# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 15:02:27 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 8-methoxy-2-(4-methylphenyl)-3H-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2C(=O)NC(=Nc12)c3ccc(C)cc3
#
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
 BJ4  BJ4  8-methoxy-2-(4-methylphenyl)-3H-quinazolin-4-one  ligand  34  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BJ4
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
 BJ4  CAA   C  CH3   0  -0.440   3.1037   3.4677  -0.1900
 BJ4  OAB   O  O2    0  -0.450   2.1894   2.3893  -0.1388
 BJ4  CAC   C  CR6   0   0.325   2.6764   1.1439  -0.0824
 BJ4  CAD   C  CR16  0  -0.388   4.0207   0.8192  -0.0845
 BJ4  CAE   C  CR16  0  -0.248   4.4331  -0.5167  -0.0171
 BJ4  CAF   C  CR16  0  -0.311   3.5147  -1.5362   0.0578
 BJ4  CAG   C  CR66  0  -0.090   2.1528  -1.2200   0.0606
 BJ4  CAH   C  CR66  0   0.174   1.7109   0.1066  -0.0134
 BJ4  NAI   N  N     0  -0.453   0.3871   0.4499  -0.0301
 BJ4  CAJ   C  CR6   0   0.500  -0.4896  -0.4884   0.0534
 BJ4  NAK   N  NR16  0  -0.733  -0.1424  -1.8047   0.1626
 BJ4  CAL   C  CR6   0   0.537   1.1510  -2.2739   0.1612
 BJ4  OAM   O  O     0  -0.453   1.3879  -3.4654   0.2506
 BJ4  CAN   C  CR6   0  -0.003  -1.9239  -0.1534   0.0329
 BJ4  CAO   C  CR16  0  -0.257  -2.3150   1.1618   0.2899
 BJ4  CAP   C  CR16  0  -0.280  -3.6518   1.5136   0.2770
 BJ4  CAQ   C  CR6   0   0.098  -4.6447   0.5727   0.0018
 BJ4  CAR   C  CH3   0  -0.722  -6.0899   0.9672  -0.0401
 BJ4  CAS   C  CR16  0  -0.281  -4.2488  -0.7363  -0.2587
 BJ4  CAT   C  CR16  0  -0.286  -2.9110  -1.0980  -0.2453
 BJ4  HAA   H  HCH3  0   0.232   3.7467   3.4990   0.6931
 BJ4  HAAA  H  HCH3  0   0.232   3.7302   3.4301  -1.0847
 BJ4  HAAB  H  HCH3  0   0.262   2.5065   4.3754  -0.2192
 BJ4  HAD   H  HCR6  0   0.292   4.7777   1.5892  -0.1372
 BJ4  HAE   H  HCR6  0   0.267   5.4922  -0.7360  -0.0216
 BJ4  HAF   H  HCR6  0   0.263   3.8321  -2.5681   0.1152
 BJ4  HNAK  H  HNR6  0   0.431  -0.8641  -2.5035   0.2790
 BJ4  HAO   H  HCR6  0   0.260  -1.5622   1.9070   0.5074
 BJ4  HAP   H  HCR6  0   0.256  -3.9305   2.5383   0.4910
 BJ4  HAR   H  HCH3  0   0.255  -6.3583   1.3384  -1.0314
 BJ4  HARA  H  HCH3  0   0.248  -6.7429   0.1232   0.1781
 BJ4  HARB  H  HCH3  0   0.248  -6.3088   1.7617   0.6724
 BJ4  HAS   H  HCR6  0   0.258  -4.9951  -1.4898  -0.4790
 BJ4  HAT   H  HCR6  0   0.256  -2.6638  -2.1264  -0.4780

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
 BJ4  CAA  OAB   single    1.415  0.020  1.415
 BJ4  OAB  CAC   single    1.338  0.020  1.338
 BJ4  CAC  CAD   aromatic  1.383  0.020  1.383
 BJ4  CAC  CAH   aromatic  1.419  0.020  1.419
 BJ4  CAD  CAE   aromatic  1.400  0.020  1.400
 BJ4  CAE  CAF   aromatic  1.374  0.020  1.374
 BJ4  CAF  CAG   aromatic  1.398  0.020  1.398
 BJ4  CAG  CAH   aromatic  1.400  0.020  1.400
 BJ4  CAG  CAL   single    1.458  0.020  1.458
 BJ4  CAH  NAI   single    1.368  0.020  1.368
 BJ4  NAI  CAJ   double    1.287  0.020  1.287
 BJ4  CAJ  NAK   single    1.366  0.020  1.366
 BJ4  CAJ  CAN   single    1.473  0.020  1.473
 BJ4  NAK  CAL   single    1.376  0.020  1.376
 BJ4  CAL  OAM   double    1.218  0.020  1.218
 BJ4  CAN  CAO   aromatic  1.396  0.020  1.396
 BJ4  CAN  CAT   aromatic  1.394  0.020  1.394
 BJ4  CAO  CAP   aromatic  1.382  0.020  1.382
 BJ4  CAP  CAQ   aromatic  1.395  0.020  1.395
 BJ4  CAQ  CAR   single    1.499  0.020  1.499
 BJ4  CAQ  CAS   aromatic  1.392  0.020  1.392
 BJ4  CAS  CAT   aromatic  1.386  0.020  1.386
 BJ4  CAA  HAA   single    0.970  0.020  1.090
 BJ4  CAA  HAAA  single    0.970  0.020  1.090
 BJ4  CAA  HAAB  single    0.970  0.020  1.090
 BJ4  CAD  HAD   single    0.930  0.020  1.080
 BJ4  CAE  HAE   single    0.930  0.020  1.080
 BJ4  CAF  HAF   single    0.930  0.020  1.080
 BJ4  NAK  HNAK  single    0.860  0.020  1.020
 BJ4  CAO  HAO   single    0.930  0.020  1.080
 BJ4  CAP  HAP   single    0.930  0.020  1.080
 BJ4  CAR  HAR   single    0.970  0.020  1.090
 BJ4  CAR  HARA  single    0.970  0.020  1.090
 BJ4  CAR  HARB  single    0.970  0.020  1.090
 BJ4  CAS  HAS   single    0.930  0.020  1.080
 BJ4  CAT  HAT   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
 BJ4  HAAB  CAA  HAAA  108.77  3.000
 BJ4  HAAB  CAA  HAA   108.73  3.000
 BJ4  HAAA  CAA  HAA   108.98  3.000
 BJ4  HAAB  CAA  OAB   106.40  3.000
 BJ4  HAAA  CAA  OAB   111.95  3.000
 BJ4  HAA   CAA  OAB   111.89  3.000
 BJ4  CAC   OAB  CAA   118.40  3.000
 BJ4  CAH   CAC  CAD   119.33  3.000
 BJ4  CAH   CAC  OAB   115.77  3.000
 BJ4  CAD   CAC  OAB   124.90  3.000
 BJ4  HAD   CAD  CAE   118.41  3.000
 BJ4  HAD   CAD  CAC   120.90  3.000
 BJ4  CAE   CAD  CAC   120.69  3.000
 BJ4  HAE   CAE  CAF   120.28  3.000
 BJ4  HAE   CAE  CAD   118.80  3.000
 BJ4  CAF   CAE  CAD   120.91  3.000
 BJ4  HAF   CAF  CAG   120.12  3.000
 BJ4  HAF   CAF  CAE   120.98  3.000
 BJ4  CAG   CAF  CAE   118.91  3.000
 BJ4  CAL   CAG  CAH   118.15  3.000
 BJ4  CAL   CAG  CAF   120.41  3.000
 BJ4  CAH   CAG  CAF   121.44  3.000
 BJ4  NAI   CAH  CAG   122.95  3.000
 BJ4  NAI   CAH  CAC   118.33  3.000
 BJ4  CAG   CAH  CAC   118.72  3.000
 BJ4  CAJ   NAI  CAH   118.39  3.000
 BJ4  CAN   CAJ  NAK   117.89  3.000
 BJ4  CAN   CAJ  NAI   119.78  3.000
 BJ4  NAK   CAJ  NAI   122.33  3.000
 BJ4  HNAK  NAK  CAL   115.81  3.000
 BJ4  HNAK  NAK  CAJ   119.59  3.000
 BJ4  CAL   NAK  CAJ   124.58  3.000
 BJ4  OAM   CAL  NAK   121.09  3.000
 BJ4  OAM   CAL  CAG   125.36  3.000
 BJ4  NAK   CAL  CAG   113.55  3.000
 BJ4  CAT   CAN  CAO   118.47  3.000
 BJ4  CAT   CAN  CAJ   122.55  3.000
 BJ4  CAO   CAN  CAJ   118.98  3.000
 BJ4  HAO   CAO  CAP   119.98  3.000
 BJ4  HAO   CAO  CAN   119.42  3.000
 BJ4  CAP   CAO  CAN   120.60  3.000
 BJ4  HAP   CAP  CAQ   119.59  3.000
 BJ4  HAP   CAP  CAO   119.19  3.000
 BJ4  CAQ   CAP  CAO   121.22  3.000
 BJ4  CAS   CAQ  CAR   121.10  3.000
 BJ4  CAS   CAQ  CAP   117.94  3.000
 BJ4  CAR   CAQ  CAP   120.95  3.000
 BJ4  HARB  CAR  HARA  108.28  3.000
 BJ4  HARB  CAR  HAR   107.24  3.000
 BJ4  HARA  CAR  HAR   107.33  3.000
 BJ4  HARB  CAR  CAQ   111.56  3.000
 BJ4  HARA  CAR  CAQ   111.63  3.000
 BJ4  HAR   CAR  CAQ   110.60  3.000
 BJ4  HAS   CAS  CAT   119.05  3.000
 BJ4  HAS   CAS  CAQ   119.75  3.000
 BJ4  CAT   CAS  CAQ   121.20  3.000
 BJ4  HAT   CAT  CAS   117.78  3.000
 BJ4  HAT   CAT  CAN   121.64  3.000
 BJ4  CAS   CAT  CAN   120.57  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
 BJ4  CONST_01  CAF   CAE  CAD  CAC    0.00   0.0  0
 BJ4  CONST_02  CAF   CAG  CAH  CAC    0.00   0.0  0
 BJ4  CONST_03  CAG   CAH  CAC  CAD    0.00   0.0  0
 BJ4  CONST_04  CAG   CAF  CAE  CAD    0.00   0.0  0
 BJ4  CONST_05  CAH   CAC  CAD  CAE    0.00   0.0  0
 BJ4  CONST_06  CAH   CAG  CAF  CAE    0.00   0.0  0
 BJ4  CONST_07  CAQ   CAP  CAO  CAN    0.00   0.0  0
 BJ4  CONST_08  CAQ   CAS  CAT  CAN    0.00   0.0  0
 BJ4  CONST_09  CAS   CAT  CAN  CAO    0.00   0.0  0
 BJ4  CONST_10  CAS   CAQ  CAP  CAO    0.00   0.0  0
 BJ4  CONST_11  CAT   CAN  CAO  CAP    0.00   0.0  0
 BJ4  CONST_12  CAT   CAS  CAQ  CAP    0.00   0.0  0
 BJ4  CONST_13  CAP   CAO  CAN  CAJ  180.00   0.0  0
 BJ4  CONST_14  CAS   CAT  CAN  CAJ  180.00   0.0  0
 BJ4  CONST_15  CAJ   NAK  CAL  CAG    0.00   0.0  0
 BJ4  CONST_16  NAK   CAJ  NAI  CAH    0.00   0.0  0
 BJ4  CONST_17  CAN   CAJ  NAI  CAH  180.00   0.0  0
 BJ4  CONST_18  CAL   NAK  CAJ  NAI    0.00   0.0  0
 BJ4  CONST_19  CAN   CAJ  NAK  CAL  180.00   0.0  0
 BJ4  CONST_20  CAE   CAD  CAC  OAB  180.00   0.0  0
 BJ4  CONST_21  CAG   CAH  CAC  OAB  180.00   0.0  0
 BJ4  CONST_22  NAI   CAH  CAC  OAB    0.00   0.0  0
 BJ4  CONST_23  CAR   CAQ  CAP  CAO  180.00   0.0  0
 BJ4  CONST_24  CAT   CAS  CAQ  CAR  180.00   0.0  0
 BJ4  CONST_25  OAM   CAL  NAK  CAJ  180.00   0.0  0
 BJ4  CONST_26  HAE   CAE  CAD  CAC  180.00   0.0  0
 BJ4  CONST_27  HAF   CAF  CAE  CAD  180.00   0.0  0
 BJ4  CONST_28  HAD   CAD  CAE  CAF  180.00   0.0  0
 BJ4  CONST_29  HAO   CAO  CAN  CAJ    0.00   0.0  0
 BJ4  CONST_30  HAT   CAT  CAN  CAJ    0.00   0.0  0
 BJ4  CONST_31  HAP   CAP  CAO  CAN  180.00   0.0  0
 BJ4  CONST_32  HAS   CAS  CAT  CAN  180.00   0.0  0
 BJ4  CONST_33  HNAK  NAK  CAL  CAG  180.00   0.0  0
 BJ4  Var_01    CAO   CAN  CAJ  NAI  -17.35  30.0  2
 BJ4  Var_02    CAD   CAC  OAB  CAA   -0.75  30.0  2
 BJ4  Var_03    HAR   CAR  CAQ  CAP   85.98  30.0  2
 BJ4  Var_04    HAA   CAA  OAB  CAC  -60.74  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
 BJ4  plan-1  CAJ   0.020
 BJ4  plan-1  CAN   0.020
 BJ4  plan-1  CAO   0.020
 BJ4  plan-1  CAP   0.020
 BJ4  plan-1  CAQ   0.020
 BJ4  plan-1  CAR   0.020
 BJ4  plan-1  CAS   0.020
 BJ4  plan-1  CAT   0.020
 BJ4  plan-1  HAO   0.020
 BJ4  plan-1  HAP   0.020
 BJ4  plan-1  HAS   0.020
 BJ4  plan-1  HAT   0.020
 BJ4  plan-2  OAB   0.020
 BJ4  plan-2  CAC   0.020
 BJ4  plan-2  CAD   0.020
 BJ4  plan-2  CAE   0.020
 BJ4  plan-2  CAF   0.020
 BJ4  plan-2  CAG   0.020
 BJ4  plan-2  CAH   0.020
 BJ4  plan-2  NAI   0.020
 BJ4  plan-2  CAJ   0.020
 BJ4  plan-2  NAK   0.020
 BJ4  plan-2  CAL   0.020
 BJ4  plan-2  OAM   0.020
 BJ4  plan-2  CAN   0.020
 BJ4  plan-2  HAD   0.020
 BJ4  plan-2  HAE   0.020
 BJ4  plan-2  HAF   0.020
 BJ4  plan-2  HNAK  0.020

