CS2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O1A | C1 | sing | 1.34Å | 1.24Å | |
| O1A | HO1A | sing | 0.97Å | 0.95Å | |
| C1 | O1B | doub | 1.21Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C1 | 110.7° | 109.5° |
| O2 | C2 | C3 | 108.6° | 109.5° |
| O2 | C2 | H2 | 110.4° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C1 | C2 | C3 | 112.6° | 109.5° |
| C1 | C2 | H2 | 106.1° | 109.5° |
| C2 | C1 | O1A | 116.2° | 120.0° |
| C2 | C1 | O1B | 118.6° | 120.0° |
| C3 | C2 | H2 | 108.4° | 109.5° |
| C2 | C3 | C4 | 117.3° | 109.5° |
| C2 | C3 | O3 | 107.8° | 109.5° |
| C2 | C3 | H3 | 105.0° | 109.5° |
| C4 | C3 | O3 | 108.5° | 109.4° |
| C4 | C3 | H3 | 104.1° | 109.5° |
| C3 | C4 | O4 | 111.4° | 109.5° |
| C3 | C4 | C5 | 113.5° | 109.5° |
| C3 | C4 | H4 | 104.8° | 109.4° |
| O3 | C3 | H3 | 114.3° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C1 | O1A | HO1A | 109.5° | 117.0° |
| O1A | C1 | O1B | 125.2° | 120.0° |
| O4 | C4 | C5 | 108.1° | 109.5° |
| O4 | C4 | H4 | 110.6° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C5 | C4 | H4 | 108.4° | 109.5° |
| C4 | C5 | C6 | 115.2° | 109.5° |
| C4 | C5 | O5 | 107.7° | 109.5° |
| C4 | C5 | H5 | 106.0° | 109.5° |
| C6 | C5 | O5 | 106.6° | 109.5° |
| C6 | C5 | H5 | 107.0° | 109.4° |
| C5 | C6 | O6 | 110.0° | 109.5° |
| C5 | C6 | H61 | 109.3° | 109.5° |
| C5 | C6 | H62 | 109.2° | 109.4° |
| O5 | C5 | H5 | 114.6° | 109.5° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| O6 | C6 | H61 | 109.3° | 109.5° |
| O6 | C6 | H62 | 109.2° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | C3 | 121.8° | 120.0° |
| O2 | C2 | C1 | H2 | 119.8° | 120.0° |
| O2 | C2 | C3 | H2 | 119.9° | 120.0° |
| O2 | C2 | C3 | C4 | 30.4° | 60.0° |
| O2 | C2 | C3 | O3 | 153.2° | 180.0° |
| O2 | C2 | C3 | H3 | 84.5° | 60.0° |
| O2 | C2 | C1 | O1A | 173.2° | 175.0° |
| O2 | C2 | C1 | O1B | 6.8° | 5.0° |
| C1 | C2 | C3 | H2 | 117.0° | 120.0° |
| C1 | C2 | C3 | C4 | 153.5° | 180.0° |
| C1 | C2 | C3 | O3 | 83.8° | 60.0° |
| C1 | C2 | C3 | H3 | 38.5° | 60.0° |
| C2 | C1 | O1A | O1B | 179.9° | 180.0° |
| C2 | C1 | O1A | HO1A | 179.9° | 180.0° |
| C1 | C2 | O2 | HO2 | 89.4° | 60.0° |
| C2 | C3 | C4 | O3 | 122.4° | 120.0° |
| C2 | C3 | C4 | H3 | 115.5° | 120.0° |
| C2 | C3 | O3 | H3 | 116.3° | 120.0° |
| C3 | C2 | C1 | O1A | 51.4° | 65.0° |
| C3 | C2 | C1 | O1B | 128.6° | 115.0° |
| C3 | C2 | O2 | HO2 | 34.7° | 60.0° |
| C2 | C3 | O3 | HO3 | 29.5° | 60.0° |
| C2 | C3 | C4 | O4 | 58.5° | 55.0° |
| C2 | C3 | C4 | C5 | 179.2° | 175.0° |
| C2 | C3 | C4 | H4 | 61.1° | 65.0° |
| H2 | C2 | C3 | C4 | 89.5° | 60.0° |
| H2 | C2 | C3 | O3 | 33.3° | 60.0° |
| H2 | C2 | C3 | H3 | 155.5° | 180.0° |
| H2 | C2 | C1 | O1A | 67.0° | 55.0° |
| H2 | C2 | C1 | O1B | 113.0° | 125.0° |
| H2 | C2 | O2 | HO2 | 153.4° | 180.0° |
| C4 | C3 | O3 | H3 | 115.7° | 120.0° |
| C4 | C3 | O3 | HO3 | 98.5° | 60.0° |
| C3 | C4 | O4 | C5 | 125.3° | 120.0° |
| C3 | C4 | O4 | H4 | 116.2° | 119.9° |
| C3 | C4 | C5 | H4 | 116.0° | 119.9° |
| C3 | C4 | O4 | HO4 | 100.5° | 60.1° |
| C3 | C4 | C5 | C6 | 171.0° | 180.0° |
| C3 | C4 | C5 | O5 | 52.1° | 60.0° |
| C3 | C4 | C5 | H5 | 70.9° | 60.1° |
| O3 | C3 | C4 | O4 | 63.9° | 65.0° |
| O3 | C3 | C4 | C5 | 58.4° | 55.0° |
| O3 | C3 | C4 | H4 | 176.5° | 175.0° |
| H3 | C3 | O3 | HO3 | 145.8° | 180.0° |
| H3 | C3 | C4 | O4 | 173.9° | 175.0° |
| H3 | C3 | C4 | C5 | 63.8° | 65.0° |
| H3 | C3 | C4 | H4 | 54.3° | 55.0° |
| HO1A | O1A | C1 | O1B | 0.0° | 0.0° |
| O4 | C4 | C5 | H4 | 119.9° | 120.1° |
| O4 | C4 | C5 | C6 | 64.9° | 60.0° |
| O4 | C4 | C5 | O5 | 176.3° | 180.0° |
| O4 | C4 | C5 | H5 | 53.2° | 59.9° |
| C5 | C4 | O4 | HO4 | 24.8° | 59.9° |
| C4 | C5 | C6 | O5 | 119.4° | 120.0° |
| C4 | C5 | C6 | H5 | 117.5° | 120.0° |
| C4 | C5 | O5 | H5 | 117.6° | 120.0° |
| C4 | C5 | O5 | HO5 | 25.3° | 60.0° |
| C4 | C5 | C6 | O6 | 179.9° | 175.0° |
| C4 | C5 | C6 | H61 | 59.9° | 54.9° |
| C4 | C5 | C6 | H62 | 60.3° | 65.0° |
| H4 | C4 | O4 | HO4 | 143.3° | 180.0° |
| H4 | C4 | C5 | C6 | 55.0° | 60.1° |
| H4 | C4 | C5 | O5 | 63.9° | 60.0° |
| H4 | C4 | C5 | H5 | 173.1° | 180.0° |
| C6 | C5 | O5 | H5 | 118.2° | 119.9° |
| C6 | C5 | O5 | HO5 | 98.9° | 60.0° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 119.8° | 120.0° |
| C5 | C6 | H61 | H62 | 119.8° | 119.9° |
| C5 | C6 | O6 | HO6 | 39.0° | 180.0° |
| O5 | C5 | C6 | O6 | 60.7° | 65.0° |
| O5 | C5 | C6 | H61 | 179.3° | 175.0° |
| O5 | C5 | C6 | H62 | 59.1° | 55.0° |
| H5 | C5 | O5 | HO5 | 142.9° | 179.9° |
| H5 | C5 | C6 | O6 | 62.4° | 55.0° |
| H5 | C5 | C6 | H61 | 57.6° | 65.0° |
| H5 | C5 | C6 | H62 | 177.8° | 175.0° |
| O6 | C6 | H61 | H62 | 119.8° | 120.0° |
| H61 | C6 | O6 | HO6 | 159.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 80.8° | 60.0° |
