# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 03:41:11 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: [4-fluoranyl-2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1F)c2cccc(n2)C(=O)c3ccc(F)c(O)c3O
#
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
 6QU  6QU  '[4-fluoranyl-2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone'  ligand  36  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6QU
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
 6QU  C1   C  CR16  0  -0.373   4.6192   2.0129   0.5860
 6QU  C2   C  CR16  0  -0.247   3.3793   1.9459   1.2091
 6QU  C3   C  CR16  0  -0.297   2.5178   0.8956   0.9543
 6QU  C4   C  CR6   0  -0.145   2.8877  -0.1257   0.0749
 6QU  C5   C  CR6   0   0.233   1.9610  -1.2508  -0.1773
 6QU  C6   C  CR16  0  -0.310   2.3959  -2.5723  -0.2872
 6QU  C7   C  CR16  0  -0.150   1.4593  -3.5688  -0.4987
 6QU  C8   C  CR16  0  -0.295   0.1204  -3.2301  -0.6052
 6QU  C17  C  CR6   0   0.458   4.1215  -0.0303  -0.5460
 6QU  C    C  CR6   0   0.224   5.0027   1.0225  -0.3077
 6QU  O    O  OH1   0  -0.622   6.1710   1.0111  -0.9705
 6QU  N    N  N     0  -0.426   0.6717  -0.9348  -0.2376
 6QU  C9   C  CR6   0   0.132  -0.2198  -1.8926  -0.4474
 6QU  C10  C  C     0   0.402  -1.6508  -1.4824  -0.5947
 6QU  O1   O  O     0  -0.444  -2.3007  -2.0201  -1.4881
 6QU  C11  C  CR6   0  -0.162  -2.2537  -0.4839   0.2870
 6QU  C16  C  CR6   0   0.289  -3.5490  -0.0204  -0.0200
 6QU  O3   O  OH1   0  -0.629  -4.2532  -0.4315  -1.0734
 6QU  C15  C  CR6   0   0.143  -4.1749   0.9311   0.7958
 6QU  O2   O  OH1   0  -0.621  -5.4028   1.4116   0.5349
 6QU  C14  C  CR6   0   0.486  -3.4965   1.3735   1.9147
 6QU  F    F  F     0  -0.302  -4.1019   2.2734   2.6935
 6QU  C13  C  CR16  0  -0.429  -2.2345   0.9129   2.2606
 6QU  C12  C  CR16  0  -0.286  -1.6210  -0.0106   1.4467
 6QU  H1   H  HCR6  0   0.286   5.2909   2.8379   0.7924
 6QU  H2   H  HCR6  0   0.268   3.0911   2.7252   1.9015
 6QU  H3   H  HCR6  0   0.261   1.5551   0.8487   1.4437
 6QU  H4   H  HCR6  0   0.279   3.4404  -2.8259  -0.1817
 6QU  H5   H  HCR6  0   0.284   1.7708  -4.6014  -0.5794
 6QU  H6   H  HCR6  0   0.284  -0.6351  -3.9825  -0.7828
 6QU  H7   H  HOH1  0   0.481   6.6971   1.7816  -0.7286
 6QU  H8   H  HOH1  0   0.490  -3.7431  -1.1519  -1.5101
 6QU  H9   H  HOH1  0   0.480  -5.7758   0.9706  -0.2383
 6QU  H10  H  HCR6  0   0.289  -1.7548   1.2794   3.1577
 6QU  H11  H  HCR6  0   0.274  -0.6453  -0.3793   1.7188
 6QU  F1   F  F     0  -0.304   4.5032  -0.9598  -1.4359

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
 6QU  F1   C17  single    1.342  0.020  1.342
 6QU  O    C    single    1.343  0.020  1.343
 6QU  O1   C10  double    1.229  0.020  1.229
 6QU  O3   C16  single    1.332  0.020  1.332
 6QU  C17  C    aromatic  1.394  0.020  1.394
 6QU  C17  C4   aromatic  1.384  0.020  1.384
 6QU  C    C1   aromatic  1.388  0.020  1.388
 6QU  C8   C7   aromatic  1.385  0.020  1.385
 6QU  C8   C9   aromatic  1.389  0.020  1.389
 6QU  C7   C6   aromatic  1.384  0.020  1.384
 6QU  C10  C9   single    1.496  0.020  1.496
 6QU  C10  C11  single    1.462  0.020  1.462
 6QU  C9   N    aromatic  1.325  0.020  1.325
 6QU  C6   C5   aromatic  1.396  0.020  1.396
 6QU  N    C5   aromatic  1.329  0.020  1.329
 6QU  C5   C4   single    1.479  0.020  1.479
 6QU  C4   C3   aromatic  1.398  0.020  1.398
 6QU  C16  C11  aromatic  1.410  0.020  1.410
 6QU  C16  C15  aromatic  1.401  0.020  1.401
 6QU  C1   C2   aromatic  1.389  0.020  1.389
 6QU  C11  C12  aromatic  1.403  0.020  1.403
 6QU  O2   C15  single    1.344  0.020  1.344
 6QU  C15  C14  aromatic  1.381  0.020  1.381
 6QU  C3   C2   aromatic  1.382  0.020  1.382
 6QU  C12  C13  aromatic  1.375  0.020  1.375
 6QU  C14  C13  aromatic  1.387  0.020  1.387
 6QU  C14  F    single    1.335  0.020  1.335
 6QU  C1   H1   single    0.930  0.020  1.080
 6QU  C2   H2   single    0.930  0.020  1.080
 6QU  C3   H3   single    0.930  0.020  1.080
 6QU  C6   H4   single    0.930  0.020  1.080
 6QU  C7   H5   single    0.930  0.020  1.080
 6QU  C8   H6   single    0.930  0.020  1.080
 6QU  O    H7   single    0.850  0.020  0.980
 6QU  O3   H8   single    0.850  0.020  0.980
 6QU  O2   H9   single    0.850  0.020  0.980
 6QU  C13  H10  single    0.930  0.020  1.080
 6QU  C12  H11  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
 6QU  H1   C1   C    119.65  3.000
 6QU  H1   C1   C2   120.29  3.000
 6QU  C    C1   C2   120.06  3.000
 6QU  H2   C2   C3   119.97  3.000
 6QU  H2   C2   C1   119.35  3.000
 6QU  C3   C2   C1   120.68  3.000
 6QU  H3   C3   C4   119.27  3.000
 6QU  H3   C3   C2   120.30  3.000
 6QU  C4   C3   C2   120.42  3.000
 6QU  C17  C4   C5   122.29  3.000
 6QU  C5   C4   C3   119.82  3.000
 6QU  C17  C4   C3   117.89  3.000
 6QU  N    C5   C6   121.60  3.000
 6QU  N    C5   C4   115.76  3.000
 6QU  C6   C5   C4   122.58  3.000
 6QU  H4   C6   C7   120.02  3.000
 6QU  H4   C6   C5   121.07  3.000
 6QU  C7   C6   C5   118.88  3.000
 6QU  H5   C7   C8   120.40  3.000
 6QU  H5   C7   C6   120.26  3.000
 6QU  C8   C7   C6   119.33  3.000
 6QU  H6   C8   C9   121.18  3.000
 6QU  H6   C8   C7   121.20  3.000
 6QU  C9   C8   C7   117.61  3.000
 6QU  C    C17  F1   117.18  3.000
 6QU  C    C17  C4   122.61  3.000
 6QU  F1   C17  C4   120.20  3.000
 6QU  O    C    C17  117.34  3.000
 6QU  C17  C    C1   118.32  3.000
 6QU  O    C    C1   124.34  3.000
 6QU  H7   O    C    110.13  3.000
 6QU  C9   N    C5   119.21  3.000
 6QU  C10  C9   N    117.45  3.000
 6QU  N    C9   C8   123.31  3.000
 6QU  C10  C9   C8   119.15  3.000
 6QU  C11  C10  O1   121.28  3.000
 6QU  C11  C10  C9   121.49  3.000
 6QU  O1   C10  C9   117.23  3.000
 6QU  C12  C11  C16  118.91  3.000
 6QU  C12  C11  C10  122.87  3.000
 6QU  C16  C11  C10  118.17  3.000
 6QU  C15  C16  O3   115.72  3.000
 6QU  C15  C16  C11  120.47  3.000
 6QU  O3   C16  C11  123.81  3.000
 6QU  H8   O3   C16  107.61  3.000
 6QU  C14  C15  O2   119.44  3.000
 6QU  C14  C15  C16  118.02  3.000
 6QU  O2   C15  C16  122.54  3.000
 6QU  H9   O2   C15  110.19  3.000
 6QU  C13  C14  F    119.39  3.000
 6QU  F    C14  C15  117.75  3.000
 6QU  C13  C14  C15  122.85  3.000
 6QU  H10  C13  C12  121.37  3.000
 6QU  H10  C13  C14  119.87  3.000
 6QU  C12  C13  C14  118.76  3.000
 6QU  H11  C12  C13  118.95  3.000
 6QU  H11  C12  C11  120.08  3.000
 6QU  C13  C12  C11  120.96  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
 6QU  CONST_01  C4   C17  C    C1     0.00   0.0  0
 6QU  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 6QU  CONST_03  C17  C    C1   C2     0.00   0.0  0
 6QU  CONST_04  C17  C4   C3   C2     0.00   0.0  0
 6QU  CONST_05  C5   C4   C3   C2   180.00   0.0  0
 6QU  CONST_06  C    C17  C4   C3     0.00   0.0  0
 6QU  CONST_09  C    C1   C2   C3     0.00   0.0  0
 6QU  CONST_10  C7   C6   C5   C4   180.00   0.0  0
 6QU  CONST_11  C9   N    C5   C4   180.00   0.0  0
 6QU  CONST_12  C8   C7   C6   C5     0.00   0.0  0
 6QU  CONST_13  C8   C9   N    C5     0.00   0.0  0
 6QU  CONST_14  C    C17  C4   C5   180.00   0.0  0
 6QU  CONST_15  C9   C8   C7   C6     0.00   0.0  0
 6QU  CONST_16  C9   N    C5   C6     0.00   0.0  0
 6QU  CONST_18  N    C9   C8   C7     0.00   0.0  0
 6QU  CONST_19  N    C5   C6   C7     0.00   0.0  0
 6QU  CONST_21  C14  C15  C16  C11    0.00   0.0  0
 6QU  CONST_22  C14  C13  C12  C11    0.00   0.0  0
 6QU  CONST_23  C13  C12  C11  C16    0.00   0.0  0
 6QU  CONST_24  C13  C14  C15  C16    0.00   0.0  0
 6QU  CONST_25  C12  C11  C16  C15    0.00   0.0  0
 6QU  CONST_26  C12  C13  C14  C15    0.00   0.0  0
 6QU  CONST_27  F1   C17  C    C1   180.00   0.0  0
 6QU  CONST_28  O    C    C1   C2   180.00   0.0  0
 6QU  CONST_29  F1   C17  C4   C3   180.00   0.0  0
 6QU  CONST_30  O    C    C17  C4   180.00   0.0  0
 6QU  CONST_31  C10  C9   N    C5   180.00   0.0  0
 6QU  CONST_32  F1   C17  C4   C5     0.00   0.0  0
 6QU  CONST_33  C10  C9   C8   C7   180.00   0.0  0
 6QU  CONST_34  C15  C16  C11  C10  180.00   0.0  0
 6QU  CONST_35  C13  C12  C11  C10  180.00   0.0  0
 6QU  CONST_36  O2   C15  C16  C11  180.00   0.0  0
 6QU  CONST_37  F    C14  C15  C16  180.00   0.0  0
 6QU  CONST_38  C12  C11  C16  O3   180.00   0.0  0
 6QU  CONST_39  C14  C15  C16  O3   180.00   0.0  0
 6QU  CONST_40  C13  C14  C15  O2   180.00   0.0  0
 6QU  CONST_41  C12  C13  C14  F    180.00   0.0  0
 6QU  CONST_42  H3   C3   C2   C1   180.00   0.0  0
 6QU  CONST_43  H1   C1   C2   C3   180.00   0.0  0
 6QU  CONST_44  H4   C6   C5   C4     0.00   0.0  0
 6QU  CONST_45  H2   C2   C3   C4   180.00   0.0  0
 6QU  CONST_46  H5   C7   C6   C5   180.00   0.0  0
 6QU  CONST_47  H6   C8   C7   C6   180.00   0.0  0
 6QU  CONST_48  H10  C13  C12  C11  180.00   0.0  0
 6QU  CONST_49  H11  C12  C11  C16  180.00   0.0  0
 6QU  Var_01    C11  C10  C9   C8   140.25  30.0  2
 6QU  Var_02    C16  C11  C10  C9   171.82  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
 6QU  plan-1  C4   0.020
 6QU  plan-1  C5   0.020
 6QU  plan-1  C6   0.020
 6QU  plan-1  C7   0.020
 6QU  plan-1  C8   0.020
 6QU  plan-1  N    0.020
 6QU  plan-1  C9   0.020
 6QU  plan-1  C10  0.020
 6QU  plan-1  H4   0.020
 6QU  plan-1  H5   0.020
 6QU  plan-1  H6   0.020
 6QU  plan-2  C1   0.020
 6QU  plan-2  C2   0.020
 6QU  plan-2  C3   0.020
 6QU  plan-2  C4   0.020
 6QU  plan-2  C5   0.020
 6QU  plan-2  C17  0.020
 6QU  plan-2  C    0.020
 6QU  plan-2  O    0.020
 6QU  plan-2  H1   0.020
 6QU  plan-2  H2   0.020
 6QU  plan-2  H3   0.020
 6QU  plan-2  F1   0.020
 6QU  plan-3  C10  0.020
 6QU  plan-3  C11  0.020
 6QU  plan-3  C16  0.020
 6QU  plan-3  O3   0.020
 6QU  plan-3  C15  0.020
 6QU  plan-3  O2   0.020
 6QU  plan-3  C14  0.020
 6QU  plan-3  F    0.020
 6QU  plan-3  C13  0.020
 6QU  plan-3  C12  0.020
 6QU  plan-3  H10  0.020
 6QU  plan-3  H11  0.020
 6QU  plan-4  C9   0.020
 6QU  plan-4  C10  0.020
 6QU  plan-4  O1   0.020
 6QU  plan-4  C11  0.020

