# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 17:52:29 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2c(NCc3ccc(F)cc3)nc(nc2c1)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
 8OW  8OW  ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine  ligand  43  26  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8OW
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
 8OW  C4   C  CR6   0   0.537  -0.1865   0.4102  -0.0212
 8OW  C5   C  CR66  0  -0.043  -0.7788   1.7144  -0.0289
 8OW  C6   C  CR66  0   0.274  -2.1907   1.7473  -0.0385
 8OW  N1   N  N     0  -0.503  -2.9277   0.6044  -0.0330
 8OW  N3   N  N     0  -0.518  -0.9377  -0.6767  -0.0157
 8OW  CAU  C  CR16  0  -0.268   3.9737  -0.8732  -1.1885
 8OW  CAV  C  CR16  0  -0.398   5.3507  -0.7015  -1.1910
 8OW  CAW  C  CR6   0   0.519   5.9998  -0.5755   0.0220
 8OW  FAZ  F  F     0  -0.315   7.3322  -0.4113   0.0310
 8OW  CAX  C  CR16  0  -0.397   5.3243  -0.6175   1.2265
 8OW  CAY  C  CR16  0  -0.266   3.9480  -0.7906   1.2059
 8OW  CAT  C  CR6   0   0.033   3.2580  -0.9212   0.0041
 8OW  CAN  C  CH2   0  -0.309   1.7634  -1.0713  -0.0051
 8OW  NAL  N  NH1   0  -0.670   1.1410   0.2403  -0.0206
 8OW  CAF  C  CR16  0  -0.301  -0.0745   2.9321  -0.0248
 8OW  CAA  C  CR16  0  -0.322  -0.7344   4.1293  -0.0364
 8OW  CAB  C  CR6   0   0.345  -2.1530   4.1748  -0.0533
 8OW  NAM  N  NH2   0  -0.859  -2.7863   5.3807  -0.1185
 8OW  CAC  C  CR16  0  -0.425  -2.8576   2.9800  -0.0496
 8OW  C2   C  CR6   0   0.365  -2.2713  -0.5257  -0.0198
 8OW  CAK  C  CR6   0  -0.010  -3.0646  -1.7792  -0.0080
 8OW  CAO  C  CR16  0  -0.286  -4.4598  -1.7368  -0.0038
 8OW  CAP  C  CR16  0  -0.241  -5.2005  -2.9083   0.0084
 8OW  CAQ  C  CR16  0  -0.258  -4.5602  -4.1417   0.0163
 8OW  CAR  C  CR16  0  -0.240  -3.1726  -4.1935   0.0119
 8OW  CAS  C  CR16  0  -0.290  -2.4302  -3.0217   0.0003
 8OW  H1   H  HCR6  0   0.266   3.4531  -0.9785  -2.1325
 8OW  H2   H  HCR6  0   0.282   5.9071  -0.6683  -2.1185
 8OW  H3   H  HCR6  0   0.282   5.8601  -0.5188   2.1614
 8OW  H4   H  HCR6  0   0.267   3.4065  -0.8298   2.1433
 8OW  H5   H  HCH2  0   0.254   1.4436  -1.6439  -0.8788
 8OW  H6   H  HCH2  0   0.254   1.4312  -1.6280   0.8743
 8OW  H7   H  HNH1  0   0.410   1.7462   1.0428  -0.0228
 8OW  H8   H  HCR6  0   0.253   1.0082   2.9521  -0.0123
 8OW  H9   H  HCR6  0   0.268  -0.1716   5.0546  -0.0349
 8OW  H10  H  HNH2  0   0.389  -3.7645   5.4060   0.1163
 8OW  H11  H  HNH2  0   0.389  -2.2766   6.1929   0.1861
 8OW  H12  H  HCR6  0   0.254  -3.9412   2.9808  -0.0550
 8OW  H13  H  HCR6  0   0.250  -4.9631  -0.7796  -0.0099
 8OW  H14  H  HCR6  0   0.256  -6.2817  -2.8588   0.0124
 8OW  H15  H  HCR6  0   0.258  -5.1405  -5.0553   0.0264
 8OW  H16  H  HCR6  0   0.256  -2.6651  -5.1496   0.0176
 8OW  H17  H  HCR6  0   0.259  -1.3498  -3.0671  -0.0028

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
 8OW  NAM  CAB  single    1.364  0.020  1.364
 8OW  CAB  CAC  aromatic  1.387  0.020  1.387
 8OW  CAB  CAA  aromatic  1.419  0.020  1.419
 8OW  CAC  C6   aromatic  1.402  0.020  1.402
 8OW  CAA  CAF  aromatic  1.367  0.020  1.367
 8OW  C6   N1   aromatic  1.360  0.020  1.360
 8OW  C6   C5   aromatic  1.412  0.020  1.412
 8OW  N1   C2   aromatic  1.307  0.020  1.307
 8OW  CAS  CAR  aromatic  1.387  0.020  1.387
 8OW  CAS  CAK  aromatic  1.395  0.020  1.395
 8OW  CAR  CAQ  aromatic  1.389  0.020  1.389
 8OW  CAF  C5   aromatic  1.407  0.020  1.407
 8OW  C5   C4   aromatic  1.432  0.020  1.432
 8OW  C2   CAK  single    1.484  0.020  1.484
 8OW  C2   N3   aromatic  1.342  0.020  1.342
 8OW  CAK  CAO  aromatic  1.396  0.020  1.396
 8OW  CAQ  CAP  aromatic  1.390  0.020  1.390
 8OW  C4   N3   aromatic  1.321  0.020  1.321
 8OW  C4   NAL  single    1.338  0.020  1.338
 8OW  CAO  CAP  aromatic  1.386  0.020  1.386
 8OW  NAL  CAN  single    1.452  0.020  1.452
 8OW  CAN  CAT  single    1.502  0.020  1.502
 8OW  CAY  CAT  aromatic  1.392  0.020  1.392
 8OW  CAY  CAX  aromatic  1.387  0.020  1.387
 8OW  CAT  CAU  aromatic  1.392  0.020  1.392
 8OW  CAX  CAW  aromatic  1.382  0.020  1.382
 8OW  CAU  CAV  aromatic  1.388  0.020  1.388
 8OW  CAW  CAV  aromatic  1.381  0.020  1.381
 8OW  CAW  FAZ  single    1.343  0.020  1.343
 8OW  CAU  H1   single    0.930  0.020  1.080
 8OW  CAV  H2   single    0.930  0.020  1.080
 8OW  CAX  H3   single    0.930  0.020  1.080
 8OW  CAY  H4   single    0.930  0.020  1.080
 8OW  CAN  H5   single    0.970  0.020  1.090
 8OW  CAN  H6   single    0.970  0.020  1.090
 8OW  NAL  H7   single    0.860  0.020  1.020
 8OW  CAF  H8   single    0.930  0.020  1.080
 8OW  CAA  H9   single    0.930  0.020  1.080
 8OW  NAM  H10  single    0.890  0.020  1.040
 8OW  NAM  H11  single    0.890  0.020  1.040
 8OW  CAC  H12  single    0.930  0.020  1.080
 8OW  CAO  H13  single    0.930  0.020  1.080
 8OW  CAP  H14  single    0.930  0.020  1.080
 8OW  CAQ  H15  single    0.930  0.020  1.080
 8OW  CAR  H16  single    0.930  0.020  1.080
 8OW  CAS  H17  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
 8OW  NAL  C4   N3   117.36  3.000
 8OW  NAL  C4   C5   121.72  3.000
 8OW  N3   C4   C5   120.93  3.000
 8OW  CAF  C5   C6   118.71  3.000
 8OW  CAF  C5   C4   125.53  3.000
 8OW  C6   C5   C4   115.76  3.000
 8OW  CAC  C6   N1   118.77  3.000
 8OW  N1   C6   C5   121.48  3.000
 8OW  CAC  C6   C5   119.75  3.000
 8OW  C2   N1   C6   117.03  3.000
 8OW  C2   N3   C4   118.19  3.000
 8OW  H1   CAU  CAT  119.76  3.000
 8OW  H1   CAU  CAV  119.17  3.000
 8OW  CAT  CAU  CAV  121.07  3.000
 8OW  H2   CAV  CAW  120.54  3.000
 8OW  H2   CAV  CAU  121.04  3.000
 8OW  CAW  CAV  CAU  118.42  3.000
 8OW  CAX  CAW  FAZ  118.88  3.000
 8OW  FAZ  CAW  CAV  118.91  3.000
 8OW  CAX  CAW  CAV  122.21  3.000
 8OW  H3   CAX  CAY  121.03  3.000
 8OW  H3   CAX  CAW  120.56  3.000
 8OW  CAY  CAX  CAW  118.41  3.000
 8OW  H4   CAY  CAT  119.74  3.000
 8OW  H4   CAY  CAX  119.18  3.000
 8OW  CAT  CAY  CAX  121.09  3.000
 8OW  CAN  CAT  CAY  120.52  3.000
 8OW  CAY  CAT  CAU  118.80  3.000
 8OW  CAN  CAT  CAU  120.66  3.000
 8OW  H6   CAN  H5   106.72  3.000
 8OW  H6   CAN  NAL  109.79  3.000
 8OW  H5   CAN  NAL  109.85  3.000
 8OW  H6   CAN  CAT  110.40  3.000
 8OW  H5   CAN  CAT  110.40  3.000
 8OW  NAL  CAN  CAT  109.65  3.000
 8OW  H7   NAL  CAN  117.60  3.000
 8OW  H7   NAL  C4   119.73  3.000
 8OW  CAN  NAL  C4   122.68  3.000
 8OW  H8   CAF  CAA  117.81  3.000
 8OW  H8   CAF  C5   121.10  3.000
 8OW  CAA  CAF  C5   121.09  3.000
 8OW  H9   CAA  CAB  119.47  3.000
 8OW  H9   CAA  CAF  119.83  3.000
 8OW  CAB  CAA  CAF  120.70  3.000
 8OW  CAC  CAB  NAM  121.73  3.000
 8OW  CAC  CAB  CAA  118.69  3.000
 8OW  NAM  CAB  CAA  119.54  3.000
 8OW  H11  NAM  H10  113.67  3.000
 8OW  H11  NAM  CAB  117.65  3.000
 8OW  H10  NAM  CAB  117.55  3.000
 8OW  H12  CAC  CAB  120.48  3.000
 8OW  H12  CAC  C6   118.46  3.000
 8OW  CAB  CAC  C6   121.05  3.000
 8OW  CAK  C2   N3   115.87  3.000
 8OW  N3   C2   N1   126.62  3.000
 8OW  CAK  C2   N1   117.52  3.000
 8OW  CAS  CAK  CAO  118.79  3.000
 8OW  CAO  CAK  C2   120.59  3.000
 8OW  CAS  CAK  C2   120.62  3.000
 8OW  H13  CAO  CAP  119.96  3.000
 8OW  H13  CAO  CAK  119.47  3.000
 8OW  CAP  CAO  CAK  120.57  3.000
 8OW  H14  CAP  CAQ  120.06  3.000
 8OW  H14  CAP  CAO  119.69  3.000
 8OW  CAQ  CAP  CAO  120.26  3.000
 8OW  H15  CAQ  CAR  120.29  3.000
 8OW  H15  CAQ  CAP  120.14  3.000
 8OW  CAR  CAQ  CAP  119.57  3.000
 8OW  H16  CAR  CAS  119.69  3.000
 8OW  H16  CAR  CAQ  120.09  3.000
 8OW  CAS  CAR  CAQ  120.22  3.000
 8OW  H17  CAS  CAR  119.95  3.000
 8OW  H17  CAS  CAK  119.46  3.000
 8OW  CAR  CAS  CAK  120.60  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
 8OW  CONST_01  CAC  C6   C5   C4    180.00   0.0  0
 8OW  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 8OW  CONST_03  CAA  CAF  C5   C4    180.00   0.0  0
 8OW  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 8OW  CONST_05  CAK  C2   N3   C4    180.00   0.0  0
 8OW  CONST_06  CAB  CAC  C6   C5      0.00   0.0  0
 8OW  CONST_07  C2   N1   C6   C5      0.00   0.0  0
 8OW  CONST_08  CAB  CAA  CAF  C5      0.00   0.0  0
 8OW  CONST_09  C2   N3   C4   C5      0.00   0.0  0
 8OW  CONST_10  CAA  CAB  CAC  C6      0.00   0.0  0
 8OW  CONST_11  CAK  C2   N1   C6    180.00   0.0  0
 8OW  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 8OW  CONST_13  CAA  CAF  C5   C6      0.00   0.0  0
 8OW  CONST_14  N3   C4   C5   C6      0.00   0.0  0
 8OW  CONST_15  CAB  CAC  C6   N1    180.00   0.0  0
 8OW  CONST_16  CAF  C5   C6   N1    180.00   0.0  0
 8OW  CONST_17  CAS  CAK  C2   N1    180.00   0.0  0
 8OW  CONST_18  CAO  CAK  C2   N1      0.00   0.0  0
 8OW  CONST_19  CAS  CAK  C2   N3      0.00   0.0  0
 8OW  CONST_20  CAO  CAK  C2   N3    180.00   0.0  0
 8OW  CONST_21  CAF  C5   C4   N3    180.00   0.0  0
 8OW  CONST_22  CAX  CAY  CAT  CAU     0.00   0.0  0
 8OW  CONST_23  CAX  CAW  CAV  CAU     0.00   0.0  0
 8OW  CONST_24  CAY  CAT  CAU  CAV     0.00   0.0  0
 8OW  CONST_25  CAY  CAX  CAW  CAV     0.00   0.0  0
 8OW  CONST_26  CAT  CAY  CAX  CAW     0.00   0.0  0
 8OW  CONST_27  CAT  CAU  CAV  CAW     0.00   0.0  0
 8OW  CONST_28  CAC  CAB  CAA  CAF     0.00   0.0  0
 8OW  CONST_29  CAC  C6   C5   CAF     0.00   0.0  0
 8OW  CONST_30  C2   N1   C6   CAC   180.00   0.0  0
 8OW  CONST_31  CAR  CAS  CAK  C2    180.00   0.0  0
 8OW  CONST_32  CAP  CAO  CAK  C2    180.00   0.0  0
 8OW  CONST_33  CAQ  CAR  CAS  CAK     0.00   0.0  0
 8OW  CONST_34  CAQ  CAP  CAO  CAK     0.00   0.0  0
 8OW  CONST_35  CAR  CAS  CAK  CAO     0.00   0.0  0
 8OW  CONST_36  CAR  CAQ  CAP  CAO     0.00   0.0  0
 8OW  CONST_37  CAS  CAR  CAQ  CAP     0.00   0.0  0
 8OW  CONST_38  CAS  CAK  CAO  CAP     0.00   0.0  0
 8OW  CONST_39  NAM  CAB  CAC  C6    180.00   0.0  0
 8OW  CONST_40  NAL  C4   C5   C6    180.00   0.0  0
 8OW  CONST_41  FAZ  CAW  CAV  CAU   180.00   0.0  0
 8OW  CONST_42  CAN  CAT  CAU  CAV   180.00   0.0  0
 8OW  CONST_43  CAY  CAX  CAW  FAZ   180.00   0.0  0
 8OW  CONST_44  CAN  CAT  CAY  CAX   180.00   0.0  0
 8OW  CONST_45  CAF  C5   C4   NAL     0.00   0.0  0
 8OW  CONST_46  C2   N3   C4   NAL   180.00   0.0  0
 8OW  CONST_47  NAM  CAB  CAA  CAF   180.00   0.0  0
 8OW  CONST_48  H8   CAF  C5   C4      0.00   0.0  0
 8OW  CONST_49  H12  CAC  C6   C5    180.00   0.0  0
 8OW  CONST_50  H9   CAA  CAF  C5    180.00   0.0  0
 8OW  CONST_51  H4   CAY  CAT  CAU   180.00   0.0  0
 8OW  CONST_52  H3   CAX  CAW  CAV   180.00   0.0  0
 8OW  CONST_53  H1   CAU  CAV  CAW   180.00   0.0  0
 8OW  CONST_54  H2   CAV  CAW  CAX   180.00   0.0  0
 8OW  CONST_55  H17  CAS  CAK  C2      0.00   0.0  0
 8OW  CONST_56  H13  CAO  CAK  C2      0.00   0.0  0
 8OW  CONST_57  H16  CAR  CAS  CAK   180.00   0.0  0
 8OW  CONST_58  H14  CAP  CAO  CAK   180.00   0.0  0
 8OW  CONST_59  H15  CAQ  CAP  CAO   180.00   0.0  0
 8OW  CONST_60  CAN  NAL  C4   C5    180.00   0.0  0
 8OW  CONST_61  CAN  NAL  C4   N3      0.00   0.0  0
 8OW  CONST_62  H7   NAL  C4   C5      0.00   0.0  0
 8OW  Var_01    CAT  CAN  NAL  C4   -179.48  30.0  3
 8OW  Var_02    NAL  CAN  CAT  CAU   -90.61  30.0  2

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
 8OW  plan-1  CAU  0.020
 8OW  plan-1  CAV  0.020
 8OW  plan-1  CAW  0.020
 8OW  plan-1  FAZ  0.020
 8OW  plan-1  CAX  0.020
 8OW  plan-1  CAY  0.020
 8OW  plan-1  CAT  0.020
 8OW  plan-1  CAN  0.020
 8OW  plan-1  H1   0.020
 8OW  plan-1  H2   0.020
 8OW  plan-1  H3   0.020
 8OW  plan-1  H4   0.020
 8OW  plan-2  C2   0.020
 8OW  plan-2  CAK  0.020
 8OW  plan-2  CAO  0.020
 8OW  plan-2  CAP  0.020
 8OW  plan-2  CAQ  0.020
 8OW  plan-2  CAR  0.020
 8OW  plan-2  CAS  0.020
 8OW  plan-2  H13  0.020
 8OW  plan-2  H14  0.020
 8OW  plan-2  H15  0.020
 8OW  plan-2  H16  0.020
 8OW  plan-2  H17  0.020
 8OW  plan-3  C4   0.020
 8OW  plan-3  C5   0.020
 8OW  plan-3  C6   0.020
 8OW  plan-3  N1   0.020
 8OW  plan-3  N3   0.020
 8OW  plan-3  NAL  0.020
 8OW  plan-3  CAF  0.020
 8OW  plan-3  CAA  0.020
 8OW  plan-3  CAB  0.020
 8OW  plan-3  NAM  0.020
 8OW  plan-3  CAC  0.020
 8OW  plan-3  C2   0.020
 8OW  plan-3  CAK  0.020
 8OW  plan-3  H8   0.020
 8OW  plan-3  H9   0.020
 8OW  plan-3  H12  0.020
 8OW  plan-4  C4   0.020
 8OW  plan-4  CAN  0.020
 8OW  plan-4  NAL  0.020
 8OW  plan-4  H7   0.020
 8OW  plan-5  CAB  0.020
 8OW  plan-5  NAM  0.020
 8OW  plan-5  H10  0.020
 8OW  plan-5  H11  0.020

