TSA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| C1 | C6 | sing | 1.54Å | 1.55Å | |
| C1 | C9 | sing | 1.54Å | 1.56Å | |
| C1 | C10 | sing | 1.51Å | 1.55Å | |
| C2 | C3 | doub | 1.29Å | 1.37Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.50Å | 1.53Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | O5 | sing | 1.43Å | 1.39Å | |
| C4 | C5 | sing | 1.52Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C5 | O7 | sing | 1.41Å | 1.41Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O7 | C8 | sing | 1.42Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C8 | C11 | sing | 1.51Å | 1.56Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | O1 | doub | 1.21Å | 1.24Å | |
| C10 | O2 | sing | 1.34Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C11 | O3 | doub | 1.21Å | 1.25Å | |
| C11 | O4 | sing | 1.34Å | 1.25Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 104.9° | 108.3° |
| C2 | C1 | C9 | 116.2° | 106.9° |
| C2 | C1 | C10 | 110.8° | 111.3° |
| C1 | C2 | C3 | 123.9° | 122.9° |
| C1 | C2 | H2 | 125.1° | 118.6° |
| C6 | C1 | C9 | 107.8° | 106.8° |
| C6 | C1 | C10 | 114.6° | 111.3° |
| C1 | C6 | C5 | 108.8° | 107.7° |
| C1 | C6 | H61 | 112.5° | 109.8° |
| C1 | C6 | H62 | 112.5° | 109.8° |
| C9 | C1 | C10 | 102.9° | 112.0° |
| C1 | C9 | C8 | 110.6° | 106.5° |
| C1 | C9 | H91 | 111.8° | 111.8° |
| C1 | C9 | H92 | 111.8° | 108.8° |
| C1 | C10 | O1 | 118.2° | 120.0° |
| C1 | C10 | O2 | 119.6° | 120.0° |
| C3 | C2 | H2 | 111.0° | 118.5° |
| C2 | C3 | C4 | 123.7° | 124.9° |
| C2 | C3 | H3 | 112.5° | 117.6° |
| C4 | C3 | H3 | 123.8° | 117.5° |
| C3 | C4 | O5 | 107.4° | 109.1° |
| C3 | C4 | C5 | 111.7° | 111.6° |
| C3 | C4 | H4 | 108.5° | 109.0° |
| O5 | C4 | C5 | 106.6° | 109.0° |
| O5 | C4 | H4 | 113.4° | 109.1° |
| C4 | O5 | HO5 | 107.4° | 106.8° |
| C5 | C4 | H4 | 109.2° | 109.0° |
| C4 | C5 | C6 | 113.2° | 109.9° |
| C4 | C5 | O7 | 110.3° | 112.1° |
| C4 | C5 | H5 | 105.8° | 107.5° |
| C6 | C5 | O7 | 107.7° | 112.0° |
| C6 | C5 | H5 | 108.4° | 107.5° |
| C5 | C6 | H61 | 112.4° | 109.8° |
| C5 | C6 | H62 | 112.4° | 109.8° |
| O7 | C5 | H5 | 111.4° | 107.6° |
| C5 | O7 | C8 | 124.9° | 110.1° |
| H61 | C6 | H62 | 97.9° | 109.8° |
| O7 | C8 | C9 | 113.7° | 109.2° |
| O7 | C8 | C11 | 112.0° | 109.4° |
| O7 | C8 | H8 | 105.7° | 109.4° |
| C9 | C8 | C11 | 112.4° | 110.8° |
| C9 | C8 | H8 | 105.2° | 108.6° |
| C8 | C9 | H91 | 111.8° | 109.8° |
| C8 | C9 | H92 | 111.8° | 109.9° |
| C11 | C8 | H8 | 107.2° | 109.4° |
| C8 | C11 | O3 | 118.3° | 120.0° |
| C8 | C11 | O4 | 119.5° | 119.9° |
| H91 | C9 | H92 | 98.6° | 110.0° |
| O1 | C10 | O2 | 122.1° | 120.0° |
| C10 | O2 | HO2 | 119.5° | 120.0° |
| O3 | C11 | O4 | 122.2° | 120.1° |
| C11 | O4 | HO4 | 119.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C9 | 124.4° | 114.8° |
| C2 | C1 | C6 | C10 | 121.7° | 122.7° |
| C2 | C1 | C9 | C10 | 121.3° | 122.2° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 5.2° | 1.5° |
| C1 | C2 | C3 | H3 | 174.8° | 178.6° |
| C2 | C1 | C6 | C5 | 59.0° | 56.4° |
| C2 | C1 | C6 | H61 | 66.3° | 63.1° |
| C2 | C1 | C6 | H62 | 175.7° | 176.0° |
| C2 | C1 | C9 | C8 | 62.0° | 54.1° |
| C2 | C1 | C9 | H91 | 172.8° | 174.1° |
| C2 | C1 | C9 | H92 | 63.3° | 64.3° |
| C2 | C1 | C10 | O1 | 137.1° | 119.9° |
| C2 | C1 | C10 | O2 | 47.4° | 59.9° |
| C6 | C1 | C9 | C10 | 121.4° | 122.0° |
| C6 | C1 | C2 | C3 | 32.7° | 25.8° |
| C6 | C1 | C2 | H2 | 147.3° | 154.3° |
| C1 | C6 | C5 | C4 | 64.6° | 66.3° |
| C1 | C6 | C5 | H61 | 125.3° | 119.6° |
| C1 | C6 | C5 | H62 | 125.3° | 119.6° |
| C1 | C6 | C5 | O7 | 57.7° | 59.0° |
| C1 | C6 | C5 | H5 | 178.4° | 177.0° |
| C1 | C6 | H61 | H62 | 118.4° | 120.9° |
| C6 | C1 | C9 | C8 | 55.3° | 61.7° |
| C6 | C1 | C9 | H91 | 69.9° | 58.3° |
| C6 | C1 | C9 | H92 | 179.4° | 180.0° |
| C6 | C1 | C10 | O1 | 18.7° | 1.0° |
| C6 | C1 | C10 | O2 | 165.8° | 179.1° |
| C9 | C1 | C2 | C3 | 86.2° | 89.0° |
| C9 | C1 | C2 | H2 | 93.8° | 91.0° |
| C9 | C1 | C6 | C5 | 65.4° | 58.4° |
| C9 | C1 | C6 | H61 | 169.3° | 177.9° |
| C9 | C1 | C6 | H62 | 59.9° | 61.2° |
| C1 | C9 | C8 | O7 | 39.5° | 65.0° |
| C1 | C9 | C8 | H91 | 125.2° | 121.3° |
| C1 | C9 | C8 | H92 | 125.3° | 117.7° |
| C1 | C9 | C8 | C11 | 89.0° | 55.6° |
| C1 | C9 | C8 | H8 | 154.7° | 175.8° |
| C1 | C9 | H91 | H92 | 117.7° | 121.0° |
| C9 | C1 | C10 | O1 | 98.0° | 120.5° |
| C9 | C1 | C10 | O2 | 77.5° | 59.7° |
| C10 | C1 | C2 | C3 | 156.8° | 148.4° |
| C10 | C1 | C2 | H2 | 23.1° | 31.7° |
| C10 | C1 | C6 | C5 | 179.3° | 179.1° |
| C10 | C1 | C6 | H61 | 55.4° | 59.6° |
| C10 | C1 | C6 | H62 | 54.0° | 61.3° |
| C10 | C1 | C9 | C8 | 176.8° | 176.3° |
| C10 | C1 | C9 | H91 | 51.5° | 63.7° |
| C10 | C1 | C9 | H92 | 58.0° | 57.9° |
| C1 | C10 | O1 | O2 | 175.4° | 179.8° |
| C1 | C10 | O2 | HO2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | O5 | 111.6° | 111.5° |
| C2 | C3 | C4 | C5 | 4.9° | 9.0° |
| C2 | C3 | C4 | H4 | 125.4° | 129.5° |
| H2 | C2 | C3 | C4 | 174.8° | 178.5° |
| H2 | C2 | C3 | H3 | 5.2° | 1.3° |
| C3 | C4 | O5 | C5 | 119.8° | 122.1° |
| C3 | C4 | O5 | H4 | 119.9° | 119.0° |
| C3 | C4 | C5 | H4 | 120.1° | 120.5° |
| C3 | C4 | O5 | HO5 | 179.9° | 59.0° |
| C3 | C4 | C5 | C6 | 34.0° | 41.1° |
| C3 | C4 | C5 | O7 | 86.9° | 84.2° |
| C3 | C4 | C5 | H5 | 152.5° | 157.8° |
| H3 | C3 | C4 | O5 | 68.4° | 68.3° |
| H3 | C3 | C4 | C5 | 175.1° | 171.1° |
| H3 | C3 | C4 | H4 | 54.6° | 50.6° |
| O5 | C4 | C5 | H4 | 122.9° | 119.0° |
| O5 | C4 | C5 | C6 | 83.0° | 79.5° |
| O5 | C4 | C5 | O7 | 156.2° | 155.3° |
| O5 | C4 | C5 | H5 | 35.5° | 37.3° |
| C5 | C4 | O5 | HO5 | 60.1° | 179.0° |
| C4 | C5 | C6 | O7 | 122.3° | 125.3° |
| C4 | C5 | C6 | H5 | 117.0° | 116.7° |
| C4 | C5 | O7 | H5 | 117.2° | 117.9° |
| C4 | C5 | C6 | H61 | 60.7° | 53.3° |
| C4 | C5 | C6 | H62 | 170.1° | 174.1° |
| C4 | C5 | O7 | C8 | 78.2° | 62.0° |
| H4 | C4 | O5 | HO5 | 60.1° | 60.0° |
| H4 | C4 | C5 | C6 | 154.1° | 161.6° |
| H4 | C4 | C5 | O7 | 33.2° | 36.3° |
| H4 | C4 | C5 | H5 | 87.4° | 81.7° |
| C6 | C5 | O7 | H5 | 118.8° | 118.0° |
| C5 | C6 | H61 | H62 | 118.3° | 120.9° |
| C6 | C5 | O7 | C8 | 45.8° | 62.1° |
| O7 | C5 | C6 | H61 | 177.0° | 178.6° |
| O7 | C5 | C6 | H62 | 67.6° | 60.6° |
| C5 | O7 | C8 | C9 | 37.7° | 64.7° |
| C5 | O7 | C8 | C11 | 91.0° | 56.7° |
| C5 | O7 | C8 | H8 | 152.6° | 176.5° |
| H5 | C5 | C6 | H61 | 56.3° | 63.4° |
| H5 | C5 | C6 | H62 | 53.1° | 57.4° |
| H5 | C5 | O7 | C8 | 164.6° | 179.9° |
| O7 | C8 | C9 | C11 | 128.5° | 120.5° |
| O7 | C8 | C9 | H8 | 115.2° | 119.3° |
| O7 | C8 | C11 | H8 | 115.5° | 119.8° |
| O7 | C8 | C9 | H91 | 85.7° | 56.3° |
| O7 | C8 | C9 | H92 | 164.8° | 177.4° |
| O7 | C8 | C11 | O3 | 162.4° | 33.0° |
| O7 | C8 | C11 | O4 | 14.9° | 147.2° |
| C9 | C8 | C11 | H8 | 115.2° | 119.8° |
| C8 | C9 | H91 | H92 | 117.7° | 121.0° |
| C9 | C8 | C11 | O3 | 33.1° | 153.4° |
| C9 | C8 | C11 | O4 | 144.2° | 26.8° |
| C11 | C8 | C9 | H91 | 145.8° | 176.8° |
| C11 | C8 | C9 | H92 | 36.3° | 62.1° |
| C8 | C11 | O3 | O4 | 177.2° | 179.9° |
| C8 | C11 | O4 | HO4 | 180.0° | 180.0° |
| H8 | C8 | C9 | H91 | 29.4° | 63.0° |
| H8 | C8 | C9 | H92 | 80.0° | 58.1° |
| H8 | C8 | C11 | O3 | 82.1° | 86.9° |
| H8 | C8 | C11 | O4 | 100.6° | 93.0° |
| O1 | C10 | O2 | HO2 | 4.7° | 0.1° |
| O3 | C11 | O4 | HO4 | 2.9° | 0.1° |
