TLW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C1 | doub | 1.21Å | 1.26Å | |
| O12 | C1 | sing | 1.34Å | 1.26Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.40Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.40Å | |
| C2 | O6 | sing | 1.43Å | 1.40Å | |
| C6 | O6 | sing | 1.43Å | 1.40Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| O7 | C7 | sing | 1.43Å | 1.40Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | O8 | sing | 1.43Å | 1.40Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| O12 | H2 | sing | 0.97Å | 0.95Å | |
| O4 | H3 | sing | 0.97Å | 0.95Å | |
| O5 | H8 | sing | 0.97Å | 0.95Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C1 | O12 | 120.0° | 120.0° |
| O11 | C1 | C2 | 120.0° | 120.0° |
| O12 | C1 | C2 | 120.0° | 120.0° |
| C1 | O12 | H2 | 109.5° | 117.0° |
| C1 | C2 | C3 | 123.2° | 109.5° |
| C1 | C2 | O6 | 122.8° | 109.5° |
| C1 | C2 | H1 | 94.6° | 109.5° |
| C4 | C3 | C2 | 108.1° | 109.2° |
| C3 | C4 | C5 | 109.8° | 109.0° |
| C3 | C4 | O4 | 109.4° | 109.6° |
| C4 | C3 | H31 | 109.8° | 109.5° |
| C4 | C3 | H32 | 109.8° | 109.5° |
| C3 | C4 | H4 | 108.8° | 109.6° |
| C3 | C2 | O6 | 112.0° | 109.5° |
| C3 | C2 | H1 | 94.6° | 109.5° |
| C2 | C3 | H31 | 109.8° | 109.5° |
| C2 | C3 | H32 | 109.8° | 109.5° |
| C4 | C5 | O5 | 109.0° | 109.5° |
| C4 | C5 | C6 | 110.7° | 109.2° |
| C5 | C4 | O4 | 109.6° | 109.5° |
| C5 | C4 | H4 | 108.7° | 109.6° |
| C4 | C5 | H5 | 108.5° | 109.5° |
| O5 | C5 | C6 | 109.9° | 109.5° |
| O5 | C5 | H5 | 110.3° | 109.5° |
| C5 | O5 | H8 | 109.5° | 114.0° |
| C5 | C6 | O6 | 111.0° | 109.4° |
| C5 | C6 | C7 | 110.6° | 109.5° |
| C6 | C5 | H5 | 108.4° | 109.5° |
| C5 | C6 | H6 | 108.3° | 109.5° |
| O4 | C4 | H4 | 110.5° | 109.5° |
| C4 | O4 | H3 | 109.5° | 114.0° |
| C2 | O6 | C6 | 111.0° | 114.1° |
| O6 | C2 | H1 | 95.0° | 109.5° |
| O6 | C6 | C7 | 108.4° | 109.5° |
| O6 | C6 | H6 | 110.1° | 109.5° |
| C6 | C7 | O7 | 109.5° | 109.4° |
| C6 | C7 | C8 | 109.4° | 109.4° |
| C7 | C6 | H6 | 108.4° | 109.5° |
| C6 | C7 | H7 | 108.9° | 109.5° |
| O7 | C7 | C8 | 109.2° | 109.5° |
| O7 | C7 | H7 | 110.7° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C7 | C8 | O8 | 109.5° | 109.4° |
| C8 | C7 | H7 | 108.9° | 109.5° |
| C7 | C8 | H81 | 109.5° | 109.4° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| O8 | C8 | H81 | 109.5° | 109.5° |
| O8 | C8 | H82 | 109.5° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| H31 | C3 | H32 | 109.4° | 109.6° |
| H81 | C8 | H82 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C1 | O12 | C2 | 180.0° | 179.8° |
| O11 | C1 | C2 | C3 | 27.4° | 115.0° |
| O11 | C1 | C2 | O6 | 135.1° | 5.0° |
| O11 | C1 | C2 | H1 | 125.9° | 125.1° |
| O11 | C1 | O12 | H2 | 0.0° | 0.3° |
| O12 | C1 | C2 | C3 | 152.6° | 64.8° |
| O12 | C1 | C2 | O6 | 44.9° | 175.2° |
| O12 | C1 | C2 | H1 | 54.1° | 55.2° |
| C1 | C2 | C3 | C4 | 156.5° | 177.6° |
| C1 | C2 | C3 | O6 | 164.2° | 120.0° |
| C1 | C2 | C3 | H1 | 98.5° | 120.0° |
| C1 | C2 | O6 | H1 | 98.7° | 120.0° |
| C1 | C2 | O6 | C6 | 121.4° | 178.9° |
| C1 | C2 | C3 | H31 | 83.7° | 62.5° |
| C1 | C2 | C3 | H32 | 36.7° | 57.7° |
| C2 | C1 | O12 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H31 | 119.8° | 119.9° |
| C4 | C3 | C2 | H32 | 119.8° | 119.9° |
| C3 | C4 | C5 | O4 | 120.2° | 119.9° |
| C3 | C4 | C5 | H4 | 118.9° | 119.9° |
| C3 | C4 | C5 | O5 | 178.2° | 62.9° |
| C3 | C4 | C5 | C6 | 60.7° | 57.0° |
| C3 | C4 | O4 | H4 | 119.8° | 120.2° |
| C4 | C3 | C2 | O6 | 39.3° | 57.6° |
| C4 | C3 | C2 | H1 | 58.0° | 62.4° |
| C4 | C3 | H31 | H32 | 120.6° | 120.2° |
| C3 | C4 | C5 | H5 | 58.1° | 176.9° |
| C3 | C4 | O4 | H3 | 180.0° | 60.0° |
| C2 | C3 | C4 | C5 | 24.7° | 57.0° |
| C2 | C3 | C4 | O4 | 95.6° | 176.8° |
| C3 | C2 | O6 | H1 | 97.0° | 120.0° |
| C3 | C2 | O6 | C6 | 74.3° | 61.2° |
| C2 | C3 | H31 | H32 | 120.6° | 120.2° |
| C2 | C3 | C4 | H4 | 143.5° | 63.0° |
| C4 | C5 | O5 | C6 | 121.5° | 119.7° |
| C4 | C5 | O5 | H5 | 119.0° | 120.2° |
| C4 | C5 | C6 | H5 | 118.9° | 119.9° |
| C5 | C4 | O4 | H4 | 119.8° | 120.2° |
| C4 | C5 | C6 | O6 | 30.6° | 57.6° |
| C4 | C5 | C6 | C7 | 89.8° | 177.6° |
| C5 | C4 | C3 | H31 | 144.5° | 176.8° |
| C5 | C4 | C3 | H32 | 95.1° | 62.9° |
| C4 | C5 | C6 | H6 | 151.6° | 62.3° |
| C5 | C4 | O4 | H3 | 59.5° | 179.5° |
| C4 | C5 | O5 | H8 | 180.0° | 60.0° |
| O5 | C5 | C6 | H5 | 120.6° | 120.2° |
| O5 | C5 | C4 | O4 | 61.5° | 57.0° |
| O5 | C5 | C6 | O6 | 151.0° | 62.3° |
| O5 | C5 | C6 | C7 | 30.7° | 57.7° |
| O5 | C5 | C4 | H4 | 59.3° | 177.1° |
| O5 | C5 | C6 | H6 | 88.0° | 177.7° |
| C6 | C5 | C4 | O4 | 59.5° | 176.9° |
| C5 | C6 | O6 | C2 | 34.0° | 61.2° |
| C5 | C6 | O6 | C7 | 121.7° | 119.9° |
| C5 | C6 | O6 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6 | 118.6° | 120.1° |
| C5 | C6 | C7 | O7 | 96.5° | 60.0° |
| C5 | C6 | C7 | C8 | 143.7° | 180.0° |
| C6 | C5 | C4 | H4 | 179.6° | 62.9° |
| C5 | C6 | C7 | H7 | 24.7° | 60.0° |
| C6 | C5 | O5 | H8 | 58.5° | 179.7° |
| O4 | C4 | C3 | H31 | 24.2° | 63.3° |
| O4 | C4 | C3 | H32 | 144.6° | 56.9° |
| O4 | C4 | C5 | H5 | 178.3° | 63.2° |
| C2 | O6 | C6 | C7 | 155.6° | 178.9° |
| O6 | C2 | C3 | H31 | 80.5° | 177.5° |
| O6 | C2 | C3 | H32 | 159.1° | 62.3° |
| C2 | O6 | C6 | H6 | 86.0° | 58.8° |
| O6 | C6 | C7 | H6 | 119.5° | 120.0° |
| O6 | C6 | C7 | O7 | 141.5° | 179.9° |
| O6 | C6 | C7 | C8 | 21.8° | 60.1° |
| C6 | O6 | C2 | H1 | 22.7° | 58.8° |
| O6 | C6 | C5 | H5 | 88.4° | 177.6° |
| O6 | C6 | C7 | H7 | 97.2° | 59.9° |
| C6 | C7 | O7 | C8 | 119.9° | 119.9° |
| C6 | C7 | O7 | H7 | 120.1° | 120.0° |
| C6 | C7 | C8 | H7 | 119.0° | 120.0° |
| C6 | C7 | C8 | O8 | 172.5° | 175.0° |
| C7 | C6 | C5 | H5 | 151.3° | 62.5° |
| C6 | C7 | C8 | H81 | 67.5° | 55.0° |
| C6 | C7 | C8 | H82 | 52.5° | 64.9° |
| C6 | C7 | O7 | HO7 | 180.0° | 60.0° |
| O7 | C7 | C8 | H7 | 121.1° | 120.1° |
| O7 | C7 | C8 | O8 | 52.6° | 65.0° |
| O7 | C7 | C6 | H6 | 22.1° | 60.0° |
| O7 | C7 | C8 | H81 | 172.6° | 175.0° |
| O7 | C7 | C8 | H82 | 67.4° | 55.0° |
| C7 | C8 | O8 | H81 | 120.0° | 120.0° |
| C7 | C8 | O8 | H82 | 120.0° | 120.1° |
| C8 | C7 | C6 | H6 | 97.7° | 59.9° |
| C7 | C8 | H81 | H82 | 120.0° | 120.0° |
| C8 | C7 | O7 | HO7 | 60.2° | 59.9° |
| C7 | C8 | O8 | HO8 | 180.0° | 179.9° |
| O8 | C8 | C7 | H7 | 68.5° | 55.0° |
| O8 | C8 | H81 | H82 | 120.0° | 120.0° |
| H1 | C2 | C3 | H31 | 177.8° | 57.5° |
| H1 | C2 | C3 | H32 | 61.8° | 177.7° |
| H31 | C3 | C4 | H4 | 96.7° | 56.9° |
| H32 | C3 | C4 | H4 | 23.7° | 177.1° |
| H4 | C4 | C5 | H5 | 60.8° | 57.0° |
| H4 | C4 | O4 | H3 | 60.2° | 60.2° |
| H5 | C5 | C6 | H6 | 32.7° | 57.6° |
| H5 | C5 | O5 | H8 | 61.0° | 60.1° |
| H6 | C6 | C7 | H7 | 143.3° | 179.9° |
| H7 | C7 | C8 | H81 | 51.5° | 65.0° |
| H7 | C7 | C8 | H82 | 171.5° | 175.1° |
| H7 | C7 | O7 | HO7 | 59.8° | 180.0° |
| H81 | C8 | O8 | HO8 | 60.0° | 60.0° |
| H82 | C8 | O8 | HO8 | 60.0° | 60.0° |
