UA5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | doub | 1.45Å | 1.48Å | |
| S1 | N1 | sing | 1.73Å | 1.61Å | |
| S1 | O1 | doub | 1.45Å | 1.47Å | |
| S1 | O2 | sing | 1.63Å | 1.49Å | |
| O2 | HO2 | sing | 0.99Å | 0.95Å | |
| N1 | C3 | sing | 1.43Å | 1.36Å | |
| N1 | HN1 | sing | 1.03Å | 1.00Å | |
| C3 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C2 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.49Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.10Å | 1.10Å | |
| C4 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | N1 | 105.3° | 108.8° |
| O3 | S1 | O1 | 110.6° | 119.9° |
| O3 | S1 | O2 | 111.5° | 107.7° |
| N1 | S1 | O1 | 109.0° | 107.8° |
| N1 | S1 | O2 | 108.1° | 104.5° |
| S1 | N1 | C3 | 120.6° | 116.6° |
| S1 | N1 | HN1 | 105.9° | 113.6° |
| O1 | S1 | O2 | 112.1° | 107.1° |
| S1 | O2 | HO2 | 109.5° | 115.3° |
| C3 | N1 | HN1 | 105.9° | 113.7° |
| N1 | C3 | C1 | 119.7° | 120.1° |
| N1 | C3 | C6 | 120.8° | 120.0° |
| C1 | C3 | C6 | 119.5° | 120.0° |
| C3 | C1 | C4 | 120.3° | 120.0° |
| C3 | C1 | H1 | 119.9° | 120.6° |
| C3 | C6 | C2 | 120.2° | 120.0° |
| C3 | C6 | H6 | 119.9° | 120.6° |
| C2 | C6 | H6 | 119.9° | 119.4° |
| C6 | C2 | C5 | 120.2° | 120.0° |
| C6 | C2 | H2 | 119.9° | 119.5° |
| C5 | C2 | H2 | 119.9° | 120.5° |
| C2 | C5 | C4 | 119.6° | 120.0° |
| C2 | C5 | C7 | 120.2° | 120.0° |
| C4 | C5 | C7 | 120.2° | 120.0° |
| C5 | C4 | C1 | 120.1° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.5° |
| C5 | C7 | C8 | 110.4° | 112.4° |
| C5 | C7 | H71 | 109.2° | 110.4° |
| C5 | C7 | H72 | 109.0° | 110.4° |
| C8 | C7 | H71 | 109.2° | 109.0° |
| C8 | C7 | H72 | 109.0° | 109.1° |
| C7 | C8 | H81 | 109.5° | 111.0° |
| C7 | C8 | H82 | 109.5° | 110.8° |
| C7 | C8 | H83 | 109.5° | 111.0° |
| H71 | C7 | H72 | 110.1° | 105.3° |
| H81 | C8 | H82 | 109.5° | 108.0° |
| H81 | C8 | H83 | 109.5° | 107.9° |
| H82 | C8 | H83 | 109.5° | 108.0° |
| C1 | C4 | H4 | 119.9° | 119.5° |
| C4 | C1 | H1 | 119.8° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | N1 | O1 | 118.7° | 131.5° |
| O3 | S1 | N1 | O2 | 119.3° | 114.8° |
| O3 | S1 | O1 | O2 | 125.1° | 122.9° |
| O3 | S1 | O2 | HO2 | 177.7° | 172.9° |
| O3 | S1 | N1 | C3 | 171.2° | 39.4° |
| O3 | S1 | N1 | HN1 | 51.2° | 174.8° |
| N1 | S1 | O1 | O2 | 119.6° | 111.9° |
| N1 | S1 | O2 | HO2 | 62.4° | 57.3° |
| S1 | N1 | C3 | HN1 | 120.0° | 135.3° |
| S1 | N1 | C3 | C1 | 89.5° | 74.7° |
| S1 | N1 | C3 | C6 | 92.0° | 105.4° |
| O1 | S1 | O2 | HO2 | 57.7° | 56.9° |
| O1 | S1 | N1 | C3 | 70.1° | 170.9° |
| O1 | S1 | N1 | HN1 | 169.9° | 53.8° |
| O2 | S1 | N1 | C3 | 51.9° | 75.4° |
| O2 | S1 | N1 | HN1 | 68.1° | 60.0° |
| N1 | C3 | C1 | C6 | 178.5° | 180.0° |
| N1 | C3 | C6 | C2 | 178.9° | 180.0° |
| N1 | C3 | C6 | H6 | 1.1° | 0.1° |
| N1 | C3 | C1 | C4 | 179.2° | 180.0° |
| N1 | C3 | C1 | H1 | 0.8° | 0.0° |
| HN1 | N1 | C3 | C1 | 150.5° | 150.0° |
| HN1 | N1 | C3 | C6 | 27.9° | 29.9° |
| C1 | C3 | C6 | C2 | 0.5° | 0.0° |
| C1 | C3 | C6 | H6 | 179.5° | 180.0° |
| C3 | C1 | C4 | C5 | 0.5° | 0.0° |
| C3 | C1 | C4 | H1 | 180.0° | 180.0° |
| C3 | C1 | C4 | H4 | 179.5° | 180.0° |
| C3 | C6 | C2 | H6 | 180.0° | 180.0° |
| C3 | C6 | C2 | C5 | 0.1° | 0.0° |
| C3 | C6 | C2 | H2 | 179.9° | 179.9° |
| C6 | C3 | C1 | C4 | 0.7° | 0.0° |
| C6 | C3 | C1 | H1 | 179.3° | 180.0° |
| C6 | C2 | C5 | H2 | 180.0° | 180.0° |
| C6 | C2 | C5 | C4 | 0.3° | 0.0° |
| C6 | C2 | C5 | C7 | 179.2° | 180.0° |
| H6 | C6 | C2 | C5 | 179.9° | 180.0° |
| H6 | C6 | C2 | H2 | 0.1° | 0.0° |
| C2 | C5 | C4 | C7 | 179.6° | 180.0° |
| C2 | C5 | C7 | C8 | 92.3° | 90.0° |
| C2 | C5 | C7 | H71 | 147.6° | 32.0° |
| C2 | C5 | C7 | H72 | 27.3° | 148.0° |
| C2 | C5 | C4 | C1 | 0.1° | 0.0° |
| C2 | C5 | C4 | H4 | 180.0° | 180.0° |
| H2 | C2 | C5 | C4 | 179.6° | 179.9° |
| H2 | C2 | C5 | C7 | 0.8° | 0.0° |
| C4 | C5 | C7 | C8 | 88.1° | 90.0° |
| C4 | C5 | C7 | H71 | 31.9° | 148.1° |
| C4 | C5 | C7 | H72 | 152.3° | 32.0° |
| C5 | C4 | C1 | H4 | 180.0° | 180.0° |
| C5 | C4 | C1 | H1 | 179.5° | 180.0° |
| C5 | C7 | C8 | H71 | 120.0° | 122.7° |
| C5 | C7 | C8 | H72 | 119.7° | 122.8° |
| C5 | C7 | H71 | H72 | 119.6° | 119.2° |
| C5 | C7 | C8 | H81 | 101.5° | 60.1° |
| C5 | C7 | C8 | H82 | 138.5° | 179.9° |
| C5 | C7 | C8 | H83 | 18.5° | 59.9° |
| C7 | C5 | C4 | C1 | 179.5° | 180.0° |
| C7 | C5 | C4 | H4 | 0.5° | 0.0° |
| C8 | C7 | H71 | H72 | 119.6° | 116.9° |
| C7 | C8 | H81 | H82 | 120.0° | 121.6° |
| C7 | C8 | H81 | H83 | 120.0° | 121.8° |
| C7 | C8 | H82 | H83 | 120.0° | 121.7° |
| H71 | C7 | C8 | H81 | 138.5° | 177.2° |
| H71 | C7 | C8 | H82 | 18.4° | 57.2° |
| H71 | C7 | C8 | H83 | 101.5° | 62.8° |
| H72 | C7 | C8 | H81 | 18.2° | 62.7° |
| H72 | C7 | C8 | H82 | 101.9° | 57.4° |
| H72 | C7 | C8 | H83 | 138.1° | 177.3° |
| H81 | C8 | H82 | H83 | 120.0° | 116.5° |
| H4 | C4 | C1 | H1 | 0.5° | 0.0° |
