NIS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | N3 | sing | 1.47Å | 1.47Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| N3 | O6 | doub | 1.22Å | 1.46Å | |
| N3 | O5 | sing | 1.22Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | C4 | 110.5° | 109.4° |
| C1 | C2 | N3 | 109.9° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| C4 | C2 | N3 | 109.3° | 109.5° |
| C4 | C2 | H2 | 109.0° | 109.5° |
| C2 | C4 | H41 | 109.5° | 109.5° |
| C2 | C4 | H42 | 109.5° | 109.4° |
| C2 | C4 | H43 | 109.5° | 109.5° |
| N3 | C2 | H2 | 109.7° | 109.5° |
| C2 | N3 | O6 | 110.4° | 120.0° |
| C2 | N3 | O5 | 109.6° | 119.9° |
| H41 | C4 | H42 | 109.5° | 109.5° |
| H41 | C4 | H43 | 109.5° | 109.5° |
| H42 | C4 | H43 | 109.4° | 109.5° |
| O6 | N3 | O5 | 109.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C4 | N3 | 121.0° | 120.0° |
| C1 | C2 | C4 | H2 | 119.1° | 120.0° |
| C1 | C2 | N3 | H2 | 119.1° | 120.0° |
| C1 | C2 | C4 | H41 | 64.1° | 60.0° |
| C1 | C2 | C4 | H42 | 175.9° | 180.0° |
| C1 | C2 | C4 | H43 | 56.0° | 60.0° |
| C1 | C2 | N3 | O6 | 56.6° | 60.0° |
| C1 | C2 | N3 | O5 | 176.7° | 120.0° |
| H11 | C1 | H12 | H13 | 119.9° | 120.0° |
| H11 | C1 | C2 | C4 | 53.1° | 60.0° |
| H11 | C1 | C2 | N3 | 173.8° | 60.0° |
| H11 | C1 | C2 | H2 | 66.3° | 180.0° |
| H12 | C1 | C2 | C4 | 173.1° | 60.0° |
| H12 | C1 | C2 | N3 | 66.2° | 180.0° |
| H12 | C1 | C2 | H2 | 53.7° | 60.0° |
| H13 | C1 | C2 | C4 | 66.9° | 179.9° |
| H13 | C1 | C2 | N3 | 53.8° | 60.0° |
| H13 | C1 | C2 | H2 | 173.7° | 60.0° |
| C4 | C2 | N3 | H2 | 119.5° | 120.0° |
| C2 | C4 | H41 | H42 | 120.0° | 120.0° |
| C2 | C4 | H41 | H43 | 120.1° | 120.0° |
| C2 | C4 | H42 | H43 | 120.0° | 120.0° |
| C4 | C2 | N3 | O6 | 177.9° | 60.0° |
| C4 | C2 | N3 | O5 | 61.9° | 120.0° |
| N3 | C2 | C4 | H41 | 56.9° | 60.0° |
| N3 | C2 | C4 | H42 | 63.1° | 60.0° |
| N3 | C2 | C4 | H43 | 176.9° | 180.0° |
| C2 | N3 | O6 | O5 | 120.5° | 180.0° |
| H2 | C2 | C4 | H41 | 176.8° | NaN° |
| H2 | C2 | C4 | H42 | 56.8° | 60.0° |
| H2 | C2 | C4 | H43 | 63.2° | 60.0° |
| H2 | C2 | N3 | O6 | 62.6° | 180.0° |
| H2 | C2 | N3 | O5 | 57.6° | 0.0° |
| H41 | C4 | H42 | H43 | 120.0° | 120.0° |
