QXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.44Å | |
| C2 | C3 | sing | 1.54Å | 1.52Å | |
| C2 | C1 | sing | 1.54Å | 1.50Å | |
| C3 | S | sing | 1.83Å | 1.71Å | |
| C | S | sing | 1.83Å | 1.70Å | |
| C | C1 | sing | 1.55Å | 1.52Å | |
| S | O | doub | 1.42Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | C3 | 109.9° | 109.4° |
| O1 | S | C | 110.6° | 109.4° |
| O1 | S | O | 117.7° | 119.8° |
| C3 | C2 | C1 | 106.6° | 108.7° |
| C2 | C3 | S | 108.7° | 105.1° |
| C3 | C2 | H3 | 110.2° | 109.6° |
| C3 | C2 | H4 | 110.2° | 109.7° |
| C2 | C3 | H5 | 109.7° | 110.4° |
| C2 | C3 | H6 | 109.6° | 110.4° |
| C2 | C1 | C | 105.7° | 106.7° |
| C2 | C1 | H1 | 110.4° | 110.0° |
| C2 | C1 | H2 | 110.4° | 110.0° |
| C1 | C2 | H3 | 110.2° | 109.6° |
| C1 | C2 | H4 | 110.2° | 109.7° |
| C3 | S | C | 96.3° | 97.0° |
| C3 | S | O | 110.6° | 109.4° |
| S | C3 | H5 | 109.7° | 110.3° |
| S | C3 | H6 | 109.7° | 110.3° |
| S | C | C1 | 105.4° | 102.5° |
| C | S | O | 109.6° | 109.5° |
| S | C | H7 | 110.5° | 110.8° |
| S | C | H8 | 110.5° | 110.8° |
| C | C1 | H1 | 110.4° | 110.0° |
| C | C1 | H2 | 110.4° | 110.1° |
| C1 | C | H7 | 110.5° | 110.7° |
| C1 | C | H8 | 110.5° | 110.9° |
| H1 | C1 | H2 | 109.5° | 110.0° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 110.3° |
| H7 | C | H8 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | C3 | C2 | 119.0° | 111.3° |
| O1 | S | C3 | C | 114.6° | 113.4° |
| O1 | S | C3 | O | 131.7° | 133.0° |
| O1 | S | C | O | 131.5° | 133.1° |
| O1 | S | C | C1 | 141.2° | 136.6° |
| O1 | S | C3 | H5 | 121.1° | 129.8° |
| O1 | S | C3 | H6 | 0.9° | 7.7° |
| O1 | S | C | H7 | 99.5° | 18.4° |
| O1 | S | C | H8 | 21.8° | 105.1° |
| C3 | C2 | C1 | H3 | 119.5° | 119.8° |
| C3 | C2 | C1 | H4 | 119.6° | 119.9° |
| C2 | C3 | S | H5 | 119.9° | 119.0° |
| C2 | C3 | S | H6 | 119.9° | 118.9° |
| C2 | C3 | S | C | 4.3° | 2.2° |
| C3 | C2 | C1 | C | 39.6° | 47.2° |
| C2 | C3 | S | O | 109.4° | 115.7° |
| C3 | C2 | C1 | H1 | 159.0° | 166.5° |
| C3 | C2 | C1 | H2 | 79.8° | 72.2° |
| C3 | C2 | H3 | H4 | 121.3° | 120.4° |
| C2 | C3 | H5 | H6 | 120.3° | 122.2° |
| C1 | C2 | C3 | S | 20.3° | 27.9° |
| C2 | C1 | C | S | 42.6° | 42.4° |
| C2 | C1 | C | H1 | 119.4° | 119.3° |
| C2 | C1 | C | H2 | 119.4° | 119.3° |
| C2 | C1 | H1 | H2 | 121.7° | 121.4° |
| C1 | C2 | H3 | H4 | 121.3° | 120.4° |
| C1 | C2 | C3 | H5 | 99.6° | 91.0° |
| C1 | C2 | C3 | H6 | 140.2° | 146.8° |
| C2 | C1 | C | H7 | 161.9° | 75.8° |
| C2 | C1 | C | H8 | 76.8° | 160.7° |
| C3 | S | C | O | 114.5° | 113.4° |
| C3 | S | C | C1 | 27.2° | 23.1° |
| S | C3 | C2 | H3 | 99.2° | 147.8° |
| S | C3 | C2 | H4 | 139.9° | 92.0° |
| S | C3 | H5 | H6 | 120.4° | 122.1° |
| C3 | S | C | H7 | 146.5° | 95.1° |
| C3 | S | C | H8 | 92.2° | 141.5° |
| S | C | C1 | H7 | 119.4° | 118.2° |
| S | C | C1 | H8 | 119.4° | 118.3° |
| S | C | C1 | H1 | 162.0° | 161.7° |
| S | C | C1 | H2 | 76.9° | 77.0° |
| C | S | C3 | H5 | 124.3° | 116.8° |
| C | S | C3 | H6 | 115.5° | 121.1° |
| S | C | H7 | H8 | 121.9° | 123.4° |
| C1 | C | S | O | 87.4° | 90.3° |
| C | C1 | H1 | H2 | 121.7° | 121.4° |
| C | C1 | C2 | H3 | 79.9° | 167.0° |
| C | C1 | C2 | H4 | 159.2° | 72.7° |
| C1 | C | H7 | H8 | 121.9° | 123.5° |
| O | S | C3 | H5 | 10.5° | 3.2° |
| O | S | C3 | H6 | 130.8° | 125.4° |
| O | S | C | H7 | 32.0° | 151.5° |
| O | S | C | H8 | 153.3° | 28.1° |
| H1 | C1 | C2 | H3 | 39.5° | 73.7° |
| H1 | C1 | C2 | H4 | 81.4° | 46.6° |
| H1 | C1 | C | H7 | 78.6° | 43.5° |
| H1 | C1 | C | H8 | 42.6° | 80.0° |
| H2 | C1 | C2 | H3 | 160.7° | 47.6° |
| H2 | C1 | C2 | H4 | 39.8° | 167.9° |
| H2 | C1 | C | H7 | 42.5° | 164.8° |
| H2 | C1 | C | H8 | 163.8° | 41.4° |
| H3 | C2 | C3 | H5 | 140.9° | 28.9° |
| H3 | C2 | C3 | H6 | 20.7° | 93.3° |
| H4 | C2 | C3 | H5 | 20.0° | 149.1° |
| H4 | C2 | C3 | H6 | 100.2° | 26.9° |
