# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:28:22 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 6-fluoroquinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2N=CNC(=O)c2c1
#
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
 PWP  PWP  6-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_PWP
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
 PWP  N1  N  NR16  0  -0.661   2.5793   0.3275  -0.0005
 PWP  C4  C  CR16  0   0.144   2.5619  -1.0306  -0.0003
 PWP  C5  C  CR16  0  -0.444  -1.0201   0.9758   0.0013
 PWP  C6  C  CR66  0  -0.095   0.2172   0.3273   0.0003
 PWP  C7  C  CR6   0   0.567   1.4496   1.1117  -0.0004
 PWP  N   N  N     0  -0.451   1.5000  -1.7458  -0.0002
 PWP  C   C  CR6   0   0.540  -2.1558   0.2094   0.0022
 PWP  O   O  O     0  -0.449   1.5109   2.3269  -0.0010
 PWP  C1  C  CR16  0  -0.390  -2.1128  -1.1828   0.0016
 PWP  C2  C  CR16  0  -0.296  -0.8916  -1.8165   0.0007
 PWP  C3  C  CR66  0   0.244   0.2978  -1.0738   0.0002
 PWP  F   F  F     0  -0.310  -3.3543   0.8088   0.0034
 PWP  H1  H  HNR6  0   0.435   3.4764   0.7957   0.0010
 PWP  H2  H  HCR6  0   0.301   3.5365  -1.5023  -0.0001
 PWP  H3  H  HCR6  0   0.291  -1.0782   2.0565   0.0013
 PWP  H4  H  HCR6  0   0.294  -3.0317  -1.7544   0.0014
 PWP  H5  H  HCR6  0   0.280  -0.8356  -2.8966   0.0003

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
 PWP  N   C4  double    1.280  0.020  1.280
 PWP  N   C3  single    1.377  0.020  1.377
 PWP  C4  N1  single    1.358  0.020  1.358
 PWP  C2  C3  aromatic  1.402  0.020  1.402
 PWP  C2  C1  aromatic  1.376  0.020  1.376
 PWP  C3  C6  aromatic  1.403  0.020  1.403
 PWP  C1  C   aromatic  1.393  0.020  1.393
 PWP  N1  C7  single    1.375  0.020  1.375
 PWP  C6  C7  single    1.461  0.020  1.461
 PWP  C6  C5  aromatic  1.397  0.020  1.397
 PWP  C7  O   double    1.217  0.020  1.217
 PWP  C   C5  aromatic  1.370  0.020  1.370
 PWP  C   F   single    1.340  0.020  1.340
 PWP  N1  H1  single    0.860  0.020  1.020
 PWP  C4  H2  single    0.930  0.020  1.080
 PWP  C5  H3  single    0.930  0.020  1.080
 PWP  C1  H4  single    0.930  0.020  1.080
 PWP  C2  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
 PWP  H1  N1  C7  117.67  3.000
 PWP  H1  N1  C4  118.30  3.000
 PWP  C7  N1  C4  124.03  3.000
 PWP  H2  C4  N   120.21  3.000
 PWP  H2  C4  N1  115.09  3.000
 PWP  N   C4  N1  124.70  3.000
 PWP  H3  C5  C   120.94  3.000
 PWP  H3  C5  C6  120.74  3.000
 PWP  C   C5  C6  118.33  3.000
 PWP  C3  C6  C7  119.18  3.000
 PWP  C7  C6  C5  119.86  3.000
 PWP  C3  C6  C5  120.95  3.000
 PWP  O   C7  C6  125.37  3.000
 PWP  O   C7  N1  121.88  3.000
 PWP  C6  C7  N1  112.76  3.000
 PWP  C3  N   C4  116.84  3.000
 PWP  F   C   C1  118.34  3.000
 PWP  F   C   C5  119.42  3.000
 PWP  C1  C   C5  122.24  3.000
 PWP  H4  C1  C2  120.69  3.000
 PWP  H4  C1  C   120.11  3.000
 PWP  C2  C1  C   119.19  3.000
 PWP  H5  C2  C3  119.02  3.000
 PWP  H5  C2  C1  120.39  3.000
 PWP  C3  C2  C1  120.59  3.000
 PWP  C2  C3  N   118.82  3.000
 PWP  C2  C3  C6  118.69  3.000
 PWP  N   C3  C6  122.50  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
 PWP  CONST_01  C2  C3  C6  C5    0.00  0.0  0
 PWP  CONST_02  C2  C1  C   C5    0.00  0.0  0
 PWP  CONST_03  C1  C2  C3  C6    0.00  0.0  0
 PWP  CONST_04  C1  C   C5  C6    0.00  0.0  0
 PWP  CONST_05  C3  C2  C1  C     0.00  0.0  0
 PWP  CONST_06  C3  C6  C5  C     0.00  0.0  0
 PWP  CONST_07  C3  N   C4  N1    0.00  0.0  0
 PWP  CONST_08  C6  C7  N1  C4    0.00  0.0  0
 PWP  CONST_09  N   C4  N1  C7    0.00  0.0  0
 PWP  CONST_10  F   C   C5  C6  180.00  0.0  0
 PWP  CONST_11  F   C   C1  C2  180.00  0.0  0
 PWP  CONST_12  O   C7  N1  C4  180.00  0.0  0
 PWP  CONST_13  H4  C1  C   C5  180.00  0.0  0
 PWP  CONST_14  H5  C2  C3  C6  180.00  0.0  0
 PWP  CONST_15  H3  C5  C6  C7    0.00  0.0  0
 PWP  CONST_16  H1  N1  C7  C6  180.00  0.0  0
 PWP  CONST_17  H2  C4  N1  C7  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
 PWP  plan-1  N1  0.020
 PWP  plan-1  C4  0.020
 PWP  plan-1  C5  0.020
 PWP  plan-1  C6  0.020
 PWP  plan-1  C7  0.020
 PWP  plan-1  N   0.020
 PWP  plan-1  C   0.020
 PWP  plan-1  O   0.020
 PWP  plan-1  C1  0.020
 PWP  plan-1  C2  0.020
 PWP  plan-1  C3  0.020
 PWP  plan-1  F   0.020
 PWP  plan-1  H1  0.020
 PWP  plan-1  H2  0.020
 PWP  plan-1  H3  0.020
 PWP  plan-1  H4  0.020
 PWP  plan-1  H5  0.020

