YIO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.59Å | |
| C1 | O5 | sing | 1.43Å | 1.46Å | |
| C1 | S1 | sing | 1.81Å | 1.87Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | O2 | sing | 1.43Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.40Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.41Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| S1 | HS1 | sing | 1.34Å | 1.30Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 101.7° | 109.4° |
| C2 | C1 | S1 | 128.7° | 109.5° |
| C1 | C2 | C3 | 107.9° | 109.1° |
| C1 | C2 | O2 | 113.6° | 109.5° |
| C2 | C1 | H1 | 101.2° | 109.5° |
| C1 | C2 | H2 | 108.2° | 109.5° |
| O5 | C1 | S1 | 106.4° | 109.4° |
| C1 | O5 | C5 | 107.6° | 114.1° |
| O5 | C1 | H1 | 125.7° | 109.5° |
| S1 | C1 | H1 | 96.0° | 109.5° |
| C1 | S1 | HS1 | 109.5° | 103.0° |
| C3 | C2 | O2 | 110.8° | 109.5° |
| C2 | C3 | C4 | 111.4° | 109.0° |
| C2 | C3 | O3 | 115.9° | 109.5° |
| C3 | C2 | H2 | 111.2° | 109.5° |
| C2 | C3 | H3 | 102.9° | 109.6° |
| O2 | C2 | H2 | 105.2° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C4 | C3 | O3 | 107.6° | 109.6° |
| C3 | C4 | C5 | 110.5° | 109.2° |
| C3 | C4 | O4 | 108.5° | 109.5° |
| C4 | C3 | H3 | 111.9° | 109.5° |
| C3 | C4 | H4 | 110.0° | 109.5° |
| O3 | C3 | H3 | 107.1° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 111.0° | 109.5° |
| C4 | C5 | C6 | 113.3° | 109.5° |
| C4 | C5 | O5 | 109.8° | 109.5° |
| C5 | C4 | H4 | 107.4° | 109.6° |
| C4 | C5 | H5 | 107.1° | 109.5° |
| O4 | C4 | H4 | 109.5° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C5 | O5 | 110.9° | 109.5° |
| C5 | C6 | O6 | 106.9° | 109.5° |
| C6 | C5 | H5 | 105.9° | 109.4° |
| C5 | C6 | H61 | 110.4° | 109.5° |
| C5 | C6 | H62 | 110.9° | 109.4° |
| O5 | C5 | H5 | 109.6° | 109.5° |
| O6 | C6 | H61 | 110.3° | 109.5° |
| O6 | C6 | H62 | 110.9° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 107.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | S1 | 136.6° | 120.0° |
| C2 | C1 | O5 | H1 | 113.2° | 120.0° |
| C2 | C1 | S1 | H1 | 109.6° | 120.0° |
| C1 | C2 | C3 | O2 | 124.9° | 119.9° |
| C1 | C2 | C3 | H2 | 118.5° | 119.9° |
| C1 | C2 | O2 | H2 | 118.1° | 120.2° |
| C1 | C2 | C3 | C4 | 53.0° | 57.0° |
| C1 | C2 | C3 | O3 | 176.4° | 176.8° |
| C2 | C1 | O5 | C5 | 76.1° | 61.2° |
| C1 | C2 | C3 | H3 | 67.1° | 62.9° |
| C1 | C2 | O2 | HO2 | 102.9° | 60.0° |
| C2 | C1 | S1 | HS1 | 151.1° | 180.0° |
| O5 | C1 | S1 | H1 | 130.0° | 120.0° |
| O5 | C1 | C2 | C3 | 64.6° | 57.6° |
| O5 | C1 | C2 | O2 | 172.2° | 177.5° |
| C1 | O5 | C5 | C4 | 73.1° | 61.2° |
| C1 | O5 | C5 | C6 | 160.9° | 178.8° |
| O5 | C1 | C2 | H2 | 55.8° | 62.2° |
| C1 | O5 | C5 | H5 | 44.3° | 58.9° |
| O5 | C1 | S1 | HS1 | 88.5° | 60.1° |
| S1 | C1 | C2 | C3 | 173.1° | 177.6° |
| S1 | C1 | C2 | O2 | 49.9° | 62.6° |
| S1 | C1 | O5 | C5 | 147.4° | 178.9° |
| S1 | C1 | C2 | H2 | 66.5° | 57.7° |
| C3 | C2 | O2 | H2 | 120.2° | 120.2° |
| C2 | C3 | C4 | O3 | 128.1° | 119.8° |
| C2 | C3 | C4 | H3 | 114.6° | 119.9° |
| C2 | C3 | O3 | H3 | 114.1° | 120.3° |
| C2 | C3 | C4 | C5 | 46.5° | 57.0° |
| C2 | C3 | C4 | O4 | 75.3° | 62.9° |
| C3 | C2 | C1 | H1 | 65.9° | 62.4° |
| C3 | C2 | O2 | HO2 | 135.5° | 179.7° |
| C2 | C3 | C4 | H4 | 165.0° | 176.9° |
| C2 | C3 | O3 | HO3 | 21.8° | 60.0° |
| O2 | C2 | C3 | C4 | 177.9° | 176.9° |
| O2 | C2 | C3 | O3 | 58.6° | 63.3° |
| O2 | C2 | C1 | H1 | 57.3° | 57.5° |
| O2 | C2 | C3 | H3 | 57.9° | 57.0° |
| C4 | C3 | O3 | H3 | 120.5° | 120.2° |
| C3 | C4 | C5 | O4 | 120.4° | 119.9° |
| C3 | C4 | C5 | H4 | 120.0° | 119.9° |
| C3 | C4 | O4 | H4 | 120.0° | 120.1° |
| C3 | C4 | C5 | C6 | 179.6° | 177.6° |
| C3 | C4 | C5 | O5 | 55.7° | 57.6° |
| C4 | C3 | C2 | H2 | 65.5° | 62.9° |
| C4 | C3 | O3 | HO3 | 103.6° | 179.6° |
| C3 | C4 | C5 | H5 | 63.2° | 62.4° |
| C3 | C4 | O4 | HO4 | 160.9° | 60.0° |
| O3 | C3 | C4 | C5 | 174.6° | 176.8° |
| O3 | C3 | C4 | O4 | 52.8° | 56.9° |
| O3 | C3 | C2 | H2 | 58.0° | 57.0° |
| O3 | C3 | C4 | H4 | 67.0° | 63.2° |
| C5 | C4 | O4 | H4 | 118.4° | 120.2° |
| C4 | C5 | C6 | O5 | 124.1° | 120.0° |
| C4 | C5 | C6 | H5 | 117.1° | 120.0° |
| C4 | C5 | O5 | H5 | 117.4° | 120.0° |
| C4 | C5 | C6 | O6 | 57.2° | 175.0° |
| C5 | C4 | C3 | H3 | 68.0° | 62.9° |
| C5 | C4 | O4 | HO4 | 77.5° | 179.7° |
| C4 | C5 | C6 | H61 | 62.8° | 55.0° |
| C4 | C5 | C6 | H62 | 178.2° | 65.0° |
| O4 | C4 | C5 | C6 | 60.0° | 57.7° |
| O4 | C4 | C5 | O5 | 64.6° | 62.3° |
| O4 | C4 | C3 | H3 | 170.1° | 177.2° |
| O4 | C4 | C5 | H5 | 176.4° | 177.7° |
| C6 | C5 | O5 | H5 | 116.6° | 120.0° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 121.0° | 120.0° |
| C6 | C5 | C4 | H4 | 59.6° | 62.5° |
| C5 | C6 | H61 | H62 | 121.1° | 120.0° |
| C5 | C6 | O6 | HO6 | 71.9° | 180.0° |
| O5 | C5 | C6 | O6 | 178.8° | 65.0° |
| C5 | O5 | C1 | H1 | 37.2° | 58.8° |
| O5 | C5 | C4 | H4 | 175.7° | 177.5° |
| O5 | C5 | C6 | H61 | 61.2° | 175.0° |
| O5 | C5 | C6 | H62 | 57.8° | 55.0° |
| O6 | C6 | C5 | H5 | 59.9° | 55.0° |
| O6 | C6 | H61 | H62 | 121.0° | 120.0° |
| H1 | C1 | C2 | H2 | 173.7° | 177.8° |
| H1 | C1 | S1 | HS1 | 41.5° | 60.0° |
| H2 | C2 | C3 | H3 | 174.4° | 177.3° |
| H2 | C2 | O2 | HO2 | 15.3° | 60.1° |
| H3 | C3 | C4 | H4 | 50.4° | 57.0° |
| H3 | C3 | O3 | HO3 | 135.9° | 60.2° |
| H4 | C4 | C5 | H5 | 56.7° | 57.5° |
| H4 | C4 | O4 | HO4 | 40.9° | 60.1° |
| H5 | C5 | C6 | H61 | 179.9° | 65.0° |
| H5 | C5 | C6 | H62 | 61.1° | 175.0° |
| H61 | C6 | O6 | HO6 | 48.1° | 60.0° |
| H62 | C6 | O6 | HO6 | 167.1° | 60.0° |
