# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 12:14:22 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
#
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
 06R  06R  2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one  ligand  30  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_06R
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
 06R  FAA   F  F     0  -0.312  -5.1868   0.2146  -1.2646
 06R  CAB   C  CT    0   1.057  -4.7289   0.1808  -0.0044
 06R  FAC   F  F     0  -0.304  -5.1663   1.2917   0.5965
 06R  FAD   F  F     0  -0.305  -5.3258  -0.8542   0.5954
 06R  CAE   C  CR6   0  -0.200  -3.2360   0.0697   0.0302
 06R  CAF   C  CR16  0  -0.254  -2.4497   1.2163   0.0366
 06R  CAG   C  CR16  0  -0.257  -1.0722   1.1081   0.0271
 06R  CAH   C  CR6   0   0.018  -0.4528  -0.1420   0.0086
 06R  CAI   C  CR16  0  -0.284  -1.2516  -1.2833  -0.0022
 06R  CAJ   C  CR16  0  -0.251  -2.6328  -1.1797   0.0072
 06R  CAK   C  CR6   0   0.529   1.0256  -0.1952   0.0054
 06R  NAL   N  N     0  -0.474   1.6906   0.9049   0.0218
 06R  CAM   C  CR66  0   0.272   3.0605   0.8416   0.0205
 06R  CAN   C  CR16  0  -0.318   3.7889   2.0394   0.0372
 06R  CAO   C  CR16  0  -0.237   5.1660   2.0097   0.0367
 06R  CAP   C  CR16  0  -0.258   5.8553   0.7917   0.0199
 06R  CAQ   C  CR16  0  -0.277   5.1543  -0.3944   0.0032
 06R  CAR   C  CR66  0  -0.103   3.7575  -0.3768   0.0031
 06R  CAS   C  CR6   0   0.537   2.9947  -1.6169  -0.0154
 06R  OAT   O  O     0  -0.447   3.4644  -2.7395  -0.0312
 06R  NAU   N  NR16  0  -0.746   1.6302  -1.4178  -0.0132
 06R  HAF   H  HCR6  0   0.281  -2.8965   2.2012   0.0526
 06R  HAG   H  HCR6  0   0.276  -0.4653   2.0019   0.0365
 06R  HAI   H  HCR6  0   0.261  -0.8364  -2.2820  -0.0171
 06R  HAJ   H  HCR6  0   0.285  -3.2224  -2.0862  -0.0000
 06R  HAN   H  HCR6  0   0.268   3.2500   2.9778   0.0509
 06R  HAO   H  HCR6  0   0.271   5.7221   2.9380   0.0495
 06R  HAP   H  HCR6  0   0.269   6.9367   0.7831   0.0199
 06R  HAQ   H  HCR6  0   0.270   5.6787  -1.3406  -0.0105
 06R  HNAU  H  HNR6  0   0.434   1.0697  -2.2581  -0.0255

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
 06R  FAA  CAB   single    1.341  0.020  1.341
 06R  CAB  FAC   single    1.337  0.020  1.337
 06R  CAB  FAD   single    1.337  0.020  1.337
 06R  CAB  CAE   single    1.497  0.020  1.497
 06R  CAE  CAF   aromatic  1.390  0.020  1.390
 06R  CAE  CAJ   aromatic  1.388  0.020  1.388
 06R  CAF  CAG   aromatic  1.382  0.020  1.382
 06R  CAG  CAH   aromatic  1.395  0.020  1.395
 06R  CAH  CAI   aromatic  1.393  0.020  1.393
 06R  CAH  CAK   single    1.479  0.020  1.479
 06R  CAI  CAJ   aromatic  1.385  0.020  1.385
 06R  CAK  NAL   double    1.286  0.020  1.286
 06R  CAK  NAU   single    1.364  0.020  1.364
 06R  NAL  CAM   single    1.371  0.020  1.371
 06R  CAM  CAN   aromatic  1.402  0.020  1.402
 06R  CAM  CAR   aromatic  1.404  0.020  1.404
 06R  CAN  CAO   aromatic  1.377  0.020  1.377
 06R  CAO  CAP   aromatic  1.400  0.020  1.400
 06R  CAP  CAQ   aromatic  1.378  0.020  1.378
 06R  CAQ  CAR   aromatic  1.397  0.020  1.397
 06R  CAR  CAS   single    1.456  0.020  1.456
 06R  CAS  OAT   double    1.217  0.020  1.217
 06R  CAS  NAU   single    1.379  0.020  1.379
 06R  CAF  HAF   single    0.930  0.020  1.080
 06R  CAG  HAG   single    0.930  0.020  1.080
 06R  CAI  HAI   single    0.930  0.020  1.080
 06R  CAJ  HAJ   single    0.930  0.020  1.080
 06R  CAN  HAN   single    0.930  0.020  1.080
 06R  CAO  HAO   single    0.930  0.020  1.080
 06R  CAP  HAP   single    0.930  0.020  1.080
 06R  CAQ  HAQ   single    0.930  0.020  1.080
 06R  NAU  HNAU  single    0.860  0.020  1.020

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
 06R  CAE   CAB  FAD  112.17  3.000
 06R  CAE   CAB  FAC  112.18  3.000
 06R  FAD   CAB  FAC  107.19  3.000
 06R  CAE   CAB  FAA  111.34  3.000
 06R  FAD   CAB  FAA  106.77  3.000
 06R  FAC   CAB  FAA  106.84  3.000
 06R  CAJ   CAE  CAF  119.79  3.000
 06R  CAJ   CAE  CAB  119.99  3.000
 06R  CAF   CAE  CAB  120.18  3.000
 06R  HAF   CAF  CAG  118.89  3.000
 06R  HAF   CAF  CAE  121.16  3.000
 06R  CAG   CAF  CAE  119.95  3.000
 06R  HAG   CAG  CAH  119.47  3.000
 06R  HAG   CAG  CAF  119.68  3.000
 06R  CAH   CAG  CAF  120.85  3.000
 06R  CAK   CAH  CAI  122.93  3.000
 06R  CAK   CAH  CAG  118.41  3.000
 06R  CAI   CAH  CAG  118.66  3.000
 06R  HAI   CAI  CAJ  116.87  3.000
 06R  HAI   CAI  CAH  122.44  3.000
 06R  CAJ   CAI  CAH  120.69  3.000
 06R  HAJ   CAJ  CAI  118.75  3.000
 06R  HAJ   CAJ  CAE  121.19  3.000
 06R  CAI   CAJ  CAE  120.06  3.000
 06R  NAU   CAK  NAL  122.54  3.000
 06R  NAU   CAK  CAH  118.37  3.000
 06R  NAL   CAK  CAH  119.09  3.000
 06R  CAM   NAL  CAK  118.50  3.000
 06R  CAR   CAM  CAN  118.93  3.000
 06R  CAR   CAM  NAL  122.42  3.000
 06R  CAN   CAM  NAL  118.65  3.000
 06R  HAN   CAN  CAO  121.10  3.000
 06R  HAN   CAN  CAM  118.84  3.000
 06R  CAO   CAN  CAM  120.06  3.000
 06R  HAO   CAO  CAP  119.58  3.000
 06R  HAO   CAO  CAN  119.68  3.000
 06R  CAP   CAO  CAN  120.74  3.000
 06R  HAP   CAP  CAQ  120.13  3.000
 06R  HAP   CAP  CAO  119.96  3.000
 06R  CAQ   CAP  CAO  119.91  3.000
 06R  HAQ   CAQ  CAR  119.72  3.000
 06R  HAQ   CAQ  CAP  120.42  3.000
 06R  CAR   CAQ  CAP  119.86  3.000
 06R  CAS   CAR  CAQ  120.87  3.000
 06R  CAS   CAR  CAM  118.64  3.000
 06R  CAQ   CAR  CAM  120.49  3.000
 06R  NAU   CAS  OAT  121.01  3.000
 06R  NAU   CAS  CAR  113.29  3.000
 06R  OAT   CAS  CAR  125.71  3.000
 06R  HNAU  NAU  CAS  115.39  3.000
 06R  HNAU  NAU  CAK  119.99  3.000
 06R  CAS   NAU  CAK  124.61  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
 06R  CONST_01  CAH   CAG  CAF  CAE    0.00   0.0  0
 06R  CONST_02  CAH   CAI  CAJ  CAE    0.00   0.0  0
 06R  CONST_03  CAI   CAJ  CAE  CAF    0.00   0.0  0
 06R  CONST_04  CAI   CAH  CAG  CAF    0.00   0.0  0
 06R  CONST_05  CAJ   CAE  CAF  CAG    0.00   0.0  0
 06R  CONST_06  CAJ   CAI  CAH  CAG    0.00   0.0  0
 06R  CONST_07  CAP   CAO  CAN  CAM    0.00   0.0  0
 06R  CONST_08  CAP   CAQ  CAR  CAM    0.00   0.0  0
 06R  CONST_09  CAQ   CAR  CAM  CAN    0.00   0.0  0
 06R  CONST_10  CAQ   CAP  CAO  CAN    0.00   0.0  0
 06R  CONST_11  CAR   CAM  CAN  CAO    0.00   0.0  0
 06R  CONST_12  CAR   CAQ  CAP  CAO    0.00   0.0  0
 06R  CONST_13  CAK   CAH  CAG  CAF  180.00   0.0  0
 06R  CONST_14  CAK   CAH  CAI  CAJ  180.00   0.0  0
 06R  CONST_15  CAM   NAL  CAK  CAH  180.00   0.0  0
 06R  CONST_16  CAS   NAU  CAK  CAH  180.00   0.0  0
 06R  CONST_17  CAR   CAS  NAU  CAK    0.00   0.0  0
 06R  CONST_18  CAS   NAU  CAK  NAL    0.00   0.0  0
 06R  CONST_19  NAU   CAK  NAL  CAM    0.00   0.0  0
 06R  CONST_20  CAG   CAF  CAE  CAB  180.00   0.0  0
 06R  CONST_21  CAI   CAJ  CAE  CAB  180.00   0.0  0
 06R  CONST_22  OAT   CAS  NAU  CAK  180.00   0.0  0
 06R  CONST_23  HAG   CAG  CAF  CAE  180.00   0.0  0
 06R  CONST_24  HAI   CAI  CAJ  CAE  180.00   0.0  0
 06R  CONST_25  HAJ   CAJ  CAE  CAF  180.00   0.0  0
 06R  CONST_26  HAF   CAF  CAG  CAH  180.00   0.0  0
 06R  CONST_27  HAN   CAN  CAM  NAL    0.00   0.0  0
 06R  CONST_28  HAO   CAO  CAN  CAM  180.00   0.0  0
 06R  CONST_29  HAQ   CAQ  CAR  CAM  180.00   0.0  0
 06R  CONST_30  HAP   CAP  CAO  CAN  180.00   0.0  0
 06R  CONST_31  HNAU  NAU  CAK  CAH    0.00   0.0  0
 06R  Var_01    NAL   CAK  CAH  CAG    0.10  30.0  2
 06R  Var_02    CAF   CAE  CAB  FAA   89.55  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
 06R  plan-1  CAB   0.020
 06R  plan-1  CAE   0.020
 06R  plan-1  CAF   0.020
 06R  plan-1  CAG   0.020
 06R  plan-1  CAH   0.020
 06R  plan-1  CAI   0.020
 06R  plan-1  CAJ   0.020
 06R  plan-1  CAK   0.020
 06R  plan-1  HAF   0.020
 06R  plan-1  HAG   0.020
 06R  plan-1  HAI   0.020
 06R  plan-1  HAJ   0.020
 06R  plan-2  CAH   0.020
 06R  plan-2  CAK   0.020
 06R  plan-2  NAL   0.020
 06R  plan-2  CAM   0.020
 06R  plan-2  CAN   0.020
 06R  plan-2  CAO   0.020
 06R  plan-2  CAP   0.020
 06R  plan-2  CAQ   0.020
 06R  plan-2  CAR   0.020
 06R  plan-2  CAS   0.020
 06R  plan-2  OAT   0.020
 06R  plan-2  NAU   0.020
 06R  plan-2  HAN   0.020
 06R  plan-2  HAO   0.020
 06R  plan-2  HAP   0.020
 06R  plan-2  HAQ   0.020
 06R  plan-2  HNAU  0.020

