TU4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | O6 | sing | 1.43Å | 1.53Å | |
| O5 | C5 | sing | 1.43Å | 1.49Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | sing | 1.53Å | 1.63Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.62Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C3 | O3 | sing | 1.45Å | 1.48Å | |
| O3 | C13 | sing | 1.34Å | 1.28Å | |
| O7 | C13 | doub | 1.21Å | 1.32Å | |
| C13 | C7 | sing | 1.51Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C12 | C31 | sing | 1.53Å | 1.52Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C31 | H34 | sing | 1.09Å | 1.10Å | |
| C31 | H35 | sing | 1.09Å | 1.10Å | |
| C31 | H36 | sing | 1.09Å | 1.10Å | |
| C1 | O1 | sing | 1.43Å | 1.47Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | O6 | 109.2° | 109.5° |
| C6 | C5 | O5 | 108.9° | 109.5° |
| C6 | C5 | C4 | 111.1° | 109.5° |
| C6 | C5 | H5 | 110.5° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| O6 | C6 | H61 | 109.6° | 109.5° |
| O6 | C6 | H62 | 109.6° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C5 | O5 | C1 | 115.8° | 114.1° |
| O5 | C5 | C4 | 106.3° | 109.4° |
| O5 | C5 | H5 | 110.9° | 109.5° |
| O5 | C1 | C2 | 111.8° | 109.4° |
| O5 | C1 | H1 | 108.3° | 109.5° |
| O5 | C1 | O1 | 109.1° | 109.5° |
| C5 | C4 | O4 | 111.7° | 109.5° |
| C5 | C4 | C3 | 106.6° | 109.1° |
| C5 | C4 | H4 | 109.9° | 109.6° |
| C4 | C5 | H5 | 109.1° | 109.5° |
| C1 | C2 | C3 | 108.8° | 109.2° |
| C1 | C2 | O2 | 109.2° | 109.5° |
| C2 | C1 | H1 | 107.0° | 109.5° |
| C1 | C2 | H2 | 108.4° | 109.5° |
| C2 | C1 | O1 | 112.4° | 109.5° |
| O4 | C4 | C3 | 103.8° | 109.5° |
| O4 | C4 | H4 | 113.1° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 110.7° | 109.0° |
| C4 | C3 | O3 | 108.9° | 109.5° |
| C4 | C3 | H3 | 109.5° | 109.6° |
| C3 | C4 | H4 | 111.3° | 109.6° |
| C3 | C2 | O2 | 112.7° | 109.5° |
| C2 | C3 | O3 | 109.2° | 109.5° |
| C3 | C2 | H2 | 107.6° | 109.5° |
| C2 | C3 | H3 | 108.4° | 109.6° |
| O2 | C2 | H2 | 110.1° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C3 | O3 | C13 | 126.7° | 116.9° |
| O3 | C3 | H3 | 110.1° | 109.6° |
| O3 | C13 | O7 | 119.9° | 120.0° |
| O3 | C13 | C7 | 107.1° | 119.9° |
| O7 | C13 | C7 | 128.7° | 120.0° |
| C13 | C7 | C8 | 108.7° | 109.5° |
| C13 | C7 | H13 | 109.7° | 109.5° |
| C13 | C7 | H14 | 109.7° | 109.5° |
| C7 | C8 | C9 | 106.2° | 109.5° |
| C8 | C7 | H13 | 109.7° | 109.4° |
| C8 | C7 | H14 | 109.7° | 109.4° |
| C7 | C8 | H15 | 110.3° | 109.5° |
| C7 | C8 | H16 | 110.3° | 109.5° |
| C8 | C9 | C10 | 108.0° | 109.5° |
| C9 | C8 | H15 | 110.3° | 109.5° |
| C9 | C8 | H16 | 110.3° | 109.5° |
| C8 | C9 | H17 | 109.8° | 109.5° |
| C8 | C9 | H6 | 109.8° | 109.5° |
| C9 | C10 | C11 | 105.8° | 109.5° |
| C10 | C9 | H17 | 109.8° | 109.5° |
| C10 | C9 | H6 | 109.8° | 109.5° |
| C9 | C10 | H7 | 110.4° | 109.4° |
| C9 | C10 | H8 | 110.4° | 109.4° |
| C10 | C11 | C12 | 111.5° | 109.5° |
| C11 | C10 | H7 | 110.4° | 109.5° |
| C11 | C10 | H8 | 110.4° | 109.5° |
| C10 | C11 | H9 | 108.9° | 109.5° |
| C10 | C11 | H10 | 108.9° | 109.4° |
| C11 | C12 | C31 | 112.9° | 109.4° |
| C12 | C11 | H9 | 109.0° | 109.5° |
| C12 | C11 | H10 | 109.0° | 109.5° |
| C11 | C12 | H11 | 108.6° | 109.5° |
| C11 | C12 | H12 | 108.6° | 109.5° |
| C31 | C12 | H11 | 108.6° | 109.4° |
| C31 | C12 | H12 | 108.6° | 109.5° |
| C12 | C31 | H34 | 109.5° | 109.5° |
| C12 | C31 | H35 | 109.5° | 109.5° |
| C12 | C31 | H36 | 109.5° | 109.4° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.4° | 109.4° |
| H17 | C9 | H6 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H1 | C1 | O1 | 108.0° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H34 | C31 | H35 | 109.4° | 109.5° |
| H34 | C31 | H36 | 109.5° | 109.4° |
| H35 | C31 | H36 | 109.5° | 109.4° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | O6 | H61 | 119.9° | 120.0° |
| C5 | C6 | O6 | H62 | 119.9° | 120.0° |
| C6 | C5 | O5 | C4 | 119.8° | 120.0° |
| C6 | C5 | O5 | H5 | 121.8° | 120.0° |
| C6 | C5 | O5 | C1 | 177.6° | 178.8° |
| C6 | C5 | C4 | H5 | 122.1° | 120.1° |
| C6 | C5 | C4 | O4 | 67.4° | 62.5° |
| C6 | C5 | C4 | C3 | 179.8° | 177.6° |
| C6 | C5 | C4 | H4 | 59.1° | 57.6° |
| C5 | C6 | H61 | H62 | 120.1° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
| O6 | C6 | C5 | O5 | 60.7° | 65.1° |
| O6 | C6 | C5 | C4 | 56.1° | 175.0° |
| O6 | C6 | C5 | H5 | 177.3° | 54.9° |
| O6 | C6 | H61 | H62 | 120.2° | 120.0° |
| O5 | C5 | C4 | H5 | 119.6° | 120.0° |
| C5 | O5 | C1 | C2 | 59.2° | 61.2° |
| O5 | C5 | C4 | O4 | 174.2° | 177.5° |
| O5 | C5 | C4 | C3 | 61.5° | 57.7° |
| C5 | O5 | C1 | H1 | 176.9° | 178.9° |
| O5 | C5 | C4 | H4 | 59.2° | 62.3° |
| O5 | C5 | C6 | H61 | 59.3° | 174.9° |
| O5 | C5 | C6 | H62 | 179.4° | 55.0° |
| C5 | O5 | C1 | O1 | 65.7° | 58.8° |
| C1 | O5 | C5 | C4 | 62.6° | 61.2° |
| O5 | C1 | C2 | H1 | 118.5° | 120.0° |
| O5 | C1 | C2 | O1 | 123.1° | 120.0° |
| O5 | C1 | C2 | C3 | 51.4° | 57.6° |
| O5 | C1 | C2 | O2 | 174.7° | 177.5° |
| O5 | C1 | H1 | O1 | 118.1° | 120.0° |
| O5 | C1 | C2 | H2 | 65.4° | 62.3° |
| C1 | O5 | C5 | H5 | 55.8° | 58.8° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.1° |
| C5 | C4 | O4 | C3 | 114.5° | 119.7° |
| C5 | C4 | O4 | H4 | 124.7° | 120.2° |
| C5 | C4 | C3 | H4 | 119.9° | 120.0° |
| C5 | C4 | C3 | C2 | 60.5° | 57.0° |
| C5 | C4 | C3 | O3 | 179.4° | 176.8° |
| C5 | C4 | C3 | H3 | 58.9° | 62.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.3° |
| C4 | C5 | C6 | H61 | 176.0° | 55.0° |
| C4 | C5 | C6 | H62 | 63.9° | 65.0° |
| C1 | C2 | C3 | C4 | 55.6° | 57.0° |
| C1 | C2 | C3 | O2 | 121.2° | 120.0° |
| C1 | C2 | C3 | H2 | 117.3° | 119.9° |
| C1 | C2 | O2 | H2 | 118.9° | 120.1° |
| C1 | C2 | C3 | O3 | 175.5° | 176.8° |
| C2 | C1 | H1 | O1 | 121.2° | 120.0° |
| C1 | C2 | C3 | H3 | 64.5° | 63.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 59.9° |
| C2 | C1 | O1 | HO1 | 55.4° | 180.0° |
| O4 | C4 | C3 | H4 | 122.0° | 120.1° |
| O4 | C4 | C3 | C2 | 178.6° | 176.9° |
| O4 | C4 | C3 | O3 | 61.2° | 63.3° |
| O4 | C4 | C3 | H3 | 59.2° | 57.0° |
| O4 | C4 | C5 | H5 | 54.6° | 57.5° |
| C4 | C3 | C2 | O3 | 119.9° | 119.8° |
| C4 | C3 | C2 | H3 | 120.1° | 120.0° |
| C4 | C3 | C2 | O2 | 176.8° | 176.9° |
| C4 | C3 | O3 | H3 | 120.0° | 120.3° |
| C4 | C3 | O3 | C13 | 162.5° | 150.5° |
| C4 | C3 | C2 | H2 | 61.7° | 62.9° |
| C3 | C4 | C5 | H5 | 58.2° | 62.3° |
| C3 | C4 | O4 | HO4 | 65.5° | 180.0° |
| C3 | C2 | O2 | H2 | 120.1° | 120.1° |
| C2 | C3 | O3 | H3 | 118.9° | 120.2° |
| C2 | C3 | O3 | C13 | 76.5° | 90.0° |
| C3 | C2 | C1 | H1 | 169.9° | 177.6° |
| C2 | C3 | C4 | H4 | 59.3° | 63.0° |
| C3 | C2 | O2 | HO2 | 59.0° | 179.6° |
| C3 | C2 | C1 | O1 | 71.7° | 62.4° |
| O2 | C2 | C3 | O3 | 63.3° | 63.2° |
| O2 | C2 | C1 | H1 | 66.8° | 62.5° |
| O2 | C2 | C3 | H3 | 56.7° | 57.0° |
| O2 | C2 | C1 | O1 | 51.6° | 57.6° |
| C3 | O3 | C13 | O7 | 34.3° | 0.3° |
| C3 | O3 | C13 | C7 | 167.1° | 180.0° |
| O3 | C3 | C2 | H2 | 58.2° | 56.9° |
| O3 | C3 | C4 | H4 | 60.8° | 56.9° |
| O3 | C13 | O7 | C7 | 153.5° | 179.8° |
| O3 | C13 | C7 | C8 | 168.8° | 180.0° |
| O3 | C13 | C7 | H13 | 71.3° | 60.1° |
| O3 | C13 | C7 | H14 | 48.9° | 60.0° |
| C13 | O3 | C3 | H3 | 42.5° | 30.2° |
| O7 | C13 | C7 | C8 | 12.7° | 0.2° |
| O7 | C13 | C7 | H13 | 132.6° | 119.7° |
| O7 | C13 | C7 | H14 | 107.2° | 120.2° |
| C13 | C7 | C8 | H13 | 119.9° | 120.0° |
| C13 | C7 | C8 | H14 | 119.9° | 120.0° |
| C13 | C7 | C8 | C9 | 175.0° | 180.0° |
| C13 | C7 | H13 | H14 | 120.3° | 120.1° |
| C13 | C7 | C8 | H15 | 55.5° | 60.0° |
| C13 | C7 | C8 | H16 | 65.5° | 59.9° |
| C7 | C8 | C9 | H15 | 119.5° | 120.0° |
| C7 | C8 | C9 | H16 | 119.5° | 120.0° |
| C7 | C8 | C9 | C10 | 172.5° | 180.0° |
| C8 | C7 | H13 | H14 | 120.4° | 120.0° |
| C7 | C8 | H15 | H16 | 121.5° | 120.0° |
| C7 | C8 | C9 | H17 | 67.8° | 60.0° |
| C7 | C8 | C9 | H6 | 52.7° | 60.0° |
| C8 | C9 | C10 | H17 | 119.8° | 120.0° |
| C8 | C9 | C10 | H6 | 119.8° | 120.1° |
| C8 | C9 | C10 | C11 | 176.1° | 180.0° |
| C9 | C8 | C7 | H13 | 65.1° | 60.0° |
| C9 | C8 | C7 | H14 | 55.2° | 60.0° |
| C9 | C8 | H15 | H16 | 121.5° | 120.0° |
| C8 | C9 | H17 | H6 | 120.7° | 120.0° |
| C8 | C9 | C10 | H7 | 56.7° | 60.0° |
| C8 | C9 | C10 | H8 | 64.4° | 60.0° |
| C9 | C10 | C11 | H7 | 119.4° | 120.0° |
| C9 | C10 | C11 | H8 | 119.4° | 120.0° |
| C9 | C10 | C11 | C12 | 174.5° | 180.0° |
| C10 | C9 | C8 | H15 | 53.0° | 60.0° |
| C10 | C9 | C8 | H16 | 68.1° | 60.0° |
| C10 | C9 | H17 | H6 | 120.7° | 120.0° |
| C9 | C10 | H7 | H8 | 121.7° | 119.9° |
| C9 | C10 | C11 | H9 | 65.2° | 60.0° |
| C9 | C10 | C11 | H10 | 54.2° | 60.0° |
| C10 | C11 | C12 | H9 | 120.3° | 120.0° |
| C10 | C11 | C12 | H10 | 120.3° | 119.9° |
| C10 | C11 | C12 | C31 | 83.7° | 180.0° |
| C11 | C10 | C9 | H17 | 64.1° | 60.0° |
| C11 | C10 | C9 | H6 | 56.4° | 60.0° |
| C11 | C10 | H7 | H8 | 121.7° | 120.0° |
| C10 | C11 | H9 | H10 | 119.1° | 120.0° |
| C10 | C11 | C12 | H11 | 155.8° | 60.0° |
| C10 | C11 | C12 | H12 | 36.8° | 60.0° |
| C11 | C12 | C31 | H11 | 120.5° | 120.0° |
| C11 | C12 | C31 | H12 | 120.5° | 120.0° |
| C12 | C11 | C10 | H7 | 55.0° | 60.0° |
| C12 | C11 | C10 | H8 | 66.1° | 60.0° |
| C12 | C11 | H9 | H10 | 119.1° | 120.0° |
| C11 | C12 | H11 | H12 | 118.5° | 120.1° |
| C11 | C12 | C31 | H34 | 180.0° | 60.1° |
| C11 | C12 | C31 | H35 | 60.0° | 60.0° |
| C11 | C12 | C31 | H36 | 60.0° | 180.0° |
| C31 | C12 | C11 | H9 | 36.6° | 60.0° |
| C31 | C12 | C11 | H10 | 156.0° | 60.0° |
| C31 | C12 | H11 | H12 | 118.4° | 120.0° |
| C12 | C31 | H34 | H35 | 120.0° | 120.1° |
| C12 | C31 | H34 | H36 | 120.0° | 119.9° |
| C12 | C31 | H35 | H36 | 120.0° | 120.0° |
| H13 | C7 | C8 | H15 | 175.4° | 179.9° |
| H13 | C7 | C8 | H16 | 54.4° | 60.0° |
| H14 | C7 | C8 | H15 | 64.3° | 60.0° |
| H14 | C7 | C8 | H16 | 174.7° | 180.0° |
| H15 | C8 | C9 | H17 | 172.7° | 180.0° |
| H15 | C8 | C9 | H6 | 66.8° | 60.0° |
| H16 | C8 | C9 | H17 | 51.7° | 60.0° |
| H16 | C8 | C9 | H6 | 172.2° | 180.0° |
| H17 | C9 | C10 | H7 | 176.5° | 180.0° |
| H17 | C9 | C10 | H8 | 55.3° | 60.0° |
| H6 | C9 | C10 | H7 | 63.1° | 60.1° |
| H6 | C9 | C10 | H8 | 175.8° | 180.0° |
| H7 | C10 | C11 | H9 | 175.3° | 180.0° |
| H7 | C10 | C11 | H10 | 65.3° | 60.0° |
| H8 | C10 | C11 | H9 | 54.2° | 60.0° |
| H8 | C10 | C11 | H10 | 173.6° | 180.0° |
| H9 | C11 | C12 | H11 | 83.9° | 180.0° |
| H9 | C11 | C12 | H12 | 157.1° | 60.0° |
| H10 | C11 | C12 | H11 | 35.5° | 60.0° |
| H10 | C11 | C12 | H12 | 83.5° | 180.0° |
| H11 | C12 | C31 | H34 | 59.5° | 179.9° |
| H11 | C12 | C31 | H35 | 179.5° | 60.0° |
| H11 | C12 | C31 | H36 | 60.5° | 60.0° |
| H12 | C12 | C31 | H34 | 59.5° | 60.0° |
| H12 | C12 | C31 | H35 | 60.5° | 179.9° |
| H12 | C12 | C31 | H36 | 179.5° | 60.0° |
| H1 | C1 | C2 | H2 | 53.1° | 57.7° |
| H1 | C1 | O1 | HO1 | 62.4° | 60.0° |
| H2 | C2 | C3 | H3 | 178.2° | 177.1° |
| H2 | C2 | O2 | HO2 | 61.1° | 60.2° |
| H2 | C2 | C1 | O1 | 171.5° | 177.8° |
| H3 | C3 | C4 | H4 | 178.8° | 177.1° |
| H4 | C4 | C5 | H5 | 178.9° | 177.7° |
| H4 | C4 | O4 | HO4 | 55.3° | 59.9° |
| H5 | C5 | C6 | H61 | 62.7° | 65.0° |
| H5 | C5 | C6 | H62 | 57.3° | 175.0° |
| H61 | C6 | O6 | HO6 | 60.1° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H34 | C31 | H35 | H36 | 120.0° | 120.0° |
