TGA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| O5 | C1 | sing | 1.43Å | 1.45Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | S15 | sing | 1.81Å | 1.84Å | |
| S15 | H | sing | 1.34Å | 1.30Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | 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 | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C3 | 109.7° | 109.5° |
| O2 | C2 | C1 | 109.4° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C2 | H2 | 109.7° | 109.5° |
| C3 | C2 | C1 | 110.6° | 109.2° |
| C2 | C3 | O3 | 110.2° | 109.6° |
| C2 | C3 | C4 | 111.2° | 109.1° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| C2 | C3 | H3 | 108.0° | 109.6° |
| C2 | C1 | O5 | 111.0° | 109.4° |
| C2 | C1 | O1 | 110.7° | 109.5° |
| C1 | C2 | H2 | 108.8° | 109.6° |
| C2 | C1 | H1 | 107.6° | 109.5° |
| O3 | C3 | C4 | 109.9° | 109.5° |
| O3 | C3 | H3 | 109.2° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 110.0° | 109.5° |
| C3 | C4 | C5 | 110.3° | 109.2° |
| C4 | C3 | H3 | 108.2° | 109.6° |
| C3 | C4 | H4 | 108.5° | 109.6° |
| O4 | C4 | C5 | 109.4° | 109.5° |
| O4 | C4 | H4 | 109.5° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | C6 | 113.9° | 109.5° |
| C4 | C5 | O5 | 107.6° | 109.4° |
| C5 | C4 | H4 | 109.2° | 109.6° |
| C4 | C5 | H5 | 109.7° | 109.5° |
| C6 | C5 | O5 | 114.6° | 109.5° |
| C5 | C6 | O6 | 111.9° | 109.5° |
| C6 | C5 | H5 | 101.9° | 109.5° |
| C5 | C6 | H61 | 108.7° | 109.5° |
| C5 | C6 | H62 | 108.1° | 109.5° |
| C5 | O5 | C1 | 109.7° | 114.1° |
| O5 | C5 | H5 | 108.9° | 109.5° |
| O6 | C6 | H61 | 108.7° | 109.4° |
| O6 | C6 | H62 | 108.1° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.1° |
| O5 | C1 | O1 | 109.4° | 109.5° |
| O5 | C1 | H1 | 108.9° | 109.5° |
| C1 | O1 | C13 | 108.9° | 114.0° |
| O1 | C1 | H1 | 109.2° | 109.5° |
| O1 | C13 | C14 | 109.8° | 109.5° |
| O1 | C13 | H131 | 109.4° | 109.5° |
| O1 | C13 | H132 | 109.3° | 109.4° |
| C13 | C14 | S15 | 114.4° | 109.5° |
| C14 | C13 | H131 | 109.4° | 109.5° |
| C14 | C13 | H132 | 109.3° | 109.5° |
| C13 | C14 | H141 | 107.9° | 109.5° |
| C13 | C14 | H142 | 106.7° | 109.5° |
| C14 | S15 | H | 109.5° | 103.0° |
| S15 | C14 | H141 | 107.9° | 109.4° |
| S15 | C14 | H142 | 106.7° | 109.5° |
| H61 | C6 | H62 | 111.4° | 109.5° |
| H131 | C13 | H132 | 109.7° | 109.5° |
| H141 | C14 | H142 | 113.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C3 | C1 | 120.9° | 119.9° |
| O2 | C2 | C3 | H2 | 119.9° | 120.1° |
| O2 | C2 | C1 | H2 | 119.9° | 120.1° |
| O2 | C2 | C3 | O3 | 70.1° | 63.3° |
| O2 | C2 | C3 | C4 | 167.7° | 176.9° |
| O2 | C2 | C1 | O5 | 174.1° | 177.5° |
| O2 | C2 | C1 | O1 | 64.2° | 62.5° |
| O2 | C2 | C3 | H3 | 49.1° | 57.0° |
| O2 | C2 | C1 | H1 | 55.0° | 57.6° |
| C3 | C2 | C1 | H2 | 119.1° | 119.9° |
| C2 | C3 | O3 | C4 | 122.9° | 119.6° |
| C2 | C3 | O3 | H3 | 118.5° | 120.2° |
| C2 | C3 | C4 | H3 | 118.4° | 119.9° |
| C2 | C3 | C4 | O4 | 69.1° | 62.9° |
| C2 | C3 | C4 | C5 | 51.6° | 57.0° |
| C3 | C2 | C1 | O5 | 53.0° | 57.6° |
| C3 | C2 | C1 | O1 | 174.7° | 177.6° |
| C3 | C2 | O2 | HO2 | 164.7° | 180.0° |
| C3 | C2 | C1 | H1 | 66.0° | 62.4° |
| C2 | C3 | O3 | HO3 | 55.8° | 60.0° |
| C2 | C3 | C4 | H4 | 171.2° | 177.0° |
| C1 | C2 | C3 | O3 | 169.0° | 176.8° |
| C1 | C2 | C3 | C4 | 46.9° | 57.0° |
| C2 | C1 | O5 | C5 | 65.0° | 61.2° |
| C2 | C1 | O5 | O1 | 122.4° | 120.0° |
| C2 | C1 | O5 | H1 | 118.3° | 120.0° |
| C2 | C1 | O1 | H1 | 118.3° | 120.0° |
| C2 | C1 | O1 | C13 | 179.4° | 175.0° |
| C1 | C2 | O2 | HO2 | 73.7° | 60.3° |
| C1 | C2 | C3 | H3 | 71.7° | 62.9° |
| O3 | C3 | C4 | H3 | 119.2° | 120.2° |
| O3 | C3 | C4 | O4 | 53.3° | 57.0° |
| O3 | C3 | C4 | C5 | 173.9° | 176.8° |
| O3 | C3 | C2 | H2 | 49.8° | 56.9° |
| O3 | C3 | C4 | H4 | 66.5° | 63.2° |
| C3 | C4 | O4 | C5 | 121.2° | 119.7° |
| C3 | C4 | O4 | H4 | 119.2° | 120.2° |
| C3 | C4 | C5 | H4 | 119.2° | 120.0° |
| C3 | C4 | C5 | C6 | 170.2° | 177.6° |
| C3 | C4 | C5 | O5 | 61.6° | 57.6° |
| C4 | C3 | C2 | H2 | 72.4° | 63.0° |
| C4 | C3 | O3 | HO3 | 67.1° | 179.6° |
| C3 | C4 | O4 | HO4 | 119.3° | 60.0° |
| C3 | C4 | C5 | H5 | 56.7° | 62.4° |
| O4 | C4 | C5 | H4 | 119.8° | 120.1° |
| O4 | C4 | C5 | C6 | 68.7° | 57.7° |
| O4 | C4 | C5 | O5 | 59.4° | 62.3° |
| O4 | C4 | C3 | H3 | 172.5° | 177.2° |
| O4 | C4 | C5 | H5 | 177.8° | 177.7° |
| C4 | C5 | C6 | O5 | 124.4° | 120.0° |
| C4 | C5 | C6 | H5 | 118.1° | 120.1° |
| C4 | C5 | O5 | H5 | 118.9° | 120.0° |
| C4 | C5 | C6 | O6 | 97.4° | 175.0° |
| C4 | C5 | O5 | C1 | 68.4° | 61.2° |
| C5 | C4 | C3 | H3 | 66.8° | 63.0° |
| C5 | C4 | O4 | HO4 | 1.9° | 179.7° |
| C4 | C5 | C6 | H61 | 142.6° | 55.0° |
| C4 | C5 | C6 | H62 | 21.5° | 65.0° |
| C6 | C5 | O5 | H5 | 113.4° | 120.0° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 119.0° | 120.0° |
| C6 | C5 | O5 | C1 | 163.9° | 178.8° |
| C6 | C5 | C4 | H4 | 51.1° | 62.4° |
| C5 | C6 | H61 | H62 | 119.0° | 120.0° |
| C5 | C6 | O6 | HO6 | 156.3° | 180.0° |
| O5 | C5 | C6 | O6 | 27.0° | 65.1° |
| C5 | O5 | C1 | O1 | 172.5° | 178.9° |
| C5 | O5 | C1 | H1 | 53.2° | 58.8° |
| O5 | C5 | C4 | H4 | 179.2° | 177.6° |
| O5 | C5 | C6 | H61 | 93.0° | 175.0° |
| O5 | C5 | C6 | H62 | 146.0° | 54.9° |
| O6 | C6 | C5 | H5 | 144.5° | 54.9° |
| O6 | C6 | H61 | H62 | 119.0° | 120.0° |
| O5 | C1 | O1 | H1 | 119.1° | 120.0° |
| O5 | C1 | O1 | C13 | 58.0° | 65.1° |
| O5 | C1 | C2 | H2 | 66.0° | 62.3° |
| C1 | O5 | C5 | H5 | 50.5° | 58.8° |
| C1 | O1 | C13 | C14 | 138.8° | 180.0° |
| O1 | C1 | C2 | H2 | 55.7° | 57.6° |
| C1 | O1 | C13 | H131 | 101.2° | 59.9° |
| C1 | O1 | C13 | H132 | 18.9° | 60.0° |
| O1 | C13 | C14 | H131 | 120.0° | 120.0° |
| O1 | C13 | C14 | H132 | 119.9° | 120.0° |
| O1 | C13 | C14 | S15 | 115.5° | 180.0° |
| C13 | O1 | C1 | H1 | 61.1° | 54.9° |
| O1 | C13 | H131 | H132 | 119.8° | 119.9° |
| O1 | C13 | C14 | H141 | 124.5° | 60.0° |
| O1 | C13 | C14 | H142 | 2.3° | 60.0° |
| C13 | C14 | S15 | H141 | 120.0° | 120.0° |
| C13 | C14 | S15 | H142 | 117.8° | 120.0° |
| C13 | C14 | S15 | H | 164.8° | 180.0° |
| C14 | C13 | H131 | H132 | 119.9° | 120.0° |
| C13 | C14 | H141 | H142 | 118.0° | 120.1° |
| S15 | C14 | C13 | H131 | 4.5° | 60.0° |
| S15 | C14 | C13 | H132 | 124.6° | 60.0° |
| S15 | C14 | H141 | H142 | 118.0° | 120.0° |
| H | S15 | C14 | H141 | 44.8° | 60.0° |
| H | S15 | C14 | H142 | 77.4° | 60.0° |
| HO2 | O2 | C2 | H2 | 45.6° | 59.8° |
| H2 | C2 | C3 | H3 | 169.0° | 177.1° |
| H2 | C2 | C1 | H1 | 174.9° | 177.7° |
| H3 | C3 | O3 | HO3 | 174.2° | 60.2° |
| H3 | C3 | C4 | H4 | 52.8° | 57.0° |
| H4 | C4 | O4 | HO4 | 121.5° | 60.2° |
| H4 | C4 | C5 | H5 | 62.4° | 57.6° |
| H5 | C5 | C6 | H61 | 24.5° | 65.1° |
| H5 | C5 | C6 | H62 | 96.6° | 174.9° |
| H61 | C6 | O6 | HO6 | 83.7° | 60.0° |
| H62 | C6 | O6 | HO6 | 37.3° | 59.9° |
| H131 | C13 | C14 | H141 | 115.5° | 180.0° |
| H131 | C13 | C14 | H142 | 122.3° | 60.0° |
| H132 | C13 | C14 | H141 | 4.6° | 59.9° |
| H132 | C13 | C14 | H142 | 117.6° | 180.0° |
