# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:19:46 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: (4S)-3-benzyl-6-chloro-2-methyl-4-phenyl-3,4-dihydroquinazoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=Nc2ccc(Cl)cc2[C@@H](N1Cc3ccccc3)c4ccccc4
#
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
 WP6  WP6  (4S)-3-benzyl-6-chloro-2-methyl-4-phenyl-3,4-dihydroquinazoline  ligand  44  25  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WP6
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
 WP6  CAD   C   CR16  0  -0.322  -1.2250  -1.2464  -2.0507
 WP6  CAA   C   CR16  0  -0.239  -2.1342  -2.0983  -2.6675
 WP6  CAB   C   CR16  0  -0.265  -2.8806  -2.9847  -1.9051
 WP6  CAC   C   CR16  0  -0.237  -2.7158  -3.0146  -0.5242
 WP6  CAF   C   CR16  0  -0.297  -1.8130  -2.1598   0.0889
 WP6  CAE   C   CR6   0   0.177  -1.0608  -1.2673  -0.6716
 WP6  CAM   C   CR16  0  -0.221  -0.0865  -0.3143  -0.0053
 WP6  CAL   C   CR66  0   0.097  -0.8069   0.7205   0.8142
 WP6  CAK   C   CR16  0  -0.254  -1.5349   1.7232   0.1915
 WP6  CAJ   C   CR6   0  -0.053  -2.2397   2.6323   0.9614
 WP6  CL    CL  CL    0  -0.137  -3.1509   3.8865   0.1817
 WP6  CAR   C   CR16  0  -0.218  -2.2285   2.5534   2.3478
 WP6  CAS   C   CR16  0  -0.328  -1.4904   1.5561   2.9583
 WP6  CAT   C   CR66  0   0.185  -0.7642   0.6287   2.2049
 WP6  NAU   N   N     0  -0.521  -0.0125  -0.3248   2.8668
 WP6  CAV   C   CR6   0   0.458   0.7857  -1.0661   2.1689
 WP6  CAW   C   CH3   0  -0.781   1.6706  -2.0117   2.9239
 WP6  NAN   N   NR6   0  -0.461   0.8810  -1.0293   0.8178
 WP6  CAO   C   CH2   0  -0.400   1.8415  -1.8024   0.0516
 WP6  CAP   C   CR6   0   0.119   2.7926  -0.9189  -0.7180
 WP6  CAX   C   CR16  0  -0.287   3.5355   0.0590  -0.0609
 WP6  CAY   C   CR16  0  -0.240   4.4220   0.8602  -0.7645
 WP6  CAQ   C   CR16  0  -0.266   4.5758   0.6941  -2.1366
 WP6  CAH   C   CR16  0  -0.240   3.8350  -0.2738  -2.7990
 WP6  CAG   C   CR16  0  -0.308   2.9450  -1.0731  -2.0908
 WP6  HAD   H   HCR6  0   0.254  -0.6375  -0.5619  -2.6521
 WP6  HAA   H   HCR6  0   0.258  -2.2538  -2.0716  -3.7429
 WP6  HAB   H   HCR6  0   0.258  -3.5864  -3.6518  -2.3827
 WP6  HAC   H   HCR6  0   0.258  -3.2937  -3.7051   0.0764
 WP6  HAF   H   HCR6  0   0.257  -1.6998  -2.1905   1.1665
 WP6  HAM   H   HCR6  0   0.290   0.4705   0.1984  -0.7985
 WP6  HAK   H   HCR6  0   0.272  -1.5579   1.7882  -0.8898
 WP6  HAR   H   HCR6  0   0.276  -2.7833   3.2654   2.9436
 WP6  HAS   H   HCR6  0   0.259  -1.4622   1.4887   4.0386
 WP6  HAW1  H   HCH3  0   0.275   1.4418  -1.9299   3.9823
 WP6  HAW2  H   HCH3  0   0.265   1.5222  -3.0467   2.6133
 WP6  HAW3  H   HCH3  0   0.264   2.7271  -1.7758   2.7868
 WP6  HAO1  H   HCH2  0   0.302   2.4011  -2.4552   0.7167
 WP6  HAO2  H   HCH2  0   0.272   1.3085  -2.4596  -0.6420
 WP6  HAX   H   HCR6  0   0.252   3.4202   0.1997   1.0078
 WP6  HAG   H   HCR6  0   0.253   2.3613  -1.8221  -2.6134
 WP6  HAY   H   HCR6  0   0.257   4.9942   1.6159  -0.2419
 WP6  HAQ   H   HCR6  0   0.258   5.2682   1.3186  -2.6860
 WP6  HAH   H   HCR6  0   0.258   3.9422  -0.4043  -3.8682

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
 WP6  CAD  CAA   aromatic  1.390  0.020  1.390
 WP6  CAD  CAE   aromatic  1.389  0.020  1.389
 WP6  CAA  CAB   aromatic  1.387  0.020  1.387
 WP6  CAB  CAC   aromatic  1.391  0.020  1.391
 WP6  CAC  CAF   aromatic  1.386  0.020  1.386
 WP6  CAF  CAE   aromatic  1.393  0.020  1.393
 WP6  CAE  CAM   single    1.517  0.020  1.517
 WP6  CAM  CAL   single    1.504  0.020  1.504
 WP6  CAM  NAN   single    1.458  0.020  1.458
 WP6  CAL  CAK   aromatic  1.387  0.020  1.387
 WP6  CAL  CAT   aromatic  1.394  0.020  1.394
 WP6  CAK  CAJ   aromatic  1.384  0.020  1.384
 WP6  CAJ  CL    single    1.735  0.020  1.735
 WP6  CAJ  CAR   aromatic  1.389  0.020  1.389
 WP6  CAR  CAS   aromatic  1.383  0.020  1.383
 WP6  CAS  CAT   aromatic  1.398  0.020  1.398
 WP6  CAT  NAU   single    1.383  0.020  1.383
 WP6  NAU  CAV   double    1.294  0.020  1.294
 WP6  CAV  CAW   single    1.499  0.020  1.499
 WP6  CAV  NAN   single    1.355  0.020  1.355
 WP6  NAN  CAO   single    1.452  0.020  1.452
 WP6  CAO  CAP   single    1.509  0.020  1.509
 WP6  CAP  CAX   aromatic  1.393  0.020  1.393
 WP6  CAP  CAG   aromatic  1.390  0.020  1.390
 WP6  CAX  CAY   aromatic  1.387  0.020  1.387
 WP6  CAY  CAQ   aromatic  1.391  0.020  1.391
 WP6  CAQ  CAH   aromatic  1.387  0.020  1.387
 WP6  CAH  CAG   aromatic  1.390  0.020  1.390
 WP6  CAD  HAD   single    0.930  0.020  1.080
 WP6  CAA  HAA   single    0.930  0.020  1.080
 WP6  CAB  HAB   single    0.930  0.020  1.080
 WP6  CAC  HAC   single    0.930  0.020  1.080
 WP6  CAF  HAF   single    0.930  0.020  1.080
 WP6  CAM  HAM   single    0.970  0.020  1.090
 WP6  CAK  HAK   single    0.930  0.020  1.080
 WP6  CAR  HAR   single    0.930  0.020  1.080
 WP6  CAS  HAS   single    0.930  0.020  1.080
 WP6  CAW  HAW1  single    0.970  0.020  1.090
 WP6  CAW  HAW2  single    0.970  0.020  1.090
 WP6  CAW  HAW3  single    0.970  0.020  1.090
 WP6  CAO  HAO1  single    0.970  0.020  1.090
 WP6  CAO  HAO2  single    0.970  0.020  1.090
 WP6  CAX  HAX   single    0.930  0.020  1.080
 WP6  CAG  HAG   single    0.930  0.020  1.080
 WP6  CAY  HAY   single    0.930  0.020  1.080
 WP6  CAQ  HAQ   single    0.930  0.020  1.080
 WP6  CAH  HAH   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
 WP6  HAD   CAD  CAE   119.75  3.000
 WP6  HAD   CAD  CAA   119.68  3.000
 WP6  CAE   CAD  CAA   120.57  3.000
 WP6  HAA   CAA  CAB   120.16  3.000
 WP6  HAA   CAA  CAD   119.86  3.000
 WP6  CAB   CAA  CAD   119.97  3.000
 WP6  HAB   CAB  CAC   120.14  3.000
 WP6  HAB   CAB  CAA   120.15  3.000
 WP6  CAC   CAB  CAA   119.72  3.000
 WP6  HAC   CAC  CAF   119.72  3.000
 WP6  HAC   CAC  CAB   120.09  3.000
 WP6  CAF   CAC  CAB   120.19  3.000
 WP6  HAF   CAF  CAE   120.29  3.000
 WP6  HAF   CAF  CAC   119.36  3.000
 WP6  CAE   CAF  CAC   120.35  3.000
 WP6  CAM   CAE  CAF   120.63  3.000
 WP6  CAM   CAE  CAD   120.17  3.000
 WP6  CAF   CAE  CAD   119.19  3.000
 WP6  HAM   CAM  NAN   107.50  3.000
 WP6  HAM   CAM  CAL   108.41  3.000
 WP6  NAN   CAM  CAL   110.35  3.000
 WP6  HAM   CAM  CAE   107.59  3.000
 WP6  NAN   CAM  CAE   111.48  3.000
 WP6  CAL   CAM  CAE   111.35  3.000
 WP6  CAT   CAL  CAK   120.76  3.000
 WP6  CAT   CAL  CAM   118.92  3.000
 WP6  CAK   CAL  CAM   120.29  3.000
 WP6  HAK   CAK  CAJ   120.32  3.000
 WP6  HAK   CAK  CAL   120.17  3.000
 WP6  CAJ   CAK  CAL   119.50  3.000
 WP6  CAR   CAJ  CL    119.59  3.000
 WP6  CAR   CAJ  CAK   120.92  3.000
 WP6  CL    CAJ  CAK   119.48  3.000
 WP6  HAR   CAR  CAS   120.35  3.000
 WP6  HAR   CAR  CAJ   120.57  3.000
 WP6  CAS   CAR  CAJ   119.08  3.000
 WP6  HAS   CAS  CAT   118.87  3.000
 WP6  HAS   CAS  CAR   119.95  3.000
 WP6  CAT   CAS  CAR   121.18  3.000
 WP6  NAU   CAT  CAS   118.80  3.000
 WP6  NAU   CAT  CAL   122.64  3.000
 WP6  CAS   CAT  CAL   118.54  3.000
 WP6  CAV   NAU  CAT   118.18  3.000
 WP6  NAN   CAV  CAW   118.54  3.000
 WP6  NAN   CAV  NAU   124.45  3.000
 WP6  CAW   CAV  NAU   117.00  3.000
 WP6  HAW3  CAW  HAW2  107.52  3.000
 WP6  HAW3  CAW  HAW1  108.07  3.000
 WP6  HAW2  CAW  HAW1  108.69  3.000
 WP6  HAW3  CAW  CAV   111.84  3.000
 WP6  HAW2  CAW  CAV   112.02  3.000
 WP6  HAW1  CAW  CAV   108.60  3.000
 WP6  CAO   NAN  CAV   123.94  3.000
 WP6  CAO   NAN  CAM   113.73  3.000
 WP6  CAV   NAN  CAM   121.99  3.000
 WP6  HAO2  CAO  HAO1  106.14  3.000
 WP6  HAO2  CAO  CAP   109.60  3.000
 WP6  HAO1  CAO  CAP   109.83  3.000
 WP6  HAO2  CAO  NAN   109.40  3.000
 WP6  HAO1  CAO  NAN   109.72  3.000
 WP6  CAP   CAO  NAN   111.98  3.000
 WP6  CAG   CAP  CAX   119.04  3.000
 WP6  CAG   CAP  CAO   120.52  3.000
 WP6  CAX   CAP  CAO   120.44  3.000
 WP6  HAX   CAX  CAY   119.56  3.000
 WP6  HAX   CAX  CAP   119.96  3.000
 WP6  CAY   CAX  CAP   120.48  3.000
 WP6  HAY   CAY  CAQ   120.09  3.000
 WP6  HAY   CAY  CAX   119.76  3.000
 WP6  CAQ   CAY  CAX   120.15  3.000
 WP6  HAQ   CAQ  CAH   120.13  3.000
 WP6  HAQ   CAQ  CAY   120.17  3.000
 WP6  CAH   CAQ  CAY   119.70  3.000
 WP6  HAH   CAH  CAG   119.82  3.000
 WP6  HAH   CAH  CAQ   120.19  3.000
 WP6  CAG   CAH  CAQ   119.99  3.000
 WP6  HAG   CAG  CAH   119.77  3.000
 WP6  HAG   CAG  CAP   119.59  3.000
 WP6  CAH   CAG  CAP   120.64  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
 WP6  CONST_01  CAC   CAB  CAA  CAD    0.00   0.0  0
 WP6  CONST_02  CAC   CAF  CAE  CAD    0.00   0.0  0
 WP6  CONST_03  CAF   CAE  CAD  CAA    0.00   0.0  0
 WP6  CONST_04  CAF   CAC  CAB  CAA    0.00   0.0  0
 WP6  CONST_05  CAE   CAD  CAA  CAB    0.00   0.0  0
 WP6  CONST_06  CAE   CAF  CAC  CAB    0.00   0.0  0
 WP6  CONST_07  CAR   CAJ  CAK  CAL    0.00   0.0  0
 WP6  CONST_08  CAR   CAS  CAT  CAL    0.00   0.0  0
 WP6  CONST_09  CAS   CAT  CAL  CAK    0.00   0.0  0
 WP6  CONST_10  CAS   CAR  CAJ  CAK    0.00   0.0  0
 WP6  CONST_11  CAT   CAL  CAK  CAJ    0.00   0.0  0
 WP6  CONST_12  CAT   CAS  CAR  CAJ    0.00   0.0  0
 WP6  CONST_13  CAQ   CAY  CAX  CAP    0.00   0.0  0
 WP6  CONST_14  CAQ   CAH  CAG  CAP    0.00   0.0  0
 WP6  CONST_15  CAH   CAG  CAP  CAX    0.00   0.0  0
 WP6  CONST_16  CAH   CAQ  CAY  CAX    0.00   0.0  0
 WP6  CONST_17  CAG   CAP  CAX  CAY    0.00   0.0  0
 WP6  CONST_18  CAG   CAH  CAQ  CAY    0.00   0.0  0
 WP6  CONST_19  CAM   CAE  CAD  CAA  180.00   0.0  0
 WP6  CONST_20  CAM   CAE  CAF  CAC  180.00   0.0  0
 WP6  CONST_21  NAU   CAV  NAN  CAM    0.00   0.0  0
 WP6  CONST_22  NAN   CAV  NAU  CAT    0.00   0.0  0
 WP6  CONST_23  CL    CAJ  CAK  CAL  180.00   0.0  0
 WP6  CONST_24  CAS   CAR  CAJ  CL   180.00   0.0  0
 WP6  CONST_25  CAY   CAX  CAP  CAO  180.00   0.0  0
 WP6  CONST_26  CAH   CAG  CAP  CAO  180.00   0.0  0
 WP6  CONST_27  CAW   CAV  NAN  CAM  180.00   0.0  0
 WP6  CONST_28  CAW   CAV  NAU  CAT  180.00   0.0  0
 WP6  CONST_29  CAO   NAN  CAV  NAU  180.00   0.0  0
 WP6  CONST_30  HAB   CAB  CAA  CAD  180.00   0.0  0
 WP6  CONST_31  HAF   CAF  CAE  CAD  180.00   0.0  0
 WP6  CONST_32  HAC   CAC  CAB  CAA  180.00   0.0  0
 WP6  CONST_33  HAD   CAD  CAA  CAB  180.00   0.0  0
 WP6  CONST_34  HAA   CAA  CAB  CAC  180.00   0.0  0
 WP6  CONST_35  HAK   CAK  CAL  CAM    0.00   0.0  0
 WP6  CONST_36  HAS   CAS  CAT  CAL  180.00   0.0  0
 WP6  CONST_37  HAR   CAR  CAJ  CAK  180.00   0.0  0
 WP6  CONST_38  HAY   CAY  CAX  CAP  180.00   0.0  0
 WP6  CONST_39  HAH   CAH  CAG  CAP  180.00   0.0  0
 WP6  CONST_40  HAG   CAG  CAP  CAX  180.00   0.0  0
 WP6  CONST_41  HAQ   CAQ  CAY  CAX  180.00   0.0  0
 WP6  CONST_42  HAX   CAX  CAY  CAQ  180.00   0.0  0
 WP6  CONST_43  CAO   NAN  CAV  CAW    0.00   0.0  0
 WP6  Var_01    CAP   CAO  NAN  CAM   68.76  30.0  3
 WP6  Var_02    CAX   CAP  CAO  NAN   54.91  30.0  2
 WP6  Var_03    HAW1  CAW  CAV  NAU    2.41  30.0  3

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
 WP6  chir_01  CAM  CAE  CAL  NAN  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
 WP6  plan-1  CAD  0.020
 WP6  plan-1  CAA  0.020
 WP6  plan-1  CAB  0.020
 WP6  plan-1  CAC  0.020
 WP6  plan-1  CAF  0.020
 WP6  plan-1  CAE  0.020
 WP6  plan-1  CAM  0.020
 WP6  plan-1  HAD  0.020
 WP6  plan-1  HAA  0.020
 WP6  plan-1  HAB  0.020
 WP6  plan-1  HAC  0.020
 WP6  plan-1  HAF  0.020
 WP6  plan-2  CAO  0.020
 WP6  plan-2  CAP  0.020
 WP6  plan-2  CAX  0.020
 WP6  plan-2  CAY  0.020
 WP6  plan-2  CAQ  0.020
 WP6  plan-2  CAH  0.020
 WP6  plan-2  CAG  0.020
 WP6  plan-2  HAX  0.020
 WP6  plan-2  HAG  0.020
 WP6  plan-2  HAY  0.020
 WP6  plan-2  HAQ  0.020
 WP6  plan-2  HAH  0.020
 WP6  plan-3  CAM  0.020
 WP6  plan-3  CAL  0.020
 WP6  plan-3  CAK  0.020
 WP6  plan-3  CAJ  0.020
 WP6  plan-3  CL   0.020
 WP6  plan-3  CAR  0.020
 WP6  plan-3  CAS  0.020
 WP6  plan-3  CAT  0.020
 WP6  plan-3  NAU  0.020
 WP6  plan-3  CAV  0.020
 WP6  plan-3  CAW  0.020
 WP6  plan-3  NAN  0.020
 WP6  plan-3  CAO  0.020
 WP6  plan-3  HAK  0.020
 WP6  plan-3  HAR  0.020
 WP6  plan-3  HAS  0.020

