# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 06:47:42 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 6-(4-fluorophenyl)quinazolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(cc2cncnc12)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
 7JQ  7JQ  6-(4-fluorophenyl)quinazolin-8-ol  ligand  27  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7JQ
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
 7JQ  C4   C  CR66  0   0.070   1.9663  -0.8365  -0.1954
 7JQ  C5   C  CR66  0   0.153   2.5556   0.4181   0.0357
 7JQ  C7   C  CR16  0  -0.407   0.5680  -0.9810  -0.2099
 7JQ  C8   C  CR6   0   0.103  -0.2292   0.1200   0.0095
 7JQ  C10  C  CR6   0   0.345   1.7245   1.5475   0.2566
 7JQ  C13  C  CR16  0  -0.289  -2.3255  -1.1389   0.5132
 7JQ  C15  C  CR6   0   0.521  -4.4619  -0.2412  -0.0278
 7JQ  C17  C  CR16  0  -0.288  -2.5022   1.0161  -0.5193
 7JQ  C1   C  CR16  0   0.051   4.6271  -0.4658  -0.1537
 7JQ  N2   N  N     0  -0.399   4.1775  -1.7160  -0.3914
 7JQ  C3   C  CR16  0  -0.035   2.8831  -1.8900  -0.4105
 7JQ  N6   N  N     0  -0.442   3.8927   0.5894   0.0563
 7JQ  C9   C  CR16  0  -0.410   0.3630   1.3860   0.2442
 7JQ  O11  O  OH1   0  -0.616   2.2792   2.7418   0.4828
 7JQ  C12  C  CR6   0   0.076  -1.7007  -0.0002   0.0026
 7JQ  C14  C  CR16  0  -0.397  -3.7052  -1.2683   0.5023
 7JQ  C16  C  CR16  0  -0.397  -3.8836   0.9038  -0.5401
 7JQ  H1   H  HCR6  0   0.265   0.1382  -1.9531  -0.4179
 7JQ  H2   H  HCR6  0   0.269  -1.7329  -1.9341   0.9466
 7JQ  H3   H  HCR6  0   0.269  -2.0494   1.9052  -0.9382
 7JQ  H4   H  HCR6  0   0.269   5.7031  -0.3384  -0.1395
 7JQ  H5   H  HCR6  0   0.285   2.5137  -2.8934  -0.5998
 7JQ  H6   H  HCR6  0   0.274  -0.2674   2.2453   0.4371
 7JQ  H7   H  HOH1  0   0.475   3.2435   2.6404   0.4568
 7JQ  H8   H  HCR6  0   0.284  -4.1814  -2.1505   0.9090
 7JQ  H9   H  HCR6  0   0.284  -4.4964   1.6929  -0.9554
 7JQ  F18  F  F     0  -0.312  -5.7980  -0.3587  -0.0435

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
 7JQ  F18  C15  single    1.341  0.020  1.341
 7JQ  C16  C15  aromatic  1.381  0.020  1.381
 7JQ  C16  C17  aromatic  1.386  0.020  1.386
 7JQ  C15  C14  aromatic  1.382  0.020  1.382
 7JQ  C17  C12  aromatic  1.396  0.020  1.396
 7JQ  C14  C13  aromatic  1.386  0.020  1.386
 7JQ  C12  C13  aromatic  1.396  0.020  1.396
 7JQ  C12  C8   single    1.476  0.020  1.476
 7JQ  C8   C7   aromatic  1.377  0.020  1.377
 7JQ  C8   C9   aromatic  1.417  0.020  1.417
 7JQ  C7   C4   aromatic  1.406  0.020  1.406
 7JQ  C9   C10  aromatic  1.371  0.020  1.371
 7JQ  C4   C3   aromatic  1.413  0.020  1.413
 7JQ  C4   C5   aromatic  1.405  0.020  1.405
 7JQ  C10  C5   aromatic  1.419  0.020  1.419
 7JQ  C10  O11  single    1.336  0.020  1.336
 7JQ  C3   N2   aromatic  1.306  0.020  1.306
 7JQ  C5   N6   aromatic  1.348  0.020  1.348
 7JQ  N2   C1   aromatic  1.350  0.020  1.350
 7JQ  N6   C1   aromatic  1.303  0.020  1.303
 7JQ  C7   H1   single    0.930  0.020  1.080
 7JQ  C13  H2   single    0.930  0.020  1.080
 7JQ  C17  H3   single    0.930  0.020  1.080
 7JQ  C1   H4   single    0.930  0.020  1.080
 7JQ  C3   H5   single    0.930  0.020  1.080
 7JQ  C9   H6   single    0.930  0.020  1.080
 7JQ  O11  H7   single    0.850  0.020  0.980
 7JQ  C14  H8   single    0.930  0.020  1.080
 7JQ  C16  H9   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
 7JQ  C3   C4   C7   124.55  3.000
 7JQ  C3   C4   C5   114.74  3.000
 7JQ  C7   C4   C5   120.70  3.000
 7JQ  N6   C5   C10  118.50  3.000
 7JQ  N6   C5   C4   122.13  3.000
 7JQ  C10  C5   C4   119.37  3.000
 7JQ  H1   C7   C8   121.24  3.000
 7JQ  H1   C7   C4   119.27  3.000
 7JQ  C8   C7   C4   119.47  3.000
 7JQ  C12  C8   C9   119.34  3.000
 7JQ  C9   C8   C7   119.92  3.000
 7JQ  C12  C8   C7   120.74  3.000
 7JQ  O11  C10  C9   121.27  3.000
 7JQ  O11  C10  C5   119.64  3.000
 7JQ  C9   C10  C5   119.09  3.000
 7JQ  H2   C13  C14  118.67  3.000
 7JQ  H2   C13  C12  120.05  3.000
 7JQ  C14  C13  C12  121.27  3.000
 7JQ  F18  C15  C16  119.03  3.000
 7JQ  C16  C15  C14  121.96  3.000
 7JQ  F18  C15  C14  119.01  3.000
 7JQ  H3   C17  C16  118.54  3.000
 7JQ  H3   C17  C12  120.19  3.000
 7JQ  C16  C17  C12  121.26  3.000
 7JQ  H4   C1   N6   117.55  3.000
 7JQ  H4   C1   N2   116.23  3.000
 7JQ  N6   C1   N2   126.23  3.000
 7JQ  C3   N2   C1   117.13  3.000
 7JQ  H5   C3   N2   117.56  3.000
 7JQ  H5   C3   C4   119.66  3.000
 7JQ  N2   C3   C4   122.79  3.000
 7JQ  C1   N6   C5   116.98  3.000
 7JQ  H6   C9   C10  118.88  3.000
 7JQ  H6   C9   C8   119.67  3.000
 7JQ  C10  C9   C8   121.44  3.000
 7JQ  H7   O11  C10  108.34  3.000
 7JQ  C17  C12  C13  118.29  3.000
 7JQ  C13  C12  C8   120.73  3.000
 7JQ  C17  C12  C8   120.99  3.000
 7JQ  H8   C14  C15  120.62  3.000
 7JQ  H8   C14  C13  120.76  3.000
 7JQ  C15  C14  C13  118.62  3.000
 7JQ  H9   C16  C17  120.74  3.000
 7JQ  H9   C16  C15  120.65  3.000
 7JQ  C17  C16  C15  118.61  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
 7JQ  CONST_01  C12  C8   C7   C4   180.00  0.0  0
 7JQ  CONST_02  C9   C8   C7   C4     0.00  0.0  0
 7JQ  CONST_03  C1   N2   C3   C4     0.00  0.0  0
 7JQ  CONST_04  C9   C10  C5   C4     0.00  0.0  0
 7JQ  CONST_05  C1   N6   C5   C4     0.00  0.0  0
 7JQ  CONST_06  C8   C7   C4   C5     0.00  0.0  0
 7JQ  CONST_07  N2   C3   C4   C5     0.00  0.0  0
 7JQ  CONST_08  C8   C9   C10  C5     0.00  0.0  0
 7JQ  CONST_09  N2   C1   N6   C5     0.00  0.0  0
 7JQ  CONST_12  C10  C9   C8   C7     0.00  0.0  0
 7JQ  CONST_13  N2   C3   C4   C7   180.00  0.0  0
 7JQ  CONST_14  C10  C5   C4   C7     0.00  0.0  0
 7JQ  CONST_15  N6   C5   C4   C7   180.00  0.0  0
 7JQ  CONST_16  C16  C17  C12  C8   180.00  0.0  0
 7JQ  CONST_17  C14  C13  C12  C8   180.00  0.0  0
 7JQ  CONST_18  C3   C4   C7   C8   180.00  0.0  0
 7JQ  CONST_19  C12  C8   C9   C10  180.00  0.0  0
 7JQ  CONST_20  C3   C4   C5   C10  180.00  0.0  0
 7JQ  CONST_21  C1   N6   C5   C10  180.00  0.0  0
 7JQ  CONST_22  C16  C15  C14  C13    0.00  0.0  0
 7JQ  CONST_23  C16  C17  C12  C13    0.00  0.0  0
 7JQ  CONST_25  C12  C17  C16  C15    0.00  0.0  0
 7JQ  CONST_26  C12  C13  C14  C15    0.00  0.0  0
 7JQ  CONST_27  C14  C15  C16  C17    0.00  0.0  0
 7JQ  CONST_28  C14  C13  C12  C17    0.00  0.0  0
 7JQ  CONST_30  N6   C5   C4   C3     0.00  0.0  0
 7JQ  CONST_31  N6   C1   N2   C3     0.00  0.0  0
 7JQ  CONST_32  C9   C10  C5   N6   180.00  0.0  0
 7JQ  CONST_33  O11  C10  C5   C4   180.00  0.0  0
 7JQ  CONST_34  O11  C10  C9   C8   180.00  0.0  0
 7JQ  CONST_35  F18  C15  C14  C13  180.00  0.0  0
 7JQ  CONST_36  F18  C15  C16  C17  180.00  0.0  0
 7JQ  CONST_37  O11  C10  C5   N6     0.00  0.0  0
 7JQ  CONST_38  H1   C7   C4   C5   180.00  0.0  0
 7JQ  CONST_39  H5   C3   C4   C5   180.00  0.0  0
 7JQ  CONST_40  H6   C9   C10  C5   180.00  0.0  0
 7JQ  CONST_41  H4   C1   N6   C5   180.00  0.0  0
 7JQ  CONST_42  H3   C17  C12  C8     0.00  0.0  0
 7JQ  CONST_43  H2   C13  C12  C8     0.00  0.0  0
 7JQ  CONST_44  H9   C16  C17  C12  180.00  0.0  0
 7JQ  CONST_45  H8   C14  C13  C12  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
 7JQ  plan-1  C8   0.020
 7JQ  plan-1  C13  0.020
 7JQ  plan-1  C15  0.020
 7JQ  plan-1  C17  0.020
 7JQ  plan-1  C12  0.020
 7JQ  plan-1  C14  0.020
 7JQ  plan-1  C16  0.020
 7JQ  plan-1  H2   0.020
 7JQ  plan-1  H3   0.020
 7JQ  plan-1  H8   0.020
 7JQ  plan-1  H9   0.020
 7JQ  plan-1  F18  0.020
 7JQ  plan-2  C4   0.020
 7JQ  plan-2  C5   0.020
 7JQ  plan-2  C7   0.020
 7JQ  plan-2  C8   0.020
 7JQ  plan-2  C10  0.020
 7JQ  plan-2  C1   0.020
 7JQ  plan-2  N2   0.020
 7JQ  plan-2  C3   0.020
 7JQ  plan-2  N6   0.020
 7JQ  plan-2  C9   0.020
 7JQ  plan-2  O11  0.020
 7JQ  plan-2  C12  0.020
 7JQ  plan-2  H1   0.020
 7JQ  plan-2  H4   0.020
 7JQ  plan-2  H5   0.020
 7JQ  plan-2  H6   0.020

