# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 07:53:08 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=Cc2ccc(cc2NC1=O)c3ccc(F)cc3
#
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
 1R5  1R5  7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one  ligand  29  19  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1R5
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
 1R5  F    F  F     0  -0.314  -6.2383   0.6405   0.1288
 1R5  C10  C  CR6   0   0.518  -4.9244   0.3718   0.0815
 1R5  C9   C  CR16  0  -0.396  -4.4690  -0.8337   0.5792
 1R5  C8   C  CR16  0  -0.291  -3.1104  -1.1028   0.5261
 1R5  C11  C  CR16  0  -0.397  -4.0675   1.3079  -0.4640
 1R5  C12  C  CR16  0  -0.290  -2.7120   1.0216  -0.5079
 1R5  C7   C  CR6   0   0.077  -2.2096  -0.1842  -0.0155
 1R5  C6   C  CR6   0   0.081  -0.7661  -0.4837  -0.0679
 1R5  C5   C  CR16  0  -0.381   0.1693   0.5157   0.1532
 1R5  C4   C  CR66  0   0.413   1.5317   0.2307   0.0970
 1R5  N    N  NR16  0  -0.752   2.4650   1.2169   0.3258
 1R5  C    C  CR6   0   0.447   3.8097   1.0495   0.2985
 1R5  O    O  O     0  -0.492   4.6051   1.9593   0.5125
 1R5  C13  C  CR16  0  -0.315  -0.3154  -1.7846  -0.3452
 1R5  C14  C  CR16  0  -0.319   1.0305  -2.0651  -0.4018
 1R5  C3   C  CR66  0   0.033   1.9866  -1.0654  -0.1835
 1R5  C2   C  CR16  0  -0.275   3.3962  -1.3094  -0.2339
 1R5  C1   C  CR6   0   0.201   4.2710  -0.3079  -0.0082
 1R5  O1   O  OH1   0  -0.618   5.5959  -0.4812  -0.0449
 1R5  H1   H  HCR6  0   0.282  -5.1590  -1.5484   1.0082
 1R5  H2   H  HCR6  0   0.268  -2.7506  -2.0382   0.9347
 1R5  H3   H  HCR6  0   0.283  -4.4496   2.2400  -0.8585
 1R5  H4   H  HCR6  0   0.267  -2.0424   1.7456  -0.9547
 1R5  H5   H  HCR6  0   0.275  -0.1517   1.5219   0.3958
 1R5  H6   H  HNR6  0   0.423   2.1338   2.1495   0.5375
 1R5  H7   H  HCR6  0   0.259  -1.0311  -2.5727  -0.5398
 1R5  H8   H  HCR6  0   0.263   1.3643  -3.0701  -0.6278
 1R5  H9   H  HCR6  0   0.280   3.7523  -2.3083  -0.4567
 1R5  H10  H  HOH1  0   0.471   6.0208   0.3652   0.1604

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
 1R5  F    C10  single    1.342  0.020  1.342
 1R5  C10  C11  aromatic  1.381  0.020  1.381
 1R5  C10  C9   aromatic  1.381  0.020  1.381
 1R5  C11  C12  aromatic  1.386  0.020  1.386
 1R5  C9   C8   aromatic  1.386  0.020  1.386
 1R5  C12  C7   aromatic  1.396  0.020  1.396
 1R5  C8   C7   aromatic  1.396  0.020  1.396
 1R5  C7   C6   single    1.475  0.020  1.475
 1R5  C6   C13  aromatic  1.404  0.020  1.404
 1R5  C6   C5   aromatic  1.387  0.020  1.387
 1R5  C13  C14  aromatic  1.376  0.020  1.376
 1R5  C5   C4   aromatic  1.393  0.020  1.393
 1R5  C14  C3   aromatic  1.401  0.020  1.401
 1R5  C4   C3   aromatic  1.402  0.020  1.402
 1R5  C4   N    single    1.377  0.020  1.377
 1R5  C3   C2   single    1.431  0.020  1.431
 1R5  N    C    single    1.355  0.020  1.355
 1R5  C2   C1   double    1.349  0.020  1.349
 1R5  C    C1   single    1.466  0.020  1.466
 1R5  C    O    double    1.227  0.020  1.227
 1R5  C1   O1   single    1.337  0.020  1.337
 1R5  C9   H1   single    0.930  0.020  1.080
 1R5  C8   H2   single    0.930  0.020  1.080
 1R5  C11  H3   single    0.930  0.020  1.080
 1R5  C12  H4   single    0.930  0.020  1.080
 1R5  C5   H5   single    0.930  0.020  1.080
 1R5  N    H6   single    0.860  0.020  1.020
 1R5  C13  H7   single    0.930  0.020  1.080
 1R5  C14  H8   single    0.930  0.020  1.080
 1R5  C2   H9   single    0.930  0.020  1.080
 1R5  O1   H10  single    0.850  0.020  0.980

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
 1R5  C11  C10  C9   121.95  3.000
 1R5  C9   C10  F    119.00  3.000
 1R5  C11  C10  F    119.05  3.000
 1R5  H1   C9   C8   120.80  3.000
 1R5  H1   C9   C10  120.59  3.000
 1R5  C8   C9   C10  118.61  3.000
 1R5  H2   C8   C7   120.04  3.000
 1R5  H2   C8   C9   118.64  3.000
 1R5  C7   C8   C9   121.31  3.000
 1R5  H3   C11  C12  120.78  3.000
 1R5  H3   C11  C10  120.58  3.000
 1R5  C12  C11  C10  118.63  3.000
 1R5  H4   C12  C7   120.04  3.000
 1R5  H4   C12  C11  118.67  3.000
 1R5  C7   C12  C11  121.28  3.000
 1R5  C6   C7   C12  121.00  3.000
 1R5  C6   C7   C8   120.77  3.000
 1R5  C12  C7   C8   118.23  3.000
 1R5  C13  C6   C5   118.85  3.000
 1R5  C5   C6   C7   120.54  3.000
 1R5  C13  C6   C7   120.61  3.000
 1R5  H5   C5   C4   119.26  3.000
 1R5  H5   C5   C6   120.34  3.000
 1R5  C4   C5   C6   120.39  3.000
 1R5  C3   C4   N    118.39  3.000
 1R5  N    C4   C5   120.64  3.000
 1R5  C3   C4   C5   120.97  3.000
 1R5  H6   N    C    116.27  3.000
 1R5  H6   N    C4   118.23  3.000
 1R5  C    N    C4   125.50  3.000
 1R5  C1   C    O    121.26  3.000
 1R5  O    C    N    123.22  3.000
 1R5  C1   C    N    115.51  3.000
 1R5  H7   C13  C14  119.41  3.000
 1R5  H7   C13  C6   119.85  3.000
 1R5  C14  C13  C6   120.72  3.000
 1R5  H8   C14  C3   118.98  3.000
 1R5  H8   C14  C13  119.96  3.000
 1R5  C3   C14  C13  121.05  3.000
 1R5  C2   C3   C14  123.04  3.000
 1R5  C2   C3   C4   118.96  3.000
 1R5  C14  C3   C4   118.01  3.000
 1R5  H9   C2   C1   120.37  3.000
 1R5  H9   C2   C3   119.21  3.000
 1R5  C1   C2   C3   120.42  3.000
 1R5  O1   C1   C2   122.82  3.000
 1R5  O1   C1   C    115.96  3.000
 1R5  C2   C1   C    121.22  3.000
 1R5  H10  O1   C1   108.39  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
 1R5  CONST_01  C7   C12  C11  C10    0.00  0.0  0
 1R5  CONST_02  C7   C8   C9   C10    0.00  0.0  0
 1R5  CONST_03  C12  C11  C10  C9     0.00  0.0  0
 1R5  CONST_04  C12  C7   C8   C9     0.00  0.0  0
 1R5  CONST_05  C6   C7   C8   C9   180.00  0.0  0
 1R5  CONST_06  C11  C10  C9   C8     0.00  0.0  0
 1R5  CONST_07  C11  C12  C7   C8     0.00  0.0  0
 1R5  CONST_10  C6   C7   C12  C11  180.00  0.0  0
 1R5  CONST_13  C14  C13  C6   C7   180.00  0.0  0
 1R5  CONST_14  C4   C5   C6   C7   180.00  0.0  0
 1R5  CONST_15  C3   C14  C13  C6     0.00  0.0  0
 1R5  CONST_16  C3   C4   C5   C6     0.00  0.0  0
 1R5  CONST_17  C14  C13  C6   C5     0.00  0.0  0
 1R5  CONST_18  C14  C3   C4   C5     0.00  0.0  0
 1R5  CONST_19  C13  C6   C5   C4     0.00  0.0  0
 1R5  CONST_20  C13  C14  C3   C4     0.00  0.0  0
 1R5  CONST_21  C1   C    N    C4     0.00  0.0  0
 1R5  CONST_22  C12  C11  C10  F    180.00  0.0  0
 1R5  CONST_23  C8   C9   C10  F    180.00  0.0  0
 1R5  CONST_24  O    C    N    C4   180.00  0.0  0
 1R5  CONST_25  H4   C12  C11  C10  180.00  0.0  0
 1R5  CONST_26  H2   C8   C9   C10  180.00  0.0  0
 1R5  CONST_27  H3   C11  C10  C9   180.00  0.0  0
 1R5  CONST_28  H1   C9   C10  C11  180.00  0.0  0
 1R5  CONST_29  H7   C13  C6   C7     0.00  0.0  0
 1R5  CONST_30  H5   C5   C6   C7     0.00  0.0  0
 1R5  CONST_31  H8   C14  C13  C6   180.00  0.0  0
 1R5  CONST_32  H6   N    C    C1   180.00  0.0  0

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
 1R5  plan-1  F    0.020
 1R5  plan-1  C10  0.020
 1R5  plan-1  C9   0.020
 1R5  plan-1  C8   0.020
 1R5  plan-1  C11  0.020
 1R5  plan-1  C12  0.020
 1R5  plan-1  C7   0.020
 1R5  plan-1  C6   0.020
 1R5  plan-1  H1   0.020
 1R5  plan-1  H2   0.020
 1R5  plan-1  H3   0.020
 1R5  plan-1  H4   0.020
 1R5  plan-2  C7   0.020
 1R5  plan-2  C6   0.020
 1R5  plan-2  C5   0.020
 1R5  plan-2  C4   0.020
 1R5  plan-2  N    0.020
 1R5  plan-2  C    0.020
 1R5  plan-2  O    0.020
 1R5  plan-2  C13  0.020
 1R5  plan-2  C14  0.020
 1R5  plan-2  C3   0.020
 1R5  plan-2  C2   0.020
 1R5  plan-2  C1   0.020
 1R5  plan-2  O1   0.020
 1R5  plan-2  H5   0.020
 1R5  plan-2  H6   0.020
 1R5  plan-2  H7   0.020
 1R5  plan-2  H8   0.020
 1R5  plan-2  H9   0.020

