# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 06:26:38 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
#
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
 2ZI  2ZI  8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one  ligand  33  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2ZI
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
 2ZI  N1    N  NR16  0  -0.726   1.4028   1.6321  -0.1965
 2ZI  C2    C  CR6   0   0.497   0.8728   0.3842  -0.0494
 2ZI  N3    N  N     0  -0.452   1.5939  -0.6718   0.0711
 2ZI  C4    C  CR66  0   0.223   2.9592  -0.5389   0.0498
 2ZI  C5    C  CR66  0  -0.095   3.5843   0.7116  -0.0793
 2ZI  C6    C  CR6   0   0.539   2.7542   1.9020  -0.2142
 2ZI  O6    O  O     0  -0.450   3.1649   3.0406  -0.3446
 2ZI  FAB   F  F     0  -0.312  -5.3263  -0.2037   1.2372
 2ZI  FAC   F  F     0  -0.300  -5.2780  -1.3071  -0.6094
 2ZI  FAD   F  F     0  -0.310  -5.4562   0.8373  -0.6375
 2ZI  CAE   C  CR16  0  -0.256  -1.1726  -0.9481  -0.4233
 2ZI  CAF   C  CR16  0  -0.284  -1.4248   1.3095   0.3592
 2ZI  CAG   C  CR16  0  -0.267  -2.5481  -1.1026  -0.4307
 2ZI  CAH   C  CR16  0  -0.249  -2.7998   1.1559   0.3601
 2ZI  CAJ   C  CR6   0   0.031   3.7427  -1.7067   0.1669
 2ZI  CAK   C  CR16  0  -0.299   4.9772   0.8156  -0.0961
 2ZI  CAP   C  CR6   0   0.024  -0.5980   0.2599  -0.0370
 2ZI  CAQ   C  CR6   0  -0.194  -3.3648  -0.0487  -0.0417
 2ZI  CAU   C  CT    0   1.055  -4.8557  -0.1873  -0.0183
 2ZI  CAC   C  CR16  0  -0.289   5.1178  -1.5723   0.1447
 2ZI  CAD   C  CR16  0  -0.249   5.7385  -0.3252   0.0151
 2ZI  H1    H  HNR6  0   0.432   0.7881   2.4224  -0.3448
 2ZI  HAK   H  HCR6  0   0.267   5.4445   1.7856  -0.1997
 2ZI  HAE   H  HCR6  0   0.275  -0.5398  -1.7695  -0.7292
 2ZI  HAG   H  HCR6  0   0.280  -2.9648  -2.0476  -0.7494
 2ZI  HAF   H  HCR6  0   0.274  -1.0163   2.2518   0.6996
 2ZI  HAH   H  HCR6  0   0.285  -3.4175   1.9846   0.6804
 2ZI  HAI1  H  HCH3  0   0.247   2.4054  -3.2515  -0.5092
 2ZI  HAI2  H  HCH3  0   0.243   3.8320  -3.8389   0.3497
 2ZI  HAI3  H  HCH3  0   0.247   2.4967  -3.0962   1.2314
 2ZI  HAC   H  HCR6  0   0.261   5.7340  -2.4590   0.2312
 2ZI  HAD   H  HCR6  0   0.265   6.8183  -0.2631   0.0027
 2ZI  CAI   C  CH3   0  -0.713   3.0875  -3.0452   0.3159

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
 2ZI  N1   C2    single    1.364  0.020  1.364
 2ZI  N1   C6    single    1.378  0.020  1.378
 2ZI  C2   N3    double    1.284  0.020  1.284
 2ZI  C2   CAP   single    1.476  0.020  1.476
 2ZI  N3   C4    single    1.372  0.020  1.372
 2ZI  C4   C5    aromatic  1.404  0.020  1.404
 2ZI  C4   CAJ   aromatic  1.411  0.020  1.411
 2ZI  C5   C6    single    1.458  0.020  1.458
 2ZI  C5   CAK   aromatic  1.397  0.020  1.397
 2ZI  C6   O6    double    1.217  0.020  1.217
 2ZI  FAB  CAU   single    1.341  0.020  1.341
 2ZI  FAC  CAU   single    1.335  0.020  1.335
 2ZI  FAD  CAU   single    1.339  0.020  1.339
 2ZI  CAE  CAG   aromatic  1.384  0.020  1.384
 2ZI  CAE  CAP   aromatic  1.392  0.020  1.392
 2ZI  CAF  CAH   aromatic  1.384  0.020  1.384
 2ZI  CAF  CAP   aromatic  1.394  0.020  1.394
 2ZI  CAG  CAQ   aromatic  1.389  0.020  1.389
 2ZI  CAH  CAQ   aromatic  1.390  0.020  1.390
 2ZI  CAI  CAJ   single    1.498  0.020  1.498
 2ZI  CAJ  CAC   aromatic  1.382  0.020  1.382
 2ZI  CAK  CAD   aromatic  1.376  0.020  1.376
 2ZI  CAQ  CAU   single    1.497  0.020  1.497
 2ZI  CAC  CAD   aromatic  1.399  0.020  1.399
 2ZI  N1   H1    single    0.860  0.020  1.020
 2ZI  CAK  HAK   single    0.930  0.020  1.080
 2ZI  CAE  HAE   single    0.930  0.020  1.080
 2ZI  CAG  HAG   single    0.930  0.020  1.080
 2ZI  CAF  HAF   single    0.930  0.020  1.080
 2ZI  CAH  HAH   single    0.930  0.020  1.080
 2ZI  CAI  HAI1  single    0.970  0.020  1.090
 2ZI  CAI  HAI2  single    0.970  0.020  1.090
 2ZI  CAI  HAI3  single    0.970  0.020  1.090
 2ZI  CAC  HAC   single    0.930  0.020  1.080
 2ZI  CAD  HAD   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
 2ZI  H1    N1   C6    116.14  3.000
 2ZI  H1    N1   C2    119.62  3.000
 2ZI  C6    N1   C2    124.17  3.000
 2ZI  CAP   C2   N3    119.30  3.000
 2ZI  CAP   C2   N1    117.72  3.000
 2ZI  N3    C2   N1    122.97  3.000
 2ZI  C4    N3   C2    118.53  3.000
 2ZI  CAJ   C4   C5    119.83  3.000
 2ZI  CAJ   C4   N3    118.11  3.000
 2ZI  C5    C4   N3    122.06  3.000
 2ZI  CAK   C5   C6    120.39  3.000
 2ZI  CAK   C5   C4    120.76  3.000
 2ZI  C6    C5   C4    118.84  3.000
 2ZI  O6    C6   C5    125.57  3.000
 2ZI  O6    C6   N1    121.02  3.000
 2ZI  C5    C6   N1    113.41  3.000
 2ZI  HAE   CAE  CAP   119.74  3.000
 2ZI  HAE   CAE  CAG   119.69  3.000
 2ZI  CAP   CAE  CAG   120.56  3.000
 2ZI  HAF   CAF  CAP   121.43  3.000
 2ZI  HAF   CAF  CAH   118.14  3.000
 2ZI  CAP   CAF  CAH   120.41  3.000
 2ZI  HAG   CAG  CAQ   121.29  3.000
 2ZI  HAG   CAG  CAE   118.83  3.000
 2ZI  CAQ   CAG  CAE   119.88  3.000
 2ZI  HAH   CAH  CAQ   121.15  3.000
 2ZI  HAH   CAH  CAF   118.85  3.000
 2ZI  CAQ   CAH  CAF   120.00  3.000
 2ZI  CAC   CAJ  CAI   121.59  3.000
 2ZI  CAC   CAJ  C4    118.08  3.000
 2ZI  CAI   CAJ  C4    120.33  3.000
 2ZI  HAK   CAK  CAD   120.81  3.000
 2ZI  HAK   CAK  C5    119.92  3.000
 2ZI  CAD   CAK  C5    119.27  3.000
 2ZI  CAF   CAP  CAE   119.17  3.000
 2ZI  CAF   CAP  C2    122.02  3.000
 2ZI  CAE   CAP  C2    118.81  3.000
 2ZI  CAU   CAQ  CAH   118.71  3.000
 2ZI  CAU   CAQ  CAG   121.31  3.000
 2ZI  CAH   CAQ  CAG   119.97  3.000
 2ZI  CAQ   CAU  FAD   111.62  3.000
 2ZI  CAQ   CAU  FAC   112.69  3.000
 2ZI  FAD   CAU  FAC   107.17  3.000
 2ZI  CAQ   CAU  FAB   111.42  3.000
 2ZI  FAD   CAU  FAB   106.55  3.000
 2ZI  FAC   CAU  FAB   107.05  3.000
 2ZI  HAC   CAC  CAD   118.99  3.000
 2ZI  HAC   CAC  CAJ   119.03  3.000
 2ZI  CAD   CAC  CAJ   121.99  3.000
 2ZI  HAD   CAD  CAC   119.68  3.000
 2ZI  HAD   CAD  CAK   120.25  3.000
 2ZI  CAC   CAD  CAK   120.07  3.000
 2ZI  HAI3  CAI  HAI2  108.08  3.000
 2ZI  HAI3  CAI  HAI1  106.70  3.000
 2ZI  HAI2  CAI  HAI1  108.26  3.000
 2ZI  HAI3  CAI  CAJ   111.24  3.000
 2ZI  HAI2  CAI  CAJ   110.82  3.000
 2ZI  HAI1  CAI  CAJ   111.56  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
 2ZI  CONST_01  CAD   CAK  C5   C4     0.00   0.0  0
 2ZI  CONST_02  CAD   CAC  CAJ  C4     0.00   0.0  0
 2ZI  CONST_03  CAC   CAJ  C4   C5     0.00   0.0  0
 2ZI  CONST_04  CAC   CAD  CAK  C5     0.00   0.0  0
 2ZI  CONST_05  CAH   CAQ  CAG  CAE    0.00   0.0  0
 2ZI  CONST_06  CAH   CAF  CAP  CAE    0.00   0.0  0
 2ZI  CONST_07  CAG   CAQ  CAH  CAF    0.00   0.0  0
 2ZI  CONST_08  CAG   CAE  CAP  CAF    0.00   0.0  0
 2ZI  CONST_09  CAK   C5   C4   CAJ    0.00   0.0  0
 2ZI  CONST_10  CAK   CAD  CAC  CAJ    0.00   0.0  0
 2ZI  CONST_11  CAQ   CAG  CAE  CAP    0.00   0.0  0
 2ZI  CONST_12  CAQ   CAH  CAF  CAP    0.00   0.0  0
 2ZI  CONST_13  CAG   CAE  CAP  C2   180.00   0.0  0
 2ZI  CONST_14  CAH   CAF  CAP  C2   180.00   0.0  0
 2ZI  CONST_15  C4    N3   C2   N1     0.00   0.0  0
 2ZI  CONST_16  C5    C6   N1   C2     0.00   0.0  0
 2ZI  CONST_17  C6    N1   C2   N3     0.00   0.0  0
 2ZI  CONST_18  CAP   C2   N3   C4   180.00   0.0  0
 2ZI  CONST_19  CAP   C2   N1   C6   180.00   0.0  0
 2ZI  CONST_20  CAI   CAJ  C4   N3     0.00   0.0  0
 2ZI  CONST_21  CAI   CAJ  C4   C5   180.00   0.0  0
 2ZI  CONST_22  CAU   CAQ  CAG  CAE  180.00   0.0  0
 2ZI  CONST_23  CAU   CAQ  CAH  CAF  180.00   0.0  0
 2ZI  CONST_24  CAD   CAC  CAJ  CAI  180.00   0.0  0
 2ZI  CONST_25  O6    C6   N1   C2   180.00   0.0  0
 2ZI  CONST_26  HAE   CAE  CAP  C2     0.00   0.0  0
 2ZI  CONST_27  HAF   CAF  CAP  C2     0.00   0.0  0
 2ZI  CONST_28  HAK   CAK  C5   C4   180.00   0.0  0
 2ZI  CONST_29  HAC   CAC  CAJ  C4   180.00   0.0  0
 2ZI  CONST_30  HAD   CAD  CAK  C5   180.00   0.0  0
 2ZI  CONST_31  HAH   CAH  CAQ  CAG  180.00   0.0  0
 2ZI  CONST_32  HAG   CAG  CAQ  CAH  180.00   0.0  0
 2ZI  CONST_33  H1    N1   C2   N3   180.00   0.0  0
 2ZI  Var_01    CAE   CAP  C2   N1   154.52  30.0  2
 2ZI  Var_02    CAG   CAQ  CAU  FAB  109.81  30.0  3
 2ZI  Var_03    HAI1  CAI  CAJ  C4    56.83  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
 2ZI  plan-1  C2   0.020
 2ZI  plan-1  CAE  0.020
 2ZI  plan-1  CAF  0.020
 2ZI  plan-1  CAG  0.020
 2ZI  plan-1  CAH  0.020
 2ZI  plan-1  CAP  0.020
 2ZI  plan-1  CAQ  0.020
 2ZI  plan-1  CAU  0.020
 2ZI  plan-1  HAE  0.020
 2ZI  plan-1  HAG  0.020
 2ZI  plan-1  HAF  0.020
 2ZI  plan-1  HAH  0.020
 2ZI  plan-2  N1   0.020
 2ZI  plan-2  C2   0.020
 2ZI  plan-2  N3   0.020
 2ZI  plan-2  C4   0.020
 2ZI  plan-2  C5   0.020
 2ZI  plan-2  C6   0.020
 2ZI  plan-2  O6   0.020
 2ZI  plan-2  CAJ  0.020
 2ZI  plan-2  CAK  0.020
 2ZI  plan-2  CAP  0.020
 2ZI  plan-2  CAC  0.020
 2ZI  plan-2  CAD  0.020
 2ZI  plan-2  H1   0.020
 2ZI  plan-2  HAK  0.020
 2ZI  plan-2  HAC  0.020
 2ZI  plan-2  HAD  0.020
 2ZI  plan-2  CAI  0.020

