# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 00:54:42 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 8-oxidanyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc2C(=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
 IY5  IY5  8-oxidanyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one  ligand  31  22  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IY5
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
 IY5  CAN  C  CR16  0  -0.255  -1.1694  -0.9932   0.3190
 IY5  CAO  C  CR16  0  -0.256  -2.5426  -1.1462   0.2899
 IY5  CAP  C  CR6   0  -0.196  -3.3542  -0.0754  -0.0710
 IY5  CAS  C  CT    0   1.056  -4.8431  -0.2370  -0.0553
 IY5  FAU  F  F     0  -0.312  -5.3418  -0.0416   1.1743
 IY5  FAV  F  F     0  -0.303  -5.4575   0.6301  -0.8655
 IY5  FAT  F  F     0  -0.306  -5.2185  -1.4640  -0.4326
 IY5  CAQ  C  CR16  0  -0.258  -2.7843   1.1471  -0.3967
 IY5  CAR  C  CR16  0  -0.281  -1.4077   1.2997  -0.3597
 IY5  CAM  C  CR6   0   0.029  -0.5885   0.2331   0.0000
 IY5  CAI  C  CR6   0   0.510   0.8799   0.3584   0.0369
 IY5  NAH  N  N     0  -0.499   1.6135  -0.6825  -0.1368
 IY5  CAG  C  CR66  0   0.169   2.9730  -0.5254  -0.1018
 IY5  CAB  C  CR6   0   0.304   3.7504  -1.6871  -0.2901
 IY5  OAA  O  OH1   0  -0.619   3.1486  -2.8666  -0.4837
 IY5  CAC  C  CR16  0  -0.344   5.1286  -1.5900  -0.2714
 IY5  CAD  C  CR16  0  -0.251   5.7430  -0.3518  -0.0682
 IY5  CAE  C  CR16  0  -0.315   4.9982   0.7950   0.1168
 IY5  CAF  C  CR66  0  -0.078   3.6058   0.7052   0.0982
 IY5  CAK  C  CR6   0   0.543   2.7617   1.8772   0.3011
 IY5  OAL  O  O     0  -0.443   3.1597   3.0081   0.5031
 IY5  NAJ  N  NR16  0  -0.731   1.4107   1.5949   0.2587
 IY5  HAN  H  HCR6  0   0.275  -0.5446  -1.8290   0.6011
 IY5  HAO  H  HCR6  0   0.283  -2.9673  -2.1054   0.5532
 IY5  HAQ  H  HCR6  0   0.284  -3.3932   1.9913  -0.6889
 IY5  HAR  H  HCR6  0   0.276  -0.9937   2.2580  -0.6453
 IY5  HAJ  H  HNR6  0   0.435   0.7906   2.3723   0.4478
 IY5  HAA  H  HOH1  0   0.474   2.1894  -2.7215  -0.4655
 IY5  HAC  H  HCR6  0   0.277   5.7304  -2.4782  -0.4164
 IY5  HAD  H  HCR6  0   0.269   6.8233  -0.2997  -0.0578
 IY5  HAE  H  HCR6  0   0.266   5.4805   1.7493   0.2766

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
 IY5  CAN  CAO  aromatic  1.382  0.020  1.382
 IY5  CAN  CAM  aromatic  1.394  0.020  1.394
 IY5  CAO  CAP  aromatic  1.391  0.020  1.391
 IY5  CAP  CAS  single    1.498  0.020  1.498
 IY5  CAP  CAQ  aromatic  1.388  0.020  1.388
 IY5  CAS  FAU  single    1.341  0.020  1.341
 IY5  CAS  FAV  single    1.336  0.020  1.336
 IY5  CAS  FAT  single    1.337  0.020  1.337
 IY5  CAQ  CAR  aromatic  1.386  0.020  1.386
 IY5  CAR  CAM  aromatic  1.392  0.020  1.392
 IY5  CAM  CAI  single    1.474  0.020  1.474
 IY5  CAI  NAH  double    1.285  0.020  1.285
 IY5  CAI  NAJ  single    1.364  0.020  1.364
 IY5  NAH  CAG  single    1.369  0.020  1.369
 IY5  CAG  CAB  aromatic  1.410  0.020  1.410
 IY5  CAG  CAF  aromatic  1.398  0.020  1.398
 IY5  CAB  OAA  single    1.338  0.020  1.338
 IY5  CAB  CAC  aromatic  1.382  0.020  1.382
 IY5  CAC  CAD  aromatic  1.397  0.020  1.397
 IY5  CAD  CAE  aromatic  1.380  0.020  1.380
 IY5  CAE  CAF  aromatic  1.395  0.020  1.395
 IY5  CAF  CAK  single    1.458  0.020  1.458
 IY5  CAK  OAL  double    1.216  0.020  1.216
 IY5  CAK  NAJ  single    1.381  0.020  1.381
 IY5  CAN  HAN  single    0.930  0.020  1.080
 IY5  CAO  HAO  single    0.930  0.020  1.080
 IY5  CAQ  HAQ  single    0.930  0.020  1.080
 IY5  CAR  HAR  single    0.930  0.020  1.080
 IY5  NAJ  HAJ  single    0.860  0.020  1.020
 IY5  OAA  HAA  single    0.850  0.020  0.980
 IY5  CAC  HAC  single    0.930  0.020  1.080
 IY5  CAD  HAD  single    0.930  0.020  1.080
 IY5  CAE  HAE  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
 IY5  HAN  CAN  CAM  119.94  3.000
 IY5  HAN  CAN  CAO  119.62  3.000
 IY5  CAM  CAN  CAO  120.44  3.000
 IY5  HAO  CAO  CAP  121.11  3.000
 IY5  HAO  CAO  CAN  118.90  3.000
 IY5  CAP  CAO  CAN  119.99  3.000
 IY5  CAQ  CAP  CAS  120.38  3.000
 IY5  CAQ  CAP  CAO  119.96  3.000
 IY5  CAS  CAP  CAO  119.62  3.000
 IY5  FAT  CAS  FAV  107.17  3.000
 IY5  FAT  CAS  FAU  106.73  3.000
 IY5  FAV  CAS  FAU  106.88  3.000
 IY5  FAT  CAS  CAP  112.03  3.000
 IY5  FAV  CAS  CAP  112.38  3.000
 IY5  FAU  CAS  CAP  111.31  3.000
 IY5  HAQ  CAQ  CAR  118.74  3.000
 IY5  HAQ  CAQ  CAP  121.34  3.000
 IY5  CAR  CAQ  CAP  119.92  3.000
 IY5  HAR  CAR  CAM  121.43  3.000
 IY5  HAR  CAR  CAQ  118.07  3.000
 IY5  CAM  CAR  CAQ  120.47  3.000
 IY5  CAI  CAM  CAR  121.83  3.000
 IY5  CAI  CAM  CAN  118.96  3.000
 IY5  CAR  CAM  CAN  119.20  3.000
 IY5  NAJ  CAI  NAH  122.29  3.000
 IY5  NAJ  CAI  CAM  117.96  3.000
 IY5  NAH  CAI  CAM  119.76  3.000
 IY5  CAG  NAH  CAI  118.06  3.000
 IY5  CAF  CAG  CAB  119.65  3.000
 IY5  CAF  CAG  NAH  123.65  3.000
 IY5  CAB  CAG  NAH  116.71  3.000
 IY5  CAC  CAB  OAA  120.82  3.000
 IY5  CAC  CAB  CAG  119.35  3.000
 IY5  OAA  CAB  CAG  119.83  3.000
 IY5  HAA  OAA  CAB  108.06  3.000
 IY5  HAC  CAC  CAD  120.14  3.000
 IY5  HAC  CAC  CAB  119.67  3.000
 IY5  CAD  CAC  CAB  120.19  3.000
 IY5  HAD  CAD  CAE  119.85  3.000
 IY5  HAD  CAD  CAC  118.90  3.000
 IY5  CAE  CAD  CAC  121.24  3.000
 IY5  HAE  CAE  CAF  120.26  3.000
 IY5  HAE  CAE  CAD  120.83  3.000
 IY5  CAF  CAE  CAD  118.91  3.000
 IY5  CAK  CAF  CAE  121.60  3.000
 IY5  CAK  CAF  CAG  117.73  3.000
 IY5  CAE  CAF  CAG  120.67  3.000
 IY5  NAJ  CAK  OAL  121.04  3.000
 IY5  NAJ  CAK  CAF  113.43  3.000
 IY5  OAL  CAK  CAF  125.53  3.000
 IY5  HAJ  NAJ  CAK  115.89  3.000
 IY5  HAJ  NAJ  CAI  119.23  3.000
 IY5  CAK  NAJ  CAI  124.83  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
 IY5  CONST_01  CAQ  CAP  CAO  CAN    0.00   0.0  0
 IY5  CONST_02  CAQ  CAR  CAM  CAN    0.00   0.0  0
 IY5  CONST_03  CAR  CAM  CAN  CAO    0.00   0.0  0
 IY5  CONST_04  CAR  CAQ  CAP  CAO    0.00   0.0  0
 IY5  CONST_05  CAM  CAN  CAO  CAP    0.00   0.0  0
 IY5  CONST_06  CAM  CAR  CAQ  CAP    0.00   0.0  0
 IY5  CONST_07  CAD  CAC  CAB  CAG    0.00   0.0  0
 IY5  CONST_08  CAD  CAE  CAF  CAG    0.00   0.0  0
 IY5  CONST_09  CAE  CAF  CAG  CAB    0.00   0.0  0
 IY5  CONST_10  CAE  CAD  CAC  CAB    0.00   0.0  0
 IY5  CONST_11  CAF  CAG  CAB  CAC    0.00   0.0  0
 IY5  CONST_12  CAF  CAE  CAD  CAC    0.00   0.0  0
 IY5  CONST_13  CAI  CAM  CAN  CAO  180.00   0.0  0
 IY5  CONST_14  CAI  CAM  CAR  CAQ  180.00   0.0  0
 IY5  CONST_15  CAG  NAH  CAI  CAM  180.00   0.0  0
 IY5  CONST_16  CAK  NAJ  CAI  CAM  180.00   0.0  0
 IY5  CONST_17  CAF  CAK  NAJ  CAI    0.00   0.0  0
 IY5  CONST_18  CAK  NAJ  CAI  NAH    0.00   0.0  0
 IY5  CONST_19  NAJ  CAI  NAH  CAG    0.00   0.0  0
 IY5  CONST_20  CAS  CAP  CAO  CAN  180.00   0.0  0
 IY5  CONST_21  CAR  CAQ  CAP  CAS  180.00   0.0  0
 IY5  CONST_22  OAA  CAB  CAG  NAH    0.00   0.0  0
 IY5  CONST_23  CAF  CAG  CAB  OAA  180.00   0.0  0
 IY5  CONST_24  CAD  CAC  CAB  OAA  180.00   0.0  0
 IY5  CONST_25  OAL  CAK  NAJ  CAI  180.00   0.0  0
 IY5  CONST_26  HAR  CAR  CAM  CAN  180.00   0.0  0
 IY5  CONST_27  HAQ  CAQ  CAP  CAO  180.00   0.0  0
 IY5  CONST_28  HAN  CAN  CAO  CAP  180.00   0.0  0
 IY5  CONST_29  HAO  CAO  CAP  CAQ  180.00   0.0  0
 IY5  CONST_30  HAC  CAC  CAB  CAG  180.00   0.0  0
 IY5  CONST_31  HAE  CAE  CAF  CAG  180.00   0.0  0
 IY5  CONST_32  HAD  CAD  CAC  CAB  180.00   0.0  0
 IY5  CONST_33  HAJ  NAJ  CAI  CAM    0.00   0.0  0
 IY5  Var_01    NAH  CAI  CAM  CAN   25.78  30.0  2
 IY5  Var_02    FAU  CAS  CAP  CAO   83.73  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
 IY5  plan-1  CAN  0.020
 IY5  plan-1  CAO  0.020
 IY5  plan-1  CAP  0.020
 IY5  plan-1  CAS  0.020
 IY5  plan-1  CAQ  0.020
 IY5  plan-1  CAR  0.020
 IY5  plan-1  CAM  0.020
 IY5  plan-1  CAI  0.020
 IY5  plan-1  HAN  0.020
 IY5  plan-1  HAO  0.020
 IY5  plan-1  HAQ  0.020
 IY5  plan-1  HAR  0.020
 IY5  plan-2  CAM  0.020
 IY5  plan-2  CAI  0.020
 IY5  plan-2  NAH  0.020
 IY5  plan-2  CAG  0.020
 IY5  plan-2  CAB  0.020
 IY5  plan-2  OAA  0.020
 IY5  plan-2  CAC  0.020
 IY5  plan-2  CAD  0.020
 IY5  plan-2  CAE  0.020
 IY5  plan-2  CAF  0.020
 IY5  plan-2  CAK  0.020
 IY5  plan-2  OAL  0.020
 IY5  plan-2  NAJ  0.020
 IY5  plan-2  HAJ  0.020
 IY5  plan-2  HAC  0.020
 IY5  plan-2  HAD  0.020
 IY5  plan-2  HAE  0.020

