# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 01:11:25 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 2-(4-azanylpiperidin-1-yl)-6-chloranyl-~{N}-(1-methylimidazol-4-yl)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc(Nc2nc(nc3ccc(Cl)cc23)N4CCC(N)CC4)c1
#
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
 8FR  8FR  2-(4-azanylpiperidin-1-yl)-6-chloranyl-~{N}-(1-methylimidazol-4-yl)quinazolin-4-amine  ligand  45  25  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8FR
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
 8FR  C4   C   CR66  0   0.268  -1.4360   1.8404  -0.0638
 8FR  C5   C   CR66  0  -0.064  -1.7897   0.4936   0.1620
 8FR  C6   C   CR6   0   0.548  -0.7256  -0.4524  -0.0707
 8FR  N1   N   N     0  -0.530   0.4512  -0.0665  -0.4936
 8FR  N3   N   N     0  -0.537  -0.2134   2.2140  -0.4910
 8FR  C2   C   CR6   0   0.628   0.6610   1.2528  -0.7084
 8FR  CAA  C   CR16  0  -0.267  -3.0811   0.1597   0.5987
 8FR  CAB  C   CR6   0  -0.055  -4.0033   1.1530   0.8030
 8FR  CAC  C   CR16  0  -0.205  -3.6748   2.4997   0.5888
 8FR  CAD  C   CR16  0  -0.330  -2.4157   2.8325   0.1653
 8FR  CAM  C   CR5   0   0.309  -0.0079  -2.7933   0.0716
 8FR  CAN  C   CR15  0  -0.099   1.3474  -2.7913  -0.1338
 8FR  CAP  C   CR15  0   0.100   0.5935  -4.8270   0.1344
 8FR  CAT  C   CH2   0  -0.335   2.9443   0.6217  -1.3461
 8FR  CAU  C   CH2   0  -0.443   3.8479   0.6447  -0.1194
 8FR  CAV  C   CH1   0  -0.062   4.4029   2.0485   0.1056
 8FR  CAW  C   CH2   0  -0.437   3.2715   3.0725   0.1311
 8FR  CAX  C   CH2   0  -0.331   2.3725   2.9509  -1.0963
 8FR  NAL  N   NH1   0  -0.747  -0.9312  -1.7609   0.1630
 8FR  NAO  N   NR5   0  -0.402   1.7074  -4.1138  -0.0878
 8FR  NAQ  N   N     0  -0.483  -0.4668  -4.0616   0.2372
 8FR  NAS  N   NT    0  -0.480   1.8750   1.5912  -1.2136
 8FR  NAY  N   NH2   0  -0.801   5.1422   2.1005   1.3581
 8FR  CL   CL  CL    0  -0.128  -5.6033   0.7499   1.3366
 8FR  H1   H   HCR6  0   0.272  -3.3729  -0.8669   0.7783
 8FR  H2   H   HCR6  0   0.283  -4.4145   3.2709   0.7566
 8FR  H3   H   HCR6  0   0.266  -2.1515   3.8682  -0.0033
 8FR  H4   H   HCR5  0   0.292   2.0613  -2.0044  -0.2819
 8FR  H5   H   HCR5  0   0.285   0.6021  -5.9035   0.2120
 8FR  H6   H   HCH3  0   0.262   3.7166  -4.1995   0.4827
 8FR  H7   H   HCH3  0   0.265   3.0315  -5.7079  -0.1321
 8FR  H8   H   HCH3  0   0.262   3.4220  -4.3980  -1.2542
 8FR  H9   H   HCH2  0   0.244   3.5221   0.8883  -2.2364
 8FR  H10  H   HCH2  0   0.263   2.5296  -0.3647  -1.5274
 8FR  H11  H   HCH2  0   0.222   3.2821   0.3228   0.7610
 8FR  H12  H   HCH2  0   0.236   4.6681  -0.0668  -0.2537
 8FR  H13  H   HCH1  0   0.191   5.0390   2.2823  -0.7651
 8FR  H14  H   HCH2  0   0.221   2.6696   2.9244   1.0336
 8FR  H15  H   HCH2  0   0.236   3.6835   4.0847   0.1820
 8FR  H16  H   HCH2  0   0.268   1.5374   3.6425  -1.0395
 8FR  H17  H   HCH2  0   0.237   2.9335   3.1903  -2.0045
 8FR  H18  H   HNH1  0   0.418  -1.8452  -2.0641   0.4570
 8FR  H19  H   HNH2  0   0.341   5.9040   1.4328   1.3277
 8FR  H20  H   HNH2  0   0.342   5.5839   3.0081   1.4484
 8FR  CAR  C   CH3   0  -0.520   3.0462  -4.6289  -0.2592

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
 8FR  NAY  CAV  single    1.455  0.020  1.455
 8FR  CAV  CAW  single    1.526  0.020  1.526
 8FR  CAV  CAU  single    1.526  0.020  1.526
 8FR  CAW  CAX  single    1.526  0.020  1.526
 8FR  CAX  NAS  single    1.453  0.020  1.453
 8FR  CAU  CAT  single    1.524  0.020  1.524
 8FR  NAS  CAT  single    1.449  0.020  1.449
 8FR  NAS  C2   single    1.358  0.020  1.358
 8FR  N3   C2   aromatic  1.318  0.020  1.318
 8FR  N3   C4   aromatic  1.348  0.020  1.348
 8FR  CAD  C4   aromatic  1.413  0.020  1.413
 8FR  CAD  CAC  aromatic  1.369  0.020  1.369
 8FR  C2   N1   aromatic  1.353  0.020  1.353
 8FR  C4   C5   aromatic  1.411  0.020  1.411
 8FR  CAC  CAB  aromatic  1.403  0.020  1.403
 8FR  N1   C6   aromatic  1.309  0.020  1.309
 8FR  C5   C6   aromatic  1.443  0.020  1.443
 8FR  C5   CAA  aromatic  1.404  0.020  1.404
 8FR  CAB  CAA  aromatic  1.371  0.020  1.371
 8FR  CAB  CL   single    1.734  0.020  1.734
 8FR  C6   NAL  single    1.345  0.020  1.345
 8FR  NAL  CAM  single    1.388  0.020  1.388
 8FR  CAN  CAM  aromatic  1.371  0.020  1.371
 8FR  CAN  NAO  aromatic  1.371  0.020  1.371
 8FR  CAM  NAQ  aromatic  1.359  0.020  1.359
 8FR  NAO  CAR  single    1.445  0.020  1.445
 8FR  NAO  CAP  aromatic  1.341  0.020  1.341
 8FR  NAQ  CAP  aromatic  1.312  0.020  1.312
 8FR  CAA  H1   single    0.930  0.020  1.080
 8FR  CAC  H2   single    0.930  0.020  1.080
 8FR  CAD  H3   single    0.930  0.020  1.080
 8FR  CAN  H4   single    0.930  0.020  1.080
 8FR  CAP  H5   single    0.930  0.020  1.080
 8FR  CAR  H6   single    0.970  0.020  1.090
 8FR  CAR  H7   single    0.970  0.020  1.090
 8FR  CAR  H8   single    0.970  0.020  1.090
 8FR  CAT  H9   single    0.970  0.020  1.090
 8FR  CAT  H10  single    0.970  0.020  1.090
 8FR  CAU  H11  single    0.970  0.020  1.090
 8FR  CAU  H12  single    0.970  0.020  1.090
 8FR  CAV  H13  single    0.970  0.020  1.090
 8FR  CAW  H14  single    0.970  0.020  1.090
 8FR  CAW  H15  single    0.970  0.020  1.090
 8FR  CAX  H16  single    0.970  0.020  1.090
 8FR  CAX  H17  single    0.970  0.020  1.090
 8FR  NAL  H18  single    0.860  0.020  1.020
 8FR  NAY  H19  single    0.890  0.020  1.040
 8FR  NAY  H20  single    0.890  0.020  1.040

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
 8FR  CAD  C4   N3   119.05  3.000
 8FR  CAD  C4   C5   118.07  3.000
 8FR  N3   C4   C5   122.87  3.000
 8FR  CAA  C5   C6   124.94  3.000
 8FR  CAA  C5   C4   120.51  3.000
 8FR  C6   C5   C4   114.54  3.000
 8FR  NAL  C6   N1   118.71  3.000
 8FR  NAL  C6   C5   119.81  3.000
 8FR  N1   C6   C5   121.47  3.000
 8FR  C2   N1   C6   118.57  3.000
 8FR  C2   N3   C4   116.88  3.000
 8FR  NAS  C2   N3   118.23  3.000
 8FR  N3   C2   N1   125.61  3.000
 8FR  NAS  C2   N1   116.15  3.000
 8FR  H1   CAA  CAB  118.77  3.000
 8FR  H1   CAA  C5   121.70  3.000
 8FR  CAB  CAA  C5   119.54  3.000
 8FR  CL   CAB  CAC  119.10  3.000
 8FR  CL   CAB  CAA  119.88  3.000
 8FR  CAC  CAB  CAA  121.02  3.000
 8FR  H2   CAC  CAD  120.23  3.000
 8FR  H2   CAC  CAB  120.04  3.000
 8FR  CAD  CAC  CAB  119.73  3.000
 8FR  H3   CAD  CAC  120.35  3.000
 8FR  H3   CAD  C4   118.52  3.000
 8FR  CAC  CAD  C4   121.13  3.000
 8FR  NAQ  CAM  NAL  117.49  3.000
 8FR  NAQ  CAM  CAN  110.70  3.000
 8FR  NAL  CAM  CAN  131.79  3.000
 8FR  H4   CAN  NAO  122.50  3.000
 8FR  H4   CAN  CAM  132.82  3.000
 8FR  NAO  CAN  CAM  104.66  3.000
 8FR  H5   CAP  NAQ  125.64  3.000
 8FR  H5   CAP  NAO  122.39  3.000
 8FR  NAQ  CAP  NAO  111.97  3.000
 8FR  H10  CAT  H9   106.69  3.000
 8FR  H10  CAT  NAS  109.96  3.000
 8FR  H9   CAT  NAS  107.51  3.000
 8FR  H10  CAT  CAU  112.01  3.000
 8FR  H9   CAT  CAU  109.76  3.000
 8FR  NAS  CAT  CAU  110.72  3.000
 8FR  H12  CAU  H11  107.15  3.000
 8FR  H12  CAU  CAV  110.10  3.000
 8FR  H11  CAU  CAV  109.86  3.000
 8FR  H12  CAU  CAT  109.63  3.000
 8FR  H11  CAU  CAT  109.66  3.000
 8FR  CAV  CAU  CAT  110.38  3.000
 8FR  H13  CAV  NAY  112.25  3.000
 8FR  H13  CAV  CAW  107.36  3.000
 8FR  NAY  CAV  CAW  109.77  3.000
 8FR  H13  CAV  CAU  106.75  3.000
 8FR  CAW  CAV  CAU  110.49  3.000
 8FR  NAY  CAV  CAU  110.15  3.000
 8FR  H15  CAW  H14  107.09  3.000
 8FR  H15  CAW  CAX  109.45  3.000
 8FR  H14  CAW  CAX  109.16  3.000
 8FR  H15  CAW  CAV  110.02  3.000
 8FR  H14  CAW  CAV  109.30  3.000
 8FR  CAX  CAW  CAV  111.70  3.000
 8FR  H17  CAX  H16  107.36  3.000
 8FR  H17  CAX  NAS  108.26  3.000
 8FR  H16  CAX  NAS  109.70  3.000
 8FR  H17  CAX  CAW  110.37  3.000
 8FR  H16  CAX  CAW  111.11  3.000
 8FR  NAS  CAX  CAW  109.95  3.000
 8FR  H18  NAL  CAM  113.52  3.000
 8FR  H18  NAL  C6   118.85  3.000
 8FR  CAM  NAL  C6   127.62  3.000
 8FR  CAR  NAO  CAP  126.85  3.000
 8FR  CAP  NAO  CAN  107.48  3.000
 8FR  CAR  NAO  CAN  125.67  3.000
 8FR  CAP  NAQ  CAM  105.19  3.000
 8FR  CAX  NAS  CAT  112.38  3.000
 8FR  CAT  NAS  C2   121.79  3.000
 8FR  CAX  NAS  C2   120.63  3.000
 8FR  H20  NAY  H19  105.37  3.000
 8FR  H20  NAY  CAV  109.28  3.000
 8FR  H19  NAY  CAV  109.42  3.000
 8FR  H8   CAR  H7   108.80  3.000
 8FR  H8   CAR  H6   109.08  3.000
 8FR  H7   CAR  H6   108.69  3.000
 8FR  H8   CAR  NAO  110.66  3.000
 8FR  H7   CAR  NAO  109.13  3.000
 8FR  H6   CAR  NAO  110.44  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
 8FR  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 8FR  CONST_02  CAB  CAC  CAD  C4      0.00   0.0  0
 8FR  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 8FR  CONST_04  CAB  CAA  C5   C4      0.00   0.0  0
 8FR  CONST_05  C2   N3   C4   C5      0.00   0.0  0
 8FR  CONST_06  CAC  CAD  C4   C5      0.00   0.0  0
 8FR  CONST_07  C2   N1   C6   C5      0.00   0.0  0
 8FR  CONST_08  CAC  CAB  CAA  C5      0.00   0.0  0
 8FR  CONST_09  N3   C2   N1   C6      0.00   0.0  0
 8FR  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 8FR  CONST_11  CAD  C4   C5   C6    180.00   0.0  0
 8FR  CONST_12  CAB  CAA  C5   C6    180.00   0.0  0
 8FR  CONST_13  CAA  C5   C6   N1    180.00   0.0  0
 8FR  CONST_14  CAC  CAD  C4   N3    180.00   0.0  0
 8FR  CONST_15  CAA  C5   C4   N3    180.00   0.0  0
 8FR  CONST_16  CAD  C4   N3   C2    180.00   0.0  0
 8FR  CONST_17  CAD  C4   C5   CAA     0.00   0.0  0
 8FR  CONST_18  CAD  CAC  CAB  CAA     0.00   0.0  0
 8FR  CONST_19  CAP  NAO  CAN  CAM     0.00   0.0  0
 8FR  CONST_20  NAO  CAP  NAQ  CAM     0.00   0.0  0
 8FR  CONST_21  CAP  NAQ  CAM  CAN     0.00   0.0  0
 8FR  CONST_22  NAQ  CAP  NAO  CAN     0.00   0.0  0
 8FR  CONST_23  NAQ  CAM  CAN  NAO     0.00   0.0  0
 8FR  CONST_24  NAS  C2   N3   C4    180.00   0.0  0
 8FR  CONST_25  NAS  C2   N1   C6    180.00   0.0  0
 8FR  CONST_26  NAL  C6   C5   C4    180.00   0.0  0
 8FR  CONST_27  CL   CAB  CAA  C5    180.00   0.0  0
 8FR  CONST_28  NAL  C6   N1   C2    180.00   0.0  0
 8FR  CONST_29  NAL  C6   C5   CAA     0.00   0.0  0
 8FR  CONST_30  CL   CAB  CAC  CAD   180.00   0.0  0
 8FR  CONST_31  CAR  NAO  CAN  CAM   180.00   0.0  0
 8FR  CONST_32  NAL  CAM  NAQ  CAP   180.00   0.0  0
 8FR  CONST_33  NAQ  CAP  NAO  CAR   180.00   0.0  0
 8FR  CONST_34  NAO  CAN  CAM  NAL   180.00   0.0  0
 8FR  CONST_35  H2   CAC  CAD  C4    180.00   0.0  0
 8FR  CONST_36  H1   CAA  C5   C4    180.00   0.0  0
 8FR  CONST_37  H3   CAD  C4   C5    180.00   0.0  0
 8FR  CONST_38  H5   CAP  NAQ  CAM   180.00   0.0  0
 8FR  CONST_39  H4   CAN  NAO  CAP   180.00   0.0  0
 8FR  Var_01    CAX  NAS  C2   N1   -160.58  30.0  1
 8FR  Var_02    CAW  CAX  NAS  C2     95.21  30.0  1
 8FR  Var_03    CAU  CAT  NAS  C2    -93.46  30.0  1
 8FR  Var_04    NAS  CAX  CAW  CAV    54.94  30.0  1
 8FR  Var_05    NAS  CAT  CAU  CAV   -56.52  30.0  1
 8FR  Var_06    CAM  NAL  C6   C5   -175.88  30.0  2
 8FR  Var_07    CAN  CAM  NAL  C6      7.52  30.0  2
 8FR  Var_08    H6   CAR  NAO  CAN    58.33  30.0  2

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
 8FR  chir_01  CAV  NAY  CAW  CAU  positiv

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
 8FR  plan-1  CAM  0.020
 8FR  plan-1  CAN  0.020
 8FR  plan-1  CAP  0.020
 8FR  plan-1  NAL  0.020
 8FR  plan-1  NAO  0.020
 8FR  plan-1  NAQ  0.020
 8FR  plan-1  H4   0.020
 8FR  plan-1  H5   0.020
 8FR  plan-1  CAR  0.020
 8FR  plan-2  C4   0.020
 8FR  plan-2  C5   0.020
 8FR  plan-2  C6   0.020
 8FR  plan-2  N1   0.020
 8FR  plan-2  N3   0.020
 8FR  plan-2  C2   0.020
 8FR  plan-2  CAA  0.020
 8FR  plan-2  CAB  0.020
 8FR  plan-2  CAC  0.020
 8FR  plan-2  CAD  0.020
 8FR  plan-2  NAL  0.020
 8FR  plan-2  NAS  0.020
 8FR  plan-2  CL   0.020
 8FR  plan-2  H1   0.020
 8FR  plan-2  H2   0.020
 8FR  plan-2  H3   0.020

