4NI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | O11 | doub | 1.21Å | 1.21Å | |
| C1 | O12 | sing | 1.34Å | 1.20Å | |
| C2 | C3 | sing | 1.53Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | N5 | sing | 1.46Å | 1.44Å | |
| N5 | O51 | doub | 1.22Å | 1.35Å | |
| N5 | O52 | sing | 1.22Å | 1.33Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O11 | 123.5° | 120.0° |
| C2 | C1 | O12 | 120.3° | 120.0° |
| C1 | C2 | C3 | 124.8° | 109.5° |
| C1 | C2 | H21 | 104.7° | 109.5° |
| C1 | C2 | H22 | 101.1° | 109.5° |
| O11 | C1 | O12 | 116.2° | 120.0° |
| C1 | O12 | HO12 | 109.5° | 117.0° |
| C2 | C3 | C4 | 117.1° | 109.5° |
| C3 | C2 | H21 | 104.6° | 109.5° |
| C3 | C2 | H22 | 101.1° | 109.4° |
| C2 | C3 | H31 | 107.0° | 109.5° |
| C2 | C3 | H32 | 105.2° | 109.4° |
| C3 | C4 | N5 | 114.0° | 109.5° |
| C4 | C3 | H31 | 107.0° | 109.5° |
| C4 | C3 | H32 | 105.3° | 109.5° |
| C3 | C4 | H41 | 108.0° | 109.5° |
| C3 | C4 | H42 | 107.0° | 109.5° |
| C4 | N5 | O51 | 120.9° | 120.0° |
| C4 | N5 | O52 | 120.5° | 120.0° |
| N5 | C4 | H41 | 108.0° | 109.4° |
| N5 | C4 | H42 | 107.0° | 109.4° |
| O51 | N5 | O52 | 118.6° | 120.0° |
| H21 | C2 | H22 | 122.5° | 109.5° |
| H31 | C3 | H32 | 115.6° | 109.4° |
| H41 | C4 | H42 | 113.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O11 | O12 | 179.1° | 179.7° |
| C1 | C2 | C3 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H22 | 111.9° | 120.0° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | H21 | H22 | 113.7° | 120.1° |
| C1 | C2 | C3 | H31 | 60.2° | 60.0° |
| C1 | C2 | C3 | H32 | 63.3° | 60.0° |
| C2 | C1 | O12 | HO12 | 179.1° | 180.0° |
| O11 | C1 | C2 | C3 | 136.4° | 0.0° |
| O11 | C1 | C2 | H21 | 103.6° | 120.0° |
| O11 | C1 | C2 | H22 | 24.5° | 120.0° |
| O11 | C1 | O12 | HO12 | 0.0° | 0.3° |
| O12 | C1 | C2 | C3 | 44.5° | 179.7° |
| O12 | C1 | C2 | H21 | 75.5° | 60.3° |
| O12 | C1 | C2 | H22 | 156.5° | 59.7° |
| C2 | C3 | C4 | H31 | 120.0° | 120.0° |
| C2 | C3 | C4 | H32 | 116.5° | 120.0° |
| C2 | C3 | C4 | N5 | 179.9° | 180.0° |
| C3 | C2 | H21 | H22 | 113.7° | 120.0° |
| C2 | C3 | H31 | H32 | 116.8° | 119.9° |
| C2 | C3 | C4 | H41 | 60.1° | 60.0° |
| C2 | C3 | C4 | H42 | 61.9° | 60.0° |
| C3 | C4 | N5 | H41 | 120.0° | 120.0° |
| C3 | C4 | N5 | H42 | 118.0° | 120.0° |
| C3 | C4 | N5 | O51 | 32.5° | 45.0° |
| C3 | C4 | N5 | O52 | 148.8° | 135.0° |
| C4 | C3 | C2 | H21 | 59.8° | 60.0° |
| C4 | C3 | C2 | H22 | 68.2° | 60.0° |
| C4 | C3 | H31 | H32 | 116.9° | 120.0° |
| C3 | C4 | H41 | H42 | 118.1° | 120.0° |
| C4 | N5 | O51 | O52 | 178.6° | 180.0° |
| N5 | C4 | C3 | H31 | 59.9° | 60.0° |
| N5 | C4 | C3 | H32 | 63.6° | 60.0° |
| N5 | C4 | H41 | H42 | 118.2° | 120.0° |
| O51 | N5 | C4 | H41 | 152.5° | 75.0° |
| O51 | N5 | C4 | H42 | 85.5° | 165.0° |
| O52 | N5 | C4 | H41 | 28.9° | 105.0° |
| O52 | N5 | C4 | H42 | 93.2° | 15.0° |
| H21 | C2 | C3 | H31 | 179.8° | 180.0° |
| H21 | C2 | C3 | H32 | 56.7° | 60.0° |
| H22 | C2 | C3 | H31 | 51.8° | 60.0° |
| H22 | C2 | C3 | H32 | 175.3° | 180.0° |
| H31 | C3 | C4 | H41 | 179.9° | 180.0° |
| H31 | C3 | C4 | H42 | 58.1° | 60.0° |
| H32 | C3 | C4 | H41 | 56.4° | 60.0° |
| H32 | C3 | C4 | H42 | 178.4° | 180.0° |
