# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 09:29:26 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 6,7-dimethoxy-~{N}-(2-methyl-4-phenoxy-phenyl)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC
#
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
 6U7  6U7  6,7-dimethoxy-~{N}-(2-methyl-4-phenoxy-phenyl)quinazolin-4-amine  ligand  50  29  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6U7
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
 6U7  C4   C  CR6   0   0.516  -1.4799   0.9156   0.1162
 6U7  C5   C  CR66  0  -0.003  -2.8317   0.4572   0.0078
 6U7  C6   C  CR66  0   0.242  -3.8147   1.4605   0.0138
 6U7  N1   N  N     0  -0.462  -3.5016   2.7794   0.1015
 6U7  N3   N  N     0  -0.468  -1.2053   2.2010   0.2031
 6U7  CBB  C  CH3   0  -0.442  -7.8518   0.2823  -0.2418
 6U7  CAG  C  CR6   0   0.337  -5.5451  -0.2203  -0.1614
 6U7  CAF  C  CR16  0  -0.468  -5.1756   1.0961  -0.0734
 6U7  CAH  C  CR6   0   0.352  -4.5431  -1.2430  -0.1717
 6U7  OAY  O  O2    0  -0.458  -5.0180  -2.4917  -0.2647
 6U7  CAZ  C  CH3   0  -0.445  -4.0919  -3.5611  -0.2712
 6U7  CAC  C  CR16  0  -0.479  -3.2209  -0.8982  -0.0917
 6U7  C2   C  CR16  0   0.034  -2.2319   3.0581   0.1870
 6U7  NAK  N  NH1   0  -0.780  -0.4611   0.0228   0.1436
 6U7  CAL  C  CR6   0   0.291   0.9121   0.2919   0.2602
 6U7  CAQ  C  CR6   0   0.064   1.6748  -0.5408   1.0926
 6U7  CBC  C  CH3   0  -0.760   1.0308  -1.6466   1.8759
 6U7  CAP  C  CR16  0  -0.356   3.0437  -0.3206   1.1805
 6U7  CAM  C  CR16  0  -0.266   1.5250   1.3148  -0.4568
 6U7  CAN  C  CR16  0  -0.334   2.8901   1.5289  -0.3494
 6U7  CAO  C  CR6   0   0.316   3.6433   0.7094   0.4728
 6U7  OAR  O  O2    0  -0.516   4.9875   0.9487   0.6161
 6U7  CAS  C  CR6   0   0.362   5.8794   0.1355  -0.0175
 6U7  CAT  C  CR16  0  -0.329   7.2112   0.2705   0.3649
 6U7  CAU  C  CR16  0  -0.247   8.1824  -0.5073  -0.2447
 6U7  CAV  C  CR16  0  -0.273   7.8387  -1.4235  -1.2323
 6U7  CAW  C  CR16  0  -0.246   6.5089  -1.5477  -1.6063
 6U7  CAX  C  CR16  0  -0.341   5.5221  -0.7737  -1.0068
 6U7  H1   H  HCH3  0   0.236  -7.7818   0.9641  -1.0924
 6U7  H2   H  HCH3  0   0.267  -8.7759  -0.2843  -0.3171
 6U7  H3   H  HCH3  0   0.236  -7.8675   0.8648   0.6822
 6U7  H4   H  HCR6  0   0.288  -5.9053   1.8936  -0.0650
 6U7  H5   H  HCH3  0   0.267  -4.6763  -4.4743  -0.3456
 6U7  H6   H  HCH3  0   0.234  -3.4130  -3.5055  -1.1261
 6U7  H7   H  HCH3  0   0.233  -3.5038  -3.5933   0.6496
 6U7  H8   H  HCR6  0   0.277  -2.4763  -1.6811  -0.1128
 6U7  H9   H  HCR6  0   0.247  -1.9624   4.1073   0.2569
 6U7  H10  H  HNH1  0   0.420  -0.7094  -0.9511   0.1829
 6U7  H11  H  HCH3  0   0.253   0.6495  -2.4393   1.2262
 6U7  H12  H  HCH3  0   0.266   1.7423  -2.1091   2.5571
 6U7  H13  H  HCH3  0   0.256   0.1902  -1.2808   2.4682
 6U7  H14  H  HCR6  0   0.270   3.6469  -0.9522   1.8220
 6U7  H15  H  HCR6  0   0.272   0.9399   1.9442  -1.1096
 6U7  H16  H  HCR6  0   0.272   3.3621   2.3274  -0.9073
 6U7  H17  H  HCR6  0   0.267   7.4783   0.9812   1.1371
 6U7  H18  H  HCR6  0   0.260   9.2150  -0.3990   0.0607
 6U7  H19  H  HCR6  0   0.255   8.5980  -2.0337  -1.7024
 6U7  H20  H  HCR6  0   0.261   6.2261  -2.2538  -2.3764
 6U7  H21  H  HCR6  0   0.277   4.4925  -0.8850  -1.3198
 6U7  OBA  O  O2    0  -0.451  -6.7998  -0.6668  -0.2439

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
 6U7  CAU  CAV  aromatic  1.390  0.020  1.390
 6U7  CAU  CAT  aromatic  1.386  0.020  1.386
 6U7  CAV  CAW  aromatic  1.387  0.020  1.387
 6U7  CAT  CAS  aromatic  1.392  0.020  1.392
 6U7  CAW  CAX  aromatic  1.390  0.020  1.390
 6U7  CAS  CAX  aromatic  1.390  0.020  1.390
 6U7  CAS  OAR  single    1.363  0.020  1.363
 6U7  OAR  CAO  single    1.373  0.020  1.373
 6U7  CAP  CAO  aromatic  1.386  0.020  1.386
 6U7  CAP  CAQ  aromatic  1.389  0.020  1.389
 6U7  CAO  CAN  aromatic  1.384  0.020  1.384
 6U7  CBC  CAQ  single    1.500  0.020  1.500
 6U7  CAQ  CAL  aromatic  1.403  0.020  1.403
 6U7  CAN  CAM  aromatic  1.386  0.020  1.386
 6U7  CAL  CAM  aromatic  1.391  0.020  1.391
 6U7  CAL  NAK  single    1.404  0.020  1.404
 6U7  N3   C2   aromatic  1.337  0.020  1.337
 6U7  N3   C4   aromatic  1.317  0.020  1.317
 6U7  C2   N1   aromatic  1.303  0.020  1.303
 6U7  NAK  C4   single    1.355  0.020  1.355
 6U7  C4   C5   aromatic  1.431  0.020  1.431
 6U7  N1   C6   aromatic  1.358  0.020  1.358
 6U7  C5   C6   aromatic  1.405  0.020  1.405
 6U7  C5   CAC  aromatic  1.414  0.020  1.414
 6U7  C6   CAF  aromatic  1.411  0.020  1.411
 6U7  CAC  CAH  aromatic  1.369  0.020  1.369
 6U7  CAF  CAG  aromatic  1.370  0.020  1.370
 6U7  CAH  CAG  aromatic  1.432  0.020  1.432
 6U7  CAH  OAY  single    1.339  0.020  1.339
 6U7  CAG  OBA  single    1.334  0.020  1.334
 6U7  OAY  CAZ  single    1.415  0.020  1.415
 6U7  CBB  OBA  single    1.417  0.020  1.417
 6U7  CBB  H1   single    0.970  0.020  1.090
 6U7  CBB  H2   single    0.970  0.020  1.090
 6U7  CBB  H3   single    0.970  0.020  1.090
 6U7  CAF  H4   single    0.930  0.020  1.080
 6U7  CAZ  H5   single    0.970  0.020  1.090
 6U7  CAZ  H6   single    0.970  0.020  1.090
 6U7  CAZ  H7   single    0.970  0.020  1.090
 6U7  CAC  H8   single    0.930  0.020  1.080
 6U7  C2   H9   single    0.930  0.020  1.080
 6U7  NAK  H10  single    0.860  0.020  1.020
 6U7  CBC  H11  single    0.970  0.020  1.090
 6U7  CBC  H12  single    0.970  0.020  1.090
 6U7  CBC  H13  single    0.970  0.020  1.090
 6U7  CAP  H14  single    0.930  0.020  1.080
 6U7  CAM  H15  single    0.930  0.020  1.080
 6U7  CAN  H16  single    0.930  0.020  1.080
 6U7  CAT  H17  single    0.930  0.020  1.080
 6U7  CAU  H18  single    0.930  0.020  1.080
 6U7  CAV  H19  single    0.930  0.020  1.080
 6U7  CAW  H20  single    0.930  0.020  1.080
 6U7  CAX  H21  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
 6U7  NAK  C4   N3   119.00  3.000
 6U7  NAK  C4   C5   120.05  3.000
 6U7  N3   C4   C5   120.95  3.000
 6U7  CAC  C5   C6   119.51  3.000
 6U7  CAC  C5   C4   124.91  3.000
 6U7  C6   C5   C4   115.59  3.000
 6U7  CAF  C6   N1   118.48  3.000
 6U7  CAF  C6   C5   119.34  3.000
 6U7  N1   C6   C5   122.17  3.000
 6U7  C2   N1   C6   115.89  3.000
 6U7  C2   N3   C4   117.68  3.000
 6U7  H3   CBB  H2   108.93  3.000
 6U7  H3   CBB  H1   109.07  3.000
 6U7  H2   CBB  H1   109.02  3.000
 6U7  H3   CBB  OBA  111.66  3.000
 6U7  H2   CBB  OBA  106.38  3.000
 6U7  H1   CBB  OBA  111.68  3.000
 6U7  CAH  CAG  CAF  119.87  3.000
 6U7  CAH  CAG  OBA  114.75  3.000
 6U7  CAF  CAG  OBA  125.38  3.000
 6U7  H4   CAF  CAG  121.82  3.000
 6U7  H4   CAF  C6   117.38  3.000
 6U7  CAG  CAF  C6   120.80  3.000
 6U7  CAC  CAH  OAY  125.56  3.000
 6U7  OAY  CAH  CAG  114.73  3.000
 6U7  CAC  CAH  CAG  119.72  3.000
 6U7  CAZ  OAY  CAH  118.23  3.000
 6U7  H7   CAZ  H6   109.04  3.000
 6U7  H7   CAZ  H5   108.80  3.000
 6U7  H6   CAZ  H5   108.85  3.000
 6U7  H7   CAZ  OAY  111.75  3.000
 6U7  H6   CAZ  OAY  111.82  3.000
 6U7  H5   CAZ  OAY  106.47  3.000
 6U7  H8   CAC  CAH  118.81  3.000
 6U7  H8   CAC  C5   120.42  3.000
 6U7  CAH  CAC  C5   120.76  3.000
 6U7  H9   C2   N3   115.34  3.000
 6U7  H9   C2   N1   116.94  3.000
 6U7  N3   C2   N1   127.72  3.000
 6U7  H10  NAK  CAL  115.07  3.000
 6U7  H10  NAK  C4   116.94  3.000
 6U7  CAL  NAK  C4   127.65  3.000
 6U7  CAM  CAL  CAQ  120.18  3.000
 6U7  CAM  CAL  NAK  121.93  3.000
 6U7  CAQ  CAL  NAK  117.85  3.000
 6U7  CAP  CAQ  CBC  120.45  3.000
 6U7  CBC  CAQ  CAL  120.92  3.000
 6U7  CAP  CAQ  CAL  118.63  3.000
 6U7  H13  CBC  H12  107.84  3.000
 6U7  H13  CBC  H11  107.27  3.000
 6U7  H12  CBC  H11  106.96  3.000
 6U7  H13  CBC  CAQ  111.53  3.000
 6U7  H12  CBC  CAQ  111.06  3.000
 6U7  H11  CBC  CAQ  111.95  3.000
 6U7  H14  CAP  CAO  119.64  3.000
 6U7  H14  CAP  CAQ  119.57  3.000
 6U7  CAO  CAP  CAQ  120.78  3.000
 6U7  H15  CAM  CAN  119.39  3.000
 6U7  H15  CAM  CAL  120.11  3.000
 6U7  CAN  CAM  CAL  120.50  3.000
 6U7  H16  CAN  CAO  120.38  3.000
 6U7  H16  CAN  CAM  120.24  3.000
 6U7  CAO  CAN  CAM  119.38  3.000
 6U7  OAR  CAO  CAN  119.45  3.000
 6U7  CAN  CAO  CAP  120.53  3.000
 6U7  OAR  CAO  CAP  119.99  3.000
 6U7  CAS  OAR  CAO  119.22  3.000
 6U7  CAX  CAS  CAT  120.31  3.000
 6U7  CAX  CAS  OAR  123.56  3.000
 6U7  CAT  CAS  OAR  116.13  3.000
 6U7  H17  CAT  CAU  120.61  3.000
 6U7  H17  CAT  CAS  119.70  3.000
 6U7  CAU  CAT  CAS  119.69  3.000
 6U7  H18  CAU  CAV  120.15  3.000
 6U7  H18  CAU  CAT  119.24  3.000
 6U7  CAV  CAU  CAT  120.61  3.000
 6U7  H19  CAV  CAW  120.36  3.000
 6U7  H19  CAV  CAU  120.46  3.000
 6U7  CAW  CAV  CAU  119.18  3.000
 6U7  H20  CAW  CAX  118.98  3.000
 6U7  H20  CAW  CAV  120.05  3.000
 6U7  CAX  CAW  CAV  120.96  3.000
 6U7  H21  CAX  CAW  119.58  3.000
 6U7  H21  CAX  CAS  121.17  3.000
 6U7  CAW  CAX  CAS  119.25  3.000
 6U7  CAG  OBA  CBB  118.29  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
 6U7  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 6U7  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 6U7  CONST_03  CAF  C6   C5   C4    180.00   0.0  0
 6U7  CONST_04  CAH  CAC  C5   C4    180.00   0.0  0
 6U7  CONST_05  C2   N3   C4   C5      0.00   0.0  0
 6U7  CONST_06  C2   N1   C6   C5      0.00   0.0  0
 6U7  CONST_07  CAG  CAF  C6   C5      0.00   0.0  0
 6U7  CONST_08  CAG  CAH  CAC  C5      0.00   0.0  0
 6U7  CONST_09  N3   C2   N1   C6      0.00   0.0  0
 6U7  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 6U7  CONST_11  CAH  CAC  C5   C6      0.00   0.0  0
 6U7  CONST_12  CAH  CAG  CAF  C6      0.00   0.0  0
 6U7  CONST_13  CAC  C5   C6   N1    180.00   0.0  0
 6U7  CONST_14  CAG  CAF  C6   N1    180.00   0.0  0
 6U7  CONST_15  CAC  C5   C4   N3    180.00   0.0  0
 6U7  CONST_16  C2   N1   C6   CAF   180.00   0.0  0
 6U7  CONST_17  CAC  C5   C6   CAF     0.00   0.0  0
 6U7  CONST_18  CAC  CAH  CAG  CAF     0.00   0.0  0
 6U7  CONST_19  CAO  CAP  CAQ  CAL     0.00   0.0  0
 6U7  CONST_20  CAO  CAN  CAM  CAL     0.00   0.0  0
 6U7  CONST_21  CAN  CAO  CAP  CAQ     0.00   0.0  0
 6U7  CONST_22  CAN  CAM  CAL  CAQ     0.00   0.0  0
 6U7  CONST_23  CAM  CAN  CAO  CAP     0.00   0.0  0
 6U7  CONST_24  CAM  CAL  CAQ  CAP     0.00   0.0  0
 6U7  CONST_25  CAV  CAU  CAT  CAS     0.00   0.0  0
 6U7  CONST_26  CAV  CAW  CAX  CAS     0.00   0.0  0
 6U7  CONST_27  CAW  CAV  CAU  CAT     0.00   0.0  0
 6U7  CONST_28  CAW  CAX  CAS  CAT     0.00   0.0  0
 6U7  CONST_29  CAX  CAW  CAV  CAU     0.00   0.0  0
 6U7  CONST_30  CAX  CAS  CAT  CAU     0.00   0.0  0
 6U7  CONST_31  OAY  CAH  CAC  C5    180.00   0.0  0
 6U7  CONST_32  NAK  C4   C5   C6    180.00   0.0  0
 6U7  CONST_33  OBA  CAG  CAF  C6    180.00   0.0  0
 6U7  CONST_34  CAC  CAH  CAG  OBA   180.00   0.0  0
 6U7  CONST_35  OAY  CAH  CAG  CAF   180.00   0.0  0
 6U7  CONST_36  NAK  C4   C5   CAC     0.00   0.0  0
 6U7  CONST_37  NAK  C4   N3   C2    180.00   0.0  0
 6U7  CONST_38  CAP  CAQ  CAL  NAK   180.00   0.0  0
 6U7  CONST_39  CAN  CAM  CAL  NAK   180.00   0.0  0
 6U7  CONST_40  OAR  CAO  CAP  CAQ   180.00   0.0  0
 6U7  CONST_41  CAO  CAP  CAQ  CBC   180.00   0.0  0
 6U7  CONST_42  CAM  CAL  CAQ  CBC   180.00   0.0  0
 6U7  CONST_43  OAR  CAO  CAN  CAM   180.00   0.0  0
 6U7  CONST_44  CAU  CAT  CAS  OAR   180.00   0.0  0
 6U7  CONST_45  CAW  CAX  CAS  OAR   180.00   0.0  0
 6U7  CONST_46  H9   C2   N3   C4    180.00   0.0  0
 6U7  CONST_47  H8   CAC  C5   C4      0.00   0.0  0
 6U7  CONST_48  H4   CAF  C6   C5    180.00   0.0  0
 6U7  CONST_49  H14  CAP  CAQ  CAL   180.00   0.0  0
 6U7  CONST_50  H16  CAN  CAM  CAL   180.00   0.0  0
 6U7  CONST_51  H15  CAM  CAL  CAQ   180.00   0.0  0
 6U7  CONST_52  H18  CAU  CAT  CAS   180.00   0.0  0
 6U7  CONST_53  H20  CAW  CAX  CAS   180.00   0.0  0
 6U7  CONST_54  H19  CAV  CAU  CAT   180.00   0.0  0
 6U7  CONST_55  H21  CAX  CAS  CAT   180.00   0.0  0
 6U7  CONST_56  H17  CAT  CAU  CAV   180.00   0.0  0
 6U7  Var_01    CAQ  CAL  NAK  C4    138.78  30.0  2
 6U7  Var_02    CAL  NAK  C4   C5   -179.22  30.0  2
 6U7  Var_03    CAT  CAS  OAR  CAO  -168.30  30.0  2
 6U7  Var_04    CAF  CAG  OBA  CBB    -0.00  30.0  2
 6U7  Var_05    CAC  CAH  OAY  CAZ     0.57  30.0  2
 6U7  Var_06    H11  CBC  CAQ  CAL    67.55  30.0  2
 6U7  Var_07    H1   CBB  OBA  CAG    61.06  30.0  3
 6U7  Var_08    H5   CAZ  OAY  CAH   179.64  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
 6U7  plan-1  NAK  0.020
 6U7  plan-1  CAL  0.020
 6U7  plan-1  CAQ  0.020
 6U7  plan-1  CBC  0.020
 6U7  plan-1  CAP  0.020
 6U7  plan-1  CAM  0.020
 6U7  plan-1  CAN  0.020
 6U7  plan-1  CAO  0.020
 6U7  plan-1  OAR  0.020
 6U7  plan-1  H14  0.020
 6U7  plan-1  H15  0.020
 6U7  plan-1  H16  0.020
 6U7  plan-2  OAR  0.020
 6U7  plan-2  CAS  0.020
 6U7  plan-2  CAT  0.020
 6U7  plan-2  CAU  0.020
 6U7  plan-2  CAV  0.020
 6U7  plan-2  CAW  0.020
 6U7  plan-2  CAX  0.020
 6U7  plan-2  H17  0.020
 6U7  plan-2  H18  0.020
 6U7  plan-2  H19  0.020
 6U7  plan-2  H20  0.020
 6U7  plan-2  H21  0.020
 6U7  plan-3  C4   0.020
 6U7  plan-3  C5   0.020
 6U7  plan-3  C6   0.020
 6U7  plan-3  N1   0.020
 6U7  plan-3  N3   0.020
 6U7  plan-3  CAG  0.020
 6U7  plan-3  CAF  0.020
 6U7  plan-3  CAH  0.020
 6U7  plan-3  OAY  0.020
 6U7  plan-3  CAC  0.020
 6U7  plan-3  C2   0.020
 6U7  plan-3  NAK  0.020
 6U7  plan-3  H4   0.020
 6U7  plan-3  H8   0.020
 6U7  plan-3  H9   0.020
 6U7  plan-3  OBA  0.020

