QTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.44Å | |
| O2 | C1 | sing | 1.43Å | 1.43Å | |
| S | C3 | sing | 1.84Å | 1.79Å | |
| S | C | sing | 1.84Å | 1.79Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| C3 | C2 | sing | 1.54Å | 1.51Å | |
| C | C1 | sing | 1.54Å | 1.52Å | |
| C1 | C2 | sing | 1.52Å | 1.52Å | |
| C2 | O3 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| 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) |
| O | S | C3 | 110.5° | 109.8° |
| O | S | C | 110.3° | 109.8° |
| O | S | O1 | 117.4° | 120.3° |
| O2 | C1 | C | 110.3° | 108.8° |
| O2 | C1 | C2 | 112.8° | 109.0° |
| O2 | C1 | H1 | 110.2° | 108.8° |
| C1 | O2 | H5 | 109.5° | 114.0° |
| C3 | S | C | 96.1° | 94.2° |
| C3 | S | O1 | 110.2° | 109.8° |
| S | C3 | C2 | 104.0° | 102.9° |
| S | C3 | H3 | 110.8° | 110.8° |
| S | C3 | H4 | 110.8° | 110.9° |
| C | S | O1 | 110.3° | 109.9° |
| S | C | C1 | 105.3° | 102.9° |
| S | C | H7 | 110.5° | 110.7° |
| S | C | H8 | 110.5° | 110.9° |
| C3 | C2 | C1 | 105.6° | 112.3° |
| C3 | C2 | O3 | 108.6° | 108.9° |
| C3 | C2 | H2 | 111.3° | 108.8° |
| C2 | C3 | H3 | 110.8° | 110.8° |
| C2 | C3 | H4 | 110.8° | 110.7° |
| C | C1 | C2 | 105.6° | 112.3° |
| C | C1 | H1 | 108.8° | 108.9° |
| C1 | C | H7 | 110.5° | 110.8° |
| C1 | C | H8 | 110.5° | 110.7° |
| C1 | C2 | O3 | 107.2° | 109.0° |
| C2 | C1 | H1 | 108.9° | 108.9° |
| C1 | C2 | H2 | 111.2° | 108.9° |
| O3 | C2 | H2 | 112.7° | 108.9° |
| C2 | O3 | H6 | 109.5° | 114.0° |
| H3 | C3 | H4 | 109.5° | 110.6° |
| H7 | C | H8 | 109.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | C3 | C | 114.4° | 112.8° |
| O | S | C3 | O1 | 131.4° | 134.3° |
| O | S | C | O1 | 131.3° | 134.4° |
| O | S | C3 | C2 | 132.9° | 77.7° |
| O | S | C | C1 | 104.4° | 77.6° |
| O | S | C3 | H3 | 107.9° | 40.7° |
| O | S | C3 | H4 | 13.8° | 163.9° |
| O | S | C | H7 | 14.9° | 163.9° |
| O | S | C | H8 | 136.2° | 40.8° |
| O2 | C1 | C | S | 86.0° | 95.6° |
| O2 | C1 | C2 | C3 | 68.9° | 120.6° |
| O2 | C1 | C | C2 | 122.1° | 120.7° |
| O2 | C1 | C | H1 | 121.1° | 118.5° |
| O2 | C1 | C2 | H1 | 122.7° | 118.6° |
| O2 | C1 | C2 | O3 | 175.5° | 118.6° |
| O2 | C1 | C2 | H2 | 51.9° | 0.0° |
| O2 | C1 | C | H7 | 33.3° | 146.0° |
| O2 | C1 | C | H8 | 154.6° | 22.9° |
| C3 | S | C | O1 | 114.2° | 112.8° |
| S | C3 | C2 | H3 | 119.1° | 118.4° |
| S | C3 | C2 | H4 | 119.1° | 118.5° |
| C3 | S | C | C1 | 10.1° | 35.1° |
| S | C3 | C2 | C1 | 42.3° | 25.0° |
| S | C3 | C2 | O3 | 72.4° | 145.8° |
| S | C3 | C2 | H2 | 163.0° | 95.6° |
| S | C3 | H3 | H4 | 122.5° | 123.4° |
| C3 | S | C | H7 | 129.5° | 83.3° |
| C3 | S | C | H8 | 109.2° | 153.6° |
| C | S | C3 | C2 | 18.5° | 35.1° |
| S | C | C1 | H7 | 119.3° | 118.4° |
| S | C | C1 | H8 | 119.4° | 118.5° |
| S | C | C1 | C2 | 36.1° | 25.1° |
| S | C | C1 | H1 | 152.9° | 145.8° |
| C | S | C3 | H3 | 137.7° | 153.5° |
| C | S | C3 | H4 | 100.6° | 83.3° |
| S | C | H7 | H8 | 121.9° | 123.3° |
| O1 | S | C3 | C2 | 95.7° | 148.0° |
| O1 | S | C | C1 | 124.3° | 148.0° |
| O1 | S | C3 | H3 | 23.4° | 93.6° |
| O1 | S | C3 | H4 | 145.1° | 29.6° |
| O1 | S | C | H7 | 116.4° | 29.6° |
| O1 | S | C | H8 | 4.9° | 93.6° |
| C3 | C2 | C1 | C | 51.6° | 0.0° |
| C3 | C2 | C1 | O3 | 115.6° | 120.8° |
| C3 | C2 | C1 | H2 | 120.8° | 120.6° |
| C3 | C2 | O3 | H2 | 123.7° | 118.5° |
| C3 | C2 | C1 | H1 | 168.4° | 120.8° |
| C2 | C3 | H3 | H4 | 122.5° | 123.1° |
| C3 | C2 | O3 | H6 | 180.0° | 57.3° |
| C | C1 | C2 | H1 | 116.8° | 120.7° |
| C | C1 | C2 | O3 | 64.0° | 120.7° |
| C | C1 | C2 | H2 | 172.4° | 120.6° |
| C | C1 | O2 | H5 | 180.0° | 57.2° |
| C1 | C | H7 | H8 | 121.9° | 123.2° |
| C1 | C2 | O3 | H2 | 122.7° | 118.6° |
| C1 | C2 | C3 | H3 | 161.4° | 143.4° |
| C1 | C2 | C3 | H4 | 76.9° | 93.5° |
| C2 | C1 | O2 | H5 | 62.2° | 179.9° |
| C1 | C2 | O3 | H6 | 66.4° | 179.9° |
| C2 | C1 | C | H7 | 155.4° | 93.3° |
| C2 | C1 | C | H8 | 83.3° | 143.6° |
| O3 | C2 | C1 | H1 | 52.7° | 0.0° |
| O3 | C2 | C3 | H3 | 46.7° | 95.8° |
| O3 | C2 | C3 | H4 | 168.4° | 27.3° |
| H1 | C1 | C2 | H2 | 70.8° | 118.7° |
| H1 | C1 | O2 | H5 | 59.8° | 61.4° |
| H1 | C1 | C | H7 | 87.8° | 27.4° |
| H1 | C1 | C | H8 | 33.5° | 95.7° |
| H2 | C2 | C3 | H3 | 77.8° | 22.8° |
| H2 | C2 | C3 | H4 | 43.9° | 145.9° |
| H2 | C2 | O3 | H6 | 56.3° | 61.3° |
