280
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C3 | sing | 1.34Å | 1.31Å | Aromatic |
| N2 | C6 | sing | 1.38Å | 1.31Å | Aromatic |
| C3 | N4 | doub | 1.31Å | 1.26Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.31Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.28Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.46Å | |
| C7 | O8 | doub | 1.21Å | 1.20Å | |
| 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 | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 121.6° | 126.4° |
| C1 | N2 | C6 | 130.6° | 126.4° |
| N2 | C1 | H11 | 109.5° | 109.5° |
| N2 | C1 | H12 | 109.5° | 109.4° |
| N2 | C1 | H13 | 109.5° | 109.5° |
| C3 | N2 | C6 | 107.8° | 107.1° |
| N2 | C3 | N4 | 108.2° | 109.5° |
| N2 | C3 | H3 | 125.9° | 125.3° |
| N2 | C6 | C5 | 107.3° | 106.0° |
| N2 | C6 | C7 | 121.0° | 127.0° |
| C3 | N4 | C5 | 108.5° | 109.8° |
| N4 | C3 | H3 | 125.9° | 125.2° |
| N4 | C5 | C6 | 108.2° | 107.5° |
| N4 | C5 | H5 | 125.9° | 126.2° |
| C5 | C6 | C7 | 131.7° | 127.0° |
| C6 | C5 | H5 | 125.9° | 126.2° |
| C6 | C7 | O8 | 109.1° | 120.0° |
| C6 | C7 | H7 | 125.5° | 120.0° |
| O8 | C7 | H7 | 125.5° | 120.0° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | C6 | 179.4° | 179.7° |
| C1 | N2 | C3 | N4 | 178.3° | 180.0° |
| C1 | N2 | C6 | C5 | 177.0° | 179.9° |
| C1 | N2 | C6 | C7 | 5.1° | 0.0° |
| N2 | C1 | H11 | H12 | 120.0° | 120.0° |
| N2 | C1 | H11 | H13 | 120.0° | 120.0° |
| N2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | N2 | C3 | H3 | 1.7° | 0.1° |
| N2 | C3 | N4 | H3 | 180.0° | 179.9° |
| N2 | C3 | N4 | C5 | 0.5° | 0.1° |
| C3 | N2 | C6 | C5 | 2.4° | 0.4° |
| C3 | N2 | C6 | C7 | 175.5° | 179.7° |
| C3 | N2 | C1 | H11 | 161.5° | 90.1° |
| C3 | N2 | C1 | H12 | 78.5° | 149.9° |
| C3 | N2 | C1 | H13 | 41.5° | 29.9° |
| C6 | N2 | C3 | N4 | 1.2° | 0.3° |
| N2 | C6 | C5 | N4 | 2.6° | 0.3° |
| N2 | C6 | C5 | C7 | 177.6° | 179.9° |
| N2 | C6 | C7 | O8 | 47.4° | 180.0° |
| C6 | N2 | C1 | H11 | 19.3° | 90.3° |
| C6 | N2 | C1 | H12 | 100.8° | 29.7° |
| C6 | N2 | C1 | H13 | 139.2° | 149.7° |
| C6 | N2 | C3 | H3 | 178.8° | 179.8° |
| N2 | C6 | C5 | H5 | 177.4° | 179.8° |
| N2 | C6 | C7 | H7 | 132.6° | 0.1° |
| C3 | N4 | C5 | C6 | 2.0° | 0.2° |
| C3 | N4 | C5 | H5 | 178.0° | 180.0° |
| N4 | C5 | C6 | H5 | 180.0° | 179.8° |
| N4 | C5 | C6 | C7 | 174.9° | 179.7° |
| C5 | N4 | C3 | H3 | 179.5° | 180.0° |
| C5 | C6 | C7 | O8 | 129.8° | 0.1° |
| C5 | C6 | C7 | H7 | 50.2° | 179.9° |
| C6 | C7 | O8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 5.1° | 0.1° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
