# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 05:19:04 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: (2~{R})-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
 P59  P59  (2~{R})-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 PERFECT
;

data_comp_P59
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
 P59  FAX  F  F     0  -0.310  -0.3225  -0.9033   1.8196
 P59  CAS  C  CR6   0   0.523   0.1707  -1.8313   0.9817
 P59  CAT  C  CR16  0  -0.389   0.4709  -3.0665   1.5326
 P59  CAU  C  CR16  0  -0.247   0.9500  -4.0753   0.7164
 P59  CAV  C  CR16  0  -0.251   1.1193  -3.8390  -0.6425
 P59  CAW  C  CR16  0  -0.284   0.8152  -2.5939  -1.1624
 P59  CAL  C  CR6   0  -0.085   0.3393  -1.5502  -0.3653
 P59  CAH  C  CH1   0  -0.043   0.0815  -0.2212  -1.0815
 P59  NAG  N  NH1   0  -0.664   1.3031   0.3446  -1.5993
 P59  CAE  C  CR6   0   0.355   2.1707   0.8107  -0.6417
 P59  CAD  C  CR16  0  -0.331   3.5573   0.8012  -0.8044
 P59  CAC  C  CR16  0  -0.244   4.3680   1.2934   0.2013
 P59  CAB  C  CR16  0  -0.272   3.8224   1.8017   1.3801
 P59  CAA  C  CR16  0  -0.288   2.4494   1.8332   1.5314
 P59  CAF  C  CR6   0  -0.125   1.6144   1.3401   0.5304
 P59  CAJ  C  C     0   0.566   0.1495   1.4966   0.6402
 P59  OAM  O  O     0  -0.459  -0.3672   2.2206   1.4724
 P59  NAI  N  NT    0  -0.600  -0.5784   0.8052  -0.2948
 P59  CAK  C  CR6   0   0.338  -1.9858   0.9213  -0.3694
 P59  CAN  C  CR16  0  -0.279  -2.5901   2.1765  -0.4217
 P59  CAO  C  CR16  0  -0.257  -3.9675   2.2787  -0.5346
 P59  CAP  C  CR16  0  -0.262  -4.7587   1.1391  -0.6097
 P59  CAQ  C  CR16  0  -0.255  -4.1561  -0.1090  -0.5749
 P59  CAR  C  CR16  0  -0.296  -2.7778  -0.2207  -0.4493
 P59  H1   H  HCR6  0   0.282   0.3245  -3.2256   2.5931
 P59  H2   H  HCR6  0   0.272   1.1869  -5.0423   1.1393
 P59  H3   H  HCR6  0   0.265   1.4834  -4.6215  -1.2943
 P59  H4   H  HCR6  0   0.268   0.9426  -2.4268  -2.2261
 P59  H5   H  HCH1  0   0.314  -0.5593  -0.4377  -1.9370
 P59  H6   H  HNH1  0   0.396   1.7122  -0.1589  -2.3715
 P59  H7   H  HCR6  0   0.269   3.9879   0.3934  -1.7105
 P59  H8   H  HCR6  0   0.265   5.4424   1.2715   0.0711
 P59  H9   H  HCR6  0   0.257   4.4668   2.1753   2.1640
 P59  H10  H  HCR6  0   0.260   2.0109   2.2420   2.4321
 P59  H11  H  HCR6  0   0.266  -1.9904   3.0749  -0.3933
 P59  H12  H  HCR6  0   0.260  -4.4230   3.2594  -0.5821
 P59  H13  H  HCR6  0   0.259  -5.8330   1.2252  -0.7043
 P59  H14  H  HCR6  0   0.262  -4.7582  -1.0062  -0.6327
 P59  H15  H  HCR6  0   0.263  -2.3352  -1.2080  -0.4106

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
 P59  OAM  CAJ  double    1.218  0.020  1.218
 P59  CAA  CAB  aromatic  1.382  0.020  1.382
 P59  CAA  CAF  aromatic  1.394  0.020  1.394
 P59  CAB  CAC  aromatic  1.395  0.020  1.395
 P59  CAJ  CAF  single    1.477  0.020  1.477
 P59  CAJ  NAI  single    1.372  0.020  1.372
 P59  CAF  CAE  aromatic  1.401  0.020  1.401
 P59  CAP  CAO  aromatic  1.389  0.020  1.389
 P59  CAP  CAQ  aromatic  1.386  0.020  1.386
 P59  CAO  CAN  aromatic  1.386  0.020  1.386
 P59  CAC  CAD  aromatic  1.382  0.020  1.382
 P59  CAQ  CAR  aromatic  1.388  0.020  1.388
 P59  CAN  CAK  aromatic  1.394  0.020  1.394
 P59  CAR  CAK  aromatic  1.392  0.020  1.392
 P59  CAK  NAI  single    1.414  0.020  1.414
 P59  NAI  CAH  single    1.452  0.020  1.452
 P59  CAE  CAD  aromatic  1.396  0.020  1.396
 P59  CAE  NAG  single    1.374  0.020  1.374
 P59  CAW  CAL  aromatic  1.397  0.020  1.397
 P59  CAW  CAV  aromatic  1.383  0.020  1.383
 P59  NAG  CAH  single    1.442  0.020  1.442
 P59  CAH  CAL  single    1.532  0.020  1.532
 P59  CAL  CAS  aromatic  1.386  0.020  1.386
 P59  CAV  CAU  aromatic  1.390  0.020  1.390
 P59  CAS  FAX  single    1.344  0.020  1.344
 P59  CAS  CAT  aromatic  1.385  0.020  1.385
 P59  CAU  CAT  aromatic  1.383  0.020  1.383
 P59  CAT  H1   single    0.930  0.020  1.080
 P59  CAU  H2   single    0.930  0.020  1.080
 P59  CAV  H3   single    0.930  0.020  1.080
 P59  CAW  H4   single    0.930  0.020  1.080
 P59  CAH  H5   single    0.970  0.020  1.090
 P59  NAG  H6   single    0.890  0.020  1.040
 P59  CAD  H7   single    0.930  0.020  1.080
 P59  CAC  H8   single    0.930  0.020  1.080
 P59  CAB  H9   single    0.930  0.020  1.080
 P59  CAA  H10  single    0.930  0.020  1.080
 P59  CAN  H11  single    0.930  0.020  1.080
 P59  CAO  H12  single    0.930  0.020  1.080
 P59  CAP  H13  single    0.930  0.020  1.080
 P59  CAQ  H14  single    0.930  0.020  1.080
 P59  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
 P59  CAL  CAS  CAT  122.74  3.000
 P59  CAT  CAS  FAX  116.57  3.000
 P59  CAL  CAS  FAX  120.69  3.000
 P59  H1   CAT  CAU  121.18  3.000
 P59  H1   CAT  CAS  119.44  3.000
 P59  CAU  CAT  CAS  119.38  3.000
 P59  H2   CAU  CAV  120.51  3.000
 P59  H2   CAU  CAT  119.81  3.000
 P59  CAV  CAU  CAT  119.68  3.000
 P59  H3   CAV  CAW  119.92  3.000
 P59  H3   CAV  CAU  120.49  3.000
 P59  CAW  CAV  CAU  119.60  3.000
 P59  H4   CAW  CAL  118.99  3.000
 P59  H4   CAW  CAV  118.80  3.000
 P59  CAL  CAW  CAV  122.21  3.000
 P59  CAH  CAL  CAW  116.03  3.000
 P59  CAH  CAL  CAS  127.58  3.000
 P59  CAW  CAL  CAS  116.39  3.000
 P59  H5   CAH  NAI  107.35  3.000
 P59  H5   CAH  NAG  107.09  3.000
 P59  NAI  CAH  NAG  107.59  3.000
 P59  H5   CAH  CAL  107.06  3.000
 P59  NAG  CAH  CAL  111.45  3.000
 P59  NAI  CAH  CAL  115.89  3.000
 P59  H6   NAG  CAE  116.55  3.000
 P59  H6   NAG  CAH  115.00  3.000
 P59  CAE  NAG  CAH  114.69  3.000
 P59  CAF  CAE  CAD  119.63  3.000
 P59  CAD  CAE  NAG  122.94  3.000
 P59  CAF  CAE  NAG  117.42  3.000
 P59  H7   CAD  CAC  120.64  3.000
 P59  H7   CAD  CAE  119.67  3.000
 P59  CAC  CAD  CAE  119.68  3.000
 P59  H8   CAC  CAB  119.82  3.000
 P59  H8   CAC  CAD  119.17  3.000
 P59  CAB  CAC  CAD  121.01  3.000
 P59  H9   CAB  CAA  120.32  3.000
 P59  H9   CAB  CAC  120.36  3.000
 P59  CAA  CAB  CAC  119.31  3.000
 P59  H10  CAA  CAF  119.26  3.000
 P59  H10  CAA  CAB  120.17  3.000
 P59  CAF  CAA  CAB  120.57  3.000
 P59  CAJ  CAF  CAA  120.21  3.000
 P59  CAJ  CAF  CAE  119.73  3.000
 P59  CAA  CAF  CAE  119.77  3.000
 P59  NAI  CAJ  OAM  122.69  3.000
 P59  NAI  CAJ  CAF  114.96  3.000
 P59  OAM  CAJ  CAF  122.30  3.000
 P59  CAK  NAI  CAJ  121.51  3.000
 P59  CAK  NAI  CAH  118.81  3.000
 P59  CAJ  NAI  CAH  118.97  3.000
 P59  CAR  CAK  CAN  119.33  3.000
 P59  CAR  CAK  NAI  120.13  3.000
 P59  CAN  CAK  NAI  120.48  3.000
 P59  H11  CAN  CAO  119.50  3.000
 P59  H11  CAN  CAK  120.47  3.000
 P59  CAO  CAN  CAK  120.02  3.000
 P59  H12  CAO  CAP  120.08  3.000
 P59  H12  CAO  CAN  119.25  3.000
 P59  CAP  CAO  CAN  120.66  3.000
 P59  H13  CAP  CAQ  120.36  3.000
 P59  H13  CAP  CAO  120.33  3.000
 P59  CAQ  CAP  CAO  119.31  3.000
 P59  H14  CAQ  CAR  119.38  3.000
 P59  H14  CAQ  CAP  120.21  3.000
 P59  CAR  CAQ  CAP  120.41  3.000
 P59  H15  CAR  CAQ  118.84  3.000
 P59  H15  CAR  CAK  120.90  3.000
 P59  CAQ  CAR  CAK  120.26  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
 P59  CONST_01  CAV  CAW  CAL  CAS     0.00   0.0  0
 P59  CONST_02  CAV  CAU  CAT  CAS     0.00   0.0  0
 P59  CONST_03  CAW  CAL  CAS  CAT     0.00   0.0  0
 P59  CONST_04  CAW  CAV  CAU  CAT     0.00   0.0  0
 P59  CONST_05  CAL  CAW  CAV  CAU     0.00   0.0  0
 P59  CONST_06  CAL  CAS  CAT  CAU     0.00   0.0  0
 P59  CONST_07  CAB  CAA  CAF  CAE     0.00   0.0  0
 P59  CONST_08  CAB  CAC  CAD  CAE     0.00   0.0  0
 P59  CONST_09  CAA  CAB  CAC  CAD     0.00   0.0  0
 P59  CONST_10  CAA  CAF  CAE  CAD     0.00   0.0  0
 P59  CONST_11  CAF  CAA  CAB  CAC     0.00   0.0  0
 P59  CONST_12  CAF  CAE  CAD  CAC     0.00   0.0  0
 P59  CONST_13  CAP  CAO  CAN  CAK     0.00   0.0  0
 P59  CONST_14  CAP  CAQ  CAR  CAK     0.00   0.0  0
 P59  CONST_15  CAQ  CAP  CAO  CAN     0.00   0.0  0
 P59  CONST_16  CAQ  CAR  CAK  CAN     0.00   0.0  0
 P59  CONST_17  CAR  CAQ  CAP  CAO     0.00   0.0  0
 P59  CONST_18  CAR  CAK  CAN  CAO     0.00   0.0  0
 P59  CONST_19  CAH  CAL  CAS  CAT   180.00   0.0  0
 P59  CONST_20  CAH  CAL  CAW  CAV   180.00   0.0  0
 P59  CONST_21  CAO  CAN  CAK  NAI   180.00   0.0  0
 P59  CONST_22  CAQ  CAR  CAK  NAI   180.00   0.0  0
 P59  CONST_23  CAF  CAJ  NAI  CAH     0.00   0.0  0
 P59  CONST_24  CAK  NAI  CAJ  CAF   180.00   0.0  0
 P59  CONST_25  CAW  CAL  CAS  FAX   180.00   0.0  0
 P59  CONST_26  CAH  CAL  CAS  FAX     0.00   0.0  0
 P59  CONST_27  CAU  CAT  CAS  FAX   180.00   0.0  0
 P59  CONST_28  OAM  CAJ  NAI  CAH   180.00   0.0  0
 P59  CONST_29  CAK  NAI  CAJ  OAM     0.00   0.0  0
 P59  CONST_30  H4   CAW  CAL  CAS   180.00   0.0  0
 P59  CONST_31  H2   CAU  CAT  CAS   180.00   0.0  0
 P59  CONST_32  H3   CAV  CAU  CAT   180.00   0.0  0
 P59  CONST_33  H1   CAT  CAU  CAV   180.00   0.0  0
 P59  CONST_34  H7   CAD  CAE  NAG     0.00   0.0  0
 P59  CONST_35  H10  CAA  CAF  CAE   180.00   0.0  0
 P59  CONST_36  H8   CAC  CAD  CAE   180.00   0.0  0
 P59  CONST_37  H9   CAB  CAC  CAD   180.00   0.0  0
 P59  CONST_38  H11  CAN  CAK  NAI     0.00   0.0  0
 P59  CONST_39  H15  CAR  CAK  NAI     0.00   0.0  0
 P59  CONST_40  H12  CAO  CAN  CAK   180.00   0.0  0
 P59  CONST_41  H14  CAQ  CAR  CAK   180.00   0.0  0
 P59  CONST_42  H13  CAP  CAO  CAN   180.00   0.0  0
 P59  Var_01    CAN  CAK  NAI  CAH  -138.87  30.0  2
 P59  Var_02    CAF  CAE  NAG  CAH   -32.43  30.0  1
 P59  Var_03    NAI  CAJ  CAF  CAE    15.36  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
 P59  chir_01  CAH  NAI  NAG  CAL  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
 P59  plan-1  FAX  0.020
 P59  plan-1  CAS  0.020
 P59  plan-1  CAT  0.020
 P59  plan-1  CAU  0.020
 P59  plan-1  CAV  0.020
 P59  plan-1  CAW  0.020
 P59  plan-1  CAL  0.020
 P59  plan-1  CAH  0.020
 P59  plan-1  H1   0.020
 P59  plan-1  H2   0.020
 P59  plan-1  H3   0.020
 P59  plan-1  H4   0.020
 P59  plan-2  NAI  0.020
 P59  plan-2  CAK  0.020
 P59  plan-2  CAN  0.020
 P59  plan-2  CAO  0.020
 P59  plan-2  CAP  0.020
 P59  plan-2  CAQ  0.020
 P59  plan-2  CAR  0.020
 P59  plan-2  H11  0.020
 P59  plan-2  H12  0.020
 P59  plan-2  H13  0.020
 P59  plan-2  H14  0.020
 P59  plan-2  H15  0.020
 P59  plan-3  NAG  0.020
 P59  plan-3  CAE  0.020
 P59  plan-3  CAD  0.020
 P59  plan-3  CAC  0.020
 P59  plan-3  CAB  0.020
 P59  plan-3  CAA  0.020
 P59  plan-3  CAF  0.020
 P59  plan-3  CAJ  0.020
 P59  plan-3  H7   0.020
 P59  plan-3  H8   0.020
 P59  plan-3  H9   0.020
 P59  plan-3  H10  0.020
 P59  plan-4  CAH  0.020
 P59  plan-4  CAF  0.020
 P59  plan-4  CAJ  0.020
 P59  plan-4  OAM  0.020
 P59  plan-4  NAI  0.020
 P59  plan-4  CAK  0.020

