278
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.46Å | 1.47Å | |
| N2 | C3 | sing | 1.36Å | 1.33Å | Aromatic |
| N2 | C6 | sing | 1.36Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | N8 | sing | 1.47Å | 1.47Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| N8 | H81 | sing | 1.01Å | 1.00Å | |
| N8 | H82 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 125.4° | 125.7° |
| C1 | N2 | C6 | 125.4° | 125.7° |
| N2 | C1 | H11 | 109.5° | 109.5° |
| N2 | C1 | H12 | 109.5° | 109.5° |
| N2 | C1 | H13 | 109.4° | 109.5° |
| C3 | N2 | C6 | 109.2° | 108.7° |
| N2 | C3 | C4 | 107.0° | 108.2° |
| N2 | C3 | H3 | 126.5° | 125.9° |
| N2 | C6 | C5 | 107.7° | 108.3° |
| N2 | C6 | C7 | 123.5° | 125.9° |
| C3 | C4 | C5 | 109.0° | 107.4° |
| C4 | C3 | H3 | 126.5° | 125.9° |
| C3 | C4 | H4 | 125.5° | 126.3° |
| C4 | C5 | C6 | 107.0° | 107.4° |
| C5 | C4 | H4 | 125.5° | 126.3° |
| C4 | C5 | H5 | 126.5° | 126.3° |
| C5 | C6 | C7 | 128.7° | 125.9° |
| C6 | C5 | H5 | 126.5° | 126.3° |
| C6 | C7 | N8 | 114.1° | 109.5° |
| C6 | C7 | H71 | 108.0° | 109.4° |
| C6 | C7 | H72 | 106.9° | 109.5° |
| N8 | C7 | H71 | 108.0° | 109.4° |
| N8 | C7 | H72 | 106.9° | 109.5° |
| C7 | N8 | H81 | 109.5° | 111.1° |
| C7 | N8 | H82 | 109.5° | 111.1° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H71 | C7 | H72 | 113.2° | 109.5° |
| H81 | N8 | H82 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | C6 | 179.9° | 179.7° |
| C1 | N2 | C3 | C4 | 179.3° | 180.0° |
| C1 | N2 | C6 | C5 | 179.8° | 179.8° |
| C1 | N2 | C6 | C7 | 1.5° | 0.0° |
| N2 | C1 | H11 | H12 | 120.0° | 120.0° |
| N2 | C1 | H11 | H13 | 120.0° | 120.0° |
| N2 | C1 | H12 | H13 | 120.0° | 120.1° |
| C1 | N2 | C3 | H3 | 0.7° | 0.1° |
| N2 | C3 | C4 | H3 | 180.0° | 179.9° |
| N2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C3 | N2 | C6 | C5 | 0.4° | 0.5° |
| C3 | N2 | C6 | C7 | 178.6° | 179.7° |
| C3 | N2 | C1 | H11 | 14.0° | 90.0° |
| C3 | N2 | C1 | H12 | 106.0° | 149.9° |
| C3 | N2 | C1 | H13 | 134.0° | 29.9° |
| N2 | C3 | C4 | H4 | 179.0° | 180.0° |
| C6 | N2 | C3 | C4 | 0.8° | 0.3° |
| N2 | C6 | C5 | C4 | 0.2° | 0.4° |
| N2 | C6 | C5 | C7 | 178.1° | 179.9° |
| N2 | C6 | C7 | N8 | 119.6° | 84.9° |
| C6 | N2 | C1 | H11 | 165.8° | 90.3° |
| C6 | N2 | C1 | H12 | 74.2° | 29.7° |
| C6 | N2 | C1 | H13 | 45.8° | 149.8° |
| C6 | N2 | C3 | H3 | 179.2° | 179.8° |
| N2 | C6 | C5 | H5 | 179.8° | 179.9° |
| N2 | C6 | C7 | H71 | 0.4° | 35.0° |
| N2 | C6 | C7 | H72 | 122.4° | 155.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H5 | 179.2° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 177.9° | 179.7° |
| C5 | C4 | C3 | H3 | 179.0° | 179.9° |
| C5 | C6 | C7 | N8 | 62.6° | 95.2° |
| C6 | C5 | C4 | H4 | 179.3° | 179.7° |
| C5 | C6 | C7 | H71 | 177.5° | 144.8° |
| C5 | C6 | C7 | H72 | 55.4° | 24.8° |
| C6 | C7 | N8 | H71 | 120.0° | 120.0° |
| C6 | C7 | N8 | H72 | 117.9° | 120.1° |
| C7 | C6 | C5 | H5 | 2.1° | 0.1° |
| C6 | C7 | H71 | H72 | 118.1° | 120.0° |
| C6 | C7 | N8 | H81 | 45.9° | 56.0° |
| C6 | C7 | N8 | H82 | 165.9° | 180.0° |
| N8 | C7 | H71 | H72 | 118.2° | 120.0° |
| C7 | N8 | H81 | H82 | 120.0° | 124.0° |
| H11 | C1 | H12 | H13 | 120.0° | 119.9° |
| H3 | C3 | C4 | H4 | 1.0° | 0.1° |
| H4 | C4 | C5 | H5 | 0.7° | 0.1° |
| H71 | C7 | N8 | H81 | 74.1° | 64.0° |
| H71 | C7 | N8 | H82 | 45.9° | 60.0° |
| H72 | C7 | N8 | H81 | 163.8° | 176.1° |
| H72 | C7 | N8 | H82 | 76.2° | 60.0° |
