# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:11:04 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 7-fluoroquinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2C(=O)NC=Nc2c1
#
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
 PWA  PWA  7-fluoroquinazolin-4(3H)-one  ligand  17  12  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PWA
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
 PWA  N1  N  NR16  0  -0.652   2.5974   0.3779  -0.0366
 PWA  C4  C  CR66  0   0.286  -0.0436   0.8175  -0.0105
 PWA  C5  C  CR16  0   0.176   2.0686   1.6258  -0.0328
 PWA  C6  C  CR66  0  -0.122   0.4107  -0.5126  -0.0167
 PWA  C7  C  CR6   0   0.567   1.8436  -0.7781  -0.0299
 PWA  N   N  N     0  -0.455   0.8168   1.8919  -0.0199
 PWA  C   C  CR6   0   0.564  -2.2890   0.0099   0.0130
 PWA  O   O  O     0  -0.443   2.3651  -1.8763  -0.0341
 PWA  C1  C  CR16  0  -0.398  -1.8595  -1.3154   0.0058
 PWA  C2  C  CR16  0  -0.235  -0.5072  -1.5661  -0.0086
 PWA  C3  C  CR16  0  -0.466  -1.4193   1.0713   0.0053
 PWA  F   F  F     0  -0.295  -3.6003   0.2500   0.0285
 PWA  H1  H  HNR6  0   0.406   3.6023   0.2821  -0.0479
 PWA  H2  H  HCR6  0   0.273   2.7931   2.4296  -0.0401
 PWA  H3  H  HCR6  0   0.268  -2.5800  -2.1209   0.0119
 PWA  H4  H  HCR6  0   0.261  -0.1510  -2.5868  -0.0152
 PWA  H5  H  HCR6  0   0.265  -1.7776   2.0916   0.0169

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
 PWA  N   C5  double    1.280  0.020  1.280
 PWA  N   C4  single    1.376  0.020  1.376
 PWA  C5  N1  single    1.355  0.020  1.355
 PWA  C3  C4  aromatic  1.399  0.020  1.399
 PWA  C3  C   aromatic  1.372  0.020  1.372
 PWA  F   C   single    1.333  0.020  1.333
 PWA  C4  C6  aromatic  1.405  0.020  1.405
 PWA  C   C1  aromatic  1.393  0.020  1.393
 PWA  N1  C7  single    1.380  0.020  1.380
 PWA  C6  C7  single    1.457  0.020  1.457
 PWA  C6  C2  aromatic  1.397  0.020  1.397
 PWA  C7  O   double    1.216  0.020  1.216
 PWA  C1  C2  aromatic  1.375  0.020  1.375
 PWA  N1  H1  single    0.860  0.020  1.020
 PWA  C5  H2  single    0.930  0.020  1.080
 PWA  C1  H3  single    0.930  0.020  1.080
 PWA  C2  H4  single    0.930  0.020  1.080
 PWA  C3  H5  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
 PWA  H1  N1  C7  117.66  3.000
 PWA  H1  N1  C5  118.42  3.000
 PWA  C7  N1  C5  123.92  3.000
 PWA  C3  C4  N   118.23  3.000
 PWA  C3  C4  C6  119.32  3.000
 PWA  N   C4  C6  122.45  3.000
 PWA  H2  C5  N   120.03  3.000
 PWA  H2  C5  N1  115.00  3.000
 PWA  N   C5  N1  124.97  3.000
 PWA  C2  C6  C7  120.57  3.000
 PWA  C2  C6  C4  120.07  3.000
 PWA  C7  C6  C4  119.36  3.000
 PWA  O   C7  C6  125.90  3.000
 PWA  O   C7  N1  121.49  3.000
 PWA  C6  C7  N1  112.61  3.000
 PWA  C5  N   C4  116.69  3.000
 PWA  F   C   C3  118.96  3.000
 PWA  F   C   C1  118.33  3.000
 PWA  C3  C   C1  122.71  3.000
 PWA  H3  C1  C2  121.31  3.000
 PWA  H3  C1  C   120.23  3.000
 PWA  C2  C1  C   118.46  3.000
 PWA  H4  C2  C1  119.74  3.000
 PWA  H4  C2  C6  119.70  3.000
 PWA  C1  C2  C6  120.57  3.000
 PWA  H5  C3  C   121.31  3.000
 PWA  H5  C3  C4  119.81  3.000
 PWA  C   C3  C4  118.88  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
 PWA  CONST_01  C1  C   C3  C4    0.00  0.0  0
 PWA  CONST_02  C1  C2  C6  C4    0.00  0.0  0
 PWA  CONST_03  C   C3  C4  C6    0.00  0.0  0
 PWA  CONST_04  C   C1  C2  C6    0.00  0.0  0
 PWA  CONST_05  C3  C4  C6  C2    0.00  0.0  0
 PWA  CONST_06  C3  C   C1  C2    0.00  0.0  0
 PWA  CONST_07  C4  N   C5  N1    0.00  0.0  0
 PWA  CONST_08  C6  C7  N1  C5    0.00  0.0  0
 PWA  CONST_09  N   C5  N1  C7    0.00  0.0  0
 PWA  CONST_10  F   C   C3  C4  180.00  0.0  0
 PWA  CONST_11  F   C   C1  C2  180.00  0.0  0
 PWA  CONST_12  O   C7  N1  C5  180.00  0.0  0
 PWA  CONST_13  H4  C2  C6  C4  180.00  0.0  0
 PWA  CONST_14  H5  C3  C4  C6  180.00  0.0  0
 PWA  CONST_15  H3  C1  C2  C6  180.00  0.0  0
 PWA  CONST_16  H2  C5  N   C4  180.00  0.0  0
 PWA  CONST_17  H1  N1  C7  C6  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
 PWA  plan-1  N1  0.020
 PWA  plan-1  C4  0.020
 PWA  plan-1  C5  0.020
 PWA  plan-1  C6  0.020
 PWA  plan-1  C7  0.020
 PWA  plan-1  N   0.020
 PWA  plan-1  C   0.020
 PWA  plan-1  O   0.020
 PWA  plan-1  C1  0.020
 PWA  plan-1  C2  0.020
 PWA  plan-1  C3  0.020
 PWA  plan-1  F   0.020
 PWA  plan-1  H1  0.020
 PWA  plan-1  H2  0.020
 PWA  plan-1  H3  0.020
 PWA  plan-1  H4  0.020
 PWA  plan-1  H5  0.020

