# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 16:50:30 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC)N5CCCN(C)CC5
#
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
 Q4A  Q4A  N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine  ligand  74  36  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q4A
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
 Q4A  C2    C  CR6   0   0.614  -2.1606  -1.3524  -0.7385
 Q4A  C5    C  CR66  0  -0.047  -2.4074   1.2974  -0.2549
 Q4A  C4    C  CR66  0   0.254  -3.4710   0.3933  -0.1102
 Q4A  CAO   C  CH2   0  -0.329  -3.1319  -3.5726  -0.8474
 Q4A  CAP   C  CH2   0  -0.422  -3.2637  -4.1000   0.5775
 Q4A  CAQ   C  CH2   0  -0.283  -2.2157  -5.1271   0.9779
 Q4A  NAR   N  NT    0  -0.404  -0.8393  -4.7016   0.7772
 Q4A  CAU   C  CH3   0  -0.524   0.0686  -5.5710   1.5003
 Q4A  CAS   C  CH2   0  -0.327  -0.4924  -4.6249  -0.6333
 Q4A  CAT   C  CH2   0  -0.262  -0.6958  -3.2464  -1.2500
 Q4A  NAN   N  NT    0  -0.490  -2.0058  -2.6766  -1.0027
 Q4A  N1    N  N     0  -0.531  -1.0714  -0.5799  -0.9168
 Q4A  N3    N  N     0  -0.552  -3.3480  -0.9317  -0.3430
 Q4A  CAC   C  CR16  0  -0.482  -4.7284   0.8910   0.3060
 Q4A  CAD   C  CR6   0   0.332  -4.9121   2.2261   0.5607
 Q4A  OAL   O  O2    0  -0.457  -6.0624   2.7821   0.9597
 Q4A  CBI   C  CH3   0  -0.439  -7.1844   1.9404   1.1443
 Q4A  CAE   C  CR6   0   0.322  -3.8265   3.1412   0.4068
 Q4A  OAK   O  O2    0  -0.466  -4.1220   4.4262   0.6840
 Q4A  CBJ   C  CH3   0  -0.441  -3.0847   5.3776   0.5774
 Q4A  CAF   C  CR16  0  -0.471  -2.6054   2.6716   0.0047
 Q4A  C6    C  CR6   0   0.531  -1.1670   0.7108  -0.6803
 Q4A  NAM   N  NH1   0  -0.687  -0.0759   1.4690  -0.8721
 Q4A  CAV   C  CH1   0  -0.059   1.2177   0.9473  -1.2607
 Q4A  CBA   C  CH2   0  -0.456   2.0335   2.0408  -1.9372
 Q4A  CAZ   C  CH2   0  -0.283   3.4130   1.5221  -2.3118
 Q4A  CAW   C  CH2   0  -0.435   2.0012   0.3760  -0.0825
 Q4A  CAX   C  CH2   0  -0.284   3.3810  -0.0782  -0.5304
 Q4A  NAY   N  NT    0  -0.416   4.1160   1.0108  -1.1497
 Q4A  CBB   C  CH2   0  -0.315   5.4741   0.6287  -1.4722
 Q4A  CBC   C  CR6   0   0.084   6.3321   0.4329  -0.2480
 Q4A  CBD   C  CR16  0  -0.314   7.2505  -0.6096  -0.1825
 Q4A  CBE   C  CR16  0  -0.242   8.0775  -0.7621   0.9244
 Q4A  CBF   C  CR16  0  -0.272   7.9889   0.1262   1.9868
 Q4A  CBG   C  CR16  0  -0.241   7.0684   1.1670   1.9333
 Q4A  CBH   C  CR16  0  -0.284   6.2485   1.3188   0.8247
 Q4A  HAOA  H  HCH2  0   0.255  -4.0402  -3.0432  -1.1265
 Q4A  HAP   H  HCH2  0   0.225  -3.2379  -3.2504   1.2636
 Q4A  HAPA  H  HCH2  0   0.224  -4.2457  -4.5674   0.6921
 Q4A  HAQ   H  HCH2  0   0.231  -2.3511  -5.3511   2.0389
 Q4A  HAQA  H  HCH2  0   0.187  -2.4153  -6.0693   0.4356
 Q4A  HAU   H  HCH3  0   0.191   0.0296  -6.6217   1.1731
 Q4A  HAUA  H  HCH3  0   0.232   1.0958  -5.2246   1.3809
 Q4A  HAUB  H  HCH3  0   0.231  -0.1629  -5.5504   2.5663
 Q4A  HAS   H  HCH2  0   0.248   0.5711  -4.8432  -0.7537
 Q4A  HASA  H  HCH2  0   0.208  -1.0130  -5.4013  -1.2145
 Q4A  HAT   H  HCH2  0   0.250   0.0536  -2.5691  -0.8473
 Q4A  HATA  H  HCH2  0   0.215  -0.4992  -3.3296  -2.3260
 Q4A  HAC   H  HCR6  0   0.275  -5.5339   0.1775   0.4145
 Q4A  HBI   H  HCH3  0   0.232  -6.9984   1.1784   1.9051
 Q4A  HBIA  H  HCH3  0   0.263  -7.9983   2.5800   1.4759
 Q4A  HBIB  H  HCH3  0   0.232  -7.4771   1.4459   0.2147
 Q4A  HBJ   H  HCH3  0   0.261  -3.5168   6.3395   0.8419
 Q4A  HBJA  H  HCH3  0   0.227  -2.2601   5.1602   1.2624
 Q4A  HBJB  H  HCH3  0   0.227  -2.6879   5.4382  -0.4401
 Q4A  HAF   H  HCR6  0   0.273  -1.7870   3.3696  -0.1102
 Q4A  HNAM  H  HNH1  0   0.402  -0.1089   2.4366  -0.6005
 Q4A  HAV   H  HCH1  0   0.239   1.0478   0.1427  -1.9818
 Q4A  HBA   H  HCH2  0   0.246   1.5221   2.3943  -2.8352
 Q4A  HBAA  H  HCH2  0   0.226   2.1404   2.8960  -1.2614
 Q4A  HAZ   H  HCH2  0   0.191   3.3080   0.7495  -3.0944
 Q4A  HAZA  H  HCH2  0   0.241   3.9987   2.3346  -2.7476
 Q4A  HAW   H  HCH2  0   0.219   2.1029   1.1422   0.6918
 Q4A  HAWA  H  HCH2  0   0.243   1.4601  -0.4662   0.3525
 Q4A  HAX   H  HCH2  0   0.244   3.9411  -0.4411   0.3331
 Q4A  HAXA  H  HCH2  0   0.192   3.2825  -0.9325  -1.2252
 Q4A  HBB   H  HCH2  0   0.211   5.5136  -0.2798  -2.0965
 Q4A  HBBA  H  HCH2  0   0.251   5.9144   1.4276  -2.0777
 Q4A  HBD   H  HCR6  0   0.246   7.3200  -1.3139  -1.0036
 Q4A  HBE   H  HCR6  0   0.253   8.7852  -1.5805   0.9580
 Q4A  HBF   H  HCR6  0   0.252   8.6277   0.0069   2.8525
 Q4A  HBG   H  HCR6  0   0.251   6.9884   1.8615   2.7600
 Q4A  HBH   H  HCR6  0   0.243   5.5252   2.1239   0.7911
 Q4A  HAO   H  HCH2  0   0.239  -3.0238  -4.3982  -1.5558

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
 Q4A  C2   NAN   single    1.359  0.020  1.359
 Q4A  C2   N1    aromatic  1.347  0.020  1.347
 Q4A  C2   N3    aromatic  1.320  0.020  1.320
 Q4A  C5   C4    aromatic  1.403  0.020  1.403
 Q4A  C5   CAF   aromatic  1.412  0.020  1.412
 Q4A  C5   C6    aromatic  1.436  0.020  1.436
 Q4A  C4   N3    aromatic  1.351  0.020  1.351
 Q4A  C4   CAC   aromatic  1.415  0.020  1.415
 Q4A  CAO  CAP   single    1.525  0.020  1.525
 Q4A  CAO  NAN   single    1.447  0.020  1.447
 Q4A  CAP  CAQ   single    1.521  0.020  1.521
 Q4A  CAQ  NAR   single    1.455  0.020  1.455
 Q4A  NAR  CAU   single    1.450  0.020  1.450
 Q4A  NAR  CAS   single    1.455  0.020  1.455
 Q4A  CAS  CAT   single    1.524  0.020  1.524
 Q4A  CAT  NAN   single    1.450  0.020  1.450
 Q4A  N1   C6    aromatic  1.316  0.020  1.316
 Q4A  CAC  CAD   aromatic  1.371  0.020  1.371
 Q4A  CAD  OAL   single    1.339  0.020  1.339
 Q4A  CAD  CAE   aromatic  1.428  0.020  1.428
 Q4A  OAL  CBI   single    1.415  0.020  1.415
 Q4A  CAE  OAK   single    1.347  0.020  1.347
 Q4A  CAE  CAF   aromatic  1.369  0.020  1.369
 Q4A  OAK  CBJ   single    1.412  0.020  1.412
 Q4A  C6   NAM   single    1.342  0.020  1.342
 Q4A  NAM  CAV   single    1.448  0.020  1.448
 Q4A  CAV  CBA   single    1.523  0.020  1.523
 Q4A  CAV  CAW   single    1.526  0.020  1.526
 Q4A  CBA  CAZ   single    1.521  0.020  1.521
 Q4A  CAZ  NAY   single    1.451  0.020  1.451
 Q4A  CAW  CAX   single    1.520  0.020  1.520
 Q4A  CAX  NAY   single    1.453  0.020  1.453
 Q4A  NAY  CBB   single    1.447  0.020  1.447
 Q4A  CBB  CBC   single    1.508  0.020  1.508
 Q4A  CBC  CBD   aromatic  1.391  0.020  1.391
 Q4A  CBC  CBH   aromatic  1.394  0.020  1.394
 Q4A  CBD  CBE   aromatic  1.390  0.020  1.390
 Q4A  CBE  CBF   aromatic  1.388  0.020  1.388
 Q4A  CBF  CBG   aromatic  1.390  0.020  1.390
 Q4A  CBG  CBH   aromatic  1.387  0.020  1.387
 Q4A  CAO  HAO   single    0.970  0.020  1.090
 Q4A  CAO  HAOA  single    0.970  0.020  1.090
 Q4A  CAP  HAP   single    0.970  0.020  1.090
 Q4A  CAP  HAPA  single    0.970  0.020  1.090
 Q4A  CAQ  HAQ   single    0.970  0.020  1.090
 Q4A  CAQ  HAQA  single    0.970  0.020  1.090
 Q4A  CAU  HAU   single    0.970  0.020  1.090
 Q4A  CAU  HAUA  single    0.970  0.020  1.090
 Q4A  CAU  HAUB  single    0.970  0.020  1.090
 Q4A  CAS  HAS   single    0.970  0.020  1.090
 Q4A  CAS  HASA  single    0.970  0.020  1.090
 Q4A  CAT  HAT   single    0.970  0.020  1.090
 Q4A  CAT  HATA  single    0.970  0.020  1.090
 Q4A  CAC  HAC   single    0.930  0.020  1.080
 Q4A  CBI  HBI   single    0.970  0.020  1.090
 Q4A  CBI  HBIA  single    0.970  0.020  1.090
 Q4A  CBI  HBIB  single    0.970  0.020  1.090
 Q4A  CBJ  HBJ   single    0.970  0.020  1.090
 Q4A  CBJ  HBJA  single    0.970  0.020  1.090
 Q4A  CBJ  HBJB  single    0.970  0.020  1.090
 Q4A  CAF  HAF   single    0.930  0.020  1.080
 Q4A  NAM  HNAM  single    0.860  0.020  1.020
 Q4A  CAV  HAV   single    0.970  0.020  1.090
 Q4A  CBA  HBA   single    0.970  0.020  1.090
 Q4A  CBA  HBAA  single    0.970  0.020  1.090
 Q4A  CAZ  HAZ   single    0.970  0.020  1.090
 Q4A  CAZ  HAZA  single    0.970  0.020  1.090
 Q4A  CAW  HAW   single    0.970  0.020  1.090
 Q4A  CAW  HAWA  single    0.970  0.020  1.090
 Q4A  CAX  HAX   single    0.970  0.020  1.090
 Q4A  CAX  HAXA  single    0.970  0.020  1.090
 Q4A  CBB  HBB   single    0.970  0.020  1.090
 Q4A  CBB  HBBA  single    0.970  0.020  1.090
 Q4A  CBD  HBD   single    0.930  0.020  1.080
 Q4A  CBE  HBE   single    0.930  0.020  1.080
 Q4A  CBF  HBF   single    0.930  0.020  1.080
 Q4A  CBG  HBG   single    0.930  0.020  1.080
 Q4A  CBH  HBH   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
 Q4A  N3    C2   N1    125.73  3.000
 Q4A  N3    C2   NAN   118.11  3.000
 Q4A  N1    C2   NAN   116.16  3.000
 Q4A  C6    C5   CAF   124.94  3.000
 Q4A  C6    C5   C4    114.95  3.000
 Q4A  CAF   C5   C4    120.10  3.000
 Q4A  CAC   C4   N3    118.47  3.000
 Q4A  CAC   C4   C5    118.50  3.000
 Q4A  N3    C4   C5    123.03  3.000
 Q4A  HAOA  CAO  HAO   106.50  3.000
 Q4A  HAOA  CAO  NAN   108.71  3.000
 Q4A  HAO   CAO  NAN   108.73  3.000
 Q4A  HAOA  CAO  CAP   109.63  3.000
 Q4A  HAO   CAO  CAP   110.66  3.000
 Q4A  NAN   CAO  CAP   112.42  3.000
 Q4A  HAPA  CAP  HAP   106.73  3.000
 Q4A  HAPA  CAP  CAQ   107.60  3.000
 Q4A  HAP   CAP  CAQ   110.10  3.000
 Q4A  HAPA  CAP  CAO   108.86  3.000
 Q4A  HAP   CAP  CAO   108.41  3.000
 Q4A  CAQ   CAP  CAO   114.83  3.000
 Q4A  HAQA  CAQ  HAQ   106.22  3.000
 Q4A  HAQA  CAQ  NAR   110.64  3.000
 Q4A  HAQ   CAQ  NAR   108.13  3.000
 Q4A  HAQA  CAQ  CAP   108.79  3.000
 Q4A  HAQ   CAQ  CAP   107.98  3.000
 Q4A  NAR   CAQ  CAP   114.71  3.000
 Q4A  CAS   NAR  CAU   111.46  3.000
 Q4A  CAS   NAR  CAQ   112.02  3.000
 Q4A  CAU   NAR  CAQ   110.38  3.000
 Q4A  HAUB  CAU  HAUA  107.50  3.000
 Q4A  HAUB  CAU  HAU   107.51  3.000
 Q4A  HAUA  CAU  HAU   107.69  3.000
 Q4A  HAUB  CAU  NAR   110.06  3.000
 Q4A  HAUA  CAU  NAR   110.16  3.000
 Q4A  HAU   CAU  NAR   113.69  3.000
 Q4A  HASA  CAS  HAS   105.16  3.000
 Q4A  HASA  CAS  CAT   111.17  3.000
 Q4A  HAS   CAS  CAT   105.43  3.000
 Q4A  HASA  CAS  NAR   111.23  3.000
 Q4A  HAS   CAS  NAR   109.18  3.000
 Q4A  CAT   CAS  NAR   114.10  3.000
 Q4A  HATA  CAT  HAT   106.68  3.000
 Q4A  HATA  CAT  NAN   111.04  3.000
 Q4A  HAT   CAT  NAN   108.35  3.000
 Q4A  HATA  CAT  CAS   107.72  3.000
 Q4A  HAT   CAT  CAS   108.76  3.000
 Q4A  NAN   CAT  CAS   114.02  3.000
 Q4A  CAT   NAN  CAO   118.56  3.000
 Q4A  CAT   NAN  C2    121.27  3.000
 Q4A  CAO   NAN  C2    119.58  3.000
 Q4A  C6    N1   C2    118.69  3.000
 Q4A  C4    N3   C2    116.49  3.000
 Q4A  HAC   CAC  CAD   121.59  3.000
 Q4A  HAC   CAC  C4    117.34  3.000
 Q4A  CAD   CAC  C4    121.07  3.000
 Q4A  CAE   CAD  OAL   114.78  3.000
 Q4A  CAE   CAD  CAC   120.13  3.000
 Q4A  OAL   CAD  CAC   125.09  3.000
 Q4A  CBI   OAL  CAD   118.25  3.000
 Q4A  HBIB  CBI  HBIA  108.98  3.000
 Q4A  HBIB  CBI  HBI   108.80  3.000
 Q4A  HBIA  CBI  HBI   108.99  3.000
 Q4A  HBIB  CBI  OAL   111.75  3.000
 Q4A  HBIA  CBI  OAL   106.47  3.000
 Q4A  HBI   CBI  OAL   111.76  3.000
 Q4A  CAF   CAE  OAK   125.68  3.000
 Q4A  CAF   CAE  CAD   119.34  3.000
 Q4A  OAK   CAE  CAD   114.98  3.000
 Q4A  CBJ   OAK  CAE   117.78  3.000
 Q4A  HBJB  CBJ  HBJA  108.67  3.000
 Q4A  HBJB  CBJ  HBJ   108.75  3.000
 Q4A  HBJA  CBJ  HBJ   108.85  3.000
 Q4A  HBJB  CBJ  OAK   111.98  3.000
 Q4A  HBJA  CBJ  OAK   111.89  3.000
 Q4A  HBJ   CBJ  OAK   106.61  3.000
 Q4A  HAF   CAF  CAE   119.00  3.000
 Q4A  HAF   CAF  C5    120.14  3.000
 Q4A  CAE   CAF  C5    120.86  3.000
 Q4A  NAM   C6   N1    117.99  3.000
 Q4A  NAM   C6   C5    120.90  3.000
 Q4A  N1    C6   C5    121.10  3.000
 Q4A  HNAM  NAM  CAV   116.65  3.000
 Q4A  HNAM  NAM  C6    118.57  3.000
 Q4A  CAV   NAM  C6    124.13  3.000
 Q4A  HAV   CAV  CAW   108.26  3.000
 Q4A  HAV   CAV  CBA   108.58  3.000
 Q4A  CAW   CAV  CBA   109.68  3.000
 Q4A  HAV   CAV  NAM   107.66  3.000
 Q4A  CAW   CAV  NAM   112.73  3.000
 Q4A  CBA   CAV  NAM   109.82  3.000
 Q4A  HBAA  CBA  HBA   107.48  3.000
 Q4A  HBAA  CBA  CAZ   109.26  3.000
 Q4A  HBA   CBA  CAZ   109.43  3.000
 Q4A  HBAA  CBA  CAV   109.81  3.000
 Q4A  HBA   CBA  CAV   110.29  3.000
 Q4A  CAZ   CBA  CAV   110.52  3.000
 Q4A  HAZA  CAZ  HAZ   106.77  3.000
 Q4A  HAZA  CAZ  NAY   108.77  3.000
 Q4A  HAZ   CAZ  NAY   111.53  3.000
 Q4A  HAZA  CAZ  CBA   109.33  3.000
 Q4A  HAZ   CAZ  CBA   109.08  3.000
 Q4A  NAY   CAZ  CBA   111.25  3.000
 Q4A  HAWA  CAW  HAW   107.72  3.000
 Q4A  HAWA  CAW  CAX   109.69  3.000
 Q4A  HAW   CAW  CAX   109.48  3.000
 Q4A  HAWA  CAW  CAV   110.01  3.000
 Q4A  HAW   CAW  CAV   109.39  3.000
 Q4A  CAX   CAW  CAV   110.51  3.000
 Q4A  HAXA  CAX  HAX   106.62  3.000
 Q4A  HAXA  CAX  NAY   110.89  3.000
 Q4A  HAX   CAX  NAY   109.09  3.000
 Q4A  HAXA  CAX  CAW   109.58  3.000
 Q4A  HAX   CAX  CAW   109.39  3.000
 Q4A  NAY   CAX  CAW   111.16  3.000
 Q4A  CBB   NAY  CAX   111.83  3.000
 Q4A  CBB   NAY  CAZ   111.67  3.000
 Q4A  CAX   NAY  CAZ   111.13  3.000
 Q4A  HBBA  CBB  HBB   105.88  3.000
 Q4A  HBBA  CBB  CBC   108.36  3.000
 Q4A  HBB   CBB  CBC   109.41  3.000
 Q4A  HBBA  CBB  NAY   107.94  3.000
 Q4A  HBB   CBB  NAY   112.16  3.000
 Q4A  CBC   CBB  NAY   112.79  3.000
 Q4A  CBH   CBC  CBD   118.67  3.000
 Q4A  CBH   CBC  CBB   120.55  3.000
 Q4A  CBD   CBC  CBB   120.75  3.000
 Q4A  HBD   CBD  CBE   119.58  3.000
 Q4A  HBD   CBD  CBC   119.58  3.000
 Q4A  CBE   CBD  CBC   120.84  3.000
 Q4A  HBE   CBE  CBF   120.13  3.000
 Q4A  HBE   CBE  CBD   119.78  3.000
 Q4A  CBF   CBE  CBD   120.09  3.000
 Q4A  HBF   CBF  CBG   120.26  3.000
 Q4A  HBF   CBF  CBE   120.26  3.000
 Q4A  CBG   CBF  CBE   119.47  3.000
 Q4A  HBG   CBG  CBH   119.76  3.000
 Q4A  HBG   CBG  CBF   119.99  3.000
 Q4A  CBH   CBG  CBF   120.26  3.000
 Q4A  HBH   CBH  CBG   120.07  3.000
 Q4A  HBH   CBH  CBC   119.26  3.000
 Q4A  CBG   CBH  CBC   120.67  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
 Q4A  CONST_01  C5    C6   N1   C2      0.00   0.0  0
 Q4A  CONST_02  C5    C4   N3   C2      0.00   0.0  0
 Q4A  CONST_03  CAC   C4   N3   C2    180.00   0.0  0
 Q4A  CONST_04  CAD   CAC  C4   C5      0.00   0.0  0
 Q4A  CONST_05  CAD   CAE  CAF  C5      0.00   0.0  0
 Q4A  CONST_06  CAE   CAF  C5   C4      0.00   0.0  0
 Q4A  CONST_07  N1    C6   C5   C4      0.00   0.0  0
 Q4A  CONST_08  N1    C2   N3   C4      0.00   0.0  0
 Q4A  CONST_09  CAE   CAD  CAC  C4      0.00   0.0  0
 Q4A  CONST_10  CAF   C5   C6   N1    180.00   0.0  0
 Q4A  CONST_11  C6    N1   C2   N3      0.00   0.0  0
 Q4A  CONST_12  CAF   C5   C4   N3    180.00   0.0  0
 Q4A  CONST_13  C6    C5   C4   N3      0.00   0.0  0
 Q4A  CONST_14  CAD   CAC  C4   N3    180.00   0.0  0
 Q4A  CONST_15  CAF   C5   C4   CAC     0.00   0.0  0
 Q4A  CONST_16  C6    C5   C4   CAC   180.00   0.0  0
 Q4A  CONST_17  CAF   CAE  CAD  CAC     0.00   0.0  0
 Q4A  CONST_18  C6    C5   CAF  CAE   180.00   0.0  0
 Q4A  CONST_19  CBF   CBE  CBD  CBC     0.00   0.0  0
 Q4A  CONST_20  CBF   CBG  CBH  CBC     0.00   0.0  0
 Q4A  CONST_21  CBG   CBH  CBC  CBD     0.00   0.0  0
 Q4A  CONST_22  CBG   CBF  CBE  CBD     0.00   0.0  0
 Q4A  CONST_23  CBH   CBC  CBD  CBE     0.00   0.0  0
 Q4A  CONST_24  CBH   CBG  CBF  CBE     0.00   0.0  0
 Q4A  CONST_25  NAN   C2   N3   C4    180.00   0.0  0
 Q4A  CONST_26  C6    N1   C2   NAN   180.00   0.0  0
 Q4A  CONST_27  NAM   C6   N1   C2    180.00   0.0  0
 Q4A  CONST_28  OAK   CAE  CAF  C5    180.00   0.0  0
 Q4A  CONST_29  NAM   C6   C5   C4    180.00   0.0  0
 Q4A  CONST_30  OAL   CAD  CAC  C4    180.00   0.0  0
 Q4A  CONST_31  OAK   CAE  CAD  CAC   180.00   0.0  0
 Q4A  CONST_32  CAF   CAE  CAD  OAL   180.00   0.0  0
 Q4A  CONST_33  NAM   C6   C5   CAF     0.00   0.0  0
 Q4A  CONST_34  CBE   CBD  CBC  CBB   180.00   0.0  0
 Q4A  CONST_35  CBG   CBH  CBC  CBB   180.00   0.0  0
 Q4A  CONST_36  CAV   NAM  C6   C5    180.00   0.0  0
 Q4A  CONST_37  CAV   NAM  C6   N1      0.00   0.0  0
 Q4A  CONST_38  HAC   CAC  C4   C5    180.00   0.0  0
 Q4A  CONST_39  HAF   CAF  C5   C4    180.00   0.0  0
 Q4A  CONST_40  HBE   CBE  CBD  CBC   180.00   0.0  0
 Q4A  CONST_41  HBG   CBG  CBH  CBC   180.00   0.0  0
 Q4A  CONST_42  HBH   CBH  CBC  CBD   180.00   0.0  0
 Q4A  CONST_43  HBF   CBF  CBE  CBD   180.00   0.0  0
 Q4A  CONST_44  HBD   CBD  CBE  CBF   180.00   0.0  0
 Q4A  CONST_45  HNAM  NAM  C6   C5      0.00   0.0  0
 Q4A  Var_01    NAY   CAZ  CBA  CAV   -56.94  30.0  1
 Q4A  Var_02    NAY   CAX  CAW  CAV    56.93  30.0  1
 Q4A  Var_03    CAX   NAY  CAZ  CBA    59.68  30.0  1
 Q4A  Var_04    CAW   CAX  NAY  CAZ   -59.68  30.0  1
 Q4A  Var_05    CBC   CBB  NAY  CAZ   165.26  30.0  3
 Q4A  Var_06    CBD   CBC  CBB  NAY   140.23  30.0  2
 Q4A  Var_07    CAE   CAD  OAL  CBI  -179.59  30.0  1
 Q4A  Var_08    CAF   CAE  OAK  CBJ    -1.20  30.0  1
 Q4A  Var_09    HBI   CBI  OAL  CAD    60.42  30.0  3
 Q4A  Var_10    HBJ   CBJ  OAK  CAE  -179.76  30.0  3

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
 Q4A  chir_01  CAV  NAM  CBA  CAW  negativ

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
 Q4A  plan-1  CBB   0.020
 Q4A  plan-1  CBC   0.020
 Q4A  plan-1  CBD   0.020
 Q4A  plan-1  CBE   0.020
 Q4A  plan-1  CBF   0.020
 Q4A  plan-1  CBG   0.020
 Q4A  plan-1  CBH   0.020
 Q4A  plan-1  HBD   0.020
 Q4A  plan-1  HBE   0.020
 Q4A  plan-1  HBF   0.020
 Q4A  plan-1  HBG   0.020
 Q4A  plan-1  HBH   0.020
 Q4A  plan-2  C6    0.020
 Q4A  plan-2  NAM   0.020
 Q4A  plan-2  CAV   0.020
 Q4A  plan-2  HNAM  0.020
 Q4A  plan-3  C2    0.020
 Q4A  plan-3  C5    0.020
 Q4A  plan-3  C4    0.020
 Q4A  plan-3  NAN   0.020
 Q4A  plan-3  N1    0.020
 Q4A  plan-3  N3    0.020
 Q4A  plan-3  CAC   0.020
 Q4A  plan-3  CAD   0.020
 Q4A  plan-3  OAL   0.020
 Q4A  plan-3  CAE   0.020
 Q4A  plan-3  OAK   0.020
 Q4A  plan-3  CAF   0.020
 Q4A  plan-3  C6    0.020
 Q4A  plan-3  NAM   0.020
 Q4A  plan-3  HAC   0.020
 Q4A  plan-3  HAF   0.020

