NIO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| N | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.48Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O1 | doub | 1.21Å | 1.27Å | |
| C6 | O2 | sing | 1.35Å | 1.28Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | C5 | 121.1° | 121.9° |
| N | C1 | C2 | 120.0° | 120.5° |
| N | C1 | H1 | 116.9° | 119.7° |
| N | C5 | C4 | 122.0° | 121.1° |
| N | C5 | H5 | 116.4° | 119.5° |
| C2 | C1 | H1 | 123.1° | 119.8° |
| C1 | C2 | C3 | 119.8° | 118.9° |
| C1 | C2 | C6 | 120.4° | 120.6° |
| C3 | C2 | C6 | 119.8° | 120.5° |
| C2 | C3 | C4 | 117.5° | 118.2° |
| C2 | C3 | H3 | 122.6° | 120.9° |
| C2 | C6 | O1 | 118.9° | 120.0° |
| C2 | C6 | O2 | 120.8° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.9° |
| C3 | C4 | C5 | 119.5° | 119.3° |
| C3 | C4 | H4 | 119.5° | 120.4° |
| C5 | C4 | H4 | 121.0° | 120.3° |
| C4 | C5 | H5 | 121.5° | 119.5° |
| O1 | C6 | O2 | 120.2° | 120.0° |
| C6 | O2 | HO2 | 120.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C2 | H1 | 180.0° | 179.5° |
| N | C1 | C2 | C3 | 2.9° | 0.4° |
| N | C1 | C2 | C6 | 179.0° | 179.7° |
| C1 | N | C5 | C4 | 1.7° | 0.3° |
| C1 | N | C5 | H5 | 178.2° | 179.7° |
| C5 | N | C1 | C2 | 3.5° | 0.5° |
| C5 | N | C1 | H1 | 176.4° | 180.0° |
| N | C5 | C4 | C3 | 0.8° | 0.1° |
| N | C5 | C4 | H5 | 180.0° | 179.9° |
| N | C5 | C4 | H4 | 179.2° | 179.9° |
| C1 | C2 | C3 | C6 | 178.1° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.2° |
| C1 | C2 | C3 | H3 | 179.5° | 179.8° |
| C1 | C2 | C6 | O1 | 179.3° | 179.8° |
| C1 | C2 | C6 | O2 | 0.1° | 0.2° |
| H1 | C1 | C2 | C3 | 177.1° | 179.9° |
| H1 | C1 | C2 | C6 | 1.0° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C2 | C3 | C4 | H4 | 178.6° | 180.0° |
| C3 | C2 | C6 | O1 | 1.2° | 0.0° |
| C3 | C2 | C6 | O2 | 178.2° | 180.0° |
| C6 | C2 | C3 | C4 | 178.6° | 180.0° |
| C6 | C2 | C3 | H3 | 1.4° | 0.0° |
| C2 | C6 | O1 | O2 | 179.4° | 180.0° |
| C2 | C6 | O2 | HO2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| H3 | C3 | C4 | C5 | 178.7° | 180.0° |
| H3 | C3 | C4 | H4 | 1.3° | 0.0° |
| H4 | C4 | C5 | H5 | 0.8° | 0.0° |
| O1 | C6 | O2 | HO2 | 0.5° | 0.0° |
