AXV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.37Å | 1.35Å | Aromatic |
| N2 | C7 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | N3 | sing | 1.38Å | 1.39Å | |
| N3 | C8 | sing | 1.35Å | 1.40Å | |
| C8 | N4 | trip | 1.14Å | 1.15Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.6° | 120.5° |
| C1 | C2 | C3 | 121.6° | 120.5° |
| C2 | C1 | H4 | 119.2° | 119.8° |
| C1 | C2 | H5 | 119.2° | 119.8° |
| C1 | C6 | C5 | 116.7° | 119.8° |
| C1 | C6 | H3 | 121.7° | 120.1° |
| C6 | C1 | H4 | 119.2° | 119.7° |
| C2 | C3 | C4 | 117.6° | 119.8° |
| C3 | C2 | H5 | 119.3° | 119.8° |
| C2 | C3 | H6 | 121.2° | 120.1° |
| C6 | C5 | C4 | 122.4° | 119.9° |
| C6 | C5 | N1 | 132.4° | 133.9° |
| C5 | C6 | H3 | 121.6° | 120.1° |
| C3 | C4 | C5 | 120.1° | 119.5° |
| C3 | C4 | N2 | 129.9° | 133.4° |
| C4 | C3 | H6 | 121.2° | 120.1° |
| C4 | C5 | N1 | 105.2° | 106.1° |
| C5 | C4 | N2 | 110.1° | 107.1° |
| C5 | N1 | C7 | 106.9° | 107.2° |
| C5 | N1 | H1 | 126.5° | 126.4° |
| C4 | N2 | C7 | 104.0° | 109.6° |
| N1 | C7 | N2 | 113.9° | 109.9° |
| N1 | C7 | N3 | 122.1° | 125.0° |
| C7 | N1 | H1 | 126.6° | 126.4° |
| N2 | C7 | N3 | 124.0° | 125.1° |
| C7 | N3 | C8 | 122.4° | 120.0° |
| C7 | N3 | H2 | 118.8° | 120.0° |
| N3 | C8 | N4 | 179.4° | 180.0° |
| C8 | N3 | H2 | 118.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | C1 | C6 | H3 | 179.7° | 180.0° |
| C1 | C2 | C3 | H6 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | N1 | 179.7° | 180.0° |
| C6 | C1 | C2 | H5 | 179.8° | 179.9° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | N2 | 179.7° | 179.7° |
| C3 | C2 | C1 | H4 | 179.8° | 179.9° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C6 | C5 | C4 | N1 | 179.4° | 180.0° |
| C6 | C5 | C4 | N2 | 179.6° | 179.8° |
| C6 | C5 | N1 | C7 | 179.3° | 180.0° |
| C6 | C5 | N1 | H1 | 0.7° | 0.3° |
| C5 | C6 | C1 | H4 | 179.6° | 180.0° |
| C3 | C4 | C5 | N2 | 180.0° | 179.7° |
| C3 | C4 | C5 | N1 | 179.8° | 180.0° |
| C3 | C4 | N2 | C7 | 179.7° | 179.9° |
| C4 | C3 | C2 | H5 | 179.8° | 180.0° |
| C4 | C5 | N1 | C7 | 0.1° | 0.0° |
| C5 | C4 | N2 | C7 | 0.3° | 0.4° |
| C4 | C5 | N1 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | H3 | 179.5° | 180.0° |
| C5 | C4 | C3 | H6 | 179.7° | 180.0° |
| N1 | C5 | C4 | N2 | 0.2° | 0.3° |
| C5 | N1 | C7 | H1 | 180.0° | 179.7° |
| C5 | N1 | C7 | N2 | 0.3° | 0.3° |
| C5 | N1 | C7 | N3 | 179.9° | 179.8° |
| N1 | C5 | C6 | H3 | 0.3° | 0.0° |
| C4 | N2 | C7 | N1 | 0.4° | 0.5° |
| C4 | N2 | C7 | N3 | 179.8° | 179.7° |
| N2 | C4 | C3 | H6 | 0.3° | 0.3° |
| N1 | C7 | N2 | N3 | 179.8° | 179.9° |
| N1 | C7 | N3 | C8 | 172.0° | 0.1° |
| N1 | C7 | N3 | H2 | 8.0° | 180.0° |
| N2 | C7 | N3 | C8 | 8.2° | 179.9° |
| N2 | C7 | N1 | H1 | 179.7° | 180.0° |
| N2 | C7 | N3 | H2 | 171.8° | 0.1° |
| C7 | N3 | C8 | H2 | 180.0° | 179.9° |
| C7 | N3 | C8 | N4 | 170.1° | 151.2° |
| N3 | C7 | N1 | H1 | 0.1° | 0.2° |
| N4 | C8 | N3 | H2 | 9.9° | 28.8° |
| H3 | C6 | C1 | H4 | 0.4° | 0.0° |
| H4 | C1 | C2 | H5 | 0.2° | 0.1° |
| H5 | C2 | C3 | H6 | 0.2° | 0.1° |
