# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 18:56:45 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 3-methyl-3,4-dihydroquinazolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1Cc2ccccc2NC1=O
#
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
 3PF  3PF  3-methyl-3,4-dihydroquinazolin-2(1H)-one  ligand  22  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3PF
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
 3PF  CAA   C  CH3   0  -0.518   2.9776   1.3150  -0.2887
 3PF  OAB   O  O     0  -0.521   2.7320  -1.4183  -0.0154
 3PF  CAC   C  CR16  0  -0.265  -3.0783   0.7612  -0.2205
 3PF  CAD   C  CR16  0  -0.261  -3.0814  -0.6274  -0.1844
 3PF  CAE   C  CR16  0  -0.310  -1.8797   1.4465  -0.0650
 3PF  CAF   C  CR16  0  -0.324  -1.8989  -1.3300  -0.0058
 3PF  CAG   C  C     0  -0.292   0.6186   1.4350   0.3790
 3PF  NAH   N  NR16  0  -0.765   0.5032  -1.2912   0.3336
 3PF  CAI   C  CR6   0   0.668   1.7287  -0.7238   0.0708
 3PF  CAJ   C  CR66  0   0.015  -0.6932   0.7578   0.1333
 3PF  CAK   C  CR66  0   0.366  -0.7048  -0.6333   0.1514
 3PF  NAL   N  NR6   0  -0.488   1.7218   0.6217  -0.1056
 3PF  HAA   H  HCH3  0   0.234   3.4181   1.6226   0.6641
 3PF  HAAA  H  HCH3  0   0.258   3.6903   0.6867  -0.8134
 3PF  HAAB  H  HCH3  0   0.245   2.8020   2.2093  -0.8856
 3PF  HAC   H  HCR6  0   0.254  -3.9999   1.3072  -0.3714
 3PF  HAD   H  HCR6  0   0.259  -4.0083  -1.1727  -0.3067
 3PF  HAE   H  HCR6  0   0.254  -1.8680   2.5296  -0.0892
 3PF  HAF   H  HCR6  0   0.267  -1.9013  -2.4131   0.0069
 3PF  HAG   H  H     0   0.263   0.6513   2.3933  -0.1399
 3PF  HAGA  H  H     0   0.254   0.7434   1.6514   1.4490
 3PF  HNAH  H  HNR6  0   0.407   0.4975  -2.2998   0.3525

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
 3PF  CAA  NAL   single    1.446  0.020  1.446
 3PF  CAA  HAA   single    0.970  0.020  1.090
 3PF  CAA  HAAA  single    0.970  0.020  1.090
 3PF  CAA  HAAB  single    0.970  0.020  1.090
 3PF  CAI  OAB   double    1.223  0.020  1.223
 3PF  CAE  CAC   aromatic  1.389  0.020  1.389
 3PF  CAC  CAD   aromatic  1.389  0.020  1.389
 3PF  CAC  HAC   single    0.930  0.020  1.080
 3PF  CAD  CAF   aromatic  1.387  0.020  1.387
 3PF  CAD  HAD   single    0.930  0.020  1.080
 3PF  CAE  CAJ   aromatic  1.386  0.020  1.386
 3PF  CAE  HAE   single    0.930  0.020  1.080
 3PF  CAK  CAF   aromatic  1.391  0.020  1.391
 3PF  CAF  HAF   single    0.930  0.020  1.080
 3PF  CAG  NAL   single    1.454  0.020  1.454
 3PF  CAG  CAJ   single    1.497  0.020  1.497
 3PF  CAG  HAG   single    0.970  0.020  1.090
 3PF  CAG  HAGA  single    0.970  0.020  1.090
 3PF  CAI  NAH   single    1.376  0.020  1.376
 3PF  CAK  NAH   single    1.388  0.020  1.388
 3PF  NAH  HNAH  single    0.890  0.020  1.040
 3PF  NAL  CAI   single    1.357  0.020  1.357
 3PF  CAJ  CAK   aromatic  1.391  0.020  1.391

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
 3PF  HAAB  CAA  HAAA  108.43  3.000
 3PF  HAAB  CAA  HAA   108.14  3.000
 3PF  HAAA  CAA  HAA   108.63  3.000
 3PF  HAAB  CAA  NAL   108.84  3.000
 3PF  HAAA  CAA  NAL   110.73  3.000
 3PF  HAA   CAA  NAL   111.98  3.000
 3PF  HAC   CAC  CAE   120.11  3.000
 3PF  HAC   CAC  CAD   120.41  3.000
 3PF  CAE   CAC  CAD   119.48  3.000
 3PF  HAD   CAD  CAF   119.31  3.000
 3PF  HAD   CAD  CAC   120.17  3.000
 3PF  CAF   CAD  CAC   120.52  3.000
 3PF  HAE   CAE  CAJ   119.38  3.000
 3PF  HAE   CAE  CAC   119.99  3.000
 3PF  CAJ   CAE  CAC   120.63  3.000
 3PF  HAF   CAF  CAK   120.09  3.000
 3PF  HAF   CAF  CAD   120.40  3.000
 3PF  CAK   CAF  CAD   119.51  3.000
 3PF  HAGA  CAG  HAG   106.68  3.000
 3PF  HAGA  CAG  NAL   110.40  3.000
 3PF  HAG   CAG  NAL   108.07  3.000
 3PF  HAGA  CAG  CAJ   110.40  3.000
 3PF  HAG   CAG  CAJ   110.23  3.000
 3PF  NAL   CAG  CAJ   110.94  3.000
 3PF  HNAH  NAH  CAK   118.13  3.000
 3PF  HNAH  NAH  CAI   114.90  3.000
 3PF  CAK   NAH  CAI   123.70  3.000
 3PF  NAL   CAI  NAH   115.41  3.000
 3PF  NAL   CAI  OAB   123.91  3.000
 3PF  NAH   CAI  OAB   120.66  3.000
 3PF  CAK   CAJ  CAG   117.23  3.000
 3PF  CAK   CAJ  CAE   119.44  3.000
 3PF  CAG   CAJ  CAE   123.30  3.000
 3PF  CAJ   CAK  NAH   117.94  3.000
 3PF  CAJ   CAK  CAF   120.42  3.000
 3PF  NAH   CAK  CAF   121.64  3.000
 3PF  CAI   NAL  CAG   121.01  3.000
 3PF  CAI   NAL  CAA   119.16  3.000
 3PF  CAG   NAL  CAA   115.66  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
 3PF  CONST_01  CAK   CAJ  CAE  CAC    0.00   0.0  0
 3PF  CONST_02  CAK   CAF  CAD  CAC    0.00   0.0  0
 3PF  CONST_03  CAJ   CAE  CAC  CAD    0.00   0.0  0
 3PF  CONST_04  CAJ   CAK  CAF  CAD    0.00   0.0  0
 3PF  CONST_05  CAF   CAD  CAC  CAE    0.00   0.0  0
 3PF  CONST_06  CAF   CAK  CAJ  CAE    0.00   0.0  0
 3PF  CONST_08  NAL   CAI  NAH  CAK    0.00   0.0  0
 3PF  CONST_09  NAH   CAI  NAL  CAA  180.00   0.0  0
 3PF  CONST_12  HAF   CAF  CAD  CAC  180.00   0.0  0
 3PF  CONST_13  HAE   CAE  CAC  CAD  180.00   0.0  0
 3PF  CONST_14  HAD   CAD  CAC  CAE  180.00   0.0  0
 3PF  CONST_15  HAC   CAC  CAD  CAF  180.00   0.0  0
 3PF  CONST_16  HNAH  NAH  CAI  NAL  180.00   0.0  0
 3PF  CONST_17  OAB   CAI  NAL  CAA    0.00   0.0  0
 3PF  Var_01    HAG   CAG  CAJ  CAE  -31.47  30.0  1
 3PF  Var_02    HAA   CAA  NAL  CAG   68.65  30.0  3

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
 3PF  plan-1  CAA   0.020
 3PF  plan-1  OAB   0.020
 3PF  plan-1  CAC   0.020
 3PF  plan-1  CAD   0.020
 3PF  plan-1  CAE   0.020
 3PF  plan-1  CAF   0.020
 3PF  plan-1  CAG   0.020
 3PF  plan-1  NAH   0.020
 3PF  plan-1  CAI   0.020
 3PF  plan-1  CAJ   0.020
 3PF  plan-1  CAK   0.020
 3PF  plan-1  NAL   0.020
 3PF  plan-1  HAC   0.020
 3PF  plan-1  HAD   0.020
 3PF  plan-1  HAE   0.020
 3PF  plan-1  HAF   0.020
 3PF  plan-1  HNAH  0.020

