TS8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C1 | sing | 1.81Å | 1.80Å | |
| S | HS | sing | 1.35Å | 1.30Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.45Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | CAY | sing | 1.34Å | 1.46Å | |
| O3 | C3 | sing | 1.45Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| CAG | O3 | sing | 1.34Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.45Å | 1.44Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | CAX | sing | 1.34Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| O5 | C5 | sing | 1.43Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | C6 | sing | 1.45Å | 1.44Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| CAW | O6 | sing | 1.34Å | 1.45Å | |
| CAD | CAW | sing | 1.51Å | 1.50Å | |
| CAD | HAD | sing | 1.09Å | 1.10Å | |
| CAD | HADA | sing | 1.09Å | 1.10Å | |
| CAD | HADB | sing | 1.09Å | 1.10Å | |
| CAX | CAE | sing | 1.51Å | 1.50Å | |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAE | HAEA | sing | 1.09Å | 1.10Å | |
| CAE | HAEB | sing | 1.09Å | 1.10Å | |
| CAY | CAF | sing | 1.51Å | 1.50Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAF | HAFB | sing | 1.09Å | 1.10Å | |
| CAZ | CAG | sing | 1.51Å | 1.50Å | |
| CAG | OAK | doub | 1.21Å | 1.22Å | |
| OAH | CAW | doub | 1.21Å | 1.22Å | |
| OAI | CAX | doub | 1.21Å | 1.22Å | |
| CAY | OAJ | doub | 1.21Å | 1.22Å | |
| CAZ | HAZ | sing | 1.09Å | 1.10Å | |
| CAZ | HAZA | sing | 1.09Å | 1.10Å | |
| CAZ | HAZB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S | HS | 109.5° | 103.0° |
| S | C1 | O5 | 110.4° | 109.5° |
| S | C1 | C2 | 109.0° | 109.5° |
| S | C1 | H1 | 109.9° | 109.5° |
| O5 | C1 | C2 | 111.5° | 109.4° |
| O5 | C1 | H1 | 107.2° | 109.5° |
| C1 | O5 | C5 | 116.7° | 114.1° |
| C2 | C1 | H1 | 108.7° | 109.5° |
| C1 | C2 | C3 | 110.4° | 109.2° |
| C1 | C2 | O2 | 107.2° | 109.5° |
| C1 | C2 | H2 | 111.8° | 109.5° |
| C3 | C2 | O2 | 113.4° | 109.5° |
| C3 | C2 | H2 | 105.4° | 109.6° |
| C2 | C3 | O3 | 110.2° | 109.5° |
| C2 | C3 | C4 | 109.3° | 109.0° |
| C2 | C3 | H3 | 109.8° | 109.5° |
| O2 | C2 | H2 | 108.7° | 109.5° |
| C2 | O2 | CAY | 119.6° | 117.0° |
| O2 | CAY | CAF | 117.3° | 120.0° |
| O2 | CAY | OAJ | 121.3° | 120.0° |
| O3 | C3 | C4 | 111.4° | 109.6° |
| O3 | C3 | H3 | 107.5° | 109.5° |
| C3 | O3 | CAG | 117.7° | 117.0° |
| C4 | C3 | H3 | 108.6° | 109.6° |
| C3 | C4 | C5 | 111.7° | 109.2° |
| C3 | C4 | O4 | 110.6° | 109.5° |
| C3 | C4 | H4 | 106.8° | 109.5° |
| O3 | CAG | CAZ | 120.0° | 120.0° |
| O3 | CAG | OAK | 118.9° | 120.0° |
| C5 | C4 | O4 | 108.6° | 109.5° |
| C5 | C4 | H4 | 109.0° | 109.6° |
| C4 | C5 | C6 | 112.2° | 109.5° |
| C4 | C5 | O5 | 111.9° | 109.4° |
| C4 | C5 | H5 | 106.8° | 109.5° |
| O4 | C4 | H4 | 110.0° | 109.5° |
| C4 | O4 | CAX | 113.7° | 117.0° |
| O4 | CAX | CAE | 119.8° | 120.0° |
| O4 | CAX | OAI | 118.4° | 120.0° |
| C6 | C5 | O5 | 112.2° | 109.5° |
| C6 | C5 | H5 | 106.5° | 109.5° |
| C5 | C6 | O6 | 113.2° | 109.5° |
| C5 | C6 | H61 | 108.3° | 109.5° |
| C5 | C6 | H62 | 107.4° | 109.5° |
| O5 | C5 | H5 | 106.8° | 109.5° |
| O6 | C6 | H61 | 108.3° | 109.4° |
| O6 | C6 | H62 | 107.4° | 109.5° |
| C6 | O6 | CAW | 120.5° | 117.0° |
| H61 | C6 | H62 | 112.4° | 109.5° |
| O6 | CAW | CAD | 119.8° | 120.0° |
| O6 | CAW | OAH | 117.8° | 120.0° |
| CAW | CAD | HAD | 109.5° | 109.5° |
| CAW | CAD | HADA | 109.4° | 109.5° |
| CAW | CAD | HADB | 109.5° | 109.5° |
| CAD | CAW | OAH | 122.4° | 120.0° |
| HAD | CAD | HADA | 109.5° | 109.4° |
| HAD | CAD | HADB | 109.5° | 109.5° |
| HADA | CAD | HADB | 109.5° | 109.5° |
| CAX | CAE | HAE | 109.5° | 109.5° |
| CAX | CAE | HAEA | 109.5° | 109.5° |
| CAX | CAE | HAEB | 109.5° | 109.4° |
| CAE | CAX | OAI | 121.8° | 120.0° |
| HAE | CAE | HAEA | 109.5° | 109.5° |
| HAE | CAE | HAEB | 109.5° | 109.5° |
| HAEA | CAE | HAEB | 109.5° | 109.5° |
| CAY | CAF | HAF | 109.5° | 109.5° |
| CAY | CAF | HAFA | 109.5° | 109.5° |
| CAY | CAF | HAFB | 109.5° | 109.5° |
| CAF | CAY | OAJ | 121.4° | 120.0° |
| HAF | CAF | HAFA | 109.5° | 109.4° |
| HAF | CAF | HAFB | 109.4° | 109.5° |
| HAFA | CAF | HAFB | 109.5° | 109.5° |
| CAZ | CAG | OAK | 121.1° | 120.0° |
| CAG | CAZ | HAZ | 109.5° | 109.5° |
| CAG | CAZ | HAZA | 109.5° | 109.4° |
| CAG | CAZ | HAZB | 109.4° | 109.5° |
| HAZ | CAZ | HAZA | 109.5° | 109.4° |
| HAZ | CAZ | HAZB | 109.5° | 109.5° |
| HAZA | CAZ | HAZB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | O5 | C2 | 121.4° | 120.0° |
| S | C1 | O5 | H1 | 119.7° | 120.1° |
| S | C1 | C2 | H1 | 119.8° | 120.1° |
| S | C1 | C2 | C3 | 89.0° | 177.6° |
| S | C1 | C2 | O2 | 147.1° | 62.5° |
| S | C1 | C2 | H2 | 28.0° | 57.6° |
| S | C1 | O5 | C5 | 150.0° | 178.9° |
| HS | S | C1 | O5 | 2.1° | 60.1° |
| HS | S | C1 | C2 | 125.0° | 180.0° |
| HS | S | C1 | H1 | 115.9° | 60.0° |
| O5 | C1 | C2 | H1 | 118.0° | 119.9° |
| O5 | C1 | C2 | C3 | 33.3° | 57.6° |
| O5 | C1 | C2 | O2 | 90.7° | 177.5° |
| O5 | C1 | C2 | H2 | 150.2° | 62.4° |
| C1 | O5 | C5 | C4 | 60.5° | 61.2° |
| C1 | O5 | C5 | C6 | 172.4° | 178.9° |
| C1 | O5 | C5 | H5 | 56.1° | 58.9° |
| C1 | C2 | C3 | O2 | 120.3° | 119.9° |
| C1 | C2 | C3 | H2 | 120.9° | 120.0° |
| C1 | C2 | O2 | H2 | 121.1° | 120.1° |
| C1 | C2 | O2 | CAY | 175.8° | 90.0° |
| C1 | C2 | C3 | O3 | 58.4° | 177.0° |
| C1 | C2 | C3 | C4 | 64.4° | 57.0° |
| C1 | C2 | C3 | H3 | 176.7° | 62.9° |
| C2 | C1 | O5 | C5 | 28.6° | 61.2° |
| H1 | C1 | C2 | C3 | 151.3° | 62.4° |
| H1 | C1 | C2 | O2 | 27.3° | 57.6° |
| H1 | C1 | C2 | H2 | 91.7° | 177.6° |
| H1 | C1 | O5 | C5 | 90.3° | 58.8° |
| C3 | C2 | O2 | H2 | 116.9° | 120.2° |
| C3 | C2 | O2 | CAY | 62.2° | 150.3° |
| C2 | C3 | O3 | C4 | 121.5° | 119.6° |
| C2 | C3 | O3 | H3 | 119.6° | 120.1° |
| C2 | C3 | C4 | H3 | 119.7° | 119.8° |
| C2 | C3 | O3 | CAG | 133.3° | 90.0° |
| C2 | C3 | C4 | C5 | 33.1° | 57.0° |
| C2 | C3 | C4 | O4 | 88.0° | 176.9° |
| C2 | C3 | C4 | H4 | 152.2° | 63.0° |
| O2 | C2 | C3 | O3 | 178.7° | 63.1° |
| O2 | C2 | C3 | C4 | 55.9° | 176.9° |
| O2 | C2 | C3 | H3 | 63.1° | 57.0° |
| C2 | O2 | CAY | CAF | 160.1° | 180.0° |
| C2 | O2 | CAY | OAJ | 20.2° | 0.0° |
| H2 | C2 | O2 | CAY | 54.7° | 30.1° |
| H2 | C2 | C3 | O3 | 62.5° | 57.0° |
| H2 | C2 | C3 | C4 | 174.7° | 63.0° |
| H2 | C2 | C3 | H3 | 55.7° | 177.1° |
| O2 | CAY | CAF | OAJ | 179.7° | 180.0° |
| O2 | CAY | CAF | HAF | 129.6° | 0.0° |
| O2 | CAY | CAF | HAFA | 110.3° | 120.0° |
| O2 | CAY | CAF | HAFB | 9.6° | 120.0° |
| O3 | C3 | C4 | H3 | 118.3° | 120.2° |
| O3 | C3 | C4 | C5 | 88.9° | 176.9° |
| O3 | C3 | C4 | O4 | 149.9° | 63.2° |
| O3 | C3 | C4 | H4 | 30.1° | 56.9° |
| C3 | O3 | CAG | CAZ | 104.9° | 180.0° |
| C3 | O3 | CAG | OAK | 76.5° | 0.1° |
| C4 | C3 | O3 | CAG | 105.2° | 150.4° |
| C3 | C4 | C5 | O4 | 122.3° | 119.9° |
| C3 | C4 | C5 | H4 | 117.8° | 119.9° |
| C3 | C4 | O4 | H4 | 117.8° | 120.1° |
| C3 | C4 | O4 | CAX | 72.3° | 150.0° |
| C3 | C4 | C5 | C6 | 152.1° | 177.6° |
| C3 | C4 | C5 | O5 | 25.0° | 57.6° |
| C3 | C4 | C5 | H5 | 91.6° | 62.4° |
| H3 | C3 | O3 | CAG | 13.6° | 30.1° |
| H3 | C3 | C4 | C5 | 152.8° | 62.8° |
| H3 | C3 | C4 | O4 | 31.7° | 57.0° |
| H3 | C3 | C4 | H4 | 88.1° | 177.1° |
| O3 | CAG | CAZ | OAK | 178.6° | 180.0° |
| O3 | CAG | CAZ | HAZ | 35.9° | 90.0° |
| O3 | CAG | CAZ | HAZA | 84.0° | 150.0° |
| O3 | CAG | CAZ | HAZB | 155.9° | 30.0° |
| C5 | C4 | O4 | H4 | 119.2° | 120.2° |
| C5 | C4 | O4 | CAX | 164.7° | 90.3° |
| C4 | C5 | C6 | O5 | 127.0° | 119.9° |
| C4 | C5 | C6 | H5 | 116.5° | 120.1° |
| C4 | C5 | O5 | H5 | 116.6° | 120.1° |
| C4 | C5 | C6 | O6 | 56.0° | 175.0° |
| C4 | C5 | C6 | H61 | 176.0° | 55.1° |
| C4 | C5 | C6 | H62 | 62.4° | 64.9° |
| O4 | C4 | C5 | C6 | 85.5° | 62.5° |
| O4 | C4 | C5 | O5 | 147.3° | 177.5° |
| O4 | C4 | C5 | H5 | 30.8° | 57.5° |
| C4 | O4 | CAX | CAE | 122.6° | 180.0° |
| C4 | O4 | CAX | OAI | 57.1° | 0.0° |
| H4 | C4 | O4 | CAX | 45.5° | 29.9° |
| H4 | C4 | C5 | C6 | 34.3° | 57.6° |
| H4 | C4 | C5 | O5 | 92.8° | 62.3° |
| H4 | C4 | C5 | H5 | 150.6° | 177.6° |
| O4 | CAX | CAE | OAI | 179.7° | 179.9° |
| O4 | CAX | CAE | HAE | 179.0° | 90.0° |
| O4 | CAX | CAE | HAEA | 59.0° | 150.0° |
| O4 | CAX | CAE | HAEB | 61.0° | 30.1° |
| C6 | C5 | O5 | H5 | 116.3° | 120.0° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 118.4° | 120.1° |
| C5 | C6 | H61 | H62 | 118.5° | 120.0° |
| C5 | C6 | O6 | CAW | 155.3° | 180.0° |
| O5 | C5 | C6 | O6 | 71.0° | 65.1° |
| O5 | C5 | C6 | H61 | 49.0° | 175.0° |
| O5 | C5 | C6 | H62 | 170.6° | 55.0° |
| H5 | C5 | C6 | O6 | 172.5° | 54.9° |
| H5 | C5 | C6 | H61 | 67.5° | 65.0° |
| H5 | C5 | C6 | H62 | 54.1° | 175.0° |
| O6 | C6 | H61 | H62 | 118.5° | 120.0° |
| C6 | O6 | CAW | CAD | 98.4° | 180.0° |
| C6 | O6 | CAW | OAH | 81.7° | 0.0° |
| H61 | C6 | O6 | CAW | 35.3° | 60.0° |
| H62 | C6 | O6 | CAW | 86.3° | 59.9° |
| O6 | CAW | CAD | OAH | 179.9° | 180.0° |
| O6 | CAW | CAD | HAD | 49.2° | 180.0° |
| O6 | CAW | CAD | HADA | 169.2° | 60.1° |
| O6 | CAW | CAD | HADB | 70.8° | 60.0° |
| CAW | CAD | HAD | HADA | 120.0° | 119.9° |
| CAW | CAD | HAD | HADB | 120.0° | 120.0° |
| CAW | CAD | HADA | HADB | 120.0° | 120.1° |
| HAD | CAD | HADA | HADB | 120.0° | 120.0° |
| HAD | CAD | CAW | OAH | 130.9° | 0.0° |
| HADA | CAD | CAW | OAH | 10.9° | 120.0° |
| HADB | CAD | CAW | OAH | 109.1° | 120.0° |
| CAX | CAE | HAE | HAEA | 120.0° | 120.0° |
| CAX | CAE | HAE | HAEB | 120.0° | 120.0° |
| CAX | CAE | HAEA | HAEB | 120.0° | 119.9° |
| HAE | CAE | HAEA | HAEB | 120.0° | 120.0° |
| HAE | CAE | CAX | OAI | 1.3° | 90.0° |
| HAEA | CAE | CAX | OAI | 121.3° | 30.1° |
| HAEB | CAE | CAX | OAI | 118.7° | 150.0° |
| CAY | CAF | HAF | HAFA | 120.0° | 120.0° |
| CAY | CAF | HAF | HAFB | 120.0° | 120.1° |
| CAY | CAF | HAFA | HAFB | 120.0° | 120.1° |
| HAF | CAF | HAFA | HAFB | 120.0° | 119.9° |
| HAF | CAF | CAY | OAJ | 50.1° | 179.9° |
| HAFA | CAF | CAY | OAJ | 70.0° | 60.0° |
| HAFB | CAF | CAY | OAJ | 170.1° | 60.0° |
| CAG | CAZ | HAZ | HAZA | 120.0° | 120.0° |
| CAG | CAZ | HAZ | HAZB | 120.0° | 120.1° |
| CAG | CAZ | HAZA | HAZB | 120.0° | 120.0° |
| OAK | CAG | CAZ | HAZ | 142.6° | 90.0° |
| OAK | CAG | CAZ | HAZA | 97.4° | 29.9° |
| OAK | CAG | CAZ | HAZB | 22.6° | 149.9° |
| HAZ | CAZ | HAZA | HAZB | 120.0° | 120.0° |
