IDY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | O2 | sing | 1.52Å | 1.54Å | |
| S | OS1 | doub | 1.42Å | 1.49Å | |
| S | OS2 | doub | 1.42Å | 1.47Å | |
| S | OS3 | sing | 1.52Å | 1.50Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| O1 | C7 | sing | 1.43Å | 1.14Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.36Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | O6A | doub | 1.21Å | 1.27Å | |
| C6 | O6B | sing | 1.34Å | 1.29Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| O6B | HO6B | sing | 0.97Å | 0.95Å | |
| OS3 | HOS3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | OS1 | 108.8° | 106.4° |
| O2 | S | OS2 | 106.4° | 106.4° |
| O2 | S | OS3 | 112.2° | 107.3° |
| S | O2 | C2 | 122.0° | 114.0° |
| OS1 | S | OS2 | 109.0° | 123.2° |
| OS1 | S | OS3 | 111.0° | 106.4° |
| OS2 | S | OS3 | 109.2° | 106.4° |
| S | OS3 | HOS3 | 109.5° | 114.0° |
| O1 | C1 | C2 | 110.7° | 109.4° |
| O1 | C1 | O5 | 107.3° | 109.5° |
| C1 | O1 | C7 | 120.3° | 114.0° |
| O1 | C1 | H1 | 112.2° | 109.5° |
| C2 | C1 | O5 | 115.0° | 109.4° |
| C1 | C2 | O2 | 111.1° | 109.5° |
| C1 | C2 | C3 | 112.5° | 109.2° |
| C2 | C1 | H1 | 104.0° | 109.4° |
| C1 | C2 | H2 | 107.3° | 109.6° |
| C1 | O5 | C5 | 115.3° | 114.1° |
| O5 | C1 | H1 | 107.7° | 109.5° |
| O1 | C7 | H7 | 109.5° | 109.5° |
| O1 | C7 | H7A | 109.4° | 109.5° |
| O1 | C7 | H7B | 109.4° | 109.4° |
| O2 | C2 | C3 | 112.7° | 109.5° |
| O2 | C2 | H2 | 107.1° | 109.5° |
| C2 | C3 | O3 | 105.0° | 109.5° |
| C2 | C3 | C4 | 116.6° | 109.0° |
| C3 | C2 | H2 | 105.5° | 109.6° |
| C2 | C3 | H3 | 107.3° | 109.5° |
| O3 | C3 | C4 | 107.9° | 109.6° |
| O3 | C3 | H3 | 116.1° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 94.5° | 109.5° |
| C3 | C4 | C5 | 114.8° | 109.2° |
| C4 | C3 | H3 | 104.4° | 109.6° |
| C3 | C4 | H4 | 123.3° | 109.5° |
| O4 | C4 | C5 | 125.7° | 109.5° |
| O4 | C4 | H4 | 111.7° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | O5 | 112.4° | 109.4° |
| C4 | C5 | C6 | 110.8° | 109.5° |
| C5 | C4 | H4 | 89.8° | 109.6° |
| C4 | C5 | H5 | 105.0° | 109.4° |
| O5 | C5 | C6 | 103.9° | 109.5° |
| O5 | C5 | H5 | 111.7° | 109.5° |
| C5 | C6 | O6A | 116.4° | 120.0° |
| C5 | C6 | O6B | 120.6° | 120.0° |
| C6 | C5 | H5 | 113.3° | 109.5° |
| O6A | C6 | O6B | 122.8° | 120.0° |
| C6 | O6B | HO6B | 109.5° | 117.0° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | OS1 | OS2 | 115.7° | 122.9° |
| O2 | S | OS1 | OS3 | 124.0° | 114.1° |
| O2 | S | OS2 | OS3 | 121.3° | 114.1° |
| S | O2 | C2 | C1 | 69.2° | 95.0° |
| S | O2 | C2 | C3 | 163.4° | 145.3° |
| S | O2 | C2 | H2 | 47.7° | 25.1° |
| O2 | S | OS3 | HOS3 | 117.8° | 180.0° |
| OS1 | S | OS2 | OS3 | 121.4° | 122.9° |
| OS1 | S | O2 | C2 | 157.6° | 171.5° |
| OS1 | S | OS3 | HOS3 | 120.2° | 66.4° |
| OS2 | S | O2 | C2 | 85.1° | 38.6° |
| OS2 | S | OS3 | HOS3 | 0.0° | 66.5° |
| OS3 | S | O2 | C2 | 34.3° | 75.0° |
| O1 | C1 | C2 | O5 | 121.8° | 120.0° |
| O1 | C1 | C2 | H1 | 120.7° | 120.0° |
| O1 | C1 | O5 | H1 | 121.0° | 120.1° |
| O1 | C1 | C2 | O2 | 153.8° | 177.7° |
| O1 | C1 | C2 | C3 | 78.6° | 62.4° |
| O1 | C1 | O5 | C5 | 67.3° | 58.8° |
| O1 | C1 | C2 | H2 | 37.1° | 57.6° |
| C1 | O1 | C7 | H7 | 180.0° | 60.0° |
| C1 | O1 | C7 | H7A | 60.0° | 60.0° |
| C1 | O1 | C7 | H7B | 60.0° | 180.0° |
| C2 | C1 | O5 | H1 | 115.4° | 119.9° |
| C2 | C1 | O1 | C7 | 75.2° | 175.0° |
| C1 | C2 | O2 | C3 | 127.4° | 119.7° |
| C1 | C2 | O2 | H2 | 116.9° | 120.1° |
| C1 | C2 | C3 | H2 | 116.8° | 120.0° |
| C1 | C2 | C3 | O3 | 86.7° | 62.9° |
| C1 | C2 | C3 | C4 | 32.6° | 57.0° |
| C2 | C1 | O5 | C5 | 56.3° | 61.2° |
| C1 | C2 | C3 | H3 | 149.2° | 176.9° |
| O5 | C1 | O1 | C7 | 51.0° | 65.1° |
| O5 | C1 | C2 | O2 | 84.4° | 62.3° |
| O5 | C1 | C2 | C3 | 43.1° | 57.6° |
| C1 | O5 | C5 | C4 | 54.8° | 61.2° |
| C1 | O5 | C5 | C6 | 174.6° | 178.9° |
| O5 | C1 | C2 | H2 | 158.8° | 177.6° |
| C1 | O5 | C5 | H5 | 62.8° | 58.8° |
| C7 | O1 | C1 | H1 | 169.1° | 55.0° |
| O1 | C7 | H7 | H7A | 120.0° | 120.0° |
| O1 | C7 | H7 | H7B | 120.0° | 120.0° |
| O1 | C7 | H7A | H7B | 120.0° | 119.9° |
| O2 | C2 | C3 | H2 | 116.6° | 120.1° |
| O2 | C2 | C3 | O3 | 146.6° | 177.2° |
| O2 | C2 | C3 | C4 | 94.1° | 62.9° |
| O2 | C2 | C1 | H1 | 33.1° | 57.7° |
| O2 | C2 | C3 | H3 | 22.5° | 57.0° |
| C2 | C3 | O3 | C4 | 124.9° | 119.6° |
| C2 | C3 | O3 | H3 | 118.3° | 120.2° |
| C2 | C3 | C4 | H3 | 118.2° | 119.9° |
| C2 | C3 | C4 | O4 | 99.6° | 62.9° |
| C2 | C3 | C4 | C5 | 33.3° | 57.0° |
| C3 | C2 | C1 | H1 | 160.6° | 177.6° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 140.7° | 177.0° |
| O3 | C3 | C4 | H3 | 124.1° | 120.2° |
| O3 | C3 | C4 | O4 | 142.7° | 177.2° |
| O3 | C3 | C4 | C5 | 84.4° | 62.9° |
| O3 | C3 | C2 | H2 | 30.1° | 57.1° |
| O3 | C3 | C4 | H4 | 23.0° | 57.1° |
| C3 | C4 | O4 | C5 | 125.1° | 119.7° |
| C3 | C4 | O4 | H4 | 128.6° | 120.1° |
| C3 | C4 | C5 | H4 | 127.1° | 119.9° |
| C3 | C4 | C5 | O5 | 42.6° | 57.6° |
| C3 | C4 | C5 | C6 | 158.4° | 177.6° |
| C4 | C3 | C2 | H2 | 149.3° | 176.9° |
| C4 | C3 | O3 | HO3 | 55.0° | 60.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 79.0° | 62.4° |
| O4 | C4 | C5 | H4 | 116.9° | 120.1° |
| O4 | C4 | C5 | O5 | 73.4° | 62.3° |
| O4 | C4 | C5 | C6 | 42.4° | 57.7° |
| O4 | C4 | C3 | H3 | 18.6° | 57.0° |
| O4 | C4 | C5 | H5 | 165.0° | 177.7° |
| C4 | C5 | O5 | C6 | 119.8° | 119.9° |
| C4 | C5 | O5 | H5 | 117.7° | 119.9° |
| C4 | C5 | C6 | H5 | 117.7° | 120.0° |
| C4 | C5 | C6 | O6A | 102.5° | 115.0° |
| C4 | C5 | C6 | O6B | 80.8° | 65.0° |
| C5 | C4 | C3 | H3 | 151.5° | 176.9° |
| C5 | C4 | O4 | HO4 | 54.9° | 60.3° |
| O5 | C5 | C6 | H5 | 121.4° | 120.1° |
| O5 | C5 | C6 | O6A | 136.5° | 4.9° |
| O5 | C5 | C6 | O6B | 40.1° | 175.1° |
| C5 | O5 | C1 | H1 | 171.7° | 178.9° |
| O5 | C5 | C4 | H4 | 169.7° | 177.6° |
| C5 | C6 | O6A | O6B | 176.6° | 180.0° |
| C6 | C5 | C4 | H4 | 74.6° | 62.5° |
| C5 | C6 | O6B | HO6B | 176.4° | 180.0° |
| O6A | C6 | C5 | H5 | 15.1° | 125.0° |
| O6A | C6 | O6B | HO6B | 0.0° | 0.0° |
| O6B | C6 | C5 | H5 | 161.6° | 55.0° |
| H1 | C1 | C2 | H2 | 83.7° | 62.4° |
| H2 | C2 | C3 | H3 | 94.0° | 63.1° |
| H3 | C3 | O3 | HO3 | 61.7° | 59.9° |
| H3 | C3 | C4 | H4 | 101.1° | 63.1° |
| H4 | C4 | O4 | HO4 | 51.4° | 59.9° |
| H4 | C4 | C5 | H5 | 48.1° | 57.6° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
