# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 20:25:02 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1C(=O)Nc2scc(n2)c3ccncc3
#
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
 4KH  4KH  2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide  ligand  31  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4KH
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
 4KH  C20  C  CR16  0  -0.365  -3.9572   1.5248   0.3215
 4KH  C19  C  CR16  0  -0.058  -5.2242   2.0646   0.4756
 4KH  C17  C  CR16  0  -0.060  -6.2220   0.0643   0.1066
 4KH  C7   C  C     0   0.561   2.0945  -0.4803  -0.2250
 4KH  C4   C  CR6   0   0.555   4.4600  -0.1606   0.5160
 4KH  C2   C  CR16  0  -0.229   5.6749   1.8361   0.0522
 4KH  C1   C  CR16  0  -0.255   4.5602   2.3654  -0.5842
 4KH  C3   C  CR16  0  -0.402   5.6285   0.5675   0.6114
 4KH  C10  C  CR5   0   0.301  -0.3171  -0.3644  -0.1537
 4KH  C12  C  CR5   0   0.386  -2.5088  -0.4449  -0.1333
 4KH  C15  C  CR6   0   0.144  -3.8295   0.1661   0.0406
 4KH  C16  C  CR16  0  -0.399  -5.0064  -0.5739  -0.0651
 4KH  C5   C  CR6   0  -0.263   3.3236   0.3434  -0.1061
 4KH  C6   C  CR16  0  -0.255   3.3929   1.6237  -0.6561
 4KH  O8   O  O     0  -0.435   2.0992  -1.6682  -0.4835
 4KH  N11  N  N     0  -0.448  -1.3900   0.3265   0.0375
 4KH  C13  C  CR15  0  -0.585  -2.2596  -1.7417  -0.4620
 4KH  S14  S  S2    0   0.268  -0.5704  -2.0284  -0.5590
 4KH  N18  N  N     0  -0.409  -6.3453   1.3610   0.3726
 4KH  H1   H  HCR6  0   0.268  -3.0861   2.1570   0.4180
 4KH  H2   H  HCR6  0   0.265  -5.3337   3.1215   0.6923
 4KH  H3   H  HCR6  0   0.267  -7.1417  -0.5044   0.0250
 4KH  H4   H  HNH1  0   0.436   0.9433   1.1668   0.2541
 4KH  H5   H  HCR6  0   0.281   6.5888   2.4113   0.1148
 4KH  H6   H  HCR6  0   0.275   4.6008   3.3503  -1.0278
 4KH  H7   H  HCR6  0   0.291   6.4868   0.1465   1.1177
 4KH  H8   H  HCR6  0   0.265  -4.9937  -1.6352  -0.2733
 4KH  H9   H  HCR6  0   0.285   2.5347   2.0364  -1.1713
 4KH  H10  H  HCR5  0   0.309  -2.9609  -2.5390  -0.6515
 4KH  N9   N  NH1   0  -0.701   0.9295   0.1982  -0.0345
 4KH  F21  F  F     0  -0.293   4.4203  -1.3752   1.0703

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
 4KH  C19  N18  aromatic  1.328  0.020  1.328
 4KH  C19  C20  aromatic  1.386  0.020  1.386
 4KH  N18  C17  aromatic  1.329  0.020  1.329
 4KH  C20  C15  aromatic  1.393  0.020  1.393
 4KH  C17  C16  aromatic  1.384  0.020  1.384
 4KH  C15  C16  aromatic  1.394  0.020  1.394
 4KH  C15  C12  single    1.466  0.020  1.466
 4KH  C13  C12  aromatic  1.361  0.020  1.361
 4KH  C13  S14  aromatic  1.716  0.020  1.716
 4KH  C12  N11  aromatic  1.370  0.020  1.370
 4KH  N11  C10  aromatic  1.290  0.020  1.290
 4KH  S14  C10  aromatic  1.731  0.020  1.731
 4KH  C10  N9   single    1.373  0.020  1.373
 4KH  N9   C7   single    1.362  0.020  1.362
 4KH  O8   C7   double    1.216  0.020  1.216
 4KH  C7   C5   single    1.484  0.020  1.484
 4KH  F21  C4   single    1.336  0.020  1.336
 4KH  C5   C4   aromatic  1.390  0.020  1.390
 4KH  C5   C6   aromatic  1.395  0.020  1.395
 4KH  C4   C3   aromatic  1.380  0.020  1.380
 4KH  C6   C1   aromatic  1.385  0.020  1.385
 4KH  C3   C2   aromatic  1.387  0.020  1.387
 4KH  C1   C2   aromatic  1.388  0.020  1.388
 4KH  C20  H1   single    0.930  0.020  1.080
 4KH  C19  H2   single    0.930  0.020  1.080
 4KH  C17  H3   single    0.930  0.020  1.080
 4KH  N9   H4   single    0.860  0.020  1.020
 4KH  C2   H5   single    0.930  0.020  1.080
 4KH  C1   H6   single    0.930  0.020  1.080
 4KH  C3   H7   single    0.930  0.020  1.080
 4KH  C16  H8   single    0.930  0.020  1.080
 4KH  C6   H9   single    0.930  0.020  1.080
 4KH  C13  H10  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
 4KH  H1   C20  C15  120.98  3.000
 4KH  H1   C20  C19  119.94  3.000
 4KH  C15  C20  C19  119.08  3.000
 4KH  H2   C19  N18  116.54  3.000
 4KH  H2   C19  C20  119.61  3.000
 4KH  N18  C19  C20  123.85  3.000
 4KH  H3   C17  N18  116.61  3.000
 4KH  H3   C17  C16  119.60  3.000
 4KH  N18  C17  C16  123.79  3.000
 4KH  O8   C7   C5   123.79  3.000
 4KH  C5   C7   N9   114.88  3.000
 4KH  O8   C7   N9   121.33  3.000
 4KH  F21  C4   C5   119.41  3.000
 4KH  C5   C4   C3   122.13  3.000
 4KH  F21  C4   C3   118.44  3.000
 4KH  H5   C2   C3   119.42  3.000
 4KH  H5   C2   C1   120.15  3.000
 4KH  C3   C2   C1   120.43  3.000
 4KH  H6   C1   C6   119.89  3.000
 4KH  H6   C1   C2   120.35  3.000
 4KH  C6   C1   C2   119.76  3.000
 4KH  H7   C3   C2   121.20  3.000
 4KH  H7   C3   C4   119.93  3.000
 4KH  C2   C3   C4   118.88  3.000
 4KH  S14  C10  N11  115.32  3.000
 4KH  S14  C10  N9   123.17  3.000
 4KH  N11  C10  N9   121.51  3.000
 4KH  C13  C12  N11  114.66  3.000
 4KH  N11  C12  C15  119.11  3.000
 4KH  C13  C12  C15  126.23  3.000
 4KH  C16  C15  C12  122.03  3.000
 4KH  C12  C15  C20  120.87  3.000
 4KH  C16  C15  C20  117.10  3.000
 4KH  H8   C16  C15  121.70  3.000
 4KH  H8   C16  C17  119.13  3.000
 4KH  C15  C16  C17  119.17  3.000
 4KH  C6   C5   C4   117.94  3.000
 4KH  C6   C5   C7   121.25  3.000
 4KH  C4   C5   C7   120.77  3.000
 4KH  H9   C6   C5   119.87  3.000
 4KH  H9   C6   C1   119.25  3.000
 4KH  C5   C6   C1   120.85  3.000
 4KH  C12  N11  C10  111.04  3.000
 4KH  H10  C13  S14  120.43  3.000
 4KH  H10  C13  C12  128.89  3.000
 4KH  S14  C13  C12  110.68  3.000
 4KH  C13  S14  C10   88.29  3.000
 4KH  C17  N18  C19  117.01  3.000
 4KH  H4   N9   C10  115.46  3.000
 4KH  H4   N9   C7   120.39  3.000
 4KH  C10  N9   C7   124.09  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
 4KH  CONST_01  C17  N18  C19  C20    0.00   0.0  0
 4KH  CONST_02  C17  C16  C15  C20    0.00   0.0  0
 4KH  CONST_03  C13  C12  C15  C20  180.00   0.0  0
 4KH  CONST_04  N11  C12  C15  C20    0.00   0.0  0
 4KH  CONST_05  C16  C17  N18  C19    0.00   0.0  0
 4KH  CONST_06  C16  C15  C20  C19    0.00   0.0  0
 4KH  CONST_07  C12  C15  C20  C19  180.00   0.0  0
 4KH  CONST_08  C12  C15  C16  C17  180.00   0.0  0
 4KH  CONST_09  C1   C6   C5   C4     0.00   0.0  0
 4KH  CONST_10  C1   C2   C3   C4     0.00   0.0  0
 4KH  CONST_11  C5   C4   C3   C2     0.00   0.0  0
 4KH  CONST_12  C5   C6   C1   C2     0.00   0.0  0
 4KH  CONST_13  C6   C5   C4   C3     0.00   0.0  0
 4KH  CONST_14  C6   C1   C2   C3     0.00   0.0  0
 4KH  CONST_15  C15  C12  N11  C10  180.00   0.0  0
 4KH  CONST_16  C13  C12  N11  C10    0.00   0.0  0
 4KH  CONST_17  C12  C13  S14  C10    0.00   0.0  0
 4KH  CONST_18  S14  C10  N11  C12    0.00   0.0  0
 4KH  CONST_19  N18  C19  C20  C15    0.00   0.0  0
 4KH  CONST_20  N18  C17  C16  C15    0.00   0.0  0
 4KH  CONST_21  S14  C13  C12  C15  180.00   0.0  0
 4KH  CONST_22  C13  C12  C15  C16    0.00   0.0  0
 4KH  CONST_23  N11  C12  C15  C16  180.00   0.0  0
 4KH  CONST_24  S14  C13  C12  N11    0.00   0.0  0
 4KH  CONST_25  C13  S14  C10  N11    0.00   0.0  0
 4KH  CONST_26  C3   C4   C5   C7   180.00   0.0  0
 4KH  CONST_27  C1   C6   C5   C7   180.00   0.0  0
 4KH  CONST_28  C12  N11  C10  N9   180.00   0.0  0
 4KH  CONST_29  C13  S14  C10  N9   180.00   0.0  0
 4KH  CONST_30  F21  C4   C3   C2   180.00   0.0  0
 4KH  CONST_31  F21  C4   C5   C6   180.00   0.0  0
 4KH  CONST_32  H8   C16  C15  C20  180.00   0.0  0
 4KH  CONST_33  H3   C17  N18  C19  180.00   0.0  0
 4KH  CONST_34  H2   C19  N18  C17  180.00   0.0  0
 4KH  CONST_35  H9   C6   C5   C4   180.00   0.0  0
 4KH  CONST_36  H5   C2   C3   C4   180.00   0.0  0
 4KH  CONST_37  H7   C3   C2   C1   180.00   0.0  0
 4KH  CONST_38  H6   C1   C2   C3   180.00   0.0  0
 4KH  CONST_39  H10  C13  S14  C10  180.00   0.0  0
 4KH  CONST_40  H1   C20  C15  C12    0.00   0.0  0
 4KH  CONST_41  C5   C7   N9   C10  180.00   0.0  0
 4KH  CONST_42  N11  C10  N9   C7   180.00   0.0  0
 4KH  CONST_43  S14  C10  N9   C7     0.00   0.0  0
 4KH  CONST_44  H4   N9   C10  N11    0.00   0.0  0
 4KH  CONST_45  O8   C7   N9   C10    0.00   0.0  0
 4KH  Var_01    N9   C7   C5   C4   140.60  30.0  2

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
 4KH  plan-1  C10  0.020
 4KH  plan-1  C12  0.020
 4KH  plan-1  C15  0.020
 4KH  plan-1  N11  0.020
 4KH  plan-1  C13  0.020
 4KH  plan-1  S14  0.020
 4KH  plan-1  H10  0.020
 4KH  plan-1  N9   0.020
 4KH  plan-2  C20  0.020
 4KH  plan-2  C19  0.020
 4KH  plan-2  C17  0.020
 4KH  plan-2  C12  0.020
 4KH  plan-2  C15  0.020
 4KH  plan-2  C16  0.020
 4KH  plan-2  N18  0.020
 4KH  plan-2  H1   0.020
 4KH  plan-2  H2   0.020
 4KH  plan-2  H3   0.020
 4KH  plan-2  H8   0.020
 4KH  plan-3  C7   0.020
 4KH  plan-3  C4   0.020
 4KH  plan-3  C2   0.020
 4KH  plan-3  C1   0.020
 4KH  plan-3  C3   0.020
 4KH  plan-3  C5   0.020
 4KH  plan-3  C6   0.020
 4KH  plan-3  H5   0.020
 4KH  plan-3  H6   0.020
 4KH  plan-3  H7   0.020
 4KH  plan-3  H9   0.020
 4KH  plan-3  F21  0.020
 4KH  plan-4  C7   0.020
 4KH  plan-4  C10  0.020
 4KH  plan-4  C5   0.020
 4KH  plan-4  O8   0.020
 4KH  plan-4  H4   0.020
 4KH  plan-4  N9   0.020

