UWT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C7 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| O2 | C6 | sing | 1.43Å | 1.43Å | |
| O2 | C4 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C3 | O1 | sing | 1.43Å | 1.43Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| O | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C7 | C8 | 110.3° | 109.5° |
| O3 | C7 | C6 | 111.1° | 109.5° |
| C7 | O3 | H1 | 109.5° | 114.0° |
| O3 | C7 | H2 | 109.2° | 109.5° |
| C8 | C7 | C6 | 109.9° | 109.5° |
| C8 | C7 | H2 | 108.1° | 109.5° |
| C7 | C8 | H3 | 109.5° | 109.4° |
| C7 | C8 | H4 | 109.5° | 109.4° |
| C7 | C8 | H5 | 109.5° | 109.4° |
| C7 | C6 | O2 | 109.8° | 109.5° |
| C6 | C7 | H2 | 108.1° | 109.4° |
| C7 | C6 | H6 | 109.4° | 109.5° |
| C7 | C6 | H7 | 109.4° | 109.5° |
| C2 | C1 | O1 | 114.6° | 109.5° |
| C2 | C1 | C | 111.0° | 109.5° |
| C2 | C1 | H14 | 106.0° | 109.5° |
| C1 | C2 | H15 | 109.5° | 109.4° |
| C1 | C2 | H16 | 109.5° | 109.5° |
| C1 | C2 | H17 | 109.5° | 109.5° |
| C6 | O2 | C4 | 113.2° | 114.0° |
| O2 | C6 | H6 | 109.4° | 109.5° |
| O2 | C6 | H7 | 109.4° | 109.4° |
| O2 | C4 | C5 | 108.8° | 109.5° |
| O2 | C4 | C3 | 111.2° | 109.5° |
| O2 | C4 | H8 | 110.0° | 109.5° |
| C5 | C4 | C3 | 109.6° | 109.5° |
| C5 | C4 | H8 | 108.7° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H10 | 109.5° | 109.5° |
| C4 | C5 | H11 | 109.5° | 109.5° |
| C4 | C3 | O1 | 111.3° | 109.5° |
| C3 | C4 | H8 | 108.6° | 109.4° |
| C4 | C3 | H12 | 109.0° | 109.5° |
| C4 | C3 | H13 | 109.0° | 109.5° |
| O1 | C1 | C | 111.5° | 109.5° |
| C1 | O1 | C3 | 116.8° | 114.0° |
| O1 | C1 | H14 | 107.0° | 109.5° |
| C1 | C | O | 108.7° | 109.5° |
| C | C1 | H14 | 106.1° | 109.5° |
| C1 | C | H18 | 109.7° | 109.5° |
| C1 | C | H19 | 109.7° | 109.5° |
| O1 | C3 | H12 | 109.0° | 109.4° |
| O1 | C3 | H13 | 109.0° | 109.5° |
| O | C | H18 | 109.7° | 109.5° |
| O | C | H19 | 109.7° | 109.5° |
| C | O | H20 | 109.5° | 114.0° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.4° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.4° |
| H9 | C5 | H11 | 109.5° | 109.4° |
| H10 | C5 | H11 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.4° | 109.4° |
| H15 | C2 | H16 | 109.5° | 109.4° |
| H15 | C2 | H17 | 109.5° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.5° |
| H18 | C | H19 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C7 | C8 | C6 | 122.9° | 120.0° |
| O3 | C7 | C8 | H2 | 119.4° | 120.0° |
| O3 | C7 | C6 | H2 | 119.8° | 120.0° |
| O3 | C7 | C6 | O2 | 66.5° | 65.0° |
| O3 | C7 | C8 | H3 | 180.0° | 60.0° |
| O3 | C7 | C8 | H4 | 60.0° | 180.0° |
| O3 | C7 | C8 | H5 | 60.0° | 60.0° |
| O3 | C7 | C6 | H6 | 173.5° | 175.0° |
| O3 | C7 | C6 | H7 | 53.6° | 55.0° |
| C8 | C7 | C6 | H2 | 117.8° | 120.0° |
| C8 | C7 | C6 | O2 | 171.1° | 175.0° |
| C8 | C7 | O3 | H1 | 180.0° | 60.0° |
| C7 | C8 | H3 | H4 | 120.0° | 119.9° |
| C7 | C8 | H3 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C8 | C7 | C6 | H6 | 51.0° | 55.0° |
| C8 | C7 | C6 | H7 | 68.9° | 65.0° |
| C7 | C6 | O2 | H6 | 120.1° | 120.0° |
| C7 | C6 | O2 | H7 | 120.0° | 120.0° |
| C7 | C6 | O2 | C4 | 163.6° | 180.0° |
| C6 | C7 | O3 | H1 | 57.8° | 60.0° |
| C6 | C7 | C8 | H3 | 57.1° | 60.0° |
| C6 | C7 | C8 | H4 | 177.1° | 60.0° |
| C6 | C7 | C8 | H5 | 62.9° | 180.0° |
| C7 | C6 | H6 | H7 | 119.8° | 120.0° |
| C2 | C1 | O1 | C | 127.2° | 120.0° |
| C2 | C1 | O1 | H14 | 117.2° | 120.0° |
| C2 | C1 | C | H14 | 114.7° | 120.0° |
| C2 | C1 | O1 | C3 | 31.3° | 90.0° |
| C2 | C1 | C | O | 156.4° | 55.0° |
| C1 | C2 | H15 | H16 | 120.0° | 120.0° |
| C1 | C2 | H15 | H17 | 120.0° | 120.0° |
| C1 | C2 | H16 | H17 | 120.0° | 120.0° |
| C2 | C1 | C | H18 | 83.7° | 65.0° |
| C2 | C1 | C | H19 | 36.5° | 175.0° |
| C6 | O2 | C4 | C5 | 122.5° | 90.0° |
| C6 | O2 | C4 | C3 | 116.7° | 150.0° |
| O2 | C6 | C7 | H2 | 53.4° | 55.0° |
| O2 | C6 | H6 | H7 | 119.8° | 120.0° |
| C6 | O2 | C4 | H8 | 3.6° | 30.1° |
| O2 | C4 | C5 | C3 | 121.8° | 120.0° |
| O2 | C4 | C5 | H8 | 119.7° | 120.1° |
| O2 | C4 | C3 | H8 | 121.1° | 120.0° |
| O2 | C4 | C3 | O1 | 35.8° | 65.0° |
| C4 | O2 | C6 | H6 | 76.4° | 60.0° |
| C4 | O2 | C6 | H7 | 43.5° | 60.0° |
| O2 | C4 | C5 | H9 | 180.0° | 180.0° |
| O2 | C4 | C5 | H10 | 60.0° | 60.0° |
| O2 | C4 | C5 | H11 | 60.0° | 60.0° |
| O2 | C4 | C3 | H12 | 156.0° | 55.0° |
| O2 | C4 | C3 | H13 | 84.5° | 175.0° |
| C5 | C4 | C3 | H8 | 118.6° | 120.0° |
| C5 | C4 | C3 | O1 | 156.1° | 55.0° |
| C4 | C5 | H9 | H10 | 120.0° | 120.0° |
| C4 | C5 | H9 | H11 | 120.0° | 120.0° |
| C4 | C5 | H10 | H11 | 120.0° | 120.0° |
| C5 | C4 | C3 | H12 | 83.6° | 175.0° |
| C5 | C4 | C3 | H13 | 35.8° | 65.0° |
| C4 | C3 | O1 | C1 | 113.9° | 180.0° |
| C4 | C3 | O1 | H12 | 120.3° | 120.0° |
| C4 | C3 | O1 | H13 | 120.3° | 120.1° |
| C3 | C4 | C5 | H9 | 58.3° | 60.0° |
| C3 | C4 | C5 | H10 | 178.3° | 180.0° |
| C3 | C4 | C5 | H11 | 61.8° | 60.0° |
| C4 | C3 | H12 | H13 | 119.2° | 120.0° |
| O1 | C1 | C | H14 | 116.2° | 120.0° |
| O1 | C1 | C | O | 74.5° | 65.0° |
| C1 | O1 | C3 | H12 | 125.9° | 60.0° |
| C1 | O1 | C3 | H13 | 6.4° | 59.9° |
| O1 | C1 | C2 | H15 | 180.0° | 60.0° |
| O1 | C1 | C2 | H16 | 60.0° | 60.0° |
| O1 | C1 | C2 | H17 | 60.0° | 180.0° |
| O1 | C1 | C | H18 | 45.4° | 175.0° |
| O1 | C1 | C | H19 | 165.6° | 55.1° |
| C | C1 | O1 | C3 | 95.9° | 150.0° |
| C1 | C | O | H18 | 119.9° | 120.0° |
| C1 | C | O | H19 | 119.9° | 120.0° |
| C | C1 | C2 | H15 | 52.6° | 60.0° |
| C | C1 | C2 | H16 | 67.4° | 179.9° |
| C | C1 | C2 | H17 | 172.6° | 60.0° |
| C1 | C | H18 | H19 | 120.3° | 119.9° |
| C1 | C | O | H20 | 180.0° | 180.0° |
| O1 | C3 | C4 | H8 | 85.3° | 175.0° |
| O1 | C3 | H12 | H13 | 119.2° | 120.0° |
| C3 | O1 | C1 | H14 | 148.5° | 30.0° |
| O | C | C1 | H14 | 41.6° | 175.0° |
| O | C | H18 | H19 | 120.4° | 120.0° |
| H1 | O3 | C7 | H2 | 61.3° | 180.0° |
| H2 | C7 | C8 | H3 | 60.7° | 179.9° |
| H2 | C7 | C8 | H4 | 59.4° | 60.0° |
| H2 | C7 | C8 | H5 | 179.3° | 60.0° |
| H2 | C7 | C6 | H6 | 66.7° | 65.0° |
| H2 | C7 | C6 | H7 | 173.4° | 175.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.1° |
| H8 | C4 | C5 | H9 | 60.3° | 60.0° |
| H8 | C4 | C5 | H10 | 59.8° | 60.0° |
| H8 | C4 | C5 | H11 | 179.7° | 179.9° |
| H8 | C4 | C3 | H12 | 34.9° | 65.0° |
| H8 | C4 | C3 | H13 | 154.4° | 55.0° |
| H9 | C5 | H10 | H11 | 120.0° | 120.0° |
| H14 | C1 | C2 | H15 | 62.2° | 180.0° |
| H14 | C1 | C2 | H16 | 177.8° | 60.0° |
| H14 | C1 | C2 | H17 | 57.8° | 60.0° |
| H14 | C1 | C | H18 | 161.5° | 55.0° |
| H14 | C1 | C | H19 | 78.3° | 64.9° |
| H15 | C2 | H16 | H17 | 120.0° | 120.0° |
| H18 | C | O | H20 | 60.1° | 60.0° |
| H19 | C | O | H20 | 60.1° | 60.0° |
