UN3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | sing | 1.52Å | 1.48Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| S1 | O1 | doub | 1.42Å | 1.48Å | |
| S1 | O2 | doub | 1.42Å | 1.47Å | |
| S1 | N3 | sing | 1.66Å | 1.51Å | |
| N3 | C5 | sing | 1.39Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C5 | N2 | sing | 1.36Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.46Å | 1.49Å | |
| N2 | N1 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C4 | H43 | sing | 1.09Å | 1.12Å | |
| N1 | C3 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | C3 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | sing | 1.48Å | 1.48Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | O3 | HO3 | 110.2° | 106.8° |
| O3 | S1 | O1 | 110.1° | 105.8° |
| O3 | S1 | O2 | 122.9° | 105.8° |
| O3 | S1 | N3 | 125.2° | 107.4° |
| O1 | S1 | O2 | 106.3° | 125.3° |
| O1 | S1 | N3 | 84.6° | 105.8° |
| O2 | S1 | N3 | 100.2° | 105.8° |
| S1 | N3 | C5 | 145.6° | 120.0° |
| S1 | N3 | HN3 | 100.1° | 120.0° |
| C5 | N3 | HN3 | 100.1° | 120.0° |
| N3 | C5 | N2 | 109.9° | 126.2° |
| N3 | C5 | C6 | 134.3° | 126.2° |
| N2 | C5 | C6 | 115.8° | 107.7° |
| C5 | N2 | C4 | 134.1° | 126.0° |
| C5 | N2 | N1 | 102.9° | 108.0° |
| C5 | C6 | C3 | 101.8° | 107.8° |
| C5 | C6 | H6 | 129.4° | 126.1° |
| C4 | N2 | N1 | 123.0° | 126.0° |
| N2 | C4 | H41 | 103.8° | 109.5° |
| N2 | C4 | H42 | 134.1° | 109.4° |
| N2 | C4 | H43 | 103.7° | 109.4° |
| N2 | N1 | C3 | 109.9° | 108.4° |
| H41 | C4 | H42 | 103.7° | 109.5° |
| H41 | C4 | H43 | 104.9° | 109.5° |
| H42 | C4 | H43 | 103.8° | 109.5° |
| N1 | C3 | C6 | 109.7° | 108.1° |
| N1 | C3 | C2 | 121.7° | 126.0° |
| C3 | C6 | H6 | 128.8° | 126.1° |
| C6 | C3 | C2 | 128.6° | 125.9° |
| C3 | C2 | C7 | 129.7° | 120.2° |
| C3 | C2 | C1 | 108.6° | 120.1° |
| C7 | C2 | C1 | 121.6° | 119.7° |
| C2 | C7 | C8 | 120.2° | 119.9° |
| C2 | C7 | H7 | 119.6° | 120.0° |
| C2 | C1 | C10 | 118.7° | 119.9° |
| C2 | C1 | H1 | 120.8° | 120.1° |
| C8 | C7 | H7 | 120.2° | 120.1° |
| C7 | C8 | C9 | 117.9° | 120.2° |
| C7 | C8 | H8 | 121.3° | 119.9° |
| C9 | C8 | H8 | 120.8° | 119.9° |
| C8 | C9 | C10 | 122.1° | 120.2° |
| C8 | C9 | H9 | 118.5° | 119.9° |
| C10 | C9 | H9 | 119.4° | 119.9° |
| C9 | C10 | C1 | 119.4° | 120.1° |
| C9 | C10 | H10 | 120.8° | 120.0° |
| C1 | C10 | H10 | 119.8° | 119.9° |
| C10 | C1 | H1 | 120.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | O1 | O2 | 135.3° | 123.1° |
| O3 | S1 | O1 | N3 | 125.6° | 113.8° |
| O3 | S1 | O2 | N3 | 144.5° | 113.8° |
| O3 | S1 | N3 | C5 | 116.7° | 65.0° |
| O3 | S1 | N3 | HN3 | 8.6° | 115.0° |
| HO3 | O3 | S1 | O1 | 180.0° | 67.4° |
| HO3 | O3 | S1 | O2 | 53.5° | 67.4° |
| HO3 | O3 | S1 | N3 | 82.2° | 180.0° |
| O1 | S1 | O2 | N3 | 87.3° | 123.1° |
| O1 | S1 | N3 | C5 | 132.4° | 47.6° |
| O1 | S1 | N3 | HN3 | 102.3° | 132.3° |
| O2 | S1 | N3 | C5 | 26.7° | 177.6° |
| O2 | S1 | N3 | HN3 | 152.0° | 2.4° |
| S1 | N3 | C5 | HN3 | 125.3° | 180.0° |
| S1 | N3 | C5 | N2 | 170.1° | 179.5° |
| S1 | N3 | C5 | C6 | 8.2° | 0.0° |
| N3 | C5 | N2 | C6 | 178.7° | 179.6° |
| N3 | C5 | N2 | C4 | 1.7° | 0.1° |
| N3 | C5 | N2 | N1 | 179.6° | 180.0° |
| N3 | C5 | C6 | C3 | 179.5° | 179.9° |
| N3 | C5 | C6 | H6 | 0.6° | 0.2° |
| HN3 | N3 | C5 | N2 | 64.6° | 0.4° |
| HN3 | N3 | C5 | C6 | 117.1° | 180.0° |
| C5 | N2 | C4 | N1 | 178.5° | 179.8° |
| C5 | N2 | C4 | H41 | 54.7° | 90.2° |
| C5 | N2 | C4 | H42 | 180.0° | 29.8° |
| C5 | N2 | C4 | H43 | 54.7° | 149.7° |
| C5 | N2 | N1 | C3 | 0.2° | 0.2° |
| N2 | C5 | C6 | C3 | 1.2° | 0.4° |
| N2 | C5 | C6 | H6 | 178.8° | 179.9° |
| C6 | C5 | N2 | C4 | 179.6° | 179.8° |
| C6 | C5 | N2 | N1 | 0.9° | 0.4° |
| C5 | C6 | C3 | N1 | 1.0° | 0.3° |
| C5 | C6 | C3 | H6 | 180.0° | 179.7° |
| C5 | C6 | C3 | C2 | 178.7° | 179.8° |
| N2 | C4 | H41 | H42 | 142.8° | 120.0° |
| N2 | C4 | H41 | H43 | 108.6° | 120.0° |
| N2 | C4 | H42 | H43 | 125.3° | 119.9° |
| C4 | N2 | N1 | C3 | 179.1° | 180.0° |
| N1 | N2 | C4 | H41 | 123.7° | 90.0° |
| N1 | N2 | C4 | H42 | 1.5° | 150.0° |
| N1 | N2 | C4 | H43 | 126.8° | 30.1° |
| N2 | N1 | C3 | C6 | 0.5° | 0.1° |
| N2 | N1 | C3 | C2 | 178.5° | 180.0° |
| H41 | C4 | H42 | H43 | 109.4° | 120.1° |
| N1 | C3 | C6 | C2 | 177.8° | 179.9° |
| N1 | C3 | C6 | H6 | 179.0° | 180.0° |
| N1 | C3 | C2 | C7 | 151.1° | 140.2° |
| N1 | C3 | C2 | C1 | 32.8° | 40.0° |
| C6 | C3 | C2 | C7 | 31.4° | 39.7° |
| C6 | C3 | C2 | C1 | 144.7° | 140.1° |
| H6 | C6 | C3 | C2 | 1.3° | 0.1° |
| C3 | C2 | C7 | C1 | 175.6° | 179.7° |
| C3 | C2 | C7 | C8 | 178.4° | 179.7° |
| C3 | C2 | C7 | H7 | 1.6° | 0.3° |
| C3 | C2 | C1 | C10 | 179.1° | 180.0° |
| C3 | C2 | C1 | H1 | 0.8° | 0.0° |
| C2 | C7 | C8 | H7 | 180.0° | 179.4° |
| C2 | C7 | C8 | C9 | 1.0° | 0.6° |
| C2 | C7 | C8 | H8 | 179.0° | 179.7° |
| C7 | C2 | C1 | C10 | 2.7° | 0.3° |
| C7 | C2 | C1 | H1 | 177.3° | 179.7° |
| C1 | C2 | C7 | C8 | 2.7° | 0.6° |
| C1 | C2 | C7 | H7 | 177.3° | 180.0° |
| C2 | C1 | C10 | C9 | 0.9° | 0.0° |
| C2 | C1 | C10 | H1 | 180.0° | 180.0° |
| C2 | C1 | C10 | H10 | 179.1° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.8° | 0.3° |
| C7 | C8 | C9 | H9 | 179.2° | 179.7° |
| H7 | C7 | C8 | C9 | 179.0° | 180.0° |
| H7 | C7 | C8 | H8 | 1.0° | 0.3° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C1 | 0.8° | 0.0° |
| C8 | C9 | C10 | H10 | 179.2° | 180.0° |
| H8 | C8 | C9 | C10 | 179.2° | 180.0° |
| H8 | C8 | C9 | H9 | 0.8° | 0.0° |
| C9 | C10 | C1 | H10 | 180.0° | 180.0° |
| C9 | C10 | C1 | H1 | 179.1° | 180.0° |
| H9 | C9 | C10 | C1 | 179.2° | 180.0° |
| H9 | C9 | C10 | H10 | 0.8° | 0.0° |
| H10 | C10 | C1 | H1 | 0.9° | 0.0° |
