N1M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | C1 | sing | 2.09Å | 2.10Å | |
| N | C7 | sing | 1.35Å | 1.34Å | |
| N | C8 | sing | 1.47Å | 1.45Å | |
| O | C7 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | doub | 1.40Å | 1.49Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.50Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| N | HN | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I | C1 | C2 | 121.3° | 120.1° |
| I | C1 | C6 | 120.1° | 120.1° |
| C7 | N | C8 | 123.2° | 120.0° |
| N | C7 | O | 122.9° | 120.0° |
| N | C7 | C2 | 119.0° | 120.0° |
| C7 | N | HN | 118.4° | 120.1° |
| C8 | N | HN | 118.4° | 119.9° |
| N | C8 | H8 | 109.5° | 109.5° |
| N | C8 | H8A | 109.5° | 109.5° |
| N | C8 | H8B | 109.5° | 109.4° |
| O | C7 | C2 | 118.2° | 120.0° |
| C2 | C1 | C6 | 118.6° | 119.9° |
| C1 | C2 | C3 | 119.4° | 119.7° |
| C1 | C2 | C7 | 120.2° | 120.2° |
| C1 | C6 | C5 | 120.0° | 120.1° |
| C1 | C6 | H6 | 120.0° | 119.9° |
| C3 | C2 | C7 | 120.4° | 120.1° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C2 | C3 | H3 | 120.2° | 120.1° |
| C3 | C4 | C5 | 121.1° | 120.2° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | H4 | 119.4° | 119.9° |
| C4 | C5 | C6 | 121.3° | 120.3° |
| C5 | C4 | H4 | 119.5° | 119.9° |
| C4 | C5 | H5 | 119.4° | 119.9° |
| C6 | C5 | H5 | 119.3° | 119.9° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| H8 | C8 | H8A | 109.4° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | C1 | C2 | C6 | 179.4° | 179.7° |
| I | C1 | C2 | C3 | 179.8° | 180.0° |
| I | C1 | C2 | C7 | 0.3° | 0.1° |
| I | C1 | C6 | C5 | 179.7° | 179.8° |
| I | C1 | C6 | H6 | 0.3° | 0.0° |
| C7 | N | C8 | HN | 180.0° | 179.6° |
| N | C7 | O | C2 | 178.9° | 179.9° |
| N | C7 | C2 | C1 | 132.6° | 180.0° |
| N | C7 | C2 | C3 | 47.5° | 0.0° |
| C7 | N | C8 | H8 | 180.0° | 59.9° |
| C7 | N | C8 | H8A | 60.0° | 180.0° |
| C7 | N | C8 | H8B | 60.0° | 60.0° |
| C8 | N | C7 | O | 66.2° | 0.1° |
| C8 | N | C7 | C2 | 114.9° | 180.0° |
| N | C8 | H8 | H8A | 120.0° | 120.1° |
| N | C8 | H8 | H8B | 120.0° | 119.9° |
| N | C8 | H8A | H8B | 120.0° | 119.9° |
| O | C7 | C2 | C1 | 46.4° | 0.0° |
| O | C7 | C2 | C3 | 133.6° | 179.9° |
| O | C7 | N | HN | 113.8° | 179.7° |
| C1 | C2 | C3 | C7 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | H6 | 179.7° | 179.7° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C6 | C1 | C2 | C7 | 179.6° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C7 | C2 | C3 | C4 | 179.7° | 180.0° |
| C2 | C7 | N | HN | 65.1° | 0.3° |
| C7 | C2 | C3 | H3 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.8° |
| C6 | C5 | C4 | H4 | 179.9° | 179.8° |
| HN | N | C8 | H8 | 0.0° | 119.7° |
| HN | N | C8 | H8A | 120.0° | 0.4° |
| HN | N | C8 | H8B | 120.0° | 120.3° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
