AJZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | CAQ | sing | 1.48Å | 1.39Å | Aromatic |
| N3 | C4 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | CAF | sing | 1.45Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.38Å | Aromatic |
| C5 | SAO | sing | 1.76Å | 1.68Å | Aromatic |
| C6 | NAV | sing | 1.39Å | 1.39Å | |
| OAA | CAP | sing | 1.36Å | 1.37Å | |
| CAB | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAF | doub | 1.32Å | 1.34Å | Aromatic |
| CAC | SAO | sing | 1.75Å | 1.69Å | Aromatic |
| CAD | CAP | sing | 1.39Å | 1.41Å | Aromatic |
| CAE | CAQ | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | CAJ | sing | 1.53Å | 1.51Å | |
| CAH | OAN | sing | 1.43Å | 1.44Å | |
| CAI | CAK | sing | 1.53Å | 1.51Å | |
| CAI | OAN | sing | 1.43Å | 1.42Å | |
| CAJ | NAV | sing | 1.47Å | 1.48Å | |
| CAK | NAV | sing | 1.47Å | 1.49Å | |
| OAA | HOAA | sing | 0.97Å | 0.95Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.6° | 120.8° |
| N1 | C2 | N3 | 119.9° | 122.3° |
| N1 | C2 | CAQ | 118.1° | 118.9° |
| N1 | C6 | C5 | 119.5° | 119.0° |
| N1 | C6 | NAV | 117.8° | 120.5° |
| N3 | C2 | CAQ | 122.1° | 118.8° |
| C2 | N3 | C4 | 122.0° | 121.0° |
| C2 | CAQ | CAE | 121.7° | 120.1° |
| C2 | CAQ | CAG | 119.0° | 120.1° |
| N3 | C4 | C5 | 117.9° | 118.1° |
| N3 | C4 | CAF | 129.0° | 130.0° |
| C5 | C4 | CAF | 113.0° | 111.9° |
| C4 | C5 | C6 | 119.1° | 118.8° |
| C4 | C5 | SAO | 106.8° | 109.8° |
| C4 | CAF | CAC | 117.1° | 114.9° |
| C4 | CAF | HAF | 121.4° | 122.5° |
| C6 | C5 | SAO | 134.1° | 131.4° |
| C5 | C6 | NAV | 122.7° | 120.5° |
| C5 | SAO | CAC | 96.2° | 92.1° |
| C6 | NAV | CAJ | 117.0° | 111.0° |
| C6 | NAV | CAK | 121.6° | 111.0° |
| OAA | CAP | CAD | 121.6° | 120.0° |
| OAA | CAP | CAG | 118.3° | 120.0° |
| CAP | OAA | HOAA | 109.5° | 114.0° |
| CAD | CAB | CAE | 120.3° | 120.2° |
| CAB | CAD | CAP | 119.2° | 120.2° |
| CAD | CAB | HAB | 119.8° | 119.9° |
| CAB | CAD | HAD | 120.4° | 120.0° |
| CAB | CAE | CAQ | 120.1° | 120.0° |
| CAE | CAB | HAB | 119.9° | 119.9° |
| CAB | CAE | HAE | 119.9° | 120.0° |
| CAF | CAC | SAO | 106.9° | 111.3° |
| CAF | CAC | HAC | 126.5° | 124.4° |
| CAC | CAF | HAF | 121.5° | 122.6° |
| SAO | CAC | HAC | 126.5° | 124.3° |
| CAD | CAP | CAG | 120.1° | 120.0° |
| CAP | CAD | HAD | 120.4° | 119.9° |
| CAE | CAQ | CAG | 119.4° | 119.8° |
| CAQ | CAE | HAE | 119.9° | 120.1° |
| CAP | CAG | CAQ | 120.8° | 119.8° |
| CAP | CAG | HAG | 119.6° | 120.1° |
| CAQ | CAG | HAG | 119.6° | 120.0° |
| CAJ | CAH | OAN | 102.0° | 109.3° |
| CAH | CAJ | NAV | 110.6° | 109.2° |
| CAJ | CAH | HAH | 112.0° | 109.5° |
| CAJ | CAH | HAHA | 112.0° | 109.5° |
| CAH | CAJ | HAJ | 109.1° | 109.5° |
| CAH | CAJ | HAJA | 109.1° | 109.5° |
| CAH | OAN | CAI | 108.1° | 113.7° |
| OAN | CAH | HAH | 112.0° | 109.5° |
| OAN | CAH | HAHA | 112.0° | 109.5° |
| CAK | CAI | OAN | 109.1° | 109.3° |
| CAI | CAK | NAV | 111.5° | 109.2° |
| CAK | CAI | HAI | 109.6° | 109.5° |
| CAK | CAI | HAIA | 109.6° | 109.5° |
| CAI | CAK | HAK | 108.8° | 109.5° |
| CAI | CAK | HAKA | 108.8° | 109.5° |
| OAN | CAI | HAI | 109.6° | 109.5° |
| OAN | CAI | HAIA | 109.6° | 109.5° |
| CAJ | NAV | CAK | 121.3° | 110.7° |
| NAV | CAJ | HAJ | 109.1° | 109.5° |
| NAV | CAJ | HAJA | 109.1° | 109.6° |
| NAV | CAK | HAK | 108.8° | 109.5° |
| NAV | CAK | HAKA | 108.8° | 109.5° |
| HAH | CAH | HAHA | 106.8° | 109.5° |
| HAI | CAI | HAIA | 109.4° | 109.5° |
| HAJ | CAJ | HAJA | 109.8° | 109.6° |
| HAK | CAK | HAKA | 110.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | CAQ | 179.8° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.1° |
| C2 | N1 | C6 | C5 | 0.7° | 0.0° |
| C2 | N1 | C6 | NAV | 179.0° | 180.0° |
| N1 | C2 | CAQ | CAE | 161.2° | 0.0° |
| N1 | C2 | CAQ | CAG | 18.3° | 180.0° |
| C6 | N1 | C2 | N3 | 0.4° | 0.0° |
| C6 | N1 | C2 | CAQ | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.0° |
| N1 | C6 | C5 | NAV | 178.2° | 180.0° |
| N1 | C6 | C5 | SAO | 179.7° | 180.0° |
| N1 | C6 | NAV | CAJ | 12.2° | 0.0° |
| N1 | C6 | NAV | CAK | 171.4° | 123.6° |
| C2 | N3 | C4 | C5 | 0.2° | 0.1° |
| C2 | N3 | C4 | CAF | 179.7° | 180.0° |
| N3 | C2 | CAQ | CAE | 18.7° | 179.9° |
| N3 | C2 | CAQ | CAG | 161.8° | 0.0° |
| CAQ | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | CAQ | CAE | CAB | 179.9° | 180.0° |
| C2 | CAQ | CAE | CAG | 179.5° | 179.9° |
| C2 | CAQ | CAG | CAP | 180.0° | 180.0° |
| C2 | CAQ | CAE | HAE | 0.2° | 0.1° |
| C2 | CAQ | CAG | HAG | 0.0° | 0.1° |
| N3 | C4 | C5 | CAF | 179.6° | 179.9° |
| N3 | C4 | C5 | C6 | 0.2° | 0.1° |
| N3 | C4 | C5 | SAO | 180.0° | 180.0° |
| N3 | C4 | CAF | CAC | 179.8° | 180.0° |
| N3 | C4 | CAF | HAF | 0.2° | 0.0° |
| C4 | C5 | C6 | SAO | 179.7° | 179.9° |
| C4 | C5 | C6 | NAV | 178.9° | 180.0° |
| C5 | C4 | CAF | CAC | 0.2° | 0.0° |
| C4 | C5 | SAO | CAC | 0.3° | 0.0° |
| C5 | C4 | CAF | HAF | 179.8° | 179.9° |
| CAF | C4 | C5 | C6 | 179.4° | 180.0° |
| CAF | C4 | C5 | SAO | 0.4° | 0.0° |
| C4 | CAF | CAC | HAF | 180.0° | 179.9° |
| C4 | CAF | CAC | SAO | 0.0° | 0.0° |
| C4 | CAF | CAC | HAC | 179.9° | 180.0° |
| C6 | C5 | SAO | CAC | 179.4° | 180.0° |
| C5 | C6 | NAV | CAJ | 166.1° | 180.0° |
| C5 | C6 | NAV | CAK | 10.3° | 56.4° |
| SAO | C5 | C6 | NAV | 1.5° | 0.0° |
| C5 | SAO | CAC | CAF | 0.2° | 0.0° |
| C5 | SAO | CAC | HAC | 179.8° | 180.0° |
| C6 | NAV | CAJ | CAH | 153.2° | 177.6° |
| C6 | NAV | CAK | CAI | 163.1° | 177.6° |
| C6 | NAV | CAJ | CAK | 176.4° | 123.7° |
| C6 | NAV | CAJ | HAJ | 33.2° | 57.7° |
| C6 | NAV | CAJ | HAJA | 86.8° | 62.5° |
| C6 | NAV | CAK | HAK | 76.9° | 62.4° |
| C6 | NAV | CAK | HAKA | 43.1° | 57.7° |
| OAA | CAP | CAD | CAB | 179.4° | 180.0° |
| OAA | CAP | CAD | CAG | 179.9° | 179.9° |
| OAA | CAP | CAG | CAQ | 179.4° | 180.0° |
| OAA | CAP | CAD | HAD | 0.6° | 0.1° |
| OAA | CAP | CAG | HAG | 0.6° | 0.1° |
| CAD | CAB | CAE | HAB | 180.0° | 179.8° |
| CAB | CAD | CAP | HAD | 180.0° | 179.9° |
| CAD | CAB | CAE | CAQ | 0.4° | 0.1° |
| CAB | CAD | CAP | CAG | 0.7° | 0.1° |
| CAD | CAB | CAE | HAE | 179.6° | 180.0° |
| CAE | CAB | CAD | CAP | 0.6° | 0.1° |
| CAB | CAE | CAQ | HAE | 180.0° | 179.9° |
| CAB | CAE | CAQ | CAG | 0.4° | 0.1° |
| CAE | CAB | CAD | HAD | 179.5° | 180.0° |
| CAF | CAC | SAO | HAC | 180.0° | 180.0° |
| SAO | CAC | CAF | HAF | 180.0° | 179.9° |
| CAD | CAP | CAG | CAQ | 0.7° | 0.1° |
| CAD | CAP | OAA | HOAA | 180.0° | 90.0° |
| CAP | CAD | CAB | HAB | 179.4° | 179.7° |
| CAD | CAP | CAG | HAG | 179.3° | 180.0° |
| CAE | CAQ | CAG | CAP | 0.5° | 0.1° |
| CAQ | CAE | CAB | HAB | 179.6° | 179.7° |
| CAE | CAQ | CAG | HAG | 179.5° | 180.0° |
| CAP | CAG | CAQ | HAG | 180.0° | 179.9° |
| CAG | CAP | OAA | HOAA | 0.1° | 90.1° |
| CAG | CAP | CAD | HAD | 179.3° | 180.0° |
| CAG | CAQ | CAE | HAE | 179.6° | 180.0° |
| CAJ | CAH | OAN | HAH | 120.0° | 119.9° |
| CAJ | CAH | OAN | HAHA | 120.0° | 119.9° |
| CAJ | CAH | OAN | CAI | 80.9° | 58.7° |
| CAH | CAJ | NAV | HAJ | 120.0° | 119.9° |
| CAH | CAJ | NAV | HAJA | 120.0° | 119.9° |
| CAH | CAJ | NAV | CAK | 30.4° | 58.7° |
| CAJ | CAH | HAH | HAHA | 123.0° | 120.0° |
| CAH | CAJ | HAJ | HAJA | 119.6° | 120.1° |
| CAH | OAN | CAI | CAK | 73.1° | 58.7° |
| OAN | CAH | CAJ | NAV | 55.7° | 56.9° |
| OAN | CAH | HAH | HAHA | 123.0° | 120.1° |
| CAH | OAN | CAI | HAI | 46.9° | 61.3° |
| CAH | OAN | CAI | HAIA | 166.9° | 178.6° |
| OAN | CAH | CAJ | HAJ | 175.7° | 176.8° |
| OAN | CAH | CAJ | HAJA | 64.3° | 63.1° |
| CAK | CAI | OAN | HAI | 120.0° | 120.0° |
| CAK | CAI | OAN | HAIA | 120.0° | 119.9° |
| CAI | CAK | NAV | CAJ | 20.6° | 58.7° |
| CAI | CAK | NAV | HAK | 120.0° | 119.9° |
| CAI | CAK | NAV | HAKA | 120.0° | 119.9° |
| CAK | CAI | HAI | HAIA | 120.2° | 120.0° |
| CAI | CAK | HAK | HAKA | 119.2° | 120.1° |
| OAN | CAI | CAK | NAV | 38.6° | 56.9° |
| CAI | OAN | CAH | HAH | 159.1° | 178.6° |
| CAI | OAN | CAH | HAHA | 39.2° | 61.3° |
| OAN | CAI | HAI | HAIA | 120.1° | 120.1° |
| OAN | CAI | CAK | HAK | 81.4° | 63.1° |
| OAN | CAI | CAK | HAKA | 158.6° | 176.8° |
| NAV | CAJ | CAH | HAH | 175.7° | 176.8° |
| NAV | CAJ | CAH | HAHA | 64.3° | 63.1° |
| NAV | CAJ | HAJ | HAJA | 119.5° | 120.2° |
| CAJ | NAV | CAK | HAK | 99.4° | 61.3° |
| CAJ | NAV | CAK | HAKA | 140.6° | 178.6° |
| NAV | CAK | CAI | HAI | 81.3° | 63.1° |
| NAV | CAK | CAI | HAIA | 158.6° | 176.8° |
| CAK | NAV | CAJ | HAJ | 150.4° | 178.5° |
| CAK | NAV | CAJ | HAJA | 89.6° | 61.3° |
| NAV | CAK | HAK | HAKA | 119.2° | 120.1° |
| HAB | CAB | CAD | HAD | 0.6° | 0.2° |
| HAB | CAB | CAE | HAE | 0.4° | 0.2° |
| HAC | CAC | CAF | HAF | 0.1° | 0.0° |
| HAH | CAH | CAJ | HAJ | 64.3° | 63.3° |
| HAH | CAH | CAJ | HAJA | 55.7° | 56.9° |
| HAHA | CAH | CAJ | HAJ | 55.7° | 56.8° |
| HAHA | CAH | CAJ | HAJA | 175.7° | 176.9° |
| HAI | CAI | CAK | HAK | 158.6° | 177.0° |
| HAI | CAI | CAK | HAKA | 38.6° | 56.8° |
| HAIA | CAI | CAK | HAK | 38.6° | 56.9° |
| HAIA | CAI | CAK | HAKA | 81.4° | 63.2° |
