# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 23:06:15 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nc(Nc2nc(nc3ccccc23)c4ccccc4)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
 QPP  QPP  N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine  ligand  38  23  .  2022-07-22  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_QPP
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
 QPP  CAK   C  CR16  0  -0.285   4.5668   3.2451   4.3506
 QPP  CAL   C  CR16  0  -0.242   5.1857   4.1368   5.2124
 QPP  CAM   C  CR16  0  -0.255   6.5606   4.0798   5.4079
 QPP  CAN   C  CR16  0  -0.242   7.3120   3.1256   4.7339
 QPP  CAO   C  CR16  0  -0.296   6.6954   2.2314   3.8712
 QPP  CAP   C  CR6   0  -0.024   5.3149   2.2820   3.6721
 QPP  C2    C  CR6   0   0.378   4.6581   1.3217   2.7563
 QPP  N1    N  N     0  -0.469   5.4701   0.4104   2.1938
 QPP  N3    N  N     0  -0.484   3.3700   1.4266   2.5703
 QPP  C4    C  CR66  0   0.258   2.7983   0.5291   1.7288
 QPP  CAA   C  CR16  0  -0.316   1.4102   0.6073   1.4936
 QPP  CAB   C  CR16  0  -0.247   0.7994  -0.2791   0.6447
 QPP  CAC   C  CR16  0  -0.254   1.5463  -1.2780  -0.0021
 QPP  CAD   C  CR16  0  -0.311   2.8986  -1.3739   0.2127
 QPP  C5    C  CR66  0  -0.043   3.5463  -0.4761   1.0797
 QPP  C6    C  CR6   0   0.530   4.9561  -0.4748   1.3788
 QPP  NAQ   N  NH1   0  -0.763   5.7594  -1.4004   0.8126
 QPP  CAR   C  CR5   0   0.493   7.1342  -1.5683   0.9382
 QPP  CAV   C  CR15  0  -0.602   7.8094  -2.7239   0.4921
 QPP  CAU   C  CR5   0   0.417   9.1355  -2.4744   0.7644
 QPP  CAW   C  CH3   0  -0.731  10.3500  -3.3023   0.5440
 QPP  NAT   N  NR15  0  -0.478   9.1658  -1.2546   1.3257
 QPP  NAS   N  N     0  -0.285   7.9645  -0.6778   1.4405
 QPP  HAK   H  HCR6  0   0.251   3.4967   3.2922   4.1996
 QPP  HAL   H  HCR6  0   0.257   4.5934   4.8781   5.7329
 QPP  HAM   H  HCR6  0   0.259   7.0439   4.7761   6.0812
 QPP  HAN   H  HCR6  0   0.256   8.3832   3.0767   4.8821
 QPP  HAO   H  HCR6  0   0.277   7.2798   1.4877   3.3445
 QPP  HAA   H  HCR6  0   0.263   0.8451   1.3811   1.9968
 QPP  HAB   H  HCR6  0   0.268  -0.2660  -0.2102   0.4678
 QPP  HAC   H  HCR6  0   0.269   1.0547  -1.9716  -0.6705
 QPP  HAD   H  HCR6  0   0.257   3.4454  -2.1540  -0.3016
 QPP  HAQ   H  HNH1  0   0.429   5.3189  -2.1060   0.2467
 QPP  HAV   H  HCR5  0   0.271   7.3876  -3.6078   0.0418
 QPP  HAW1  H  HCH3  0   0.260  10.7989  -3.6115   1.4889
 QPP  HAW2  H  HCH3  0   0.260  10.0944  -4.1989  -0.0156
 QPP  HAW3  H  HCH3  0   0.259  11.1084  -2.7581  -0.0193
 QPP  HAT   H  HNR5  0   0.416   9.9794  -0.7547   1.6462

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
 QPP  CAK  CAL   aromatic  1.386  0.020  1.386
 QPP  CAK  CAP   aromatic  1.396  0.020  1.396
 QPP  CAK  HAK   single    0.930  0.020  1.080
 QPP  CAL  CAM   aromatic  1.390  0.020  1.390
 QPP  CAL  HAL   single    0.930  0.020  1.080
 QPP  CAM  CAN   aromatic  1.389  0.020  1.389
 QPP  CAM  HAM   single    0.930  0.020  1.080
 QPP  CAN  CAO   aromatic  1.387  0.020  1.387
 QPP  CAN  HAN   single    0.930  0.020  1.080
 QPP  CAO  CAP   aromatic  1.396  0.020  1.396
 QPP  CAO  HAO   single    0.930  0.020  1.080
 QPP  CAP  C2    single    1.481  0.020  1.481
 QPP  C2   N1    aromatic  1.344  0.020  1.344
 QPP  C2   N3    aromatic  1.306  0.020  1.306
 QPP  N1   C6    aromatic  1.309  0.020  1.309
 QPP  N3   C4    aromatic  1.357  0.020  1.357
 QPP  C4   CAA   aromatic  1.410  0.020  1.410
 QPP  C4   C5    aromatic  1.411  0.020  1.411
 QPP  CAA  CAB   aromatic  1.371  0.020  1.371
 QPP  CAA  HAA   single    0.930  0.020  1.080
 QPP  CAB  CAC   aromatic  1.405  0.020  1.405
 QPP  CAB  HAB   single    0.930  0.020  1.080
 QPP  CAC  CAD   aromatic  1.373  0.020  1.373
 QPP  CAC  HAC   single    0.930  0.020  1.080
 QPP  CAD  C5    aromatic  1.406  0.020  1.406
 QPP  CAD  HAD   single    0.930  0.020  1.080
 QPP  C5   C6    aromatic  1.441  0.020  1.441
 QPP  C6   NAQ   single    1.350  0.020  1.350
 QPP  NAQ  CAR   single    1.391  0.020  1.391
 QPP  NAQ  HAQ   single    0.860  0.020  1.020
 QPP  CAR  CAV   aromatic  1.411  0.020  1.411
 QPP  CAR  NAS   aromatic  1.317  0.020  1.317
 QPP  CAV  CAU   aromatic  1.376  0.020  1.376
 QPP  CAV  HAV   single    0.930  0.020  1.080
 QPP  CAU  CAW   single    1.486  0.020  1.486
 QPP  CAU  NAT   aromatic  1.343  0.020  1.343
 QPP  CAW  HAW1  single    0.970  0.020  1.090
 QPP  CAW  HAW2  single    0.970  0.020  1.090
 QPP  CAW  HAW3  single    0.970  0.020  1.090
 QPP  NAT  NAS   aromatic  1.338  0.020  1.338
 QPP  NAT  HAT   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
 QPP  HAK   CAK  CAP   119.50  3.000
 QPP  HAK   CAK  CAL   120.03  3.000
 QPP  CAP   CAK  CAL   120.46  3.000
 QPP  HAL   CAL  CAM   120.12  3.000
 QPP  HAL   CAL  CAK   119.70  3.000
 QPP  CAM   CAL  CAK   120.18  3.000
 QPP  HAM   CAM  CAN   120.14  3.000
 QPP  HAM   CAM  CAL   120.18  3.000
 QPP  CAN   CAM  CAL   119.68  3.000
 QPP  HAN   CAN  CAO   119.73  3.000
 QPP  HAN   CAN  CAM   120.00  3.000
 QPP  CAO   CAN  CAM   120.27  3.000
 QPP  HAO   CAO  CAP   119.30  3.000
 QPP  HAO   CAO  CAN   120.36  3.000
 QPP  CAP   CAO  CAN   120.34  3.000
 QPP  C2    CAP  CAO   120.24  3.000
 QPP  C2    CAP  CAK   120.70  3.000
 QPP  CAO   CAP  CAK   119.07  3.000
 QPP  N3    C2   N1    126.22  3.000
 QPP  N3    C2   CAP   118.27  3.000
 QPP  N1    C2   CAP   115.50  3.000
 QPP  C6    N1   C2    118.82  3.000
 QPP  C4    N3   C2    116.80  3.000
 QPP  C5    C4   CAA   118.99  3.000
 QPP  C5    C4   N3    122.22  3.000
 QPP  CAA   C4   N3    118.79  3.000
 QPP  HAA   CAA  CAB   121.17  3.000
 QPP  HAA   CAA  C4    118.43  3.000
 QPP  CAB   CAA  C4    120.40  3.000
 QPP  HAB   CAB  CAC   119.56  3.000
 QPP  HAB   CAB  CAA   119.91  3.000
 QPP  CAC   CAB  CAA   120.52  3.000
 QPP  HAC   CAC  CAD   119.98  3.000
 QPP  HAC   CAC  CAB   119.93  3.000
 QPP  CAD   CAC  CAB   120.09  3.000
 QPP  HAD   CAD  C5    121.36  3.000
 QPP  HAD   CAD  CAC   118.27  3.000
 QPP  C5    CAD  CAC   120.38  3.000
 QPP  C6    C5   CAD   125.39  3.000
 QPP  C6    C5   C4    114.99  3.000
 QPP  CAD   C5   C4    119.62  3.000
 QPP  NAQ   C6   C5    119.63  3.000
 QPP  NAQ   C6   N1    119.43  3.000
 QPP  C5    C6   N1    120.94  3.000
 QPP  HAQ   NAQ  CAR   113.51  3.000
 QPP  HAQ   NAQ  C6    117.15  3.000
 QPP  CAR   NAQ  C6    129.28  3.000
 QPP  NAS   CAR  CAV   111.88  3.000
 QPP  NAS   CAR  NAQ   125.17  3.000
 QPP  CAV   CAR  NAQ   122.92  3.000
 QPP  HAV   CAV  CAU   127.46  3.000
 QPP  HAV   CAV  CAR   128.05  3.000
 QPP  CAU   CAV  CAR   104.48  3.000
 QPP  NAT   CAU  CAW   123.32  3.000
 QPP  NAT   CAU  CAV   105.61  3.000
 QPP  CAW   CAU  CAV   131.07  3.000
 QPP  HAW3  CAW  HAW2  108.01  3.000
 QPP  HAW3  CAW  HAW1  107.62  3.000
 QPP  HAW2  CAW  HAW1  107.99  3.000
 QPP  HAW3  CAW  CAU   111.53  3.000
 QPP  HAW2  CAW  CAU   110.09  3.000
 QPP  HAW1  CAW  CAU   111.45  3.000
 QPP  HAT   NAT  NAS   118.95  3.000
 QPP  HAT   NAT  CAU   127.02  3.000
 QPP  NAS   NAT  CAU   114.03  3.000
 QPP  NAT   NAS  CAR   104.00  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
 QPP  CONST_01  CAN   CAM  CAL  CAK     0.00   0.0  0
 QPP  CONST_02  CAN   CAO  CAP  CAK     0.00   0.0  0
 QPP  CONST_03  N1    C2   CAP  CAK   180.00   0.0  0
 QPP  CONST_04  N3    C2   CAP  CAK     0.00   0.0  0
 QPP  CONST_05  CAO   CAP  CAK  CAL     0.00   0.0  0
 QPP  CONST_06  C2    CAP  CAK  CAL   180.00   0.0  0
 QPP  CONST_07  CAO   CAN  CAM  CAL     0.00   0.0  0
 QPP  CONST_08  CAP   CAK  CAL  CAM     0.00   0.0  0
 QPP  CONST_09  CAP   CAO  CAN  CAM     0.00   0.0  0
 QPP  CONST_10  C2    CAP  CAO  CAN   180.00   0.0  0
 QPP  CONST_11  N1    C2   CAP  CAO     0.00   0.0  0
 QPP  CONST_12  N3    C2   CAP  CAO   180.00   0.0  0
 QPP  CONST_13  C6    N1   C2   CAP   180.00   0.0  0
 QPP  CONST_14  C4    N3   C2   CAP   180.00   0.0  0
 QPP  CONST_15  C5    C6   N1   C2      0.00   0.0  0
 QPP  CONST_16  CAA   C4   N3   C2    180.00   0.0  0
 QPP  CONST_17  C5    C4   N3   C2      0.00   0.0  0
 QPP  CONST_18  C4    N3   C2   N1      0.00   0.0  0
 QPP  CONST_19  C4    C5   C6   N1      0.00   0.0  0
 QPP  CONST_20  CAD   C5   C6   N1    180.00   0.0  0
 QPP  CONST_21  C6    N1   C2   N3      0.00   0.0  0
 QPP  CONST_22  CAB   CAA  C4   N3    180.00   0.0  0
 QPP  CONST_23  CAD   C5   C4   N3    180.00   0.0  0
 QPP  CONST_24  C6    C5   C4   N3      0.00   0.0  0
 QPP  CONST_25  CAC   CAB  CAA  C4      0.00   0.0  0
 QPP  CONST_26  CAC   CAD  C5   C4      0.00   0.0  0
 QPP  CONST_27  CAD   C5   C4   CAA     0.00   0.0  0
 QPP  CONST_28  C6    C5   C4   CAA   180.00   0.0  0
 QPP  CONST_29  CAD   CAC  CAB  CAA     0.00   0.0  0
 QPP  CONST_30  C5    C4   CAA  CAB     0.00   0.0  0
 QPP  CONST_31  C5    CAD  CAC  CAB     0.00   0.0  0
 QPP  CONST_32  C6    C5   CAD  CAC   180.00   0.0  0
 QPP  CONST_33  NAT   CAU  CAV  CAR     0.00   0.0  0
 QPP  CONST_34  CAU   NAT  NAS  CAR     0.00   0.0  0
 QPP  CONST_35  NAT   NAS  CAR  CAV     0.00   0.0  0
 QPP  CONST_36  NAS   NAT  CAU  CAV     0.00   0.0  0
 QPP  CONST_37  NAS   CAR  CAV  CAU     0.00   0.0  0
 QPP  CONST_38  NAQ   C6   N1   C2    180.00   0.0  0
 QPP  CONST_39  NAQ   C6   C5   C4    180.00   0.0  0
 QPP  CONST_40  NAQ   C6   C5   CAD     0.00   0.0  0
 QPP  CONST_41  CAU   CAV  CAR  NAQ   180.00   0.0  0
 QPP  CONST_42  NAT   NAS  CAR  NAQ   180.00   0.0  0
 QPP  CONST_43  CAW   CAU  CAV  CAR   180.00   0.0  0
 QPP  CONST_44  NAS   NAT  CAU  CAW   180.00   0.0  0
 QPP  CONST_45  HAM   CAM  CAL  CAK   180.00   0.0  0
 QPP  CONST_46  HAO   CAO  CAP  CAK   180.00   0.0  0
 QPP  CONST_47  HAN   CAN  CAM  CAL   180.00   0.0  0
 QPP  CONST_48  HAK   CAK  CAL  CAM   180.00   0.0  0
 QPP  CONST_49  HAL   CAL  CAM  CAN   180.00   0.0  0
 QPP  CONST_50  HAA   CAA  C4   N3      0.00   0.0  0
 QPP  CONST_51  HAB   CAB  CAA  C4    180.00   0.0  0
 QPP  CONST_52  HAD   CAD  C5   C4    180.00   0.0  0
 QPP  CONST_53  HAC   CAC  CAB  CAA   180.00   0.0  0
 QPP  CONST_54  HAT   NAT  NAS  CAR   180.00   0.0  0
 QPP  CONST_55  HAV   CAV  CAU  NAT   180.00   0.0  0
 QPP  Var_01    CAR   NAQ  C6   N1     -1.39  30.0  2
 QPP  Var_02    CAV   CAR  NAQ  C6    167.72  30.0  2
 QPP  Var_03    HAW1  CAW  CAU  CAV  -113.17  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
 QPP  plan-1  NAQ  0.020
 QPP  plan-1  CAR  0.020
 QPP  plan-1  CAV  0.020
 QPP  plan-1  CAU  0.020
 QPP  plan-1  CAW  0.020
 QPP  plan-1  NAT  0.020
 QPP  plan-1  NAS  0.020
 QPP  plan-1  HAV  0.020
 QPP  plan-1  HAT  0.020
 QPP  plan-2  CAK  0.020
 QPP  plan-2  CAL  0.020
 QPP  plan-2  CAM  0.020
 QPP  plan-2  CAN  0.020
 QPP  plan-2  CAO  0.020
 QPP  plan-2  CAP  0.020
 QPP  plan-2  C2   0.020
 QPP  plan-2  HAK  0.020
 QPP  plan-2  HAL  0.020
 QPP  plan-2  HAM  0.020
 QPP  plan-2  HAN  0.020
 QPP  plan-2  HAO  0.020
 QPP  plan-3  CAP  0.020
 QPP  plan-3  C2   0.020
 QPP  plan-3  N1   0.020
 QPP  plan-3  N3   0.020
 QPP  plan-3  C4   0.020
 QPP  plan-3  CAA  0.020
 QPP  plan-3  CAB  0.020
 QPP  plan-3  CAC  0.020
 QPP  plan-3  CAD  0.020
 QPP  plan-3  C5   0.020
 QPP  plan-3  C6   0.020
 QPP  plan-3  NAQ  0.020
 QPP  plan-3  HAA  0.020
 QPP  plan-3  HAB  0.020
 QPP  plan-3  HAC  0.020
 QPP  plan-3  HAD  0.020

