# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 08:31:31 2022
#   Inital geometry file: a 99 line input string
#   Ligand name: N-{4-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1)c2csc(Nc3ccccc3F)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
 4B6  4B6  "N-{4-[2-(2-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_4B6
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
 4B6  N1   N  NH1   0  -0.736  21.4464  38.6125  11.9031
 4B6  C4   C  CR16  0  -0.316  22.2814  39.5883   8.4141
 4B6  C5   C  CR16  0  -0.295  22.3808  39.5058   9.7932
 4B6  C6   C  CR6   0   0.360  21.4482  38.7567  10.5147
 4B6  C7   C  C     0   0.512  22.3217  39.0934  12.8259
 4B6  C8   C  CH3   0  -0.781  21.9744  38.7487  14.2526
 4B6  C10  C  CR15  0  -0.601  21.7745  39.9708   5.4632
 4B6  C13  C  CR16  0  -0.252  19.1876  38.9016   1.3741
 4B6  C15  C  CR16  0  -0.234  20.1166  38.2219  -0.7344
 4B6  C17  C  CR6   0   0.542  20.6093  36.9871   1.2421
 4B6  C1   C  CR16  0  -0.330  20.4348  38.1005   9.8110
 4B6  C11  C  CR5   0   0.291  20.3752  38.3744   4.3022
 4B6  C12  C  CR6   0   0.059  19.8234  37.8396   2.0091
 4B6  C14  C  CR16  0  -0.266  19.3391  39.0990   0.0101
 4B6  C16  C  CR16  0  -0.415  20.7553  37.1532  -0.1202
 4B6  C2   C  CR16  0  -0.285  20.3492  38.1904   8.4356
 4B6  C3   C  CR6   0   0.042  21.2685  38.9446   7.7053
 4B6  C9   C  CR5   0   0.376  21.1596  39.0453   6.2465
 4B6  N2   N  N     0  -0.462  20.3626  38.1497   5.5755
 4B6  O1   O  O     0  -0.465  23.3064  39.7549  12.5497
 4B6  S1   S  S2    0   0.186  21.3664  39.7168   3.8045
 4B6  H1   H  HNH1  0   0.416  20.6782  38.0684  12.2651
 4B6  H2   H  HNH1  0   0.410  19.3401  36.7480   3.7246
 4B6  H3   H  HCR6  0   0.250  23.0316  40.1644   7.8868
 4B6  H4   H  HCR6  0   0.281  23.1866  40.0173  10.2923
 4B6  H5   H  HCH3  0   0.270  22.8217  38.2463  14.7183
 4B6  H6   H  HCH3  0   0.271  21.7996  39.6705  14.8079
 4B6  H7   H  HCH3  0   0.254  21.0961  38.1149  14.3571
 4B6  H8   H  HCR5  0   0.294  22.4158  40.7886   5.7497
 4B6  H9   H  HCR6  0   0.283  18.5680  39.5665   1.9624
 4B6  H10  H  HCR6  0   0.273  20.2281  38.3652  -1.8008
 4B6  H11  H  HCR6  0   0.269  19.7013  37.5107  10.3490
 4B6  H12  H  HCR6  0   0.267  18.8414  39.9293  -0.4720
 4B6  H13  H  HCR6  0   0.286  21.3665  36.4641  -0.6882
 4B6  H14  H  HCR6  0   0.253  19.5508  37.6710   7.9233
 4B6  N3   N  NH1   0  -0.711  19.6861  37.6380   3.3950
 4B6  F1   F  F     0  -0.298  21.2352  35.9744   1.8527

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
 4B6  C15  C16  aromatic  1.388  0.020  1.388
 4B6  C15  C14  aromatic  1.389  0.020  1.389
 4B6  C16  C17  aromatic  1.380  0.020  1.380
 4B6  C14  C13  aromatic  1.387  0.020  1.387
 4B6  C17  F1   single    1.338  0.020  1.338
 4B6  C17  C12  aromatic  1.390  0.020  1.390
 4B6  C13  C12  aromatic  1.391  0.020  1.391
 4B6  C12  N3   single    1.407  0.020  1.407
 4B6  N3   C11  single    1.356  0.020  1.356
 4B6  S1   C11  aromatic  1.741  0.020  1.741
 4B6  S1   C10  aromatic  1.727  0.020  1.727
 4B6  C11  N2   aromatic  1.293  0.020  1.293
 4B6  C10  C9   aromatic  1.359  0.020  1.359
 4B6  N2   C9   aromatic  1.374  0.020  1.374
 4B6  C9   C3   single    1.466  0.020  1.466
 4B6  C3   C2   aromatic  1.395  0.020  1.395
 4B6  C3   C4   aromatic  1.394  0.020  1.394
 4B6  C2   C1   aromatic  1.381  0.020  1.381
 4B6  C4   C5   aromatic  1.385  0.020  1.385
 4B6  C1   C6   aromatic  1.397  0.020  1.397
 4B6  C5   C6   aromatic  1.397  0.020  1.397
 4B6  C6   N1   single    1.396  0.020  1.396
 4B6  N1   C7   single    1.360  0.020  1.360
 4B6  O1   C7   double    1.218  0.020  1.218
 4B6  C7   C8   single    1.508  0.020  1.508
 4B6  N1   H1   single    0.860  0.020  1.020
 4B6  N3   H2   single    0.890  0.020  1.040
 4B6  C4   H3   single    0.930  0.020  1.080
 4B6  C5   H4   single    0.930  0.020  1.080
 4B6  C8   H5   single    0.970  0.020  1.090
 4B6  C8   H6   single    0.970  0.020  1.090
 4B6  C8   H7   single    0.970  0.020  1.090
 4B6  C10  H8   single    0.930  0.020  1.080
 4B6  C13  H9   single    0.930  0.020  1.080
 4B6  C15  H10  single    0.930  0.020  1.080
 4B6  C1   H11  single    0.930  0.020  1.080
 4B6  C14  H12  single    0.930  0.020  1.080
 4B6  C16  H13  single    0.930  0.020  1.080
 4B6  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
 4B6  H1   N1   C7   115.95  3.000
 4B6  H1   N1   C6   114.43  3.000
 4B6  C7   N1   C6   129.62  3.000
 4B6  H3   C4   C3   120.09  3.000
 4B6  H3   C4   C5   117.83  3.000
 4B6  C3   C4   C5   122.07  3.000
 4B6  H4   C5   C6   120.98  3.000
 4B6  H4   C5   C4   119.13  3.000
 4B6  C6   C5   C4   119.89  3.000
 4B6  C1   C6   C5   118.41  3.000
 4B6  C5   C6   N1   124.75  3.000
 4B6  C1   C6   N1   116.84  3.000
 4B6  O1   C7   C8   121.65  3.000
 4B6  C8   C7   N1   114.39  3.000
 4B6  O1   C7   N1   123.96  3.000
 4B6  H7   C8   H6   108.31  3.000
 4B6  H7   C8   H5   108.55  3.000
 4B6  H6   C8   H5   107.27  3.000
 4B6  H7   C8   C7   114.19  3.000
 4B6  H6   C8   C7   108.99  3.000
 4B6  H5   C8   C7   109.30  3.000
 4B6  H8   C10  S1   120.49  3.000
 4B6  H8   C10  C9   129.23  3.000
 4B6  S1   C10  C9   110.27  3.000
 4B6  H9   C13  C14  120.64  3.000
 4B6  H9   C13  C12  118.84  3.000
 4B6  C14  C13  C12  120.52  3.000
 4B6  H10  C15  C16  119.39  3.000
 4B6  H10  C15  C14  120.18  3.000
 4B6  C16  C15  C14  120.44  3.000
 4B6  F1   C17  C16  119.48  3.000
 4B6  F1   C17  C12  118.48  3.000
 4B6  C16  C17  C12  122.04  3.000
 4B6  H11  C1   C2   119.19  3.000
 4B6  H11  C1   C6   119.75  3.000
 4B6  C2   C1   C6   121.06  3.000
 4B6  S1   C11  N2   114.89  3.000
 4B6  N2   C11  N3   124.01  3.000
 4B6  S1   C11  N3   121.10  3.000
 4B6  C17  C12  C13  118.34  3.000
 4B6  C13  C12  N3   120.95  3.000
 4B6  C17  C12  N3   120.71  3.000
 4B6  H12  C14  C15  120.24  3.000
 4B6  H12  C14  C13  119.85  3.000
 4B6  C15  C14  C13  119.91  3.000
 4B6  H13  C16  C17  120.08  3.000
 4B6  H13  C16  C15  121.19  3.000
 4B6  C17  C16  C15  118.73  3.000
 4B6  H14  C2   C3   119.86  3.000
 4B6  H14  C2   C1   119.10  3.000
 4B6  C3   C2   C1   121.04  3.000
 4B6  C9   C3   C2   120.59  3.000
 4B6  C2   C3   C4   117.53  3.000
 4B6  C9   C3   C4   121.88  3.000
 4B6  N2   C9   C3   118.96  3.000
 4B6  C3   C9   C10  125.90  3.000
 4B6  N2   C9   C10  115.14  3.000
 4B6  C9   N2   C11  111.22  3.000
 4B6  C11  S1   C10   88.47  3.000
 4B6  H2   N3   C12  118.75  3.000
 4B6  H2   N3   C11  115.73  3.000
 4B6  C12  N3   C11  122.10  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
 4B6  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 4B6  CONST_04  C1   C6   C5   C4      0.00   0.0  0
 4B6  CONST_05  C9   C3   C4   C5    180.00   0.0  0
 4B6  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 4B6  CONST_07  C2   C1   C6   C5      0.00   0.0  0
 4B6  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 4B6  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 4B6  CONST_10  N2   C11  S1   C10     0.00   0.0  0
 4B6  CONST_11  C11  N2   C9   C10     0.00   0.0  0
 4B6  CONST_13  C16  C15  C14  C13     0.00   0.0  0
 4B6  CONST_14  C16  C17  C12  C13     0.00   0.0  0
 4B6  CONST_15  C12  C17  C16  C15     0.00   0.0  0
 4B6  CONST_16  C12  C13  C14  C15     0.00   0.0  0
 4B6  CONST_17  C14  C15  C16  C17     0.00   0.0  0
 4B6  CONST_18  C14  C13  C12  C17     0.00   0.0  0
 4B6  CONST_19  C9   C3   C2   C1    180.00   0.0  0
 4B6  CONST_20  C9   C10  S1   C11     0.00   0.0  0
 4B6  CONST_21  C3   C9   N2   C11   180.00   0.0  0
 4B6  CONST_23  S1   C10  C9   C3    180.00   0.0  0
 4B6  CONST_24  S1   C11  N2   C9      0.00   0.0  0
 4B6  CONST_25  S1   C10  C9   N2      0.00   0.0  0
 4B6  CONST_26  C2   C1   C6   N1    180.00   0.0  0
 4B6  CONST_27  C4   C5   C6   N1    180.00   0.0  0
 4B6  CONST_28  C16  C17  C12  N3    180.00   0.0  0
 4B6  CONST_29  C14  C13  C12  N3    180.00   0.0  0
 4B6  CONST_30  C10  S1   C11  N3    180.00   0.0  0
 4B6  CONST_31  C9   N2   C11  N3    180.00   0.0  0
 4B6  CONST_32  F1   C17  C12  C13   180.00   0.0  0
 4B6  CONST_33  F1   C17  C16  C15   180.00   0.0  0
 4B6  CONST_34  H14  C2   C3   C4    180.00   0.0  0
 4B6  CONST_35  H11  C1   C6   C5    180.00   0.0  0
 4B6  CONST_36  H14  C2   C1   C6    180.00   0.0  0
 4B6  CONST_37  H3   C4   C5   C6    180.00   0.0  0
 4B6  CONST_38  H10  C15  C14  C13   180.00   0.0  0
 4B6  CONST_39  H9   C13  C14  C15   180.00   0.0  0
 4B6  CONST_40  H10  C15  C16  C17   180.00   0.0  0
 4B6  CONST_41  H9   C13  C12  C17   180.00   0.0  0
 4B6  CONST_42  H4   C5   C6   C1    180.00   0.0  0
 4B6  CONST_43  H8   C10  S1   C11   180.00   0.0  0
 4B6  CONST_44  H13  C16  C17  C12   180.00   0.0  0
 4B6  CONST_45  H12  C14  C13  C12   180.00   0.0  0
 4B6  CONST_46  H13  C16  C15  C14   180.00   0.0  0
 4B6  CONST_47  H12  C14  C15  C16   180.00   0.0  0
 4B6  CONST_48  H3   C4   C3   C2    180.00   0.0  0
 4B6  CONST_49  H8   C10  C9   C3      0.00   0.0  0
 4B6  CONST_50  H11  C1   C2   C3    180.00   0.0  0
 4B6  CONST_51  H4   C5   C4   C3    180.00   0.0  0
 4B6  CONST_52  H14  C2   C3   C9      0.00   0.0  0
 4B6  CONST_53  H3   C4   C3   C9      0.00   0.0  0
 4B6  CONST_54  H8   C10  C9   N2    180.00   0.0  0
 4B6  CONST_55  C7   N1   C6   C5      0.00   0.0  0
 4B6  CONST_56  C1   C6   N1   C7    180.00   0.0  0
 4B6  CONST_57  H1   N1   C6   C5    180.00   0.0  0
 4B6  CONST_58  H1   N1   C6   C1      0.00   0.0  0
 4B6  CONST_59  O1   C7   N1   C6      0.00   0.0  0
 4B6  CONST_60  C8   C7   N1   C6    180.00   0.0  0
 4B6  CONST_61  H1   N1   C7   C8      0.00   0.0  0
 4B6  CONST_62  H1   N1   C7   O1    180.00   0.0  0
 4B6  Var_01    C11  N3   C12  C13   -78.06  30.0  2
 4B6  Var_02    C11  N3   C12  C17   101.35  30.0  2
 4B6  Var_03    S1   C11  N3   C12     5.65  30.0  2
 4B6  Var_04    N2   C11  N3   C12  -174.06  30.0  2
 4B6  Var_05    H2   N3   C12  C13   123.74  30.0  2
 4B6  Var_06    H2   N3   C12  C17   -56.85  30.0  2
 4B6  Var_07    H2   N3   C11  N2    -15.25  30.0  1
 4B6  Var_08    H2   N3   C11  S1    164.46  30.0  1
 4B6  Var_09    H5   C8   C7   N1    124.84  30.0  3
 4B6  Var_10    H6   C8   C7   N1   -118.21  30.0  3
 4B6  Var_11    H7   C8   C7   N1      3.05  30.0  3
 4B6  Var_12    H5   C8   C7   O1    -55.52  30.0  3
 4B6  Var_13    H6   C8   C7   O1     61.43  30.0  3
 4B6  Var_14    H7   C8   C7   O1   -177.31  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
 4B6  plan-1  C10  0.020
 4B6  plan-1  C11  0.020
 4B6  plan-1  C3   0.020
 4B6  plan-1  C9   0.020
 4B6  plan-1  N2   0.020
 4B6  plan-1  S1   0.020
 4B6  plan-1  H8   0.020
 4B6  plan-1  N3   0.020
 4B6  plan-2  C13  0.020
 4B6  plan-2  C15  0.020
 4B6  plan-2  C17  0.020
 4B6  plan-2  C12  0.020
 4B6  plan-2  C14  0.020
 4B6  plan-2  C16  0.020
 4B6  plan-2  H9   0.020
 4B6  plan-2  H10  0.020
 4B6  plan-2  H12  0.020
 4B6  plan-2  H13  0.020
 4B6  plan-2  N3   0.020
 4B6  plan-2  F1   0.020
 4B6  plan-3  N1   0.020
 4B6  plan-3  C4   0.020
 4B6  plan-3  C5   0.020
 4B6  plan-3  C6   0.020
 4B6  plan-3  C1   0.020
 4B6  plan-3  C2   0.020
 4B6  plan-3  C3   0.020
 4B6  plan-3  C9   0.020
 4B6  plan-3  H3   0.020
 4B6  plan-3  H4   0.020
 4B6  plan-3  H11  0.020
 4B6  plan-3  H14  0.020
 4B6  plan-4  N1   0.020
 4B6  plan-4  C6   0.020
 4B6  plan-4  C7   0.020
 4B6  plan-4  C8   0.020
 4B6  plan-4  O1   0.020
 4B6  plan-4  H1   0.020

