# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 01:18:08 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2c(NCCc3ccccc3)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
 6RG  6RG  2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine  ligand  46  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6RG
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
 6RG  N1    N  N     0  -0.515  -0.5380  -0.4234  -0.0025
 6RG  C2    C  CR6   0   0.364  -1.7178  -1.0629  -0.0130
 6RG  N3    N  N     0  -0.503  -2.9041  -0.5135  -0.0275
 6RG  C4    C  CR66  0   0.276  -2.9555   0.8454  -0.0342
 6RG  C5    C  CR66  0  -0.055  -1.7797   1.6268  -0.0237
 6RG  C6    C  CR6   0   0.542  -0.5458   0.8985  -0.0075
 6RG  CAB   C  CR16  0  -0.271   6.8191  -0.2262  -0.0041
 6RG  CAC   C  CR16  0  -0.258  -1.5303  -5.3378  -0.0095
 6RG  CAD   C  CR16  0  -0.240   6.2126   0.1285  -1.2022
 6RG  CAE   C  CR16  0  -0.240   6.2074   0.1063   1.1977
 6RG  CAF   C  CR16  0  -0.240  -0.3613  -4.5884  -0.0022
 6RG  CAG   C  CR16  0  -0.241  -2.7607  -4.6912  -0.0171
 6RG  CAH   C  CR16  0  -0.306   5.0021   0.8087  -1.1958
 6RG  CAI   C  CR16  0  -0.305   4.9971   0.7868   1.1989
 6RG  CAJ   C  CR16  0  -0.290  -0.4208  -3.2023  -0.0026
 6RG  CAK   C  CR16  0  -0.286  -2.8213  -3.3066  -0.0175
 6RG  CAL   C  CR16  0  -0.323  -3.1270   3.6311  -0.0523
 6RG  CAM   C  CR16  0  -0.301  -1.9004   3.0282  -0.0299
 6RG  CAN   C  CR16  0  -0.425  -4.2088   1.4731  -0.0522
 6RG  CAO   C  CH2   0  -0.226   1.9062   0.8340   0.0035
 6RG  CAP   C  CH2   0  -0.569   3.0483   1.8451   0.0069
 6RG  NAS   N  NH1   0  -0.684   0.6353   1.5259   0.0019
 6RG  CAT   C  CR6   0   0.345  -4.3160   2.8559  -0.0677
 6RG  CAU   C  CR6   0   0.126   4.3796   1.1475   0.0034
 6RG  CAV   C  CR6   0  -0.012  -1.6514  -2.5452  -0.0105
 6RG  HNAA  H  HNH2  0   0.389  -5.5701   4.4480   0.1306
 6RG  HNAB  H  HNH2  0   0.389  -6.3431   2.9506   0.1090
 6RG  HAC   H  HCR6  0   0.258  -1.4840  -6.4191  -0.0098
 6RG  HAD   H  HCR6  0   0.254   6.6842  -0.1201  -2.1444
 6RG  HAE   H  HCR6  0   0.254   6.6746  -0.1601   2.1372
 6RG  HAF   H  HCR6  0   0.256   0.6009  -5.0843   0.0040
 6RG  HAG   H  HCR6  0   0.256  -3.6757  -5.2695  -0.0231
 6RG  HAH   H  HCR6  0   0.248   4.5377   1.0833  -2.1358
 6RG  HAI   H  HCR6  0   0.248   4.5287   1.0441   2.1418
 6RG  HAJ   H  HCR6  0   0.258   0.4902  -2.6194   0.0024
 6RG  HAK   H  HCR6  0   0.250  -3.7801  -2.8058  -0.0239
 6RG  HAL   H  HCR6  0   0.268  -3.1975   4.7118  -0.0588
 6RG  HAM   H  HCR6  0   0.253  -1.0252   3.6658  -0.0158
 6RG  HAN   H  HCR6  0   0.254  -5.0962   0.8513  -0.0574
 6RG  HAO   H  HCH2  0   0.239   1.9847   0.1866  -0.8742
 6RG  HAOA  H  HCH2  0   0.239   1.9813   0.1847   0.8799
 6RG  HAP   H  HCH2  0   0.259   2.9630   2.4925  -0.8700
 6RG  HAPA  H  HCH2  0   0.259   2.9633   2.4861   0.8886
 6RG  HNAS  H  HNH1  0   0.412   0.6548   2.5311  -0.0105
 6RG  NAA   N  NH2   0  -0.860  -5.5257   3.4808  -0.1429
 6RG  HAB   H  HCR6  0   0.254   7.7633  -0.7556  -0.0068

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
 6RG  C6   N1    aromatic  1.322  0.020  1.322
 6RG  N1   C2    aromatic  1.342  0.020  1.342
 6RG  C2   N3    aromatic  1.307  0.020  1.307
 6RG  C2   CAV   single    1.484  0.020  1.484
 6RG  C4   N3    aromatic  1.360  0.020  1.360
 6RG  C5   C4    aromatic  1.412  0.020  1.412
 6RG  C4   CAN   aromatic  1.402  0.020  1.402
 6RG  CAM  C5    aromatic  1.407  0.020  1.407
 6RG  C6   C5    aromatic  1.433  0.020  1.433
 6RG  NAS  C6    single    1.337  0.020  1.337
 6RG  CAT  NAA   single    1.364  0.020  1.364
 6RG  NAA  HNAA  single    0.890  0.020  1.040
 6RG  NAA  HNAB  single    0.890  0.020  1.040
 6RG  CAD  CAB   aromatic  1.389  0.020  1.389
 6RG  CAB  CAE   aromatic  1.389  0.020  1.389
 6RG  CAB  HAB   single    0.930  0.020  1.080
 6RG  CAG  CAC   aromatic  1.390  0.020  1.390
 6RG  CAC  CAF   aromatic  1.389  0.020  1.389
 6RG  CAC  HAC   single    0.930  0.020  1.080
 6RG  CAH  CAD   aromatic  1.389  0.020  1.389
 6RG  CAD  HAD   single    0.930  0.020  1.080
 6RG  CAI  CAE   aromatic  1.388  0.020  1.388
 6RG  CAE  HAE   single    0.930  0.020  1.080
 6RG  CAJ  CAF   aromatic  1.387  0.020  1.387
 6RG  CAF  HAF   single    0.930  0.020  1.080
 6RG  CAK  CAG   aromatic  1.386  0.020  1.386
 6RG  CAG  HAG   single    0.930  0.020  1.080
 6RG  CAH  CAU   aromatic  1.393  0.020  1.393
 6RG  CAH  HAH   single    0.930  0.020  1.080
 6RG  CAU  CAI   aromatic  1.393  0.020  1.393
 6RG  CAI  HAI   single    0.930  0.020  1.080
 6RG  CAV  CAJ   aromatic  1.395  0.020  1.395
 6RG  CAJ  HAJ   single    0.930  0.020  1.080
 6RG  CAK  CAV   aromatic  1.396  0.020  1.396
 6RG  CAK  HAK   single    0.930  0.020  1.080
 6RG  CAM  CAL   aromatic  1.367  0.020  1.367
 6RG  CAL  CAT   aromatic  1.420  0.020  1.420
 6RG  CAL  HAL   single    0.930  0.020  1.080
 6RG  CAM  HAM   single    0.930  0.020  1.080
 6RG  CAT  CAN   aromatic  1.387  0.020  1.387
 6RG  CAN  HAN   single    0.930  0.020  1.080
 6RG  CAP  CAO   single    1.525  0.020  1.525
 6RG  CAO  NAS   single    1.447  0.020  1.447
 6RG  CAO  HAO   single    0.970  0.020  1.090
 6RG  CAO  HAOA  single    0.970  0.020  1.090
 6RG  CAP  CAU   single    1.503  0.020  1.503
 6RG  CAP  HAP   single    0.970  0.020  1.090
 6RG  CAP  HAPA  single    0.970  0.020  1.090
 6RG  NAS  HNAS  single    0.860  0.020  1.020

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
 6RG  C6    N1   C2    118.12  3.000
 6RG  CAV   C2   N3    117.41  3.000
 6RG  CAV   C2   N1    115.90  3.000
 6RG  N3    C2   N1    126.69  3.000
 6RG  C4    N3   C2    117.02  3.000
 6RG  CAN   C4   C5    119.79  3.000
 6RG  CAN   C4   N3    118.78  3.000
 6RG  C5    C4   N3    121.43  3.000
 6RG  CAM   C5   C6    125.47  3.000
 6RG  C6    C5   C4    115.85  3.000
 6RG  CAM   C5   C4    118.68  3.000
 6RG  NAS   C6   C5    121.48  3.000
 6RG  NAS   C6   N1    117.63  3.000
 6RG  C5    C6   N1    120.89  3.000
 6RG  HAB   CAB  CAE   120.23  3.000
 6RG  HAB   CAB  CAD   120.24  3.000
 6RG  CAE   CAB  CAD   119.53  3.000
 6RG  HAC   CAC  CAG   120.18  3.000
 6RG  HAC   CAC  CAF   120.21  3.000
 6RG  CAG   CAC  CAF   119.62  3.000
 6RG  HAD   CAD  CAH   119.75  3.000
 6RG  HAD   CAD  CAB   120.12  3.000
 6RG  CAH   CAD  CAB   120.12  3.000
 6RG  HAE   CAE  CAI   119.74  3.000
 6RG  HAE   CAE  CAB   120.13  3.000
 6RG  CAI   CAE  CAB   120.13  3.000
 6RG  HAF   CAF  CAJ   119.72  3.000
 6RG  HAF   CAF  CAC   120.08  3.000
 6RG  CAJ   CAF  CAC   120.20  3.000
 6RG  HAG   CAG  CAK   119.78  3.000
 6RG  HAG   CAG  CAC   119.99  3.000
 6RG  CAK   CAG  CAC   120.23  3.000
 6RG  HAH   CAH  CAU   119.57  3.000
 6RG  HAH   CAH  CAD   119.58  3.000
 6RG  CAU   CAH  CAD   120.85  3.000
 6RG  HAI   CAI  CAU   119.58  3.000
 6RG  HAI   CAI  CAE   119.59  3.000
 6RG  CAU   CAI  CAE   120.83  3.000
 6RG  HAJ   CAJ  CAV   119.29  3.000
 6RG  HAJ   CAJ  CAF   120.16  3.000
 6RG  CAV   CAJ  CAF   120.56  3.000
 6RG  HAK   CAK  CAV   119.37  3.000
 6RG  HAK   CAK  CAG   120.09  3.000
 6RG  CAV   CAK  CAG   120.55  3.000
 6RG  HAL   CAL  CAT   119.37  3.000
 6RG  HAL   CAL  CAM   119.91  3.000
 6RG  CAT   CAL  CAM   120.72  3.000
 6RG  HAM   CAM  CAL   117.75  3.000
 6RG  HAM   CAM  C5    121.15  3.000
 6RG  CAL   CAM  C5    121.10  3.000
 6RG  HAN   CAN  CAT   120.58  3.000
 6RG  HAN   CAN  C4    118.38  3.000
 6RG  CAT   CAN  C4    121.04  3.000
 6RG  HAOA  CAO  HAO   106.67  3.000
 6RG  HAOA  CAO  NAS   110.19  3.000
 6RG  HAO   CAO  NAS   110.20  3.000
 6RG  HAOA  CAO  CAP   109.90  3.000
 6RG  HAO   CAO  CAP   109.91  3.000
 6RG  NAS   CAO  CAP   109.92  3.000
 6RG  HAPA  CAP  HAP   107.07  3.000
 6RG  HAPA  CAP  CAU   110.05  3.000
 6RG  HAP   CAP  CAU   110.00  3.000
 6RG  HAPA  CAP  CAO   109.40  3.000
 6RG  HAP   CAP  CAO   109.40  3.000
 6RG  CAU   CAP  CAO   110.83  3.000
 6RG  HNAS  NAS  CAO   117.45  3.000
 6RG  HNAS  NAS  C6    119.08  3.000
 6RG  CAO   NAS  C6    123.46  3.000
 6RG  CAN   CAT  CAL   118.66  3.000
 6RG  CAN   CAT  NAA   121.74  3.000
 6RG  CAL   CAT  NAA   119.56  3.000
 6RG  CAP   CAU  CAI   120.72  3.000
 6RG  CAP   CAU  CAH   120.71  3.000
 6RG  CAI   CAU  CAH   118.54  3.000
 6RG  CAK   CAV  CAJ   118.85  3.000
 6RG  CAK   CAV  C2    120.49  3.000
 6RG  CAJ   CAV  C2    120.66  3.000
 6RG  HNAB  NAA  HNAA  113.74  3.000
 6RG  HNAB  NAA  CAT   117.73  3.000
 6RG  HNAA  NAA  CAT   117.69  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
 6RG  CONST_01  C4    C5   C6   N1      0.00   0.0  0
 6RG  CONST_02  CAM   C5   C6   N1    180.00   0.0  0
 6RG  CONST_03  C4    N3   C2   N1      0.00   0.0  0
 6RG  CONST_04  CAJ   CAV  C2   N1      0.00   0.0  0
 6RG  CONST_05  CAK   CAV  C2   N1    180.00   0.0  0
 6RG  CONST_06  C5    C6   N1   C2      0.00   0.0  0
 6RG  CONST_07  C5    C4   N3   C2      0.00   0.0  0
 6RG  CONST_08  CAN   C4   N3   C2    180.00   0.0  0
 6RG  CONST_09  CAF   CAJ  CAV  C2    180.00   0.0  0
 6RG  CONST_10  CAG   CAK  CAV  C2    180.00   0.0  0
 6RG  CONST_11  C6    N1   C2   N3      0.00   0.0  0
 6RG  CONST_12  CAJ   CAV  C2   N3    180.00   0.0  0
 6RG  CONST_13  CAK   CAV  C2   N3      0.00   0.0  0
 6RG  CONST_14  CAM   C5   C4   N3    180.00   0.0  0
 6RG  CONST_15  C6    C5   C4   N3      0.00   0.0  0
 6RG  CONST_16  CAT   CAN  C4   N3    180.00   0.0  0
 6RG  CONST_17  CAV   C2   N3   C4    180.00   0.0  0
 6RG  CONST_18  CAL   CAM  C5   C4      0.00   0.0  0
 6RG  CONST_19  CAL   CAT  CAN  C4      0.00   0.0  0
 6RG  CONST_20  CAT   CAN  C4   C5      0.00   0.0  0
 6RG  CONST_21  CAT   CAL  CAM  C5      0.00   0.0  0
 6RG  CONST_22  CAV   C2   N1   C6    180.00   0.0  0
 6RG  CONST_23  CAN   C4   C5   C6    180.00   0.0  0
 6RG  CONST_24  CAL   CAM  C5   C6    180.00   0.0  0
 6RG  CONST_25  CAU   CAH  CAD  CAB     0.00   0.0  0
 6RG  CONST_26  CAU   CAI  CAE  CAB     0.00   0.0  0
 6RG  CONST_27  CAV   CAK  CAG  CAC     0.00   0.0  0
 6RG  CONST_28  CAV   CAJ  CAF  CAC     0.00   0.0  0
 6RG  CONST_29  CAI   CAE  CAB  CAD     0.00   0.0  0
 6RG  CONST_30  CAI   CAU  CAH  CAD     0.00   0.0  0
 6RG  CONST_31  CAH   CAD  CAB  CAE     0.00   0.0  0
 6RG  CONST_32  CAH   CAU  CAI  CAE     0.00   0.0  0
 6RG  CONST_33  CAK   CAG  CAC  CAF     0.00   0.0  0
 6RG  CONST_34  CAK   CAV  CAJ  CAF     0.00   0.0  0
 6RG  CONST_35  CAJ   CAF  CAC  CAG     0.00   0.0  0
 6RG  CONST_36  CAJ   CAV  CAK  CAG     0.00   0.0  0
 6RG  CONST_37  CAN   C4   C5   CAM     0.00   0.0  0
 6RG  CONST_38  CAN   CAT  CAL  CAM     0.00   0.0  0
 6RG  CONST_39  NAS   C6   N1   C2    180.00   0.0  0
 6RG  CONST_40  NAS   C6   C5   C4    180.00   0.0  0
 6RG  CONST_41  NAA   CAT  CAN  C4    180.00   0.0  0
 6RG  CONST_42  CAM   CAL  CAT  NAA   180.00   0.0  0
 6RG  CONST_43  CAP   CAU  CAH  CAD   180.00   0.0  0
 6RG  CONST_44  CAP   CAU  CAI  CAE   180.00   0.0  0
 6RG  CONST_45  NAS   C6   C5   CAM     0.00   0.0  0
 6RG  CONST_46  HAJ   CAJ  CAV  C2      0.00   0.0  0
 6RG  CONST_47  HAK   CAK  CAV  C2      0.00   0.0  0
 6RG  CONST_48  HAN   CAN  C4   N3      0.00   0.0  0
 6RG  CONST_49  HAM   CAM  C5   C4    180.00   0.0  0
 6RG  CONST_50  HAL   CAL  CAM  C5    180.00   0.0  0
 6RG  CONST_51  HAH   CAH  CAD  CAB   180.00   0.0  0
 6RG  CONST_52  HAI   CAI  CAE  CAB   180.00   0.0  0
 6RG  CONST_53  HAE   CAE  CAB  CAD   180.00   0.0  0
 6RG  CONST_54  HAD   CAD  CAB  CAE   180.00   0.0  0
 6RG  CONST_55  HAG   CAG  CAC  CAF   180.00   0.0  0
 6RG  CONST_56  HAF   CAF  CAC  CAG   180.00   0.0  0
 6RG  CONST_57  HAB   CAB  CAD  CAH   180.00   0.0  0
 6RG  CONST_58  HAC   CAC  CAF  CAJ   180.00   0.0  0
 6RG  CONST_59  CAO   NAS  C6   N1      0.00   0.0  0
 6RG  CONST_60  CAO   NAS  C6   C5    180.00   0.0  0
 6RG  CONST_61  HNAS  NAS  C6   N1    180.00   0.0  0
 6RG  Var_01    CAO   CAP  CAU  CAH    89.28  30.0  2
 6RG  Var_02    CAP   CAO  NAS  C6    179.67  30.0  1
 6RG  Var_03    CAU   CAP  CAO  NAS  -179.79  30.0  1

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
 6RG  plan-1  CAB   0.020
 6RG  plan-1  CAD   0.020
 6RG  plan-1  CAE   0.020
 6RG  plan-1  CAH   0.020
 6RG  plan-1  CAI   0.020
 6RG  plan-1  CAP   0.020
 6RG  plan-1  CAU   0.020
 6RG  plan-1  HAD   0.020
 6RG  plan-1  HAE   0.020
 6RG  plan-1  HAH   0.020
 6RG  plan-1  HAI   0.020
 6RG  plan-1  HAB   0.020
 6RG  plan-2  C2    0.020
 6RG  plan-2  CAC   0.020
 6RG  plan-2  CAF   0.020
 6RG  plan-2  CAG   0.020
 6RG  plan-2  CAJ   0.020
 6RG  plan-2  CAK   0.020
 6RG  plan-2  CAV   0.020
 6RG  plan-2  HAC   0.020
 6RG  plan-2  HAF   0.020
 6RG  plan-2  HAG   0.020
 6RG  plan-2  HAJ   0.020
 6RG  plan-2  HAK   0.020
 6RG  plan-3  N1    0.020
 6RG  plan-3  C2    0.020
 6RG  plan-3  N3    0.020
 6RG  plan-3  C4    0.020
 6RG  plan-3  C5    0.020
 6RG  plan-3  C6    0.020
 6RG  plan-3  CAL   0.020
 6RG  plan-3  CAM   0.020
 6RG  plan-3  CAN   0.020
 6RG  plan-3  NAS   0.020
 6RG  plan-3  CAT   0.020
 6RG  plan-3  CAV   0.020
 6RG  plan-3  HAL   0.020
 6RG  plan-3  HAM   0.020
 6RG  plan-3  HAN   0.020
 6RG  plan-3  NAA   0.020
 6RG  plan-4  C6    0.020
 6RG  plan-4  CAO   0.020
 6RG  plan-4  NAS   0.020
 6RG  plan-4  HNAS  0.020
 6RG  plan-5  CAT   0.020
 6RG  plan-5  HNAA  0.020
 6RG  plan-5  HNAB  0.020
 6RG  plan-5  NAA   0.020

