# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:00:27 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N
#
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
 27F  27F  4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzonitrile  ligand  28  19  .  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_27F
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
 27F  CAB  C  CR6   0   0.543   2.0590  -1.5940  -0.2850
 27F  OAA  O  O     0  -0.446   2.4982  -2.7114  -0.4806
 27F  CAK  C  CR66  0  -0.104   2.8559  -0.3906  -0.0813
 27F  CAJ  C  CR16  0  -0.275   4.2518  -0.4484  -0.0931
 27F  CAI  C  CR16  0  -0.257   4.9885   0.7015   0.0898
 27F  CAH  C  CR16  0  -0.236   4.3366   1.9241   0.2861
 27F  CAG  C  CR16  0  -0.320   2.9608   1.9942   0.2982
 27F  CAF  C  CR66  0   0.264   2.1968   0.8339   0.1131
 27F  CAD  C  CR6   0   0.485   0.1388  -0.1340  -0.0361
 27F  CAL  C  CR6   0   0.035  -1.3351  -0.0575  -0.0054
 27F  CAQ  C  CR16  0  -0.283  -2.1130  -1.1364   0.4102
 27F  CAP  C  CR16  0  -0.221  -3.4923  -1.0351   0.4390
 27F  CAO  C  CR6   0   0.005  -4.1012   0.1532   0.0434
 27F  CAR  C  CSP   0   0.062  -5.5247   0.2604   0.0624
 27F  NAS  N  NS    0  -0.242  -6.6730   0.3495   0.0767
 27F  CAN  C  CR16  0  -0.223  -3.3307   1.2401  -0.3701
 27F  N    N  NR16  0  -0.724   0.7007  -1.3580  -0.2503
 27F  CAM  C  CR16  0  -0.257  -1.9542   1.1325  -0.3868
 27F  N1   N  N     0  -0.463   0.8272   0.9365   0.1372
 27F  H    H  HNR6  0   0.434   0.1041  -2.1530  -0.4415
 27F  HAJ  H  HCR6  0   0.271   4.7473  -1.3976  -0.2487
 27F  HAI  H  HCR6  0   0.269   6.0692   0.6610   0.0822
 27F  HAH  H  HCR6  0   0.272   4.9197   2.8240   0.4317
 27F  HAG  H  HCR6  0   0.269   2.4515   2.9364   0.4531
 27F  HAM  H  HCR6  0   0.279  -1.3550   1.9726  -0.7082
 27F  HAQ  H  HCR6  0   0.281  -1.6595  -2.0599   0.7453
 27F  HAN  H  HCR6  0   0.290  -3.8069   2.1597  -0.6804
 27F  HAP  H  HCR6  0   0.292  -4.0893  -1.8727   0.7715

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
 27F  CAB  OAA  double    1.216  0.020  1.216
 27F  CAB  CAK  single    1.458  0.020  1.458
 27F  CAB  N    single    1.379  0.020  1.379
 27F  CAK  CAJ  aromatic  1.397  0.020  1.397
 27F  CAK  CAF  aromatic  1.404  0.020  1.404
 27F  CAJ  CAI  aromatic  1.378  0.020  1.378
 27F  CAI  CAH  aromatic  1.399  0.020  1.399
 27F  CAH  CAG  aromatic  1.378  0.020  1.378
 27F  CAG  CAF  aromatic  1.402  0.020  1.402
 27F  CAF  N1   single    1.374  0.020  1.374
 27F  CAD  CAL  single    1.476  0.020  1.476
 27F  CAD  N    single    1.364  0.020  1.364
 27F  CAD  N1   double    1.284  0.020  1.284
 27F  CAL  CAM  aromatic  1.395  0.020  1.395
 27F  CAL  CAQ  aromatic  1.394  0.020  1.394
 27F  CAM  CAN  aromatic  1.381  0.020  1.381
 27F  CAN  CAO  aromatic  1.395  0.020  1.395
 27F  CAO  CAR  single    1.428  0.020  1.428
 27F  CAO  CAP  aromatic  1.393  0.020  1.393
 27F  CAR  NAS  triple    1.152  0.020  1.152
 27F  CAP  CAQ  aromatic  1.383  0.020  1.383
 27F  N    H    single    0.860  0.020  1.020
 27F  CAJ  HAJ  single    0.930  0.020  1.080
 27F  CAI  HAI  single    0.930  0.020  1.080
 27F  CAH  HAH  single    0.930  0.020  1.080
 27F  CAG  HAG  single    0.930  0.020  1.080
 27F  CAM  HAM  single    0.930  0.020  1.080
 27F  CAQ  HAQ  single    0.930  0.020  1.080
 27F  CAN  HAN  single    0.930  0.020  1.080
 27F  CAP  HAP  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
 27F  N    CAB  CAK  113.18  3.000
 27F  N    CAB  OAA  121.12  3.000
 27F  CAK  CAB  OAA  125.70  3.000
 27F  CAF  CAK  CAJ  120.41  3.000
 27F  CAF  CAK  CAB  118.86  3.000
 27F  CAJ  CAK  CAB  120.72  3.000
 27F  HAJ  CAJ  CAI  120.42  3.000
 27F  HAJ  CAJ  CAK  119.67  3.000
 27F  CAI  CAJ  CAK  119.90  3.000
 27F  HAI  CAI  CAH  119.95  3.000
 27F  HAI  CAI  CAJ  120.14  3.000
 27F  CAH  CAI  CAJ  119.91  3.000
 27F  HAH  CAH  CAG  119.64  3.000
 27F  HAH  CAH  CAI  119.63  3.000
 27F  CAG  CAH  CAI  120.72  3.000
 27F  HAG  CAG  CAF  118.89  3.000
 27F  HAG  CAG  CAH  121.04  3.000
 27F  CAF  CAG  CAH  120.07  3.000
 27F  N1   CAF  CAG  118.64  3.000
 27F  N1   CAF  CAK  122.38  3.000
 27F  CAG  CAF  CAK  118.97  3.000
 27F  N1   CAD  N    123.25  3.000
 27F  N1   CAD  CAL  119.28  3.000
 27F  N    CAD  CAL  117.46  3.000
 27F  CAM  CAL  CAQ  119.63  3.000
 27F  CAQ  CAL  CAD  121.56  3.000
 27F  CAM  CAL  CAD  118.80  3.000
 27F  HAQ  CAQ  CAP  118.29  3.000
 27F  HAQ  CAQ  CAL  121.28  3.000
 27F  CAP  CAQ  CAL  120.40  3.000
 27F  HAP  CAP  CAO  120.46  3.000
 27F  HAP  CAP  CAQ  120.03  3.000
 27F  CAO  CAP  CAQ  119.51  3.000
 27F  CAN  CAO  CAR  119.74  3.000
 27F  CAR  CAO  CAP  119.76  3.000
 27F  CAN  CAO  CAP  120.50  3.000
 27F  NAS  CAR  CAO  180.00  3.000
 27F  HAN  CAN  CAM  120.13  3.000
 27F  HAN  CAN  CAO  120.30  3.000
 27F  CAM  CAN  CAO  119.57  3.000
 27F  H    N    CAD  119.46  3.000
 27F  H    N    CAB  116.19  3.000
 27F  CAD  N    CAB  124.29  3.000
 27F  HAM  CAM  CAN  119.72  3.000
 27F  HAM  CAM  CAL  119.90  3.000
 27F  CAN  CAM  CAL  120.38  3.000
 27F  CAD  N1   CAF  118.02  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
 27F  CONST_01  CAH  CAI  CAJ  CAK    0.00   0.0  0
 27F  CONST_02  CAH  CAG  CAF  CAK    0.00   0.0  0
 27F  CONST_03  CAG  CAF  CAK  CAJ    0.00   0.0  0
 27F  CONST_04  CAG  CAH  CAI  CAJ    0.00   0.0  0
 27F  CONST_05  CAF  CAK  CAJ  CAI    0.00   0.0  0
 27F  CONST_06  CAF  CAG  CAH  CAI    0.00   0.0  0
 27F  CONST_07  CAO  CAN  CAM  CAL    0.00   0.0  0
 27F  CONST_08  CAO  CAP  CAQ  CAL    0.00   0.0  0
 27F  CONST_09  CAN  CAM  CAL  CAQ    0.00   0.0  0
 27F  CONST_10  CAN  CAO  CAP  CAQ    0.00   0.0  0
 27F  CONST_11  CAM  CAN  CAO  CAP    0.00   0.0  0
 27F  CONST_12  CAM  CAL  CAQ  CAP    0.00   0.0  0
 27F  CONST_13  CAN  CAM  CAL  CAD  180.00   0.0  0
 27F  CONST_14  CAP  CAQ  CAL  CAD  180.00   0.0  0
 27F  CONST_15  CAL  CAD  N    CAB  180.00   0.0  0
 27F  CONST_16  N1   CAD  N    CAB    0.00   0.0  0
 27F  CONST_17  CAD  N    CAB  CAK    0.00   0.0  0
 27F  CONST_18  CAL  CAD  N1   CAF  180.00   0.0  0
 27F  CONST_19  N    CAD  N1   CAF    0.00   0.0  0
 27F  CONST_20  CAR  CAO  CAP  CAQ  180.00   0.0  0
 27F  CONST_21  CAM  CAN  CAO  CAR  180.00   0.0  0
 27F  CONST_22  CAD  N    CAB  OAA  180.00   0.0  0
 27F  CONST_23  HAJ  CAJ  CAK  CAB    0.00   0.0  0
 27F  CONST_24  HAI  CAI  CAJ  CAK  180.00   0.0  0
 27F  CONST_25  HAG  CAG  CAF  CAK  180.00   0.0  0
 27F  CONST_26  HAH  CAH  CAI  CAJ  180.00   0.0  0
 27F  CONST_27  HAM  CAM  CAL  CAD    0.00   0.0  0
 27F  CONST_28  HAQ  CAQ  CAL  CAD    0.00   0.0  0
 27F  CONST_29  HAN  CAN  CAM  CAL  180.00   0.0  0
 27F  CONST_30  HAP  CAP  CAQ  CAL  180.00   0.0  0
 27F  CONST_31  H    N    CAB  CAK  180.00   0.0  0
 27F  Var_01    N    CAD  CAL  CAQ   29.29  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
 27F  plan-1  CAD  0.020
 27F  plan-1  CAL  0.020
 27F  plan-1  CAQ  0.020
 27F  plan-1  CAP  0.020
 27F  plan-1  CAO  0.020
 27F  plan-1  CAR  0.020
 27F  plan-1  NAS  0.020
 27F  plan-1  CAN  0.020
 27F  plan-1  CAM  0.020
 27F  plan-1  HAM  0.020
 27F  plan-1  HAQ  0.020
 27F  plan-1  HAN  0.020
 27F  plan-1  HAP  0.020
 27F  plan-2  CAB  0.020
 27F  plan-2  OAA  0.020
 27F  plan-2  CAK  0.020
 27F  plan-2  CAJ  0.020
 27F  plan-2  CAI  0.020
 27F  plan-2  CAH  0.020
 27F  plan-2  CAG  0.020
 27F  plan-2  CAF  0.020
 27F  plan-2  CAD  0.020
 27F  plan-2  CAL  0.020
 27F  plan-2  N    0.020
 27F  plan-2  N1   0.020
 27F  plan-2  H    0.020
 27F  plan-2  HAJ  0.020
 27F  plan-2  HAI  0.020
 27F  plan-2  HAH  0.020
 27F  plan-2  HAG  0.020

