# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 04:25:18 2022
#   Inital geometry file: a 99 line input string
#   Ligand name: N-{4-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1)c2csc(Nc3cccc(F)c3)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
 4CJ  4CJ  "N-{4-[2-(3-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_4CJ
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
 4CJ  N1   N  NH1   0  -0.735  21.5575  38.8032  11.7741
 4CJ  C4   C  CR16  0  -0.318  22.2944  39.9448   8.3141
 4CJ  C5   C  CR16  0  -0.294  22.4097  39.8260   9.6890
 4CJ  C6   C  CR6   0   0.361  21.5418  38.9855  10.3906
 4CJ  C7   C  C     0   0.510  22.4273  39.2866  12.7016
 4CJ  C8   C  CH3   0  -0.781  22.0891  38.9111  14.1227
 4CJ  C10  C  CR15  0  -0.597  21.7694  40.3643   5.3741
 4CJ  C13  C  CR16  0  -0.338  18.1936  37.8486   1.4139
 4CJ  C15  C  CR16  0  -0.429  18.9422  38.4658  -0.7979
 4CJ  C17  C  CR16  0  -0.484  20.4370  38.6754   1.1065
 4CJ  C1   C  CR16  0  -0.329  20.5777  38.2759   9.6700
 4CJ  C11  C  CR5   0   0.281  20.3803  38.7776   4.1800
 4CJ  C12  C  CR6   0   0.392  19.4324  38.2085   1.9534
 4CJ  C14  C  CR16  0  -0.229  17.9641  37.9708   0.0559
 4CJ  C16  C  CR6   0   0.543  20.1570  38.8064  -0.2411
 4CJ  C2   C  CR16  0  -0.283  20.4761  38.4022   8.2985
 4CJ  C3   C  CR6   0   0.041  21.3299  39.2475   7.5888
 4CJ  C9   C  CR5   0   0.383  21.1950  39.3955   6.1360
 4CJ  F1   F  F     0  -0.313  21.1279  39.2708  -1.0409
 4CJ  N2   N  N     0  -0.461  20.4139  38.5053   5.4465
 4CJ  O1   O  O     0  -0.463  23.3893  39.9829  12.4323
 4CJ  S1   S  S2    0   0.195  21.3217  40.1667   3.7218
 4CJ  H1   H  HNH1  0   0.416  20.8156  38.2182  12.1270
 4CJ  H2   H  HNH1  0   0.418  18.9759  37.4261   3.7895
 4CJ  H3   H  HCR6  0   0.251  22.9913  40.5992   7.8053
 4CJ  H4   H  HCR6  0   0.281  23.1750  40.3854  10.2003
 4CJ  H5   H  HCH3  0   0.268  22.9959  38.6112  14.6449
 4CJ  H6   H  HCH3  0   0.274  21.6919  39.7884  14.6360
 4CJ  H7   H  HCH3  0   0.254  21.3562  38.1109  14.2066
 4CJ  H8   H  HCR5  0   0.298  22.4163  41.1754   5.6675
 4CJ  H10  H  HCR6  0   0.279  18.7652  38.5784  -1.8588
 4CJ  H11  H  HCR6  0   0.291  21.4368  38.8940   1.4564
 4CJ  H12  H  HCR6  0   0.269  19.8944  37.6153  10.1918
 4CJ  H13  H  HCR6  0   0.272  17.0003  37.6884  -0.3462
 4CJ  H14  H  HCR6  0   0.254  19.7158  37.8395   7.7740
 4CJ  N3   N  NH1   0  -0.753  19.6202  38.0478   3.3205
 4CJ  H9   H  HCR6  0   0.275  17.4115  37.4804   2.0658

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
 4CJ  F1   C16  single    1.341  0.020  1.341
 4CJ  C15  C16  aromatic  1.379  0.020  1.379
 4CJ  C15  C14  aromatic  1.390  0.020  1.390
 4CJ  C16  C17  aromatic  1.383  0.020  1.383
 4CJ  C14  C13  aromatic  1.383  0.020  1.383
 4CJ  C17  C12  aromatic  1.394  0.020  1.394
 4CJ  C13  C12  aromatic  1.398  0.020  1.398
 4CJ  C12  N3   single    1.389  0.020  1.389
 4CJ  N3   C11  single    1.360  0.020  1.360
 4CJ  S1   C11  aromatic  1.739  0.020  1.739
 4CJ  S1   C10  aromatic  1.723  0.020  1.723
 4CJ  C11  N2   aromatic  1.296  0.020  1.296
 4CJ  C10  C9   aromatic  1.360  0.020  1.360
 4CJ  N2   C9   aromatic  1.370  0.020  1.370
 4CJ  C9   C3   single    1.467  0.020  1.467
 4CJ  C3   C2   aromatic  1.395  0.020  1.395
 4CJ  C3   C4   aromatic  1.394  0.020  1.394
 4CJ  C2   C1   aromatic  1.381  0.020  1.381
 4CJ  C4   C5   aromatic  1.385  0.020  1.385
 4CJ  C1   C6   aromatic  1.397  0.020  1.397
 4CJ  C5   C6   aromatic  1.397  0.020  1.397
 4CJ  C6   N1   single    1.396  0.020  1.396
 4CJ  N1   C7   single    1.360  0.020  1.360
 4CJ  O1   C7   double    1.218  0.020  1.218
 4CJ  C7   C8   single    1.508  0.020  1.508
 4CJ  N1   H1   single    0.860  0.020  1.020
 4CJ  N3   H2   single    0.860  0.020  1.020
 4CJ  C4   H3   single    0.930  0.020  1.080
 4CJ  C5   H4   single    0.930  0.020  1.080
 4CJ  C8   H5   single    0.970  0.020  1.090
 4CJ  C8   H6   single    0.970  0.020  1.090
 4CJ  C8   H7   single    0.970  0.020  1.090
 4CJ  C10  H8   single    0.930  0.020  1.080
 4CJ  C13  H9   single    0.930  0.020  1.080
 4CJ  C15  H10  single    0.930  0.020  1.080
 4CJ  C17  H11  single    0.930  0.020  1.080
 4CJ  C1   H12  single    0.930  0.020  1.080
 4CJ  C14  H13  single    0.930  0.020  1.080
 4CJ  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
 4CJ  H1   N1   C7   115.97  3.000
 4CJ  H1   N1   C6   114.48  3.000
 4CJ  C7   N1   C6   129.54  3.000
 4CJ  H3   C4   C3   120.21  3.000
 4CJ  H3   C4   C5   117.69  3.000
 4CJ  C3   C4   C5   122.09  3.000
 4CJ  H4   C5   C6   121.03  3.000
 4CJ  H4   C5   C4   119.07  3.000
 4CJ  C6   C5   C4   119.90  3.000
 4CJ  C1   C6   C5   118.37  3.000
 4CJ  C5   C6   N1   124.71  3.000
 4CJ  C1   C6   N1   116.91  3.000
 4CJ  O1   C7   C8   121.86  3.000
 4CJ  C8   C7   N1   114.23  3.000
 4CJ  O1   C7   N1   123.89  3.000
 4CJ  H7   C8   H6   108.04  3.000
 4CJ  H7   C8   H5   108.75  3.000
 4CJ  H6   C8   H5   107.40  3.000
 4CJ  H7   C8   C7   114.00  3.000
 4CJ  H6   C8   C7   108.94  3.000
 4CJ  H5   C8   C7   109.50  3.000
 4CJ  H8   C10  S1   120.20  3.000
 4CJ  H8   C10  C9   129.56  3.000
 4CJ  S1   C10  C9   110.23  3.000
 4CJ  H9   C13  C14  120.10  3.000
 4CJ  H9   C13  C12  119.69  3.000
 4CJ  C14  C13  C12  120.22  3.000
 4CJ  H10  C15  C16  120.97  3.000
 4CJ  H10  C15  C14  121.64  3.000
 4CJ  C16  C15  C14  117.39  3.000
 4CJ  H11  C17  C16  118.90  3.000
 4CJ  H11  C17  C12  122.49  3.000
 4CJ  C16  C17  C12  118.54  3.000
 4CJ  H12  C1   C2   119.16  3.000
 4CJ  H12  C1   C6   119.74  3.000
 4CJ  C2   C1   C6   121.09  3.000
 4CJ  S1   C11  N2   114.28  3.000
 4CJ  N2   C11  N3   121.30  3.000
 4CJ  S1   C11  N3   124.37  3.000
 4CJ  C17  C12  C13  119.35  3.000
 4CJ  C13  C12  N3   118.01  3.000
 4CJ  C17  C12  N3   122.61  3.000
 4CJ  H13  C14  C15  119.46  3.000
 4CJ  H13  C14  C13  119.33  3.000
 4CJ  C15  C14  C13  121.20  3.000
 4CJ  F1   C16  C17  117.88  3.000
 4CJ  C17  C16  C15  123.26  3.000
 4CJ  F1   C16  C15  118.85  3.000
 4CJ  H14  C2   C3   119.91  3.000
 4CJ  H14  C2   C1   119.06  3.000
 4CJ  C3   C2   C1   121.02  3.000
 4CJ  C9   C3   C2   120.57  3.000
 4CJ  C2   C3   C4   117.51  3.000
 4CJ  C9   C3   C4   121.92  3.000
 4CJ  N2   C9   C3   119.03  3.000
 4CJ  C3   C9   C10  126.02  3.000
 4CJ  N2   C9   C10  114.94  3.000
 4CJ  C9   N2   C11  111.72  3.000
 4CJ  C11  S1   C10   88.83  3.000
 4CJ  H2   N3   C12  116.21  3.000
 4CJ  H2   N3   C11  113.15  3.000
 4CJ  C12  N3   C11  129.46  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
 4CJ  CONST_01  C10  C9   C3   C4      0.00   0.0  0
 4CJ  CONST_02  N2   C9   C3   C4    180.00   0.0  0
 4CJ  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 4CJ  CONST_04  C1   C6   C5   C4      0.00   0.0  0
 4CJ  CONST_05  C9   C3   C4   C5    180.00   0.0  0
 4CJ  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 4CJ  CONST_07  C2   C1   C6   C5      0.00   0.0  0
 4CJ  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 4CJ  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 4CJ  CONST_10  N2   C11  S1   C10     0.00   0.0  0
 4CJ  CONST_11  C11  N2   C9   C10     0.00   0.0  0
 4CJ  CONST_12  C2   C3   C9   C10   180.00   0.0  0
 4CJ  CONST_13  C16  C15  C14  C13     0.00   0.0  0
 4CJ  CONST_14  C16  C17  C12  C13     0.00   0.0  0
 4CJ  CONST_15  C12  C17  C16  C15     0.00   0.0  0
 4CJ  CONST_16  C12  C13  C14  C15     0.00   0.0  0
 4CJ  CONST_17  C14  C15  C16  C17     0.00   0.0  0
 4CJ  CONST_18  C14  C13  C12  C17     0.00   0.0  0
 4CJ  CONST_19  C9   C3   C2   C1    180.00   0.0  0
 4CJ  CONST_20  C9   C10  S1   C11     0.00   0.0  0
 4CJ  CONST_21  C3   C9   N2   C11   180.00   0.0  0
 4CJ  CONST_22  N2   C9   C3   C2      0.00   0.0  0
 4CJ  CONST_23  S1   C10  C9   C3    180.00   0.0  0
 4CJ  CONST_24  S1   C11  N2   C9      0.00   0.0  0
 4CJ  CONST_25  S1   C10  C9   N2      0.00   0.0  0
 4CJ  CONST_26  C2   C1   C6   N1    180.00   0.0  0
 4CJ  CONST_27  C4   C5   C6   N1    180.00   0.0  0
 4CJ  CONST_28  C16  C17  C12  N3    180.00   0.0  0
 4CJ  CONST_29  C14  C13  C12  N3    180.00   0.0  0
 4CJ  CONST_30  C10  S1   C11  N3    180.00   0.0  0
 4CJ  CONST_31  C9   N2   C11  N3    180.00   0.0  0
 4CJ  CONST_32  F1   C16  C17  C12   180.00   0.0  0
 4CJ  CONST_33  F1   C16  C15  C14   180.00   0.0  0
 4CJ  CONST_34  H14  C2   C3   C4    180.00   0.0  0
 4CJ  CONST_35  H12  C1   C6   C5    180.00   0.0  0
 4CJ  CONST_36  H14  C2   C1   C6    180.00   0.0  0
 4CJ  CONST_37  H3   C4   C5   C6    180.00   0.0  0
 4CJ  CONST_38  H10  C15  C14  C13   180.00   0.0  0
 4CJ  CONST_39  H11  C17  C12  C13   180.00   0.0  0
 4CJ  CONST_40  H11  C17  C16  C15   180.00   0.0  0
 4CJ  CONST_41  H9   C13  C14  C15   180.00   0.0  0
 4CJ  CONST_42  H10  C15  C16  C17   180.00   0.0  0
 4CJ  CONST_43  H9   C13  C12  C17   180.00   0.0  0
 4CJ  CONST_44  H4   C5   C6   C1    180.00   0.0  0
 4CJ  CONST_45  H8   C10  S1   C11   180.00   0.0  0
 4CJ  CONST_46  H13  C14  C13  C12   180.00   0.0  0
 4CJ  CONST_47  H13  C14  C15  C16   180.00   0.0  0
 4CJ  CONST_48  H3   C4   C3   C2    180.00   0.0  0
 4CJ  CONST_49  H8   C10  C9   C3      0.00   0.0  0
 4CJ  CONST_50  H12  C1   C2   C3    180.00   0.0  0
 4CJ  CONST_51  H4   C5   C4   C3    180.00   0.0  0
 4CJ  CONST_52  H14  C2   C3   C9      0.00   0.0  0
 4CJ  CONST_53  H3   C4   C3   C9      0.00   0.0  0
 4CJ  CONST_54  H8   C10  C9   N2    180.00   0.0  0
 4CJ  CONST_55  C7   N1   C6   C5      0.00   0.0  0
 4CJ  CONST_56  C1   C6   N1   C7    180.00   0.0  0
 4CJ  CONST_57  H1   N1   C6   C5    180.00   0.0  0
 4CJ  CONST_58  H1   N1   C6   C1      0.00   0.0  0
 4CJ  CONST_59  O1   C7   N1   C6      0.00   0.0  0
 4CJ  CONST_60  C8   C7   N1   C6    180.00   0.0  0
 4CJ  CONST_61  H1   N1   C7   C8      0.00   0.0  0
 4CJ  CONST_62  H1   N1   C7   O1    180.00   0.0  0
 4CJ  Var_01    C11  N3   C12  C13  -148.11  30.0  2
 4CJ  Var_02    C11  N3   C12  C17    33.70  30.0  2
 4CJ  Var_03    S1   C11  N3   C12     0.86  30.0  2
 4CJ  Var_04    N2   C11  N3   C12   178.19  30.0  2
 4CJ  Var_05    H2   N3   C12  C13    18.45  30.0  2
 4CJ  Var_06    H2   N3   C12  C17  -159.74  30.0  2
 4CJ  Var_07    H2   N3   C11  N2     11.30  30.0  1
 4CJ  Var_08    H2   N3   C11  S1   -166.03  30.0  1
 4CJ  Var_09    H5   C8   C7   N1    136.63  30.0  3
 4CJ  Var_10    H6   C8   C7   N1   -106.18  30.0  3
 4CJ  Var_11    H7   C8   C7   N1     14.56  30.0  3
 4CJ  Var_12    H5   C8   C7   O1    -44.53  30.0  3
 4CJ  Var_13    H6   C8   C7   O1     72.66  30.0  3
 4CJ  Var_14    H7   C8   C7   O1   -166.60  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
 4CJ  plan-1  C10  0.020
 4CJ  plan-1  C11  0.020
 4CJ  plan-1  C3   0.020
 4CJ  plan-1  C9   0.020
 4CJ  plan-1  N2   0.020
 4CJ  plan-1  S1   0.020
 4CJ  plan-1  H8   0.020
 4CJ  plan-1  N3   0.020
 4CJ  plan-2  C13  0.020
 4CJ  plan-2  C15  0.020
 4CJ  plan-2  C17  0.020
 4CJ  plan-2  C12  0.020
 4CJ  plan-2  C14  0.020
 4CJ  plan-2  C16  0.020
 4CJ  plan-2  F1   0.020
 4CJ  plan-2  H10  0.020
 4CJ  plan-2  H11  0.020
 4CJ  plan-2  H13  0.020
 4CJ  plan-2  N3   0.020
 4CJ  plan-2  H9   0.020
 4CJ  plan-3  N1   0.020
 4CJ  plan-3  C4   0.020
 4CJ  plan-3  C5   0.020
 4CJ  plan-3  C6   0.020
 4CJ  plan-3  C1   0.020
 4CJ  plan-3  C2   0.020
 4CJ  plan-3  C3   0.020
 4CJ  plan-3  C9   0.020
 4CJ  plan-3  H3   0.020
 4CJ  plan-3  H4   0.020
 4CJ  plan-3  H12  0.020
 4CJ  plan-3  H14  0.020
 4CJ  plan-4  N1   0.020
 4CJ  plan-4  C6   0.020
 4CJ  plan-4  C7   0.020
 4CJ  plan-4  C8   0.020
 4CJ  plan-4  O1   0.020
 4CJ  plan-4  H1   0.020

