TUG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | S3 | doub | 1.42Å | 1.48Å | |
| O32 | S3 | doub | 1.42Å | 1.47Å | |
| O42 | S4 | doub | 1.42Å | 1.47Å | |
| S3 | O33 | sing | 1.52Å | 1.47Å | |
| S3 | O3 | sing | 1.52Å | 1.65Å | |
| S4 | O4 | sing | 1.52Å | 1.67Å | |
| S4 | O41 | doub | 1.42Å | 1.46Å | |
| S4 | O43 | sing | 1.52Å | 1.47Å | |
| O3 | C3 | sing | 1.43Å | 1.40Å | |
| O4 | C4 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| O2 | C2 | sing | 1.43Å | 1.40Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C1 | O5 | sing | 1.43Å | 1.40Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O33 | H33 | sing | 0.97Å | 0.95Å | |
| O43 | H43 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | S3 | O32 | 107.6° | 123.2° |
| O31 | S3 | O33 | 107.2° | 106.4° |
| O31 | S3 | O3 | 112.3° | 106.4° |
| O32 | S3 | O33 | 101.6° | 106.4° |
| O32 | S3 | O3 | 112.9° | 106.4° |
| O42 | S4 | O4 | 112.3° | 106.4° |
| O42 | S4 | O41 | 103.5° | 123.1° |
| O42 | S4 | O43 | 109.1° | 106.4° |
| O33 | S3 | O3 | 114.4° | 107.2° |
| S3 | O33 | H33 | 109.5° | 114.0° |
| S3 | O3 | C3 | 115.5° | 114.0° |
| O4 | S4 | O41 | 112.8° | 106.4° |
| O4 | S4 | O43 | 117.0° | 107.2° |
| S4 | O4 | C4 | 125.1° | 114.0° |
| O41 | S4 | O43 | 100.7° | 106.4° |
| S4 | O43 | H43 | 109.5° | 114.0° |
| O3 | C3 | C4 | 107.8° | 109.5° |
| O3 | C3 | C2 | 105.2° | 109.6° |
| O3 | C3 | H3 | 110.8° | 109.7° |
| O4 | C4 | C3 | 105.9° | 109.5° |
| O4 | C4 | C5 | 108.1° | 109.5° |
| O4 | C4 | H4 | 109.9° | 109.5° |
| C4 | C3 | C2 | 115.3° | 109.0° |
| C3 | C4 | C5 | 116.5° | 109.2° |
| C3 | C4 | H4 | 108.2° | 109.6° |
| C4 | C3 | H3 | 108.8° | 109.5° |
| C3 | C2 | O2 | 109.2° | 109.5° |
| C3 | C2 | C1 | 108.7° | 109.2° |
| C2 | C3 | H3 | 109.0° | 109.5° |
| C3 | C2 | H2 | 108.9° | 109.5° |
| C4 | C5 | C6 | 105.2° | 109.5° |
| C4 | C5 | O5 | 116.7° | 109.4° |
| C4 | C5 | H5 | 105.7° | 109.5° |
| C5 | C4 | H4 | 108.2° | 109.6° |
| O2 | C2 | C1 | 110.6° | 109.5° |
| O2 | C2 | H2 | 110.5° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C1 | O5 | 105.2° | 109.4° |
| C1 | C2 | H2 | 108.9° | 109.5° |
| C2 | C1 | H1 | 107.8° | 109.5° |
| C2 | C1 | O1 | 111.4° | 109.5° |
| C6 | C5 | O5 | 116.0° | 109.5° |
| C5 | C6 | O6 | 116.9° | 109.5° |
| C5 | C6 | H61 | 107.6° | 109.5° |
| C5 | C6 | H62 | 107.6° | 109.5° |
| C6 | C5 | H5 | 105.6° | 109.5° |
| C5 | O5 | C1 | 115.5° | 114.1° |
| O5 | C5 | H5 | 106.7° | 109.5° |
| O6 | C6 | H61 | 107.6° | 109.5° |
| O6 | C6 | H62 | 107.6° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O5 | C1 | H1 | 109.2° | 109.5° |
| O5 | C1 | O1 | 114.1° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.4° |
| H1 | C1 | O1 | 109.0° | 109.4° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | S3 | O32 | O33 | 112.5° | 123.0° |
| O31 | S3 | O32 | O3 | 124.5° | 122.9° |
| O31 | S3 | O33 | O3 | 125.3° | 113.5° |
| O31 | S3 | O3 | C3 | 97.1° | 38.5° |
| O31 | S3 | O33 | H33 | 112.7° | 66.5° |
| O32 | S3 | O33 | O3 | 122.0° | 113.5° |
| O32 | S3 | O3 | C3 | 141.0° | 171.4° |
| O32 | S3 | O33 | H33 | 0.0° | 66.5° |
| O42 | S4 | O4 | O41 | 116.5° | 132.9° |
| O42 | S4 | O4 | O43 | 127.3° | 113.6° |
| O42 | S4 | O41 | O43 | 112.8° | 123.0° |
| O42 | S4 | O4 | C4 | 119.7° | 40.5° |
| O42 | S4 | O43 | H43 | 108.5° | 66.5° |
| O33 | S3 | O3 | C3 | 25.4° | 75.0° |
| S3 | O3 | C3 | C4 | 111.3° | 145.0° |
| S3 | O3 | C3 | C2 | 125.2° | 95.5° |
| S3 | O3 | C3 | H3 | 7.6° | 24.8° |
| O3 | S3 | O33 | H33 | 122.0° | 180.0° |
| O4 | S4 | O41 | O43 | 125.6° | 114.1° |
| S4 | O4 | C4 | C3 | 178.2° | 96.9° |
| S4 | O4 | C4 | C5 | 52.7° | 143.4° |
| S4 | O4 | C4 | H4 | 65.1° | 23.3° |
| O4 | S4 | O43 | H43 | 122.7° | 180.0° |
| O41 | S4 | O4 | C4 | 123.8° | 173.4° |
| O41 | S4 | O43 | H43 | 0.0° | 66.5° |
| O43 | S4 | O4 | C4 | 7.6° | 73.0° |
| O3 | C3 | C4 | O4 | 1.8° | 57.1° |
| O3 | C3 | C4 | C2 | 117.1° | 119.9° |
| O3 | C3 | C4 | H3 | 120.1° | 120.3° |
| O3 | C3 | C2 | H3 | 118.8° | 120.3° |
| O3 | C3 | C4 | C5 | 118.4° | 62.9° |
| O3 | C3 | C2 | O2 | 82.3° | 177.2° |
| O3 | C3 | C2 | C1 | 157.0° | 62.9° |
| O3 | C3 | C4 | H4 | 119.6° | 177.2° |
| O3 | C3 | C2 | H2 | 38.5° | 57.1° |
| O4 | C4 | C3 | C5 | 120.2° | 119.9° |
| O4 | C4 | C3 | H4 | 117.8° | 120.1° |
| O4 | C4 | C3 | C2 | 118.9° | 176.9° |
| O4 | C4 | C5 | H4 | 118.9° | 120.1° |
| O4 | C4 | C5 | C6 | 104.9° | 62.5° |
| O4 | C4 | C5 | O5 | 125.0° | 177.6° |
| O4 | C4 | C5 | H5 | 6.6° | 57.6° |
| O4 | C4 | C3 | H3 | 118.3° | 63.2° |
| C4 | C3 | C2 | H3 | 122.7° | 119.8° |
| C3 | C4 | C5 | H4 | 122.0° | 120.0° |
| C4 | C3 | C2 | O2 | 159.2° | 62.9° |
| C4 | C3 | C2 | C1 | 38.5° | 57.0° |
| C3 | C4 | C5 | C6 | 136.1° | 177.6° |
| C3 | C4 | C5 | O5 | 5.9° | 57.7° |
| C3 | C4 | C5 | H5 | 112.5° | 62.4° |
| C4 | C3 | C2 | H2 | 80.0° | 176.9° |
| C2 | C3 | C4 | C5 | 1.4° | 57.0° |
| C3 | C2 | O2 | C1 | 119.6° | 119.7° |
| C3 | C2 | O2 | H2 | 119.8° | 120.2° |
| C3 | C2 | C1 | H2 | 118.5° | 120.0° |
| C3 | C2 | C1 | O5 | 71.0° | 57.6° |
| C2 | C3 | C4 | H4 | 123.4° | 63.0° |
| C3 | C2 | O2 | HO2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 45.4° | 177.6° |
| C3 | C2 | C1 | O1 | 164.8° | 62.4° |
| C4 | C5 | C6 | O5 | 130.5° | 119.9° |
| C4 | C5 | C6 | H5 | 111.5° | 120.1° |
| C4 | C5 | O5 | H5 | 117.8° | 120.0° |
| C4 | C5 | C6 | O6 | 107.7° | 174.9° |
| C4 | C5 | O5 | C1 | 28.2° | 61.2° |
| C4 | C5 | C6 | H61 | 131.2° | 65.1° |
| C4 | C5 | C6 | H62 | 13.4° | 54.9° |
| C5 | C4 | C3 | H3 | 121.4° | 176.8° |
| O2 | C2 | C1 | H2 | 121.6° | 120.1° |
| O2 | C2 | C1 | O5 | 169.1° | 62.3° |
| O2 | C2 | C3 | H3 | 36.5° | 56.9° |
| O2 | C2 | C1 | H1 | 74.5° | 57.7° |
| O2 | C2 | C1 | O1 | 45.0° | 177.7° |
| C2 | C1 | O5 | C5 | 66.8° | 61.2° |
| C2 | C1 | O5 | H1 | 115.4° | 120.0° |
| C2 | C1 | O5 | O1 | 122.4° | 120.0° |
| C1 | C2 | C3 | H3 | 84.2° | 176.8° |
| C1 | C2 | O2 | HO2 | 60.5° | 60.3° |
| C2 | C1 | H1 | O1 | 121.0° | 120.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C6 | C5 | O5 | H5 | 117.3° | 120.0° |
| C5 | C6 | O6 | H61 | 121.1° | 120.0° |
| C5 | C6 | O6 | H62 | 121.1° | 120.0° |
| C6 | C5 | O5 | C1 | 96.6° | 178.9° |
| C5 | C6 | H61 | H62 | 116.6° | 120.0° |
| C6 | C5 | C4 | H4 | 14.1° | 57.6° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 22.9° | 65.2° |
| O5 | C5 | C6 | H61 | 98.2° | 54.8° |
| O5 | C5 | C6 | H62 | 143.9° | 174.8° |
| O5 | C5 | C4 | H4 | 116.1° | 62.3° |
| C5 | O5 | C1 | H1 | 48.6° | 178.8° |
| C5 | O5 | C1 | O1 | 170.8° | 58.8° |
| O6 | C6 | H61 | H62 | 116.6° | 120.0° |
| O6 | C6 | C5 | H5 | 140.8° | 54.8° |
| C1 | O5 | C5 | H5 | 146.1° | 58.8° |
| O5 | C1 | C2 | H2 | 47.5° | 177.6° |
| O5 | C1 | H1 | O1 | 125.2° | 120.0° |
| O5 | C1 | O1 | HO1 | 61.1° | 60.0° |
| H61 | C6 | C5 | H5 | 19.7° | 174.9° |
| H61 | C6 | O6 | HO6 | 58.9° | 60.0° |
| H62 | C6 | C5 | H5 | 98.1° | 65.2° |
| H62 | C6 | O6 | HO6 | 58.9° | 60.0° |
| H5 | C5 | C4 | H4 | 125.5° | 177.7° |
| H4 | C4 | C3 | H3 | 0.6° | 56.8° |
| H3 | C3 | C2 | H2 | 157.3° | 63.3° |
| H2 | C2 | O2 | HO2 | 60.2° | 59.8° |
| H2 | C2 | C1 | H1 | 163.9° | 62.4° |
| H2 | C2 | C1 | O1 | 76.7° | 57.6° |
| H1 | C1 | O1 | HO1 | 61.2° | 60.1° |
