5NI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.37Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | H71 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.41Å | 1.45Å | Aromatic |
| C8 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C3 | sing | 1.46Å | 1.46Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.40Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C5 | N10 | sing | 1.48Å | 1.47Å | |
| N1 | N2 | sing | 1.40Å | 1.34Å | Aromatic |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N2 | C3 | doub | 1.30Å | 1.34Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| N10 | O11 | sing | 1.22Å | 1.22Å | |
| N10 | O12 | doub | 1.22Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 119.2° | 120.8° |
| C7 | C6 | H61 | 120.4° | 119.5° |
| C6 | C7 | C8 | 119.6° | 119.8° |
| C6 | C7 | H71 | 121.5° | 120.1° |
| C5 | C6 | H61 | 120.4° | 119.6° |
| C6 | C5 | C4 | 122.0° | 120.6° |
| C6 | C5 | N10 | 118.3° | 119.7° |
| C8 | C7 | H71 | 118.9° | 120.1° |
| C7 | C8 | C9 | 121.0° | 119.4° |
| C7 | C8 | N1 | 135.5° | 133.8° |
| C9 | C8 | N1 | 103.4° | 106.8° |
| C8 | C9 | C4 | 119.5° | 119.7° |
| C8 | C9 | C3 | 107.8° | 106.3° |
| C8 | N1 | N2 | 112.0° | 109.0° |
| C8 | N1 | HN11 | 125.1° | 125.5° |
| C4 | C9 | C3 | 132.7° | 134.0° |
| C9 | C4 | C5 | 118.7° | 119.7° |
| C9 | C4 | H41 | 119.9° | 120.2° |
| C9 | C3 | N2 | 105.0° | 107.7° |
| C9 | C3 | H31 | 130.8° | 126.1° |
| C5 | C4 | H41 | 121.4° | 120.2° |
| C4 | C5 | N10 | 119.7° | 119.7° |
| C5 | N10 | O11 | 117.2° | 120.0° |
| C5 | N10 | O12 | 116.8° | 120.0° |
| N2 | N1 | HN11 | 122.9° | 125.4° |
| N1 | N2 | C3 | 111.8° | 110.1° |
| N2 | C3 | H31 | 124.2° | 126.2° |
| O11 | N10 | O12 | 126.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H61 | 180.0° | 180.0° |
| C6 | C7 | C8 | H71 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | N1 | 179.7° | 179.9° |
| C7 | C6 | C5 | C4 | 0.0° | 0.3° |
| C7 | C6 | C5 | N10 | 179.3° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | H71 | 179.8° | 179.9° |
| C6 | C5 | C4 | C9 | 0.3° | 0.5° |
| C6 | C5 | C4 | N10 | 179.2° | 179.7° |
| C6 | C5 | C4 | H41 | 179.7° | 179.6° |
| C6 | C5 | N10 | O11 | 139.6° | 0.1° |
| C6 | C5 | N10 | O12 | 40.4° | 179.7° |
| H61 | C6 | C7 | C8 | 179.7° | 180.0° |
| H61 | C6 | C7 | H71 | 0.3° | 0.1° |
| H61 | C6 | C5 | C4 | 180.0° | 179.7° |
| H61 | C6 | C5 | N10 | 0.7° | 0.0° |
| C7 | C8 | C9 | N1 | 179.9° | 180.0° |
| C7 | C8 | C9 | C4 | 0.1° | 0.2° |
| C7 | C8 | C9 | C3 | 179.8° | 180.0° |
| C7 | C8 | N1 | N2 | 179.9° | 180.0° |
| C7 | C8 | N1 | HN11 | 0.1° | 0.0° |
| H71 | C7 | C8 | C9 | 179.8° | 180.0° |
| H71 | C7 | C8 | N1 | 0.3° | 0.0° |
| C8 | C9 | C4 | C3 | 180.0° | 179.8° |
| C8 | C9 | C4 | C5 | 0.4° | 0.5° |
| C8 | C9 | C4 | H41 | 179.6° | 179.7° |
| C9 | C8 | N1 | N2 | 0.0° | 0.0° |
| C9 | C8 | N1 | HN11 | 180.0° | 180.0° |
| C8 | C9 | C3 | N2 | 0.1° | 0.0° |
| C8 | C9 | C3 | H31 | 179.9° | 180.0° |
| N1 | C8 | C9 | C4 | 179.9° | 179.8° |
| N1 | C8 | C9 | C3 | 0.1° | 0.0° |
| C8 | N1 | N2 | HN11 | 180.0° | 180.0° |
| C8 | N1 | N2 | C3 | 0.1° | 0.0° |
| C9 | C4 | C5 | H41 | 180.0° | 179.8° |
| C9 | C4 | C5 | N10 | 178.9° | 179.8° |
| C4 | C9 | C3 | N2 | 179.9° | 179.8° |
| C4 | C9 | C3 | H31 | 0.1° | 0.2° |
| C3 | C9 | C4 | C5 | 179.6° | 179.7° |
| C3 | C9 | C4 | H41 | 0.4° | 0.1° |
| C9 | C3 | N2 | N1 | 0.1° | 0.0° |
| C9 | C3 | N2 | H31 | 180.0° | 180.0° |
| C4 | C5 | N10 | O11 | 41.1° | 179.8° |
| C4 | C5 | N10 | O12 | 138.8° | 0.6° |
| H41 | C4 | C5 | N10 | 1.1° | 0.0° |
| C5 | N10 | O11 | O12 | 179.9° | 179.6° |
| N1 | N2 | C3 | H31 | 179.9° | 180.0° |
| HN11 | N1 | N2 | C3 | 179.9° | 180.0° |
