# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:46:48 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(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
 7JD  7JD  6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one  ligand  28  19  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7JD
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
 7JD  C4   C  CR6   0   0.336   1.4904   1.8147   0.2605
 7JD  C5   C  CR6   0   0.076  -1.8411   0.0761   0.0140
 7JD  C6   C  CR16  0  -0.290  -2.7021   1.0340  -0.5237
 7JD  C7   C  CR16  0  -0.397  -4.0742   0.8393  -0.5428
 7JD  C8   C  CR6   0   0.519  -4.5838  -0.3312  -0.0151
 7JD  C10  C  CR16  0  -0.290  -2.3974  -1.0922   0.5371
 7JD  C13  C  CR66  0  -0.065   1.8695  -0.5376  -0.1584
 7JD  C1   C  CR16  0  -0.390   0.4938  -0.7638  -0.1732
 7JD  C2   C  CR6   0   0.107  -0.3809   0.2922   0.0286
 7JD  C3   C  CR16  0  -0.406   0.1315   1.5814   0.2483
 7JD  C9   C  CR16  0  -0.397  -3.7672  -1.3045   0.5269
 7JD  F11  F  F     0  -0.313  -5.9111  -0.5269  -0.0286
 7JD  O12  O  OH1   0  -0.621   1.9667   3.0465   0.4757
 7JD  C14  C  CR66  0   0.145   2.3834   0.7437   0.0555
 7JD  N15  N  N     0  -0.482   3.7245   1.0354   0.0799
 7JD  C16  C  CR16  0   0.162   4.5298   0.0578  -0.1127
 7JD  N17  N  NR16  0  -0.666   4.1322  -1.2203  -0.3329
 7JD  C18  C  CR6   0   0.565   2.8157  -1.6298  -0.3766
 7JD  O19  O  O     0  -0.447   2.5178  -2.7915  -0.5793
 7JD  H1   H  HCR6  0   0.268  -2.3036   1.9426  -0.9561
 7JD  H2   H  HCR6  0   0.283  -4.7331   1.5847  -0.9683
 7JD  H3   H  HCR6  0   0.268  -1.7594  -1.8457   0.9807
 7JD  H4   H  HCR6  0   0.263   0.1217  -1.7611  -0.3668
 7JD  H5   H  HCR6  0   0.272  -0.5423   2.4100   0.4290
 7JD  H6   H  HCR6  0   0.283  -4.1899  -2.2091   0.9434
 7JD  H7   H  HOH1  0   0.474   2.9356   3.0027   0.4542
 7JD  H8   H  HCR6  0   0.306   5.6000   0.2185  -0.1079
 7JD  H9   H  HNR6  0   0.436   4.8454  -1.9237  -0.4772

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
 7JD  F11  C8   single    1.342  0.020  1.342
 7JD  C9   C8   aromatic  1.381  0.020  1.381
 7JD  C9   C10  aromatic  1.386  0.020  1.386
 7JD  C8   C7   aromatic  1.381  0.020  1.381
 7JD  C10  C5   aromatic  1.396  0.020  1.396
 7JD  C7   C6   aromatic  1.386  0.020  1.386
 7JD  C5   C6   aromatic  1.396  0.020  1.396
 7JD  C5   C2   single    1.476  0.020  1.476
 7JD  C2   C1   aromatic  1.386  0.020  1.386
 7JD  C2   C3   aromatic  1.405  0.020  1.405
 7JD  C1   C13  aromatic  1.394  0.020  1.394
 7JD  C3   C4   aromatic  1.379  0.020  1.379
 7JD  C13  C18  single    1.461  0.020  1.461
 7JD  C13  C14  aromatic  1.397  0.020  1.397
 7JD  O19  C18  double    1.216  0.020  1.216
 7JD  C4   C14  aromatic  1.409  0.020  1.409
 7JD  C4   O12  single    1.338  0.020  1.338
 7JD  C18  N17  single    1.379  0.020  1.379
 7JD  C14  N15  single    1.373  0.020  1.373
 7JD  N17  C16  single    1.356  0.020  1.356
 7JD  N15  C16  double    1.281  0.020  1.281
 7JD  C6   H1   single    0.930  0.020  1.080
 7JD  C7   H2   single    0.930  0.020  1.080
 7JD  C10  H3   single    0.930  0.020  1.080
 7JD  C1   H4   single    0.930  0.020  1.080
 7JD  C3   H5   single    0.930  0.020  1.080
 7JD  C9   H6   single    0.930  0.020  1.080
 7JD  O12  H7   single    0.850  0.020  0.980
 7JD  C16  H8   single    0.930  0.020  1.080
 7JD  N17  H9   single    0.860  0.020  1.020

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
 7JD  C14  C4   O12  119.83  3.000
 7JD  O12  C4   C3   120.53  3.000
 7JD  C14  C4   C3   119.64  3.000
 7JD  C2   C5   C10  120.87  3.000
 7JD  C2   C5   C6   120.90  3.000
 7JD  C10  C5   C6   118.23  3.000
 7JD  H1   C6   C7   118.49  3.000
 7JD  H1   C6   C5   120.19  3.000
 7JD  C7   C6   C5   121.31  3.000
 7JD  H2   C7   C8   120.62  3.000
 7JD  H2   C7   C6   120.76  3.000
 7JD  C8   C7   C6   118.62  3.000
 7JD  F11  C8   C9   119.08  3.000
 7JD  C9   C8   C7   121.93  3.000
 7JD  F11  C8   C7   118.99  3.000
 7JD  H3   C10  C9   118.61  3.000
 7JD  H3   C10  C5   120.09  3.000
 7JD  C9   C10  C5   121.29  3.000
 7JD  C18  C13  C14  118.05  3.000
 7JD  C14  C13  C1   120.88  3.000
 7JD  C18  C13  C1   121.07  3.000
 7JD  H4   C1   C2   120.75  3.000
 7JD  H4   C1   C13  119.39  3.000
 7JD  C2   C1   C13  119.84  3.000
 7JD  C3   C2   C1   119.46  3.000
 7JD  C3   C2   C5   119.78  3.000
 7JD  C1   C2   C5   120.75  3.000
 7JD  H5   C3   C2   120.09  3.000
 7JD  H5   C3   C4   118.83  3.000
 7JD  C2   C3   C4   121.08  3.000
 7JD  H6   C9   C10  120.76  3.000
 7JD  H6   C9   C8   120.61  3.000
 7JD  C10  C9   C8   118.63  3.000
 7JD  H7   O12  C4   108.08  3.000
 7JD  N15  C14  C13  123.85  3.000
 7JD  N15  C14  C4   117.06  3.000
 7JD  C13  C14  C4   119.09  3.000
 7JD  C16  N15  C14  116.70  3.000
 7JD  H8   C16  N17  115.49  3.000
 7JD  H8   C16  N15  120.51  3.000
 7JD  N17  C16  N15  124.00  3.000
 7JD  H9   N17  C18  117.49  3.000
 7JD  H9   N17  C16  118.13  3.000
 7JD  C18  N17  C16  124.37  3.000
 7JD  O19  C18  N17  121.51  3.000
 7JD  N17  C18  C13  113.03  3.000
 7JD  O19  C18  C13  125.46  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
 7JD  CONST_01  C5   C2   C3   C4   180.00  0.0  0
 7JD  CONST_02  C1   C2   C3   C4     0.00  0.0  0
 7JD  CONST_03  C1   C13  C14  C4     0.00  0.0  0
 7JD  CONST_04  C8   C9   C10  C5     0.00  0.0  0
 7JD  CONST_05  C8   C7   C6   C5     0.00  0.0  0
 7JD  CONST_06  C13  C1   C2   C5   180.00  0.0  0
 7JD  CONST_07  C9   C8   C7   C6     0.00  0.0  0
 7JD  CONST_08  C9   C10  C5   C6     0.00  0.0  0
 7JD  CONST_11  C10  C9   C8   C7     0.00  0.0  0
 7JD  CONST_12  C10  C5   C6   C7     0.00  0.0  0
 7JD  CONST_13  C2   C5   C6   C7   180.00  0.0  0
 7JD  CONST_16  C3   C2   C1   C13    0.00  0.0  0
 7JD  CONST_17  C3   C4   C14  C13    0.00  0.0  0
 7JD  CONST_18  C9   C10  C5   C2   180.00  0.0  0
 7JD  CONST_19  C14  C13  C1   C2     0.00  0.0  0
 7JD  CONST_20  C14  C4   C3   C2     0.00  0.0  0
 7JD  CONST_21  C16  N17  C18  C13    0.00  0.0  0
 7JD  CONST_22  N17  C16  N15  C14    0.00  0.0  0
 7JD  CONST_23  C18  N17  C16  N15    0.00  0.0  0
 7JD  CONST_24  F11  C8   C7   C6   180.00  0.0  0
 7JD  CONST_25  F11  C8   C9   C10  180.00  0.0  0
 7JD  CONST_26  O12  C4   C14  C13  180.00  0.0  0
 7JD  CONST_27  O12  C4   C3   C2   180.00  0.0  0
 7JD  CONST_28  N15  C14  C4   O12    0.00  0.0  0
 7JD  CONST_29  O19  C18  N17  C16  180.00  0.0  0
 7JD  CONST_30  H6   C9   C10  C5   180.00  0.0  0
 7JD  CONST_31  H2   C7   C6   C5   180.00  0.0  0
 7JD  CONST_32  H4   C1   C2   C5     0.00  0.0  0
 7JD  CONST_33  H5   C3   C2   C5     0.00  0.0  0
 7JD  CONST_34  H3   C10  C5   C6   180.00  0.0  0
 7JD  CONST_35  H1   C6   C7   C8   180.00  0.0  0
 7JD  CONST_36  H9   N17  C18  C13  180.00  0.0  0
 7JD  CONST_37  H8   C16  N15  C14  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
 7JD  plan-1  C5   0.020
 7JD  plan-1  C6   0.020
 7JD  plan-1  C7   0.020
 7JD  plan-1  C8   0.020
 7JD  plan-1  C10  0.020
 7JD  plan-1  C2   0.020
 7JD  plan-1  C9   0.020
 7JD  plan-1  F11  0.020
 7JD  plan-1  H1   0.020
 7JD  plan-1  H2   0.020
 7JD  plan-1  H3   0.020
 7JD  plan-1  H6   0.020
 7JD  plan-2  C4   0.020
 7JD  plan-2  C5   0.020
 7JD  plan-2  C13  0.020
 7JD  plan-2  C1   0.020
 7JD  plan-2  C2   0.020
 7JD  plan-2  C3   0.020
 7JD  plan-2  O12  0.020
 7JD  plan-2  C14  0.020
 7JD  plan-2  N15  0.020
 7JD  plan-2  C16  0.020
 7JD  plan-2  N17  0.020
 7JD  plan-2  C18  0.020
 7JD  plan-2  O19  0.020
 7JD  plan-2  H4   0.020
 7JD  plan-2  H5   0.020
 7JD  plan-2  H8   0.020
 7JD  plan-2  H9   0.020

