AX4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.39Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| C4 | SAK | sing | 1.76Å | 1.76Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | NAB | sing | 1.39Å | 1.32Å | |
| N1 | C2 | sing | 1.33Å | 1.37Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.39Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAO | sing | 1.39Å | 1.38Å | Aromatic |
| CAD | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| CAL | CAA | sing | 1.51Å | 1.52Å | |
| CAL | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAO | doub | 1.39Å | 1.40Å | Aromatic |
| CAO | SAK | sing | 1.76Å | 1.73Å | |
| C2 | NAC | sing | 1.38Å | 1.36Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| NAC | HNAC | sing | 0.97Å | 1.00Å | |
| NAC | HNAA | sing | 0.97Å | 1.00Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAD | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 124.7° | 119.1° |
| C5 | C4 | SAK | 115.2° | 120.5° |
| C4 | C5 | C6 | 117.0° | 118.5° |
| C4 | C5 | H5 | 121.5° | 120.8° |
| N3 | C4 | SAK | 120.0° | 120.4° |
| C4 | N3 | C2 | 116.3° | 120.8° |
| C4 | SAK | CAO | 106.7° | 103.0° |
| C5 | C6 | N1 | 119.5° | 119.1° |
| C5 | C6 | NAB | 118.9° | 120.5° |
| C6 | C5 | H5 | 121.5° | 120.8° |
| N1 | C6 | NAB | 121.5° | 120.4° |
| C6 | N1 | C2 | 123.0° | 120.8° |
| C6 | NAB | HNAB | 109.5° | 120.0° |
| C6 | NAB | HNAD | 109.5° | 120.0° |
| N1 | C2 | N3 | 119.4° | 121.8° |
| N1 | C2 | NAC | 118.7° | 119.1° |
| N3 | C2 | NAC | 121.8° | 119.2° |
| CAD | CAF | CAO | 121.1° | 120.0° |
| CAF | CAD | CAL | 119.4° | 120.1° |
| CAD | CAF | HAF | 119.4° | 120.0° |
| CAF | CAD | HAD | 120.3° | 120.0° |
| CAF | CAO | CAG | 119.4° | 119.8° |
| CAF | CAO | SAK | 117.7° | 120.1° |
| CAO | CAF | HAF | 119.5° | 120.0° |
| CAD | CAL | CAA | 118.4° | 119.9° |
| CAD | CAL | CAE | 120.5° | 120.1° |
| CAL | CAD | HAD | 120.3° | 120.0° |
| CAA | CAL | CAE | 121.1° | 120.0° |
| CAL | CAA | HAA | 109.5° | 109.4° |
| CAL | CAA | HAAA | 109.5° | 109.5° |
| CAL | CAA | HAAB | 109.4° | 109.5° |
| CAL | CAE | CAG | 119.8° | 120.1° |
| CAL | CAE | HAE | 120.1° | 119.9° |
| CAE | CAG | CAO | 119.7° | 119.9° |
| CAG | CAE | HAE | 120.1° | 120.0° |
| CAE | CAG | HAG | 120.1° | 120.0° |
| CAG | CAO | SAK | 122.8° | 120.1° |
| CAO | CAG | HAG | 120.2° | 120.0° |
| C2 | NAC | HNAC | 109.5° | 120.0° |
| C2 | NAC | HNAA | 109.4° | 120.0° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HNAC | NAC | HNAA | 109.5° | 120.1° |
| HNAB | NAB | HNAD | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | SAK | 176.5° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 1.0° | 0.0° |
| C4 | C5 | C6 | NAB | 177.0° | 180.0° |
| C5 | C4 | N3 | C2 | 0.8° | 0.0° |
| C5 | C4 | SAK | CAO | 14.0° | 173.9° |
| N3 | C4 | C5 | C6 | 2.3° | 0.0° |
| C4 | N3 | C2 | N1 | 2.1° | 0.1° |
| N3 | C4 | SAK | CAO | 169.2° | 6.3° |
| C4 | N3 | C2 | NAC | 179.9° | 180.0° |
| N3 | C4 | C5 | H5 | 177.7° | 180.0° |
| SAK | C4 | C5 | C6 | 179.0° | 179.7° |
| SAK | C4 | N3 | C2 | 177.3° | 179.7° |
| C4 | SAK | CAO | CAF | 104.8° | 94.2° |
| C4 | SAK | CAO | CAG | 77.0° | 85.9° |
| SAK | C4 | C5 | H5 | 1.1° | 0.2° |
| C5 | C6 | N1 | NAB | 177.9° | 180.0° |
| C5 | C6 | N1 | C2 | 1.8° | 0.0° |
| C5 | C6 | NAB | HNAB | 68.0° | 0.1° |
| C5 | C6 | NAB | HNAD | 52.1° | 180.0° |
| C6 | N1 | C2 | N3 | 3.4° | 0.1° |
| C6 | N1 | C2 | NAC | 178.5° | 180.0° |
| N1 | C6 | C5 | H5 | 179.0° | 180.0° |
| N1 | C6 | NAB | HNAB | 114.1° | 180.0° |
| N1 | C6 | NAB | HNAD | 125.9° | 0.1° |
| NAB | C6 | N1 | C2 | 179.7° | 179.9° |
| NAB | C6 | C5 | H5 | 3.0° | 0.1° |
| C6 | NAB | HNAB | HNAD | 120.0° | 179.9° |
| N1 | C2 | N3 | NAC | 178.1° | 180.0° |
| N1 | C2 | NAC | HNAC | 64.6° | 0.0° |
| N1 | C2 | NAC | HNAA | 175.4° | 180.0° |
| N3 | C2 | NAC | HNAC | 113.5° | 180.0° |
| N3 | C2 | NAC | HNAA | 6.5° | 0.0° |
| CAD | CAF | CAO | HAF | 180.0° | 179.7° |
| CAF | CAD | CAL | HAD | 180.0° | 180.0° |
| CAF | CAD | CAL | CAA | 180.0° | 180.0° |
| CAF | CAD | CAL | CAE | 0.1° | 0.0° |
| CAD | CAF | CAO | CAG | 1.2° | 0.0° |
| CAD | CAF | CAO | SAK | 179.5° | 180.0° |
| CAO | CAF | CAD | CAL | 1.0° | 0.0° |
| CAF | CAO | CAG | CAE | 0.3° | 0.0° |
| CAF | CAO | CAG | SAK | 178.3° | 180.0° |
| CAO | CAF | CAD | HAD | 179.0° | 180.0° |
| CAF | CAO | CAG | HAG | 179.7° | 180.0° |
| CAD | CAL | CAA | CAE | 179.9° | 180.0° |
| CAD | CAL | CAE | CAG | 0.9° | 0.0° |
| CAL | CAD | CAF | HAF | 179.0° | 179.7° |
| CAD | CAL | CAA | HAA | 10.3° | 90.0° |
| CAD | CAL | CAA | HAAA | 130.3° | 150.0° |
| CAD | CAL | CAA | HAAB | 109.7° | 29.9° |
| CAD | CAL | CAE | HAE | 179.0° | 180.0° |
| CAA | CAL | CAE | CAG | 179.1° | 180.0° |
| CAA | CAL | CAD | HAD | 0.0° | 0.1° |
| CAL | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAL | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAL | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAL | CAE | HAE | 0.9° | 0.0° |
| CAL | CAE | CAG | HAE | 180.0° | 180.0° |
| CAL | CAE | CAG | CAO | 0.8° | 0.0° |
| CAE | CAL | CAD | HAD | 179.9° | 180.0° |
| CAE | CAL | CAA | HAA | 169.6° | 90.0° |
| CAE | CAL | CAA | HAAA | 49.6° | 30.0° |
| CAE | CAL | CAA | HAAB | 70.4° | 150.0° |
| CAL | CAE | CAG | HAG | 179.2° | 180.0° |
| CAE | CAG | CAO | HAG | 180.0° | 180.0° |
| CAE | CAG | CAO | SAK | 178.6° | 180.0° |
| CAG | CAO | CAF | HAF | 178.8° | 179.7° |
| CAO | CAG | CAE | HAE | 179.2° | 180.0° |
| SAK | CAO | CAF | HAF | 0.4° | 0.3° |
| SAK | CAO | CAG | HAG | 1.5° | 0.1° |
| C2 | NAC | HNAC | HNAA | 120.0° | 180.0° |
| HAF | CAF | CAD | HAD | 1.0° | 0.2° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAE | CAE | CAG | HAG | 0.8° | 0.0° |
