  0.020  1.218
 6T4  S   C5  aromatic  1.725  0.020  1.725
 6T4  S   C3  aromatic  1.729  0.020  1.729
 6T4  C5  C4  aromatic  1.356  0.020  1.356
 6T4  C2  C1  single    1.500  0.020  1.500
 6T4  C2  N   single    1.361  0.020  1.361
 6T4  C4  C6  single    1.491  0.020  1.491
 6T4  C4  N1  aromatic  1.372  0.020  1.372
 6T4  C3  N   single    1.374  0.020  1.374
 6T4  C3  N1  aromatic  1.293  0.020  1.293
 6T4  C1  H4  single    0.970  0.020  1.090
 6T4  C1  H3  single    0.970  0.020  1.090
 6T4  C1  H1  single    0.970  0.020  1.090
 6T4  C5  H6  single    0.930  0.020  1.080
 6T4  C6  H7  single    0.970  0.020  1.090
 6T4  C6  H9  single    0.970  0.020  1.090
 6T4  C6  H8  single    0.970  0.020  1.090
 6T4  N   H5  single    0.860  0.020  1.020

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
 6T4  H1  C1  H3  107.35  3.000
 6T4  H1  C1  H4  108.83  3.000
 6T4  H3  C1  H4  108.46  3.000
 6T4  H1  C1  C2  109.33  3.000
 6T4  H3  C1  C2  109.24  3.000
 6T4  H4  C1  C2  113.46  3.000
 6T4  N   C2  O   120.97  3.000
 6T4  N   C2  C1  115.54  3.000
 6T4  O   C2  C1  123.49  3.000
 6T4  N1  C3  S   115.43  3.000
 6T4  N1  C3  N   121.49  3.000
 6T4  S   C3  N   123.08  3.000
 6T4  N1  C4  C6  119.26  3.000
 6T4  N1  C4  C5  114.62  3.000
 6T4  C6  C4  C5  126.11  3.000
 6T4  H6  C5  S   121.15  3.000
 6T4  H6  C5  C4  128.10  3.000
 6T4  S   C5  C4  110.75  3.000
 6T4  H8  C6  H9  108.20  3.000
 6T4  H8  C6  H7  107.25  3.000
 6T4  H9  C6  H7  108.17  3.000
 6T4  H8  C6  C4  110.94  3.000
 6T4  H9  C6  C4  111.22  3.000
 6T4  H7  C6  C4  110.91  3.000
 6T4  H5  N   C3  115.46  3.000
 6T4  H5  N   C2  119.81  3.000
 6T4  C3  N   C2  124.72  3.000
 6T4  C5  S   C3   88.13  3.000
 6T4  C4  N1  C3  111.07  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
 6T4  CONST_01  C4  C5  S   C3     0.00   0.0  0
 6T4  CONST_02  C5  C4  N1  C3     0.00   0.0  0
 6T4  CONST_03  S   C3  N1  C4     0.00   0.0  0
 6T4  CONST_04  N1  C3  S   C5     0.00   0.0  0
 6T4  CONST_05  N1  C4  C5  S      0.00   0.0  0
 6T4  CONST_06  C6  C4  N1  C3   180.00   0.0  0
 6T4  CONST_07  N   C3  N1  C4   180.00   0.0  0
 6T4  CONST_08  N   C3  S   C5   180.00   0.0  0
 6T4  CONST_09  S   C5  C4  C6   180.00   0.0  0
 6T4  CONST_10  H6  C5  S   C3   180.00   0.0  0
 6T4  CONST_11  S   C3  N   C2     0.00   0.0  0
 6T4  CONST_12  N1  C3  N   C2   180.00   0.0  0
 6T4  CONST_13  H5  N   C3  S    180.00   0.0  0
 6T4  CONST_14  C3  N   C2  C1   180.00   0.0  0
 6T4  CONST_15  O   C2  N   C3     0.00   0.0  0
 6T4  Var_01    H7  C6  C4  C5  -120.29  30.0  2
 6T4  Var_02    H4  C1  C2  O    174.76  30.0  3

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
 6T4  plan-1  C3  0.020
 6T4  plan-1  C4  0.020
 6T4  plan-1  C5  0.020
 6T4  plan-1  C6  0.020
 6T4  plan-1  N   0.020
 6T4  plan-1  S   0.020
 6T4  plan-1  N1  0.020
 6T4  plan-1  H6  0.020
 6T4  plan-2  C1  0.020
 6T4  plan-2  C2  0.020
 6T4  plan-2  C3  0.020
 6T4  plan-2  O   0.020
 6T4  plan-2  N   0.020
 6T4  plan-2  H5  0.020

