# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 02:27:53 2022
#   Inital geometry file: a 99 line input string
#   Ligand name: N-{4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1)c2csc(Nc3ccc(F)cc3)n2
#
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
 4FK  4FK  "N-{4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide"  ligand  37  23  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4FK
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
 4FK  N1   N  NH1   0  -0.728  21.6001  38.3538  11.8217
 4FK  C4   C  CR16  0  -0.322  22.2437  39.6678   8.4058
 4FK  C5   C  CR16  0  -0.295  22.3037  39.5670   9.7851
 4FK  C6   C  CR6   0   0.364  21.6089  38.5467  10.4406
 4FK  C7   C  C     0   0.499  22.1901  39.0891  12.8053
 4FK  C8   C  CH3   0  -0.786  21.9562  38.5338  14.1885
 4FK  C10  C  CR15  0  -0.606  22.0337  39.8534   5.4098
 4FK  C13  C  CR16  0  -0.280  19.6768  38.9077   1.3674
 4FK  C15  C  CR6   0   0.520  19.9465  38.0425  -0.8379
 4FK  C17  C  CR16  0  -0.287  20.3289  36.6173   1.0322
 4FK  C1   C  CR16  0  -0.330  20.8694  37.6474   9.6687
 4FK  C11  C  CR5   0   0.280  20.7004  38.2374   4.1930
 4FK  C12  C  CR6   0   0.307  20.0362  37.6698   1.8973
 4FK  C14  C  CR16  0  -0.404  19.6488  39.1027  -0.0051
 4FK  C16  C  CR16  0  -0.403  20.2737  36.7956  -0.3407
 4FK  C2   C  CR16  0  -0.285  20.8182  37.7611   8.2928
 4FK  C3   C  CR6   0   0.037  21.5023  38.7797   7.6277
 4FK  C9   C  CR5   0   0.390  21.4289  38.8999   6.1676
 4FK  N2   N  N     0  -0.465  20.6737  37.9947   5.4644
 4FK  O1   O  O     0  -0.458  22.8468  40.0922  12.5987
 4FK  S1   S  S2    0   0.188  21.6646  39.6168   3.7415
 4FK  H1   H  HNH1  0   0.418  21.0722  37.5508  12.1310
 4FK  H2   H  HNH1  0   0.412  19.8085  36.5398   3.6187
 4FK  H3   H  HCR6  0   0.249  22.7983  40.4718   7.9384
 4FK  H4   H  HCR6  0   0.281  22.8897  40.2827  10.3366
 4FK  H5   H  HCH3  0   0.266  22.3822  39.1982  14.9349
 4FK  H6   H  HCH3  0   0.267  20.8912  38.4128  14.3894
 4FK  H7   H  HCH3  0   0.271  22.4199  37.5511  14.2897
 4FK  H8   H  HCR5  0   0.296  22.6503  40.6833   5.7150
 4FK  H9   H  HCR6  0   0.289  19.3934  39.7243   2.0181
 4FK  H10  H  HCR6  0   0.280  20.6037  35.6505   1.4348
 4FK  H11  H  HCR6  0   0.268  20.3235  36.8458  10.1535
 4FK  H12  H  HCR6  0   0.284  19.3734  40.0650  -0.4161
 4FK  H13  H  HCR6  0   0.284  20.4976  35.9764  -1.0113
 4FK  H14  H  HCR6  0   0.253  20.2347  37.0466   7.7286
 4FK  N3   N  NH1   0  -0.739  20.0709  37.4546   3.2811
 4FK  F1   F  F     0  -0.314  19.9069  38.2259  -2.1669

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
 4FK  F1   C15  single    1.342  0.020  1.342
 4FK  C15  C16  aromatic  1.382  0.020  1.382
 4FK  C15  C14  aromatic  1.381  0.020  1.381
 4FK  C16  C17  aromatic  1.386  0.020  1.386
 4FK  C14  C13  aromatic  1.387  0.020  1.387
 4FK  C17  C12  aromatic  1.393  0.020  1.393
 4FK  C13  C12  aromatic  1.394  0.020  1.394
 4FK  C12  N3   single    1.401  0.020  1.401
 4FK  N3   C11  single    1.357  0.020  1.357
 4FK  S1   C11  aromatic  1.743  0.020  1.743
 4FK  S1   C10  aromatic  1.725  0.020  1.725
 4FK  C11  N2   aromatic  1.295  0.020  1.295
 4FK  C10  C9   aromatic  1.360  0.020  1.360
 4FK  N2   C9   aromatic  1.373  0.020  1.373
 4FK  C9   C3   single    1.467  0.020  1.467
 4FK  C3   C2   aromatic  1.396  0.020  1.396
 4FK  C3   C4   aromatic  1.394  0.020  1.394
 4FK  C2   C1   aromatic  1.382  0.020  1.382
 4FK  C4   C5   aromatic  1.384  0.020  1.384
 4FK  C1   C6   aromatic  1.397  0.020  1.397
 4FK  C5   C6   aromatic  1.398  0.020  1.398
 4FK  C6   N1   single    1.394  0.020  1.394
 4FK  N1   C7   single    1.362  0.020  1.362
 4FK  O1   C7   double    1.217  0.020  1.217
 4FK  C7   C8   single    1.509  0.020  1.509
 4FK  N1   H1   single    0.860  0.020  1.020
 4FK  N3   H2   single    0.860  0.020  1.020
 4FK  C4   H3   single    0.930  0.020  1.080
 4FK  C5   H4   single    0.930  0.020  1.080
 4FK  C8   H5   single    0.970  0.020  1.090
 4FK  C8   H6   single    0.970  0.020  1.090
 4FK  C8   H7   single    0.970  0.020  1.090
 4FK  C10  H8   single    0.930  0.020  1.080
 4FK  C13  H9   single    0.930  0.020  1.080
 4FK  C17  H10  single    0.930  0.020  1.080
 4FK  C1   H11  single    0.930  0.020  1.080
 4FK  C14  H12  single    0.930  0.020  1.080
 4FK  C16  H13  single    0.930  0.020  1.080
 4FK  C2   H14  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
 4FK  H1   N1   C7   115.76  3.000
 4FK  H1   N1   C6   114.63  3.000
 4FK  C7   N1   C6   129.61  3.000
 4FK  H3   C4   C3   120.30  3.000
 4FK  H3   C4   C5   117.51  3.000
 4FK  C3   C4   C5   122.19  3.000
 4FK  H4   C5   C6   121.03  3.000
 4FK  H4   C5   C4   119.05  3.000
 4FK  C6   C5   C4   119.93  3.000
 4FK  C1   C6   C5   118.29  3.000
 4FK  C5   C6   N1   124.66  3.000
 4FK  C1   C6   N1   117.05  3.000
 4FK  O1   C7   C8   122.88  3.000
 4FK  C8   C7   N1   113.33  3.000
 4FK  O1   C7   N1   123.79  3.000
 4FK  H7   C8   H6   107.33  3.000
 4FK  H7   C8   H5   108.69  3.000
 4FK  H6   C8   H5   108.92  3.000
 4FK  H7   C8   C7   110.53  3.000
 4FK  H6   C8   C7   111.17  3.000
 4FK  H5   C8   C7   110.12  3.000
 4FK  H8   C10  S1   120.12  3.000
 4FK  H8   C10  C9   129.52  3.000
 4FK  S1   C10  C9   110.35  3.000
 4FK  H9   C13  C14  118.94  3.000
 4FK  H9   C13  C12  120.62  3.000
 4FK  C14  C13  C12  120.43  3.000
 4FK  F1   C15  C16  119.12  3.000
 4FK  C16  C15  C14  121.80  3.000
 4FK  F1   C15  C14  119.08  3.000
 4FK  H10  C17  C16  119.57  3.000
 4FK  H10  C17  C12  119.80  3.000
 4FK  C16  C17  C12  120.64  3.000
 4FK  H11  C1   C2   119.18  3.000
 4FK  H11  C1   C6   119.70  3.000
 4FK  C2   C1   C6   121.13  3.000
 4FK  S1   C11  N2   114.47  3.000
 4FK  N2   C11  N3   122.84  3.000
 4FK  S1   C11  N3   122.64  3.000
 4FK  C17  C12  C13  119.28  3.000
 4FK  C13  C12  N3   121.22  3.000
 4FK  C17  C12  N3   119.47  3.000
 4FK  H12  C14  C15  120.57  3.000
 4FK  H12  C14  C13  120.41  3.000
 4FK  C15  C14  C13  119.00  3.000
 4FK  H13  C16  C17  120.56  3.000
 4FK  H13  C16  C15  120.61  3.000
 4FK  C17  C16  C15  118.82  3.000
 4FK  H14  C2   C3   119.88  3.000
 4FK  H14  C2   C1   119.02  3.000
 4FK  C3   C2   C1   121.10  3.000
 4FK  C9   C3   C2   120.64  3.000
 4FK  C2   C3   C4   117.36  3.000
 4FK  C9   C3   C4   121.99  3.000
 4FK  N2   C9   C3   118.90  3.000
 4FK  C3   C9   C10  126.15  3.000
 4FK  N2   C9   C10  114.93  3.000
 4FK  C9   N2   C11  111.60  3.000
 4FK  C11  S1   C10   88.65  3.000
 4FK  H2   N3   C12  117.58  3.000
 4FK  H2   N3   C11  114.75  3.000
 4FK  C12  N3   C11  125.93  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
 4FK  CONST_01  C10  C9   C3   C4      0.00   0.0  0
 4FK  CONST_02  N2   C9   C3   C4    180.00   0.0  0
 4FK  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 4FK  CONST_04  C1   C6   C5   C4      0.00   0.0  0
 4FK  CONST_05  C9   C3   C4   C5    180.00   0.0  0
 4FK  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 4FK  CONST_07  C2   C1   C6   C5      0.00   0.0  0
 4FK  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 4FK  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 4FK  CONST_10  N2   C11  S1   C10     0.00   0.0  0
 4FK  CONST_11  C11  N2   C9   C10     0.00   0.0  0
 4FK  CONST_12  C2   C3   C9   C10   180.00   0.0  0
 4FK  CONST_13  C16  C15  C14  C13     0.00   0.0  0
 4FK  CONST_14  C16  C17  C12  C13     0.00   0.0  0
 4FK  CONST_15  C12  C17  C16  C15     0.00   0.0  0
 4FK  CONST_16  C12  C13  C14  C15     0.00   0.0  0
 4FK  CONST_17  C14  C15  C16  C17     0.00   0.0  0
 4FK  CONST_18  C14  C13  C12  C17     0.00   0.0  0
 4FK  CONST_19  C9   C3   C2   C1    180.00   0.0  0
 4FK  CONST_20  C9   C10  S1   C11     0.00   0.0  0
 4FK  CONST_21  C3   C9   N2   C11   180.00   0.0  0
 4FK  CONST_22  N2   C9   C3   C2      0.00   0.0  0
 4FK  CONST_23  S1   C10  C9   C3    180.00   0.0  0
 4FK  CONST_24  S1   C11  N2   C9      0.00   0.0  0
 4FK  CONST_25  S1   C10  C9   N2      0.00   0.0  0
 4FK  CONST_26  C2   C1   C6   N1    180.00   0.0  0
 4FK  CONST_27  C4   C5   C6   N1    180.00   0.0  0
 4FK  CONST_28  C16  C17  C12  N3    180.00   0.0  0
 4FK  CONST_29  C14  C13  C12  N3    180.00   0.0  0
 4FK  CONST_30  C10  S1   C11  N3    180.00   0.0  0
 4FK  CONST_31  C9   N2   C11  N3    180.00   0.0  0
 4FK  CONST_32  F1   C15  C14  C13   180.00   0.0  0
 4FK  CONST_33  F1   C15  C16  C17   180.00   0.0  0
 4FK  CONST_34  H14  C2   C3   C4    180.00   0.0  0
 4FK  CONST_35  H11  C1   C6   C5    180.00   0.0  0
 4FK  CONST_36  H14  C2   C1   C6    180.00   0.0  0
 4FK  CONST_37  H3   C4   C5   C6    180.00   0.0  0
 4FK  CONST_38  H10  C17  C12  C13   180.00   0.0  0
 4FK  CONST_39  H10  C17  C16  C15   180.00   0.0  0
 4FK  CONST_40  H9   C13  C14  C15   180.00   0.0  0
 4FK  CONST_41  H9   C13  C12  C17   180.00   0.0  0
 4FK  CONST_42  H4   C5   C6   C1    180.00   0.0  0
 4FK  CONST_43  H8   C10  S1   C11   180.00   0.0  0
 4FK  CONST_44  H13  C16  C17  C12   180.00   0.0  0
 4FK  CONST_45  H12  C14  C13  C12   180.00   0.0  0
 4FK  CONST_46  H13  C16  C15  C14   180.00   0.0  0
 4FK  CONST_47  H12  C14  C15  C16   180.00   0.0  0
 4FK  CONST_48  H3   C4   C3   C2    180.00   0.0  0
 4FK  CONST_49  H8   C10  C9   C3      0.00   0.0  0
 4FK  CONST_50  H11  C1   C2   C3    180.00   0.0  0
 4FK  CONST_51  H4   C5   C4   C3    180.00   0.0  0
 4FK  CONST_52  H14  C2   C3   C9      0.00   0.0  0
 4FK  CONST_53  H3   C4   C3   C9      0.00   0.0  0
 4FK  CONST_54  H8   C10  C9   N2    180.00   0.0  0
 4FK  CONST_55  C7   N1   C6   C5      0.00   0.0  0
 4FK  CONST_56  C1   C6   N1   C7    180.00   0.0  0
 4FK  CONST_57  H1   N1   C6   C5    180.00   0.0  0
 4FK  CONST_58  H1   N1   C6   C1      0.00   0.0  0
 4FK  CONST_59  O1   C7   N1   C6      0.00   0.0  0
 4FK  CONST_60  C8   C7   N1   C6    180.00   0.0  0
 4FK  CONST_61  H1   N1   C7   C8      0.00   0.0  0
 4FK  CONST_62  H1   N1   C7   O1    180.00   0.0  0
 4FK  Var_01    C11  N3   C12  C13   -50.38  30.0  2
 4FK  Var_02    C11  N3   C12  C17   131.47  30.0  2
 4FK  Var_03    S1   C11  N3   C12    -3.79  30.0  2
 4FK  Var_04    N2   C11  N3   C12   178.72  30.0  2
 4FK  Var_05    H2   N3   C12  C13   145.52  30.0  2
 4FK  Var_06    H2   N3   C12  C17   -32.63  30.0  2
 4FK  Var_07    H2   N3   C11  N2    -16.78  30.0  1
 4FK  Var_08    H2   N3   C11  S1    160.71  30.0  1
 4FK  Var_09    H5   C8   C7   N1   -175.67  30.0  3
 4FK  Var_10    H6   C8   C7   N1    -54.86  30.0  3
 4FK  Var_11    H7   C8   C7   N1     64.23  30.0  3
 4FK  Var_12    H5   C8   C7   O1      4.61  30.0  3
 4FK  Var_13    H6   C8   C7   O1    125.42  30.0  3
 4FK  Var_14    H7   C8   C7   O1   -115.50  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
 4FK  plan-1  C10  0.020
 4FK  plan-1  C11  0.020
 4FK  plan-1  C3   0.020
 4FK  plan-1  C9   0.020
 4FK  plan-1  N2   0.020
 4FK  plan-1  S1   0.020
 4FK  plan-1  H8   0.020
 4FK  plan-1  N3   0.020
 4FK  plan-2  C13  0.020
 4FK  plan-2  C15  0.020
 4FK  plan-2  C17  0.020
 4FK  plan-2  C12  0.020
 4FK  plan-2  C14  0.020
 4FK  plan-2  C16  0.020
 4FK  plan-2  H9   0.020
 4FK  plan-2  H10  0.020
 4FK  plan-2  H12  0.020
 4FK  plan-2  H13  0.020
 4FK  plan-2  N3   0.020
 4FK  plan-2  F1   0.020
 4FK  plan-3  N1   0.020
 4FK  plan-3  C4   0.020
 4FK  plan-3  C5   0.020
 4FK  plan-3  C6   0.020
 4FK  plan-3  C1   0.020
 4FK  plan-3  C2   0.020
 4FK  plan-3  C3   0.020
 4FK  plan-3  C9   0.020
 4FK  plan-3  H3   0.020
 4FK  plan-3  H4   0.020
 4FK  plan-3  H11  0.020
 4FK  plan-3  H14  0.020
 4FK  plan-4  N1   0.020
 4FK  plan-4  C6   0.020
 4FK  plan-4  C7   0.020
 4FK  plan-4  C8   0.020
 4FK  plan-4  O1   0.020
 4FK  plan-4  H1   0.020

