# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 13:03:29 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 5-ethyl-N-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1sc(nc1)C(=O)NCc2ccc(F)cc2
#
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
 LJM  LJM  5-ethyl-N-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide  ligand  31  18  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LJM
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
 LJM  N1   N  N     0  -0.378   2.0744   0.2703  -1.3250
 LJM  C4   C  CR15  0  -0.040   3.3094   0.8353  -1.2905
 LJM  C5   C  CR5   0  -0.064   1.8337  -0.3787  -0.2316
 LJM  C6   C  C     0   0.546   0.5918  -1.1226   0.0894
 LJM  C7   C  CH2   0  -0.401  -1.6367  -1.7244  -0.7437
 LJM  C8   C  CR6   0   0.120  -2.6863  -0.7886  -0.1978
 LJM  C10  C  CR16  0  -0.399  -4.5472   0.7168  -0.5655
 LJM  C13  C  CR16  0  -0.277  -2.7575  -0.5163   1.1670
 LJM  C1   C  CH3   0  -0.657   5.3764   2.1783   1.2956
 LJM  C11  C  CR6   0   0.516  -4.5833   0.9644   0.7920
 LJM  C12  C  CR16  0  -0.398  -3.7045   0.3617   1.6725
 LJM  C3   C  CR5   0  -0.194   4.0348   0.6181  -0.1532
 LJM  C9   C  CR16  0  -0.283  -3.5900  -0.1646  -1.0512
 LJM  F1   F  F     0  -0.316  -5.5036   1.8160   1.2740
 LJM  N2   N  NH1   0  -0.621  -0.3373  -1.0970  -0.8699
 LJM  O1   O  O     0  -0.482   0.4923  -1.7014   1.1627
 LJM  S1   S  S2    0   0.276   3.1044  -0.3452   0.9243
 LJM  H1   H  HCR5  0   0.275   3.6615   1.4146  -2.1330
 LJM  H2   H  HCH2  0   0.272  -1.5396  -2.6031  -0.1071
 LJM  H3   H  HCH2  0   0.279  -1.9290  -2.0774  -1.7324
 LJM  H4   H  HCR6  0   0.280  -5.2507   1.1986  -1.2318
 LJM  H5   H  HCR6  0   0.264  -2.0663  -0.9953   1.8482
 LJM  H6   H  HCH3  0   0.234   4.7687   3.0364   1.0088
 LJM  H7   H  HCH3  0   0.228   4.9721   1.7752   2.2245
 LJM  H8   H  HCH3  0   0.242   6.3865   2.5324   1.4991
 LJM  H9   H  HCR6  0   0.279  -3.7602   0.5699   2.7329
 LJM  H10  H  HCH2  0   0.260   5.8301   1.5493  -0.7180
 LJM  H11  H  HCH2  0   0.262   6.0384   0.2932   0.4811
 LJM  H12  H  HCR6  0   0.265  -3.5555  -0.3685  -2.1146
 LJM  H13  H  HNH1  0   0.411  -0.1500  -0.5452  -1.6935
 LJM  C2   C  CH2   0  -0.501   5.3948   1.1260   0.1888

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
 LJM  C2   C1   single    1.527  0.020  1.527
 LJM  C2   C3   single    1.491  0.020  1.491
 LJM  C3   C4   aromatic  1.366  0.020  1.366
 LJM  C3   S1   aromatic  1.719  0.020  1.719
 LJM  C4   N1   aromatic  1.359  0.020  1.359
 LJM  N1   C5   aromatic  1.294  0.020  1.294
 LJM  S1   C5   aromatic  1.718  0.020  1.718
 LJM  C5   C6   single    1.483  0.020  1.483
 LJM  C6   N2   single    1.336  0.020  1.336
 LJM  C6   O1   double    1.223  0.020  1.223
 LJM  N2   C7   single    1.448  0.020  1.448
 LJM  C7   C8   single    1.508  0.020  1.508
 LJM  C8   C9   aromatic  1.391  0.020  1.391
 LJM  C8   C13  aromatic  1.394  0.020  1.394
 LJM  C9   C10  aromatic  1.389  0.020  1.389
 LJM  C13  C12  aromatic  1.387  0.020  1.387
 LJM  C10  C11  aromatic  1.380  0.020  1.380
 LJM  C12  C11  aromatic  1.382  0.020  1.382
 LJM  C11  F1   single    1.343  0.020  1.343
 LJM  C4   H1   single    0.930  0.020  1.080
 LJM  C7   H2   single    0.970  0.020  1.090
 LJM  C7   H3   single    0.970  0.020  1.090
 LJM  C10  H4   single    0.930  0.020  1.080
 LJM  C13  H5   single    0.930  0.020  1.080
 LJM  C1   H6   single    0.970  0.020  1.090
 LJM  C1   H7   single    0.970  0.020  1.090
 LJM  C1   H8   single    0.970  0.020  1.090
 LJM  C12  H9   single    0.930  0.020  1.080
 LJM  C2   H10  single    0.970  0.020  1.090
 LJM  C2   H11  single    0.970  0.020  1.090
 LJM  C9   H12  single    0.930  0.020  1.080
 LJM  N2   H13  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
 LJM  C5   N1   C4   110.87  3.000
 LJM  H1   C4   C3   124.11  3.000
 LJM  H1   C4   N1   119.94  3.000
 LJM  C3   C4   N1   115.95  3.000
 LJM  S1   C5   C6   118.92  3.000
 LJM  C6   C5   N1   126.18  3.000
 LJM  S1   C5   N1   114.90  3.000
 LJM  O1   C6   N2   125.63  3.000
 LJM  O1   C6   C5   119.69  3.000
 LJM  N2   C6   C5   114.67  3.000
 LJM  H3   C7   H2   107.03  3.000
 LJM  H3   C7   N2   107.57  3.000
 LJM  H2   C7   N2   108.68  3.000
 LJM  H3   C7   C8   110.04  3.000
 LJM  H2   C7   C8   110.54  3.000
 LJM  N2   C7   C8   112.77  3.000
 LJM  C9   C8   C13  118.69  3.000
 LJM  C13  C8   C7   120.75  3.000
 LJM  C9   C8   C7   120.56  3.000
 LJM  H4   C10  C9   121.02  3.000
 LJM  H4   C10  C11  120.57  3.000
 LJM  C9   C10  C11  118.41  3.000
 LJM  H5   C13  C12  119.14  3.000
 LJM  H5   C13  C8   119.82  3.000
 LJM  C12  C13  C8   121.04  3.000
 LJM  H8   C1   H7   107.75  3.000
 LJM  H8   C1   H6   108.07  3.000
 LJM  H7   C1   H6   107.97  3.000
 LJM  H8   C1   C2   110.37  3.000
 LJM  H7   C1   C2   111.54  3.000
 LJM  H6   C1   C2   111.01  3.000
 LJM  F1   C11  C12  118.91  3.000
 LJM  F1   C11  C10  118.98  3.000
 LJM  C12  C11  C10  122.11  3.000
 LJM  H9   C12  C11  120.50  3.000
 LJM  H9   C12  C13  120.94  3.000
 LJM  C11  C12  C13  118.56  3.000
 LJM  S1   C3   C2   122.73  3.000
 LJM  S1   C3   C4   108.88  3.000
 LJM  C2   C3   C4   128.38  3.000
 LJM  H12  C9   C10  118.99  3.000
 LJM  H12  C9   C8   119.81  3.000
 LJM  C10  C9   C8   121.19  3.000
 LJM  H13  N2   C7   118.33  3.000
 LJM  H13  N2   C6   117.88  3.000
 LJM  C7   N2   C6   123.58  3.000
 LJM  C3   S1   C5    89.40  3.000
 LJM  H11  C2   H10  106.44  3.000
 LJM  H11  C2   C3   109.82  3.000
 LJM  H10  C2   C3   107.77  3.000
 LJM  H11  C2   C1   109.78  3.000
 LJM  H10  C2   C1   109.85  3.000
 LJM  C3   C2   C1   112.95  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
 LJM  CONST_01  S1   C3   C4   N1     0.00   0.0  0
 LJM  CONST_02  C3   S1   C5   N1     0.00   0.0  0
 LJM  CONST_03  C5   S1   C3   C4     0.00   0.0  0
 LJM  CONST_04  S1   C5   N1   C4     0.00   0.0  0
 LJM  CONST_05  C3   C4   N1   C5     0.00   0.0  0
 LJM  CONST_06  C11  C10  C9   C8     0.00   0.0  0
 LJM  CONST_07  C11  C12  C13  C8     0.00   0.0  0
 LJM  CONST_08  C13  C8   C9   C10    0.00   0.0  0
 LJM  CONST_09  C13  C12  C11  C10    0.00   0.0  0
 LJM  CONST_10  C9   C8   C13  C12    0.00   0.0  0
 LJM  CONST_11  C9   C10  C11  C12    0.00   0.0  0
 LJM  CONST_12  C2   C3   C4   N1   180.00   0.0  0
 LJM  CONST_13  C6   C5   N1   C4   180.00   0.0  0
 LJM  CONST_14  C2   C3   S1   C5   180.00   0.0  0
 LJM  CONST_15  C3   S1   C5   C6   180.00   0.0  0
 LJM  CONST_16  C10  C9   C8   C7   180.00   0.0  0
 LJM  CONST_17  C12  C13  C8   C7   180.00   0.0  0
 LJM  CONST_18  F1   C11  C12  C13  180.00   0.0  0
 LJM  CONST_19  F1   C11  C10  C9   180.00   0.0  0
 LJM  CONST_20  H1   C4   N1   C5   180.00   0.0  0
 LJM  CONST_21  H4   C10  C9   C8   180.00   0.0  0
 LJM  CONST_22  H9   C12  C13  C8   180.00   0.0  0
 LJM  CONST_23  H12  C9   C8   C13  180.00   0.0  0
 LJM  CONST_24  H5   C13  C12  C11  180.00   0.0  0
 LJM  CONST_25  C7   N2   C6   C5   180.00   0.0  0
 LJM  CONST_26  H13  N2   C6   C5     0.00   0.0  0
 LJM  CONST_27  O1   C6   N2   C7     0.00   0.0  0
 LJM  Var_01    N2   C6   C5   N1     0.20  30.0  2
 LJM  Var_02    C1   C2   C3   C4   109.86  30.0  2
 LJM  Var_03    N2   C7   C8   C13  -79.00  30.0  2
 LJM  Var_04    C8   C7   N2   C6    91.63  30.0  3
 LJM  Var_05    H6   C1   C2   C3   -59.18  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
 LJM  plan-1  N1   0.020
 LJM  plan-1  C4   0.020
 LJM  plan-1  C5   0.020
 LJM  plan-1  C6   0.020
 LJM  plan-1  C3   0.020
 LJM  plan-1  S1   0.020
 LJM  plan-1  H1   0.020
 LJM  plan-1  C2   0.020
 LJM  plan-2  C7   0.020
 LJM  plan-2  C8   0.020
 LJM  plan-2  C10  0.020
 LJM  plan-2  C13  0.020
 LJM  plan-2  C11  0.020
 LJM  plan-2  C12  0.020
 LJM  plan-2  C9   0.020
 LJM  plan-2  F1   0.020
 LJM  plan-2  H4   0.020
 LJM  plan-2  H5   0.020
 LJM  plan-2  H9   0.020
 LJM  plan-2  H12  0.020
 LJM  plan-3  C5   0.020
 LJM  plan-3  C6   0.020
 LJM  plan-3  C7   0.020
 LJM  plan-3  N2   0.020
 LJM  plan-3  O1   0.020
 LJM  plan-3  H13  0.020

