# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 02:02:45 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: N,2-dimethyl-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1sc(C)nc1
#
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
 K24  K24  N,2-dimethyl-1,3-thiazole-5-carboxamide  ligand  18  10  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K24
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
 K24  N1  N  N     0  -0.375   1.9876  -1.2710   0.0050
 K24  C4  C  CR5   0   0.082   2.2577  -0.0022   0.0107
 K24  C5  C  CH3   0  -0.723   3.6256   0.5786  -0.0152
 K24  N   N  NH1   0  -0.647  -2.2540   0.7603  -0.0708
 K24  C   C  CH3   0  -0.513  -3.6954   0.8598  -0.0631
 K24  O   O  O     0  -0.486  -2.2207  -1.4718   0.2307
 K24  C1  C  C     0   0.543  -1.6255  -0.4133   0.0763
 K24  C2  C  CR5   0  -0.366  -0.1469  -0.3916   0.0460
 K24  C3  C  CR15  0   0.013   0.6482  -1.4975   0.0265
 K24  S   S  S2    0   0.230   0.8579   1.0105   0.0447
 K24  H1  H  HCH3  0   0.272   3.8047   1.1138  -0.9483
 K24  H2  H  HCH3  0   0.270   3.7739   1.2841   0.8020
 K24  H3  H  HCH3  0   0.270   4.3605  -0.2181   0.0732
 K24  H4  H  HNH1  0   0.408  -1.7325   1.5984  -0.2666
 K24  H5  H  HCH3  0   0.242  -4.1447   0.2760  -0.8671
 K24  H6  H  HCH3  0   0.243  -4.1144   0.5212   0.8845
 K24  H7  H  HCH3  0   0.254  -3.9645   1.9022  -0.2036
 K24  H8  H  HCR5  0   0.282   0.2765  -2.5122   0.0243

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
 K24  C   N   single    1.445  0.020  1.445
 K24  N1  C3  aromatic  1.359  0.020  1.359
 K24  N1  C4  aromatic  1.297  0.020  1.297
 K24  C3  C2  aromatic  1.362  0.020  1.362
 K24  C4  C5  single    1.486  0.020  1.486
 K24  C4  S   aromatic  1.728  0.020  1.728
 K24  N   C1  single    1.339  0.020  1.339
 K24  C2  C1  single    1.479  0.020  1.479
 K24  C2  S   aromatic  1.725  0.020  1.725
 K24  C1  O   double    1.224  0.020  1.224
 K24  C5  H1  single    0.970  0.020  1.090
 K24  C5  H2  single    0.970  0.020  1.090
 K24  C5  H3  single    0.970  0.020  1.090
 K24  N   H4  single    0.860  0.020  1.020
 K24  C   H5  single    0.970  0.020  1.090
 K24  C   H6  single    0.970  0.020  1.090
 K24  C   H7  single    0.970  0.020  1.090
 K24  C3  H8  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
 K24  C3  N1  C4  111.61  3.000
 K24  S   C4  C5  121.12  3.000
 K24  S   C4  N1  113.87  3.000
 K24  C5  C4  N1  125.01  3.000
 K24  H3  C5  H2  108.74  3.000
 K24  H3  C5  H1  108.56  3.000
 K24  H2  C5  H1  107.55  3.000
 K24  H3  C5  C4  109.53  3.000
 K24  H2  C5  C4  111.42  3.000
 K24  H1  C5  C4  110.97  3.000
 K24  H4  N   C1  120.52  3.000
 K24  H4  N   C   117.44  3.000
 K24  C1  N   C   121.86  3.000
 K24  H7  C   H6  108.39  3.000
 K24  H7  C   H5  108.45  3.000
 K24  H6  C   H5  108.44  3.000
 K24  H7  C   N   108.22  3.000
 K24  H6  C   N   111.52  3.000
 K24  H5  C   N   111.73  3.000
 K24  C2  C1  O   120.09  3.000
 K24  O   C1  N   122.91  3.000
 K24  C2  C1  N   117.00  3.000
 K24  S   C2  C3  108.66  3.000
 K24  S   C2  C1  126.46  3.000
 K24  C3  C2  C1  124.88  3.000
 K24  H8  C3  C2  124.17  3.000
 K24  H8  C3  N1  119.71  3.000
 K24  C2  C3  N1  116.12  3.000
 K24  C2  S   C4   89.74  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
 K24  CONST_01  S   C2  C3  N1     0.00   0.0  0
 K24  CONST_02  C2  S   C4  N1     0.00   0.0  0
 K24  CONST_03  C2  C3  N1  C4     0.00   0.0  0
 K24  CONST_04  C3  C2  S   C4     0.00   0.0  0
 K24  CONST_05  S   C4  N1  C3     0.00   0.0  0
 K24  CONST_06  C1  C2  C3  N1   180.00   0.0  0
 K24  CONST_07  C1  C2  S   C4   180.00   0.0  0
 K24  CONST_08  C3  N1  C4  C5   180.00   0.0  0
 K24  CONST_09  C2  S   C4  C5   180.00   0.0  0
 K24  CONST_10  H8  C3  N1  C4   180.00   0.0  0
 K24  CONST_11  C2  C1  N   C    180.00   0.0  0
 K24  CONST_12  H4  N   C1  C2     0.00   0.0  0
 K24  CONST_13  O   C1  N   C      0.00   0.0  0
 K24  Var_01    C3  C2  C1  N   -172.14  30.0  3
 K24  Var_02    H1  C5  C4  N1   113.52  30.0  2
 K24  Var_03    H5  C   N   C1   -60.35  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
 K24  plan-1  N1  0.020
 K24  plan-1  C4  0.020
 K24  plan-1  C5  0.020
 K24  plan-1  C1  0.020
 K24  plan-1  C2  0.020
 K24  plan-1  C3  0.020
 K24  plan-1  S   0.020
 K24  plan-1  H8  0.020
 K24  plan-2  N   0.020
 K24  plan-2  C   0.020
 K24  plan-2  O   0.020
 K24  plan-2  C1  0.020
 K24  plan-2  C2  0.020
 K24  plan-2  H4  0.020

