N2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.36Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | C4A | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C8A | doub | 1.41Å | 1.40Å | Aromatic |
| C4A | C8A | sing | 1.42Å | 1.42Å | Aromatic |
| C4A | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C8A | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | N1B | sing | 1.37Å | 1.39Å | |
| N1B | C1B | doub | 1.29Å | 1.25Å | |
| C1B | H1 | sing | 1.08Å | 1.08Å | |
| C1B | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.0° | 121.0° |
| C6 | C7 | C8 | 121.6° | 120.9° |
| C7 | C6 | H7 | 120.0° | 119.5° |
| C6 | C7 | H8 | 119.2° | 119.5° |
| C6 | C5 | C4A | 118.6° | 119.8° |
| C6 | C5 | H6 | 120.7° | 120.1° |
| C5 | C6 | H7 | 120.0° | 119.5° |
| C7 | C8 | C8A | 119.0° | 119.7° |
| C8 | C7 | H8 | 119.2° | 119.6° |
| C7 | C8 | H9 | 120.5° | 120.1° |
| C5 | C4A | C8A | 121.3° | 119.2° |
| C5 | C4A | C4 | 118.3° | 121.1° |
| C4A | C5 | H6 | 120.7° | 120.1° |
| C8 | C8A | C4A | 119.5° | 119.4° |
| C8 | C8A | C1 | 119.7° | 121.1° |
| C8A | C8 | H9 | 120.5° | 120.2° |
| C8A | C4A | C4 | 120.5° | 119.7° |
| C4A | C8A | C1 | 120.9° | 119.5° |
| C4A | C4 | C3 | 119.0° | 120.0° |
| C4A | C4 | H4 | 120.5° | 120.0° |
| C8A | C1 | C2 | 117.7° | 119.5° |
| C8A | C1 | H5 | 121.1° | 120.3° |
| C4 | C3 | C2 | 120.5° | 120.8° |
| C4 | C3 | H3 | 119.7° | 119.6° |
| C3 | C4 | H4 | 120.5° | 119.9° |
| C1 | C2 | C3 | 121.4° | 120.6° |
| C1 | C2 | N1B | 124.6° | 119.7° |
| C2 | C1 | H5 | 121.2° | 120.2° |
| C3 | C2 | N1B | 114.0° | 119.7° |
| C2 | C3 | H3 | 119.7° | 119.6° |
| C2 | N1B | C1B | 130.4° | 119.9° |
| N1B | C1B | H1 | 120.0° | 120.0° |
| N1B | C1B | H2 | 120.0° | 120.0° |
| H1 | C1B | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H7 | 180.0° | 179.7° |
| C6 | C7 | C8 | H8 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4A | 0.5° | 0.0° |
| C6 | C7 | C8 | C8A | 0.0° | 0.6° |
| C7 | C6 | C5 | H6 | 179.5° | 180.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.3° |
| C6 | C5 | C4A | H6 | 180.0° | 180.0° |
| C6 | C5 | C4A | C8A | 1.0° | 0.0° |
| C6 | C5 | C4A | C4 | 179.7° | 179.7° |
| C5 | C6 | C7 | H8 | 179.9° | 180.0° |
| C7 | C8 | C8A | H9 | 180.0° | 179.5° |
| C7 | C8 | C8A | C4A | 0.5° | 0.5° |
| C7 | C8 | C8A | C1 | 179.5° | 179.7° |
| C8 | C7 | C6 | H7 | 179.9° | 180.0° |
| C5 | C4A | C8A | C8 | 1.0° | 0.3° |
| C5 | C4A | C8A | C4 | 179.3° | 179.7° |
| C5 | C4A | C8A | C1 | 179.0° | 179.9° |
| C5 | C4A | C4 | C3 | 179.7° | 179.8° |
| C5 | C4A | C4 | H4 | 0.3° | 0.3° |
| C4A | C5 | C6 | H7 | 179.5° | 179.7° |
| C8 | C8A | C4A | C1 | 179.9° | 179.8° |
| C8 | C8A | C4A | C4 | 179.8° | 180.0° |
| C8 | C8A | C1 | C2 | 178.5° | 179.8° |
| C8 | C8A | C1 | H5 | 1.5° | 0.2° |
| C8A | C8 | C7 | H8 | 180.0° | 179.8° |
| C8A | C4A | C4 | C3 | 0.4° | 0.0° |
| C4A | C8A | C1 | C2 | 1.6° | 0.4° |
| C8A | C4A | C4 | H4 | 179.6° | 180.0° |
| C4A | C8A | C1 | H5 | 178.4° | 180.0° |
| C8A | C4A | C5 | H6 | 179.0° | 180.0° |
| C4A | C8A | C8 | H9 | 179.5° | 180.0° |
| C4 | C4A | C8A | C1 | 0.3° | 0.2° |
| C4A | C4 | C3 | H4 | 180.0° | 180.0° |
| C4A | C4 | C3 | C2 | 0.3° | 0.1° |
| C4A | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C4A | C5 | H6 | 0.3° | 0.3° |
| C8A | C1 | C2 | H5 | 180.0° | 179.6° |
| C8A | C1 | C2 | C3 | 2.3° | 0.4° |
| C8A | C1 | C2 | N1B | 179.8° | 179.8° |
| C1 | C8A | C8 | H9 | 0.5° | 0.2° |
| C4 | C3 | C2 | C1 | 1.6° | 0.3° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | N1B | 179.8° | 180.0° |
| C1 | C2 | C3 | N1B | 178.1° | 179.8° |
| C1 | C2 | N1B | C1B | 57.3° | 134.8° |
| C1 | C2 | C3 | H3 | 178.4° | 179.8° |
| C3 | C2 | N1B | C1B | 124.6° | 45.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | C1 | H5 | 177.7° | 180.0° |
| C2 | N1B | C1B | H1 | 0.0° | 0.0° |
| C2 | N1B | C1B | H2 | 180.0° | 179.7° |
| N1B | C2 | C3 | H3 | 0.2° | 0.0° |
| N1B | C2 | C1 | H5 | 0.2° | 0.2° |
| N1B | C1B | H1 | H2 | 180.0° | 179.7° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| H6 | C5 | C6 | H7 | 0.5° | 0.3° |
| H7 | C6 | C7 | H8 | 0.1° | 0.3° |
| H8 | C7 | C8 | H9 | 0.0° | 0.3° |
