# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 05:39:11 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: (2~{S})-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1[C@H]2Nc3ccccc3C(=O)N2c4ccccc4
#
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
 P69  P69  (2~{S})-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one  ligand  39  24  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_P69
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
 P69  FAX  F  F     0  -0.315  -0.7804   2.7418   2.0063
 P69  CAS  C  CR6   0   0.523  -0.7213   2.6826   0.6618
 P69  CAT  C  CR16  0  -0.400  -1.0760   3.8029  -0.0600
 P69  CAU  C  CR16  0  -0.248  -1.0296   3.7393  -1.4460
 P69  CAV  C  CR16  0  -0.249  -0.6307   2.5682  -2.0725
 P69  CAW  C  CR16  0  -0.286  -0.2737   1.4602  -1.3152
 P69  CAL  C  CR6   0  -0.059  -0.3127   1.4930   0.0747
 P69  CAH  C  CH1   0  -0.037   0.0131   0.2986   0.9649
 P69  NAG  N  NH1   0  -0.679  -1.1709  -0.3376   1.4896
 P69  CAE  C  CR6   0   0.363  -1.9000  -1.1051   0.6181
 P69  CAD  C  CR16  0  -0.335  -3.2794  -1.2848   0.7508
 P69  CAC  C  CR16  0  -0.243  -3.9531  -2.1068  -0.1328
 P69  CAB  C  CR16  0  -0.274  -3.2792  -2.7637  -1.1620
 P69  CAA  C  CR16  0  -0.288  -1.9127  -2.5994  -1.2851
 P69  CAF  C  CR6   0  -0.115  -1.2150  -1.7754  -0.4043
 P69  CAJ  C  C     0   0.547   0.2559  -1.6825  -0.4802
 P69  OAM  O  O     0  -0.462   0.9330  -2.4480  -1.1466
 P69  NAI  N  NT    0  -0.602   0.8173  -0.6976   0.2803
 P69  CAK  C  CR6   0   0.313   2.2311  -0.5447   0.3255
 P69  CAN  C  CR16  0  -0.274   2.9000  -0.8173   1.5126
 P69  CAO  C  CR16  0  -0.254   4.2754  -0.6497   1.5877
 P69  CAP  C  CR16  0  -0.252   4.9860  -0.2199   0.4748
 P69  CAQ  C  CR16  0  -0.259   4.3153   0.0486  -0.7112
 P69  CAR  C  CR16  0  -0.267   2.9386  -0.1087  -0.7877
 P69  H1   H  HCR6  0   0.283  -1.3840   4.7051   0.4518
 P69  H2   H  HCR6  0   0.272  -1.3058   4.6071  -2.0296
 P69  H3   H  HCR6  0   0.266  -0.5919   2.5134  -3.1518
 P69  H4   H  HCR6  0   0.267   0.0440   0.5640  -1.8298
 P69  H5   H  HCH1  0   0.303   0.5948   0.6458   1.8190
 P69  H6   H  HNH1  0   0.395  -1.6949   0.2181   2.1484
 P69  H7   H  HCR6  0   0.268  -3.8146  -0.7740   1.5416
 P69  H8   H  HCR6  0   0.265  -5.0226  -2.2333  -0.0232
 P69  H9   H  HCR6  0   0.257  -3.8195  -3.3974  -1.8516
 P69  H10  H  HCR6  0   0.260  -1.3696  -3.1122  -2.0681
 P69  H11  H  HCR6  0   0.269   2.3454  -1.1635   2.3761
 P69  H12  H  HCR6  0   0.263   4.7912  -0.8654   2.5141
 P69  H13  H  HCR6  0   0.262   6.0592  -0.0944   0.5317
 P69  H14  H  HCR6  0   0.263   4.8629   0.3861  -1.5813
 P69  H15  H  HCR6  0   0.257   2.4208   0.1125  -1.7115

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
 P69  FAX  CAS  single    1.347  0.020  1.347
 P69  CAT  CAS  aromatic  1.379  0.020  1.379
 P69  CAT  CAU  aromatic  1.388  0.020  1.388
 P69  CAS  CAL  aromatic  1.388  0.020  1.388
 P69  CAU  CAV  aromatic  1.387  0.020  1.387
 P69  CAL  CAH  single    1.525  0.020  1.525
 P69  CAL  CAW  aromatic  1.391  0.020  1.391
 P69  CAV  CAW  aromatic  1.389  0.020  1.389
 P69  NAG  CAH  single    1.443  0.020  1.443
 P69  NAG  CAE  single    1.371  0.020  1.371
 P69  CAD  CAC  aromatic  1.382  0.020  1.382
 P69  CAD  CAE  aromatic  1.397  0.020  1.397
 P69  CAH  NAI  single    1.452  0.020  1.452
 P69  CAC  CAB  aromatic  1.395  0.020  1.395
 P69  CAE  CAF  aromatic  1.401  0.020  1.401
 P69  NAI  CAJ  single    1.365  0.020  1.365
 P69  NAI  CAK  single    1.423  0.020  1.423
 P69  CAN  CAK  aromatic  1.390  0.020  1.390
 P69  CAN  CAO  aromatic  1.388  0.020  1.388
 P69  CAF  CAA  aromatic  1.393  0.020  1.393
 P69  CAF  CAJ  single    1.476  0.020  1.476
 P69  CAB  CAA  aromatic  1.382  0.020  1.382
 P69  CAJ  OAM  double    1.220  0.020  1.220
 P69  CAK  CAR  aromatic  1.389  0.020  1.389
 P69  CAO  CAP  aromatic  1.389  0.020  1.389
 P69  CAR  CAQ  aromatic  1.388  0.020  1.388
 P69  CAP  CAQ  aromatic  1.389  0.020  1.389
 P69  CAT  H1   single    0.930  0.020  1.080
 P69  CAU  H2   single    0.930  0.020  1.080
 P69  CAV  H3   single    0.930  0.020  1.080
 P69  CAW  H4   single    0.930  0.020  1.080
 P69  CAH  H5   single    0.970  0.020  1.090
 P69  NAG  H6   single    0.890  0.020  1.040
 P69  CAD  H7   single    0.930  0.020  1.080
 P69  CAC  H8   single    0.930  0.020  1.080
 P69  CAB  H9   single    0.930  0.020  1.080
 P69  CAA  H10  single    0.930  0.020  1.080
 P69  CAN  H11  single    0.930  0.020  1.080
 P69  CAO  H12  single    0.930  0.020  1.080
 P69  CAP  H13  single    0.930  0.020  1.080
 P69  CAQ  H14  single    0.930  0.020  1.080
 P69  CAR  H15  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
 P69  CAL  CAS  CAT  123.40  3.000
 P69  CAL  CAS  FAX  118.21  3.000
 P69  CAT  CAS  FAX  118.39  3.000
 P69  H1   CAT  CAU  121.33  3.000
 P69  H1   CAT  CAS  120.20  3.000
 P69  CAU  CAT  CAS  118.47  3.000
 P69  H2   CAU  CAV  120.48  3.000
 P69  H2   CAU  CAT  119.56  3.000
 P69  CAV  CAU  CAT  119.96  3.000
 P69  H3   CAV  CAW  119.64  3.000
 P69  H3   CAV  CAU  120.27  3.000
 P69  CAW  CAV  CAU  120.09  3.000
 P69  H4   CAW  CAL  120.23  3.000
 P69  H4   CAW  CAV  118.51  3.000
 P69  CAL  CAW  CAV  121.26  3.000
 P69  CAH  CAL  CAW  123.98  3.000
 P69  CAW  CAL  CAS  116.82  3.000
 P69  CAH  CAL  CAS  119.16  3.000
 P69  H5   CAH  NAI  107.00  3.000
 P69  H5   CAH  NAG  107.06  3.000
 P69  NAI  CAH  NAG  108.87  3.000
 P69  H5   CAH  CAL  108.78  3.000
 P69  NAI  CAH  CAL  112.37  3.000
 P69  NAG  CAH  CAL  112.48  3.000
 P69  H6   NAG  CAE  116.57  3.000
 P69  H6   NAG  CAH  114.89  3.000
 P69  CAE  NAG  CAH  116.87  3.000
 P69  CAF  CAE  CAD  119.36  3.000
 P69  CAF  CAE  NAG  118.13  3.000
 P69  CAD  CAE  NAG  122.45  3.000
 P69  H7   CAD  CAC  120.43  3.000
 P69  H7   CAD  CAE  119.78  3.000
 P69  CAC  CAD  CAE  119.80  3.000
 P69  H8   CAC  CAB  119.81  3.000
 P69  H8   CAC  CAD  119.10  3.000
 P69  CAB  CAC  CAD  121.09  3.000
 P69  H9   CAB  CAA  120.47  3.000
 P69  H9   CAB  CAC  120.35  3.000
 P69  CAA  CAB  CAC  119.18  3.000
 P69  H10  CAA  CAF  119.10  3.000
 P69  H10  CAA  CAB  120.29  3.000
 P69  CAF  CAA  CAB  120.60  3.000
 P69  CAJ  CAF  CAA  120.25  3.000
 P69  CAJ  CAF  CAE  119.64  3.000
 P69  CAA  CAF  CAE  119.96  3.000
 P69  NAI  CAJ  OAM  121.92  3.000
 P69  OAM  CAJ  CAF  122.80  3.000
 P69  NAI  CAJ  CAF  115.25  3.000
 P69  CAK  NAI  CAJ  120.25  3.000
 P69  CAK  NAI  CAH  117.50  3.000
 P69  CAJ  NAI  CAH  122.00  3.000
 P69  CAR  CAK  CAN  120.07  3.000
 P69  CAR  CAK  NAI  120.95  3.000
 P69  CAN  CAK  NAI  118.97  3.000
 P69  H11  CAN  CAO  120.20  3.000
 P69  H11  CAN  CAK  119.82  3.000
 P69  CAO  CAN  CAK  119.98  3.000
 P69  H12  CAO  CAP  120.26  3.000
 P69  H12  CAO  CAN  119.65  3.000
 P69  CAP  CAO  CAN  120.08  3.000
 P69  H13  CAP  CAQ  120.09  3.000
 P69  H13  CAP  CAO  120.09  3.000
 P69  CAQ  CAP  CAO  119.82  3.000
 P69  H14  CAQ  CAR  119.54  3.000
 P69  H14  CAQ  CAP  120.18  3.000
 P69  CAR  CAQ  CAP  120.28  3.000
 P69  H15  CAR  CAQ  119.91  3.000
 P69  H15  CAR  CAK  120.31  3.000
 P69  CAQ  CAR  CAK  119.78  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
 P69  CONST_01  CAV  CAU  CAT  CAS     0.00   0.0  0
 P69  CONST_02  CAV  CAW  CAL  CAS     0.00   0.0  0
 P69  CONST_03  CAW  CAL  CAS  CAT     0.00   0.0  0
 P69  CONST_04  CAW  CAV  CAU  CAT     0.00   0.0  0
 P69  CONST_05  CAL  CAS  CAT  CAU     0.00   0.0  0
 P69  CONST_06  CAL  CAW  CAV  CAU     0.00   0.0  0
 P69  CONST_07  CAB  CAC  CAD  CAE     0.00   0.0  0
 P69  CONST_08  CAB  CAA  CAF  CAE     0.00   0.0  0
 P69  CONST_09  CAA  CAB  CAC  CAD     0.00   0.0  0
 P69  CONST_10  CAA  CAF  CAE  CAD     0.00   0.0  0
 P69  CONST_11  CAF  CAE  CAD  CAC     0.00   0.0  0
 P69  CONST_12  CAF  CAA  CAB  CAC     0.00   0.0  0
 P69  CONST_13  CAP  CAO  CAN  CAK     0.00   0.0  0
 P69  CONST_14  CAP  CAQ  CAR  CAK     0.00   0.0  0
 P69  CONST_15  CAQ  CAR  CAK  CAN     0.00   0.0  0
 P69  CONST_16  CAQ  CAP  CAO  CAN     0.00   0.0  0
 P69  CONST_17  CAR  CAK  CAN  CAO     0.00   0.0  0
 P69  CONST_18  CAR  CAQ  CAP  CAO     0.00   0.0  0
 P69  CONST_19  CAH  CAL  CAS  CAT   180.00   0.0  0
 P69  CONST_20  CAH  CAL  CAW  CAV   180.00   0.0  0
 P69  CONST_21  CAO  CAN  CAK  NAI   180.00   0.0  0
 P69  CONST_22  CAQ  CAR  CAK  NAI   180.00   0.0  0
 P69  CONST_23  CAF  CAJ  NAI  CAH     0.00   0.0  0
 P69  CONST_24  CAK  NAI  CAJ  CAF   180.00   0.0  0
 P69  CONST_25  CAU  CAT  CAS  FAX   180.00   0.0  0
 P69  CONST_26  CAH  CAL  CAS  FAX     0.00   0.0  0
 P69  CONST_27  CAW  CAL  CAS  FAX   180.00   0.0  0
 P69  CONST_28  OAM  CAJ  NAI  CAH   180.00   0.0  0
 P69  CONST_29  CAK  NAI  CAJ  OAM     0.00   0.0  0
 P69  CONST_30  H2   CAU  CAT  CAS   180.00   0.0  0
 P69  CONST_31  H4   CAW  CAL  CAS   180.00   0.0  0
 P69  CONST_32  H3   CAV  CAU  CAT   180.00   0.0  0
 P69  CONST_33  H1   CAT  CAU  CAV   180.00   0.0  0
 P69  CONST_34  H7   CAD  CAE  NAG     0.00   0.0  0
 P69  CONST_35  H8   CAC  CAD  CAE   180.00   0.0  0
 P69  CONST_36  H10  CAA  CAF  CAE   180.00   0.0  0
 P69  CONST_37  H9   CAB  CAC  CAD   180.00   0.0  0
 P69  CONST_38  H11  CAN  CAK  NAI     0.00   0.0  0
 P69  CONST_39  H15  CAR  CAK  NAI     0.00   0.0  0
 P69  CONST_40  H12  CAO  CAN  CAK   180.00   0.0  0
 P69  CONST_41  H14  CAQ  CAR  CAK   180.00   0.0  0
 P69  CONST_42  H13  CAP  CAO  CAN   180.00   0.0  0
 P69  Var_01    CAD  CAE  NAG  CAH  -151.05  30.0  1
 P69  Var_02    CAN  CAK  NAI  CAH    73.13  30.0  2
 P69  Var_03    NAI  CAJ  CAF  CAE   -14.34  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 P69  chir_01  CAH  CAL  NAG  NAI  negativ

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
 P69  plan-1  FAX  0.020
 P69  plan-1  CAS  0.020
 P69  plan-1  CAT  0.020
 P69  plan-1  CAU  0.020
 P69  plan-1  CAV  0.020
 P69  plan-1  CAW  0.020
 P69  plan-1  CAL  0.020
 P69  plan-1  CAH  0.020
 P69  plan-1  H1   0.020
 P69  plan-1  H2   0.020
 P69  plan-1  H3   0.020
 P69  plan-1  H4   0.020
 P69  plan-2  NAI  0.020
 P69  plan-2  CAK  0.020
 P69  plan-2  CAN  0.020
 P69  plan-2  CAO  0.020
 P69  plan-2  CAP  0.020
 P69  plan-2  CAQ  0.020
 P69  plan-2  CAR  0.020
 P69  plan-2  H11  0.020
 P69  plan-2  H12  0.020
 P69  plan-2  H13  0.020
 P69  plan-2  H14  0.020
 P69  plan-2  H15  0.020
 P69  plan-3  NAG  0.020
 P69  plan-3  CAE  0.020
 P69  plan-3  CAD  0.020
 P69  plan-3  CAC  0.020
 P69  plan-3  CAB  0.020
 P69  plan-3  CAA  0.020
 P69  plan-3  CAF  0.020
 P69  plan-3  CAJ  0.020
 P69  plan-3  H7   0.020
 P69  plan-3  H8   0.020
 P69  plan-3  H9   0.020
 P69  plan-3  H10  0.020
 P69  plan-4  CAH  0.020
 P69  plan-4  CAF  0.020
 P69  plan-4  CAJ  0.020
 P69  plan-4  OAM  0.020
 P69  plan-4  NAI  0.020
 P69  plan-4  CAK  0.020

