# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 16:10:02 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2-phenylquinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=Nc2ccccc12)c3ccccc3
#
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
 F40  F40  2-phenylquinazolin-4(3H)-one  ligand  27  17  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F40
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
 F40  O    O  O     0  -0.450  -1.6721  -2.7403  -0.4597
 F40  C    C  CR6   0   0.539  -1.2857  -1.6004  -0.2778
 F40  N    N  NR16  0  -0.724   0.0589  -1.3005  -0.2462
 F40  C1   C  CR6   0   0.484   0.5697  -0.0513  -0.0410
 F40  C8   C  CR6   0   0.021   2.0376   0.0880  -0.0169
 F40  C9   C  CR16  0  -0.270   2.6036   1.3174  -0.3559
 F40  C10  C  CR16  0  -0.239   3.9786   1.4800  -0.3447
 F40  C11  C  CR16  0  -0.249   4.8051   0.4222   0.0152
 F40  C12  C  CR16  0  -0.238   4.2481  -0.8000   0.3639
 F40  C13  C  CR16  0  -0.298   2.8715  -0.9693   0.3459
 F40  N1   N  N     0  -0.470  -0.1724   0.9866   0.1241
 F40  C2   C  CR66  0   0.264  -1.5346   0.8206   0.0929
 F40  C3   C  CR66  0  -0.106  -2.1382  -0.4339  -0.0913
 F40  C7   C  CR16  0  -0.322  -2.3537   1.9466   0.2590
 F40  C6   C  CR16  0  -0.237  -3.7246   1.8142   0.2384
 F40  C5   C  CR16  0  -0.260  -4.3201   0.5610   0.0533
 F40  C4   C  CR16  0  -0.276  -3.5301  -0.5557  -0.1107
 F40  H    H  HNR6  0   0.431   0.6911  -2.0697  -0.4268
 F40  H9   H  HCR6  0   0.263   1.9620   2.1411  -0.6375
 F40  H13  H  HCR6  0   0.263   2.4655  -1.9272   0.6465
 F40  H10  H  HCR6  0   0.266   4.4068   2.4340  -0.6220
 F40  H11  H  HCR6  0   0.267   5.8794   0.5513   0.0247
 F40  H12  H  HCR6  0   0.268   4.8833  -1.6256   0.6557
 F40  H7   H  HCR6  0   0.266  -1.8893   2.9134   0.4042
 F40  H4   H  HCR6  0   0.269  -3.9797  -1.5289  -0.2575
 F40  H6   H  HCR6  0   0.270  -4.3488   2.6886   0.3681
 F40  H5   H  HCR6  0   0.267  -5.3978   0.4714   0.0401

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
 F40  O    C    double    1.217  0.020  1.217
 F40  C    N    single    1.378  0.020  1.378
 F40  C    C3   single    1.457  0.020  1.457
 F40  N    C1   single    1.365  0.020  1.365
 F40  C1   C8   single    1.475  0.020  1.475
 F40  C1   N1   double    1.287  0.020  1.287
 F40  C8   C9   aromatic  1.395  0.020  1.395
 F40  C8   C13  aromatic  1.395  0.020  1.395
 F40  C9   C10  aromatic  1.385  0.020  1.385
 F40  C10  C11  aromatic  1.390  0.020  1.390
 F40  C11  C12  aromatic  1.388  0.020  1.388
 F40  C12  C13  aromatic  1.387  0.020  1.387
 F40  N1   C2   single    1.373  0.020  1.373
 F40  C2   C3   aromatic  1.404  0.020  1.404
 F40  C2   C7   aromatic  1.402  0.020  1.402
 F40  C3   C4   aromatic  1.397  0.020  1.397
 F40  C7   C6   aromatic  1.377  0.020  1.377
 F40  C6   C5   aromatic  1.400  0.020  1.400
 F40  C5   C4   aromatic  1.378  0.020  1.378
 F40  N    H    single    0.860  0.020  1.020
 F40  C9   H9   single    0.930  0.020  1.080
 F40  C13  H13  single    0.930  0.020  1.080
 F40  C10  H10  single    0.930  0.020  1.080
 F40  C11  H11  single    0.930  0.020  1.080
 F40  C12  H12  single    0.930  0.020  1.080
 F40  C7   H7   single    0.930  0.020  1.080
 F40  C4   H4   single    0.930  0.020  1.080
 F40  C6   H6   single    0.930  0.020  1.080
 F40  C5   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
 F40  C3   C    N    113.19  3.000
 F40  C3   C    O    125.68  3.000
 F40  N    C    O    121.13  3.000
 F40  H    N    C1   119.25  3.000
 F40  H    N    C    116.11  3.000
 F40  C1   N    C    124.59  3.000
 F40  N1   C1   C8   119.73  3.000
 F40  N1   C1   N    122.80  3.000
 F40  C8   C1   N    117.47  3.000
 F40  C13  C8   C9   119.25  3.000
 F40  C13  C8   C1   121.86  3.000
 F40  C9   C8   C1   118.88  3.000
 F40  H9   C9   C10  120.12  3.000
 F40  H9   C9   C8   119.59  3.000
 F40  C10  C9   C8   120.29  3.000
 F40  H10  C10  C11  120.14  3.000
 F40  H10  C10  C9   119.64  3.000
 F40  C11  C10  C9   120.22  3.000
 F40  H11  C11  C12  120.10  3.000
 F40  H11  C11  C10  120.12  3.000
 F40  C12  C11  C10  119.78  3.000
 F40  H12  C12  C13  119.54  3.000
 F40  H12  C12  C11  120.28  3.000
 F40  C13  C12  C11  120.18  3.000
 F40  H13  C13  C12  118.45  3.000
 F40  H13  C13  C8   121.24  3.000
 F40  C12  C13  C8   120.28  3.000
 F40  C2   N1   C1   118.16  3.000
 F40  C7   C2   C3   118.81  3.000
 F40  C7   C2   N1   118.67  3.000
 F40  C3   C2   N1   122.52  3.000
 F40  C4   C3   C2   120.52  3.000
 F40  C4   C3   C    120.75  3.000
 F40  C2   C3   C    118.72  3.000
 F40  H7   C7   C6   121.00  3.000
 F40  H7   C7   C2   118.85  3.000
 F40  C6   C7   C2   120.15  3.000
 F40  H6   C6   C5   119.60  3.000
 F40  H6   C6   C7   119.64  3.000
 F40  C5   C6   C7   120.76  3.000
 F40  H5   C5   C4   120.19  3.000
 F40  H5   C5   C6   119.98  3.000
 F40  C4   C5   C6   119.83  3.000
 F40  H4   C4   C5   120.46  3.000
 F40  H4   C4   C3   119.61  3.000
 F40  C5   C4   C3   119.93  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
 F40  CONST_01  C11  C10  C9   C8     0.00   0.0  0
 F40  CONST_02  C11  C12  C13  C8     0.00   0.0  0
 F40  CONST_03  C12  C13  C8   C9     0.00   0.0  0
 F40  CONST_04  C12  C11  C10  C9     0.00   0.0  0
 F40  CONST_05  C13  C8   C9   C10    0.00   0.0  0
 F40  CONST_06  C13  C12  C11  C10    0.00   0.0  0
 F40  CONST_07  C5   C4   C3   C2     0.00   0.0  0
 F40  CONST_08  C5   C6   C7   C2     0.00   0.0  0
 F40  CONST_09  C6   C7   C2   C3     0.00   0.0  0
 F40  CONST_10  C6   C5   C4   C3     0.00   0.0  0
 F40  CONST_11  C4   C3   C2   C7     0.00   0.0  0
 F40  CONST_12  C4   C5   C6   C7     0.00   0.0  0
 F40  CONST_13  C10  C9   C8   C1   180.00   0.0  0
 F40  CONST_14  C12  C13  C8   C1   180.00   0.0  0
 F40  CONST_15  C8   C1   N    C    180.00   0.0  0
 F40  CONST_16  N1   C1   N    C      0.00   0.0  0
 F40  CONST_17  C2   N1   C1   N      0.00   0.0  0
 F40  CONST_18  C3   C    N    C1     0.00   0.0  0
 F40  CONST_19  C2   N1   C1   C8   180.00   0.0  0
 F40  CONST_20  C1   N    C    O    180.00   0.0  0
 F40  CONST_21  H4   C4   C3   C      0.00   0.0  0
 F40  CONST_22  H9   C9   C8   C1     0.00   0.0  0
 F40  CONST_23  H13  C13  C8   C1     0.00   0.0  0
 F40  CONST_24  H10  C10  C9   C8   180.00   0.0  0
 F40  CONST_25  H12  C12  C13  C8   180.00   0.0  0
 F40  CONST_26  H11  C11  C10  C9   180.00   0.0  0
 F40  CONST_27  H7   C7   C2   N1     0.00   0.0  0
 F40  CONST_28  H6   C6   C7   C2   180.00   0.0  0
 F40  CONST_29  H5   C5   C4   C3   180.00   0.0  0
 F40  CONST_30  H    N    C1   C8     0.00   0.0  0
 F40  Var_01    C9   C8   C1   N    154.09  30.0  2

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
 F40  plan-1  C1   0.020
 F40  plan-1  C8   0.020
 F40  plan-1  C9   0.020
 F40  plan-1  C10  0.020
 F40  plan-1  C11  0.020
 F40  plan-1  C12  0.020
 F40  plan-1  C13  0.020
 F40  plan-1  H9   0.020
 F40  plan-1  H13  0.020
 F40  plan-1  H10  0.020
 F40  plan-1  H11  0.020
 F40  plan-1  H12  0.020
 F40  plan-2  O    0.020
 F40  plan-2  C    0.020
 F40  plan-2  N    0.020
 F40  plan-2  C1   0.020
 F40  plan-2  C8   0.020
 F40  plan-2  N1   0.020
 F40  plan-2  C2   0.020
 F40  plan-2  C3   0.020
 F40  plan-2  C7   0.020
 F40  plan-2  C6   0.020
 F40  plan-2  C5   0.020
 F40  plan-2  C4   0.020
 F40  plan-2  H    0.020
 F40  plan-2  H7   0.020
 F40  plan-2  H4   0.020
 F40  plan-2  H6   0.020
 F40  plan-2  H5   0.020

