# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:46:44 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(F)c(cc2C(=O)NC=Nc12)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
 7JU  7JU  7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one  ligand  28  20  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7JU
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
 7JU  F20  F  F     0  -0.296  -0.6275  -2.4788   0.1201
 7JU  C1   C  CR6   0   0.476   0.1911  -1.4248   0.0310
 7JU  C6   C  CR6   0   0.163   1.5494  -1.6698   0.0270
 7JU  O7   O  OH1   0  -0.611   2.0101  -2.9215   0.0920
 7JU  C5   C  CR66  0   0.173   2.4217  -0.5705  -0.0354
 7JU  N12  N  N     0  -0.484   3.7647  -0.8522  -0.0376
 7JU  C11  C  CR16  0   0.167   4.5608   0.1505  -0.0959
 7JU  N10  N  NR16  0  -0.666   4.1545   1.4424  -0.1537
 7JU  C9   C  CR6   0   0.566   2.8339   1.8441  -0.1537
 7JU  O13  O  O     0  -0.444   2.5271   3.0194  -0.2041
 7JU  C4   C  CR66  0  -0.085   1.8983   0.7256  -0.0879
 7JU  C3   C  CR16  0  -0.355   0.5212   0.9353  -0.0864
 7JU  C2   C  CR6   0  -0.153  -0.3519  -0.1389  -0.0339
 7JU  C8   C  CR6   0   0.078  -1.8141   0.0695  -0.0245
 7JU  C18  C  CR16  0  -0.276  -2.3828   0.9589   0.8855
 7JU  C17  C  CR16  0  -0.397  -3.7495   1.1952   0.8971
 7JU  C16  C  CR6   0   0.521  -4.5409   0.5280  -0.0169
 7JU  F19  F  F     0  -0.312  -5.8645   0.7461  -0.0126
 7JU  C15  C  CR16  0  -0.399  -4.0131  -0.3575  -0.9372
 7JU  C14  C  CR16  0  -0.271  -2.6461  -0.5846  -0.9331
 7JU  H1   H  HOH1  0   0.479   2.9794  -2.8833   0.0871
 7JU  H2   H  HCR6  0   0.308   5.6323  -0.0013  -0.1022
 7JU  H3   H  HNR6  0   0.437   4.8624   2.1641  -0.1979
 7JU  H4   H  HCR6  0   0.274   0.1298   1.9422  -0.1445
 7JU  H5   H  HCR6  0   0.270  -1.7542   1.4661   1.6061
 7JU  H6   H  HCR6  0   0.284  -4.1890   1.8808   1.6097
 7JU  H7   H  HCR6  0   0.284  -4.6552  -0.8587  -1.6491
 7JU  H8   H  HCR6  0   0.267  -2.2287  -1.2612  -1.6670

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
 7JU  F19  C16  single    1.342  0.020  1.342
 7JU  C17  C16  aromatic  1.381  0.020  1.381
 7JU  C17  C18  aromatic  1.387  0.020  1.387
 7JU  C16  C15  aromatic  1.382  0.020  1.382
 7JU  C18  C8   aromatic  1.394  0.020  1.394
 7JU  C15  C14  aromatic  1.386  0.020  1.386
 7JU  C8   C14  aromatic  1.395  0.020  1.395
 7JU  C8   C2   single    1.477  0.020  1.477
 7JU  C2   C3   aromatic  1.385  0.020  1.385
 7JU  C2   C1   aromatic  1.397  0.020  1.397
 7JU  F20  C1   single    1.338  0.020  1.338
 7JU  C3   C4   aromatic  1.393  0.020  1.393
 7JU  C1   C6   aromatic  1.380  0.020  1.380
 7JU  C4   C9   single    1.460  0.020  1.460
 7JU  C4   C5   aromatic  1.399  0.020  1.399
 7JU  C6   C5   aromatic  1.405  0.020  1.405
 7JU  C6   O7   single    1.335  0.020  1.335
 7JU  O13  C9   double    1.216  0.020  1.216
 7JU  C9   N10  single    1.380  0.020  1.380
 7JU  C5   N12  single    1.372  0.020  1.372
 7JU  N10  C11  single    1.355  0.020  1.355
 7JU  N12  C11  double    1.282  0.020  1.282
 7JU  O7   H1   single    0.850  0.020  0.980
 7JU  C11  H2   single    0.930  0.020  1.080
 7JU  N10  H3   single    0.860  0.020  1.020
 7JU  C3   H4   single    0.930  0.020  1.080
 7JU  C18  H5   single    0.930  0.020  1.080
 7JU  C17  H6   single    0.930  0.020  1.080
 7JU  C15  H7   single    0.930  0.020  1.080
 7JU  C14  H8   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
 7JU  C2   C1   C6   123.06  3.000
 7JU  C6   C1   F20  117.56  3.000
 7JU  C2   C1   F20  119.37  3.000
 7JU  C5   C6   O7   121.43  3.000
 7JU  O7   C6   C1   120.38  3.000
 7JU  C5   C6   C1   118.19  3.000
 7JU  H1   O7   C6   107.91  3.000
 7JU  C4   C5   N12  123.80  3.000
 7JU  N12  C5   C6   116.57  3.000
 7JU  C4   C5   C6   119.63  3.000
 7JU  C11  N12  C5   116.58  3.000
 7JU  H2   C11  N10  115.48  3.000
 7JU  H2   C11  N12  120.37  3.000
 7JU  N10  C11  N12  124.15  3.000
 7JU  H3   N10  C9   117.50  3.000
 7JU  H3   N10  C11  118.16  3.000
 7JU  C9   N10  C11  124.34  3.000
 7JU  C4   C9   O13  125.51  3.000
 7JU  O13  C9   N10  121.52  3.000
 7JU  C4   C9   N10  112.97  3.000
 7JU  C3   C4   C9   121.22  3.000
 7JU  C9   C4   C5   118.16  3.000
 7JU  C3   C4   C5   120.62  3.000
 7JU  H4   C3   C2   119.72  3.000
 7JU  H4   C3   C4   119.84  3.000
 7JU  C2   C3   C4   120.43  3.000
 7JU  C8   C2   C3   120.99  3.000
 7JU  C3   C2   C1   118.06  3.000
 7JU  C8   C2   C1   120.94  3.000
 7JU  C14  C8   C18  118.76  3.000
 7JU  C14  C8   C2   121.35  3.000
 7JU  C18  C8   C2   119.88  3.000
 7JU  H5   C18  C17  119.14  3.000
 7JU  H5   C18  C8   119.78  3.000
 7JU  C17  C18  C8   121.08  3.000
 7JU  H6   C17  C16  120.61  3.000
 7JU  H6   C17  C18  120.91  3.000
 7JU  C16  C17  C18  118.48  3.000
 7JU  C15  C16  F19  118.89  3.000
 7JU  C15  C16  C17  122.11  3.000
 7JU  F19  C16  C17  119.00  3.000
 7JU  H7   C15  C14  120.76  3.000
 7JU  H7   C15  C16  120.56  3.000
 7JU  C14  C15  C16  118.67  3.000
 7JU  H8   C14  C15  118.76  3.000
 7JU  H8   C14  C8   120.32  3.000
 7JU  C15  C14  C8   120.90  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
 7JU  CONST_03  C4   C3   C2   C1     0.00  0.0  0
 7JU  CONST_04  C4   C5   C6   C1     0.00  0.0  0
 7JU  CONST_05  C8   C2   C1   C6   180.00  0.0  0
 7JU  CONST_06  C3   C2   C1   C6     0.00  0.0  0
 7JU  CONST_07  C3   C4   C5   C6     0.00  0.0  0
 7JU  CONST_08  C2   C3   C4   C5     0.00  0.0  0
 7JU  CONST_09  C2   C1   C6   C5     0.00  0.0  0
 7JU  CONST_10  C8   C2   C3   C4   180.00  0.0  0
 7JU  CONST_13  C17  C18  C8   C2   180.00  0.0  0
 7JU  CONST_14  C15  C14  C8   C2   180.00  0.0  0
 7JU  CONST_15  C16  C17  C18  C8     0.00  0.0  0
 7JU  CONST_16  C16  C15  C14  C8     0.00  0.0  0
 7JU  CONST_17  C15  C16  C17  C18    0.00  0.0  0
 7JU  CONST_18  C15  C14  C8   C18    0.00  0.0  0
 7JU  CONST_19  C14  C15  C16  C17    0.00  0.0  0
 7JU  CONST_20  C14  C8   C18  C17    0.00  0.0  0
 7JU  CONST_21  N10  C11  N12  C5     0.00  0.0  0
 7JU  CONST_22  C9   N10  C11  N12    0.00  0.0  0
 7JU  CONST_23  C4   C9   N10  C11    0.00  0.0  0
 7JU  CONST_24  C8   C2   C1   F20    0.00  0.0  0
 7JU  CONST_25  C3   C2   C1   F20  180.00  0.0  0
 7JU  CONST_26  C5   C6   C1   F20  180.00  0.0  0
 7JU  CONST_27  C2   C1   C6   O7   180.00  0.0  0
 7JU  CONST_28  C4   C5   C6   O7   180.00  0.0  0
 7JU  CONST_29  N12  C5   C6   O7     0.00  0.0  0
 7JU  CONST_30  F19  C16  C17  C18  180.00  0.0  0
 7JU  CONST_31  C14  C15  C16  F19  180.00  0.0  0
 7JU  CONST_32  O13  C9   N10  C11  180.00  0.0  0
 7JU  CONST_33  H4   C3   C2   C1   180.00  0.0  0
 7JU  CONST_34  H5   C18  C8   C2     0.00  0.0  0
 7JU  CONST_35  H8   C14  C8   C2     0.00  0.0  0
 7JU  CONST_36  H6   C17  C18  C8   180.00  0.0  0
 7JU  CONST_37  H7   C15  C14  C8   180.00  0.0  0
 7JU  CONST_38  H2   C11  N12  C5   180.00  0.0  0
 7JU  CONST_39  H3   N10  C11  N12  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
 7JU  plan-1  C2   0.020
 7JU  plan-1  C8   0.020
 7JU  plan-1  C18  0.020
 7JU  plan-1  C17  0.020
 7JU  plan-1  C16  0.020
 7JU  plan-1  F19  0.020
 7JU  plan-1  C15  0.020
 7JU  plan-1  C14  0.020
 7JU  plan-1  H5   0.020
 7JU  plan-1  H6   0.020
 7JU  plan-1  H7   0.020
 7JU  plan-1  H8   0.020
 7JU  plan-2  F20  0.020
 7JU  plan-2  C1   0.020
 7JU  plan-2  C6   0.020
 7JU  plan-2  O7   0.020
 7JU  plan-2  C5   0.020
 7JU  plan-2  N12  0.020
 7JU  plan-2  C11  0.020
 7JU  plan-2  N10  0.020
 7JU  plan-2  C9   0.020
 7JU  plan-2  O13  0.020
 7JU  plan-2  C4   0.020
 7JU  plan-2  C3   0.020
 7JU  plan-2  C2   0.020
 7JU  plan-2  C8   0.020
 7JU  plan-2  H2   0.020
 7JU  plan-2  H3   0.020
 7JU  plan-2  H4   0.020

