UUT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.44Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O2 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | O2 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | O3 | 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) |
| O | C | C1 | 112.9° | 109.5° |
| O | C | H18 | 108.6° | 109.5° |
| O | C | H19 | 108.6° | 109.5° |
| C | O | H20 | 109.5° | 114.0° |
| C | C1 | C2 | 110.5° | 109.5° |
| C | C1 | O1 | 108.9° | 109.5° |
| C | C1 | H14 | 109.4° | 109.5° |
| C1 | C | H18 | 108.6° | 109.5° |
| C1 | C | H19 | 108.6° | 109.4° |
| C2 | C1 | O1 | 107.8° | 109.4° |
| C2 | C1 | H14 | 109.4° | 109.5° |
| C1 | C2 | H15 | 109.5° | 109.5° |
| C1 | C2 | H16 | 109.4° | 109.4° |
| C1 | C2 | H17 | 109.5° | 109.4° |
| C1 | O1 | C3 | 119.9° | 114.0° |
| O1 | C1 | H14 | 110.9° | 109.5° |
| O1 | C3 | C4 | 106.5° | 109.5° |
| O1 | C3 | H12 | 110.2° | 109.5° |
| O1 | C3 | H13 | 110.2° | 109.4° |
| C3 | C4 | O2 | 110.8° | 109.5° |
| C3 | C4 | C5 | 112.1° | 109.5° |
| C3 | C4 | H8 | 107.6° | 109.4° |
| C4 | C3 | H12 | 110.2° | 109.5° |
| C4 | C3 | H13 | 110.2° | 109.5° |
| O2 | C4 | C5 | 109.6° | 109.5° |
| C4 | O2 | C6 | 112.5° | 114.0° |
| O2 | C4 | H8 | 108.9° | 109.5° |
| C5 | C4 | H8 | 107.7° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H10 | 109.4° | 109.5° |
| C4 | C5 | H11 | 109.5° | 109.5° |
| O2 | C6 | C7 | 109.4° | 109.5° |
| O2 | C6 | H6 | 109.5° | 109.5° |
| O2 | C6 | H7 | 109.5° | 109.5° |
| C6 | C7 | C8 | 111.5° | 109.5° |
| C6 | C7 | O3 | 108.3° | 109.4° |
| C6 | C7 | H2 | 108.6° | 109.5° |
| C7 | C6 | H6 | 109.5° | 109.5° |
| C7 | C6 | H7 | 109.5° | 109.5° |
| C8 | C7 | O3 | 110.2° | 109.5° |
| C8 | C7 | H2 | 108.5° | 109.5° |
| C7 | C8 | H3 | 109.5° | 109.4° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.4° | 109.4° |
| C7 | O3 | H1 | 109.5° | 114.0° |
| O3 | C7 | H2 | 109.8° | 109.4° |
| H3 | C8 | H4 | 109.4° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H11 | 109.5° | 109.4° |
| H10 | C5 | H11 | 109.5° | 109.4° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| 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) |
| O | C | C1 | H18 | 120.5° | 120.1° |
| O | C | C1 | H19 | 120.5° | 120.0° |
| O | C | C1 | C2 | 101.0° | 54.9° |
| O | C | C1 | O1 | 140.9° | 65.0° |
| O | C | C1 | H14 | 19.5° | 175.0° |
| O | C | H18 | H19 | 118.4° | 120.0° |
| C | C1 | C2 | O1 | 118.8° | 120.0° |
| C | C1 | C2 | H14 | 120.5° | 120.1° |
| C | C1 | O1 | H14 | 120.4° | 120.1° |
| C | C1 | O1 | C3 | 118.1° | 150.0° |
| C | C1 | C2 | H15 | 180.0° | 59.9° |
| C | C1 | C2 | H16 | 60.0° | 60.1° |
| C | C1 | C2 | H17 | 60.0° | 180.0° |
| C1 | C | H18 | H19 | 118.4° | 119.9° |
| C1 | C | O | H20 | 180.0° | 180.0° |
| C2 | C1 | O1 | H14 | 119.8° | 120.0° |
| C2 | C1 | O1 | C3 | 122.1° | 90.0° |
| C1 | C2 | H15 | H16 | 120.0° | 119.9° |
| C1 | C2 | H15 | H17 | 120.0° | 120.0° |
| C1 | C2 | H16 | H17 | 120.0° | 119.9° |
| C2 | C1 | C | H18 | 138.5° | 175.0° |
| C2 | C1 | C | H19 | 19.5° | 65.0° |
| C1 | O1 | C3 | C4 | 158.0° | 180.0° |
| C1 | O1 | C3 | H12 | 82.4° | 60.0° |
| C1 | O1 | C3 | H13 | 38.5° | 60.1° |
| O1 | C1 | C2 | H15 | 61.2° | 60.0° |
| O1 | C1 | C2 | H16 | 58.8° | 180.0° |
| O1 | C1 | C2 | H17 | 178.8° | 60.0° |
| O1 | C1 | C | H18 | 20.3° | 55.1° |
| O1 | C1 | C | H19 | 98.6° | 175.0° |
| O1 | C3 | C4 | H12 | 119.5° | 120.0° |
| O1 | C3 | C4 | H13 | 119.5° | 119.9° |
| O1 | C3 | C4 | O2 | 62.2° | 65.0° |
| O1 | C3 | C4 | C5 | 175.1° | 55.0° |
| O1 | C3 | C4 | H8 | 56.8° | 175.0° |
| O1 | C3 | H12 | H13 | 121.4° | 120.0° |
| C3 | O1 | C1 | H14 | 2.3° | 29.9° |
| C3 | C4 | O2 | C5 | 124.2° | 120.0° |
| C3 | C4 | O2 | H8 | 118.2° | 120.0° |
| C3 | C4 | C5 | H8 | 118.2° | 120.0° |
| C3 | C4 | O2 | C6 | 139.5° | 150.0° |
| C3 | C4 | C5 | H9 | 180.0° | 60.0° |
| C3 | C4 | C5 | H10 | 60.0° | 180.0° |
| C3 | C4 | C5 | H11 | 60.0° | 60.0° |
| C4 | C3 | H12 | H13 | 121.4° | 120.0° |
| O2 | C4 | C5 | H8 | 118.3° | 120.0° |
| C4 | O2 | C6 | C7 | 164.4° | 180.0° |
| C4 | O2 | C6 | H6 | 44.4° | 60.0° |
| C4 | O2 | C6 | H7 | 75.6° | 60.0° |
| O2 | C4 | C5 | H9 | 56.6° | 180.0° |
| O2 | C4 | C5 | H10 | 63.4° | 59.9° |
| O2 | C4 | C5 | H11 | 176.6° | 60.0° |
| O2 | C4 | C3 | H12 | 57.4° | 55.0° |
| O2 | C4 | C3 | H13 | 178.3° | 175.0° |
| C5 | C4 | O2 | C6 | 96.3° | 90.0° |
| C4 | C5 | H9 | H10 | 120.0° | 120.1° |
| C4 | C5 | H9 | H11 | 120.0° | 120.0° |
| C4 | C5 | H10 | H11 | 120.0° | 120.0° |
| C5 | C4 | C3 | H12 | 65.4° | 175.0° |
| C5 | C4 | C3 | H13 | 55.5° | 64.9° |
| O2 | C6 | C7 | H6 | 120.0° | 120.0° |
| O2 | C6 | C7 | H7 | 120.0° | 120.0° |
| O2 | C6 | C7 | C8 | 171.6° | 175.0° |
| O2 | C6 | C7 | O3 | 67.0° | 65.0° |
| O2 | C6 | C7 | H2 | 52.2° | 54.9° |
| O2 | C6 | H6 | H7 | 120.0° | 120.0° |
| C6 | O2 | C4 | H8 | 21.2° | 30.0° |
| C6 | C7 | C8 | O3 | 120.3° | 120.0° |
| C6 | C7 | C8 | H2 | 119.5° | 120.1° |
| C6 | C7 | O3 | H2 | 118.4° | 120.0° |
| C6 | C7 | O3 | H1 | 180.0° | 60.0° |
| C6 | C7 | C8 | H3 | 180.0° | 60.0° |
| C6 | C7 | C8 | H4 | 60.0° | 60.0° |
| C6 | C7 | C8 | H5 | 60.0° | 179.9° |
| C7 | C6 | H6 | H7 | 120.1° | 120.0° |
| C8 | C7 | O3 | H2 | 119.5° | 120.0° |
| C8 | C7 | O3 | H1 | 57.8° | 60.0° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 119.9° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C8 | C7 | C6 | H6 | 68.4° | 55.0° |
| C8 | C7 | C6 | H7 | 51.7° | 65.0° |
| O3 | C7 | C8 | H3 | 59.7° | 60.0° |
| O3 | C7 | C8 | H4 | 60.3° | 180.0° |
| O3 | C7 | C8 | H5 | 179.7° | 60.0° |
| O3 | C7 | C6 | H6 | 53.0° | 175.0° |
| O3 | C7 | C6 | H7 | 173.1° | 55.0° |
| H1 | O3 | C7 | H2 | 61.7° | 180.0° |
| H2 | C7 | C8 | H3 | 60.5° | 179.9° |
| H2 | C7 | C8 | H4 | 179.5° | 60.1° |
| H2 | C7 | C8 | H5 | 59.5° | 60.0° |
| H2 | C7 | C6 | H6 | 172.1° | 65.0° |
| H2 | C7 | C6 | H7 | 67.8° | 174.9° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H8 | C4 | C5 | H9 | 61.8° | 60.0° |
| H8 | C4 | C5 | H10 | 178.3° | 60.0° |
| H8 | C4 | C5 | H11 | 58.3° | 180.0° |
| H8 | C4 | C3 | H12 | 176.3° | 65.0° |
| H8 | C4 | C3 | H13 | 62.7° | 55.1° |
| H9 | C5 | H10 | H11 | 120.0° | 119.9° |
| H14 | C1 | C2 | H15 | 59.5° | 180.0° |
| H14 | C1 | C2 | H16 | 179.5° | 60.0° |
| H14 | C1 | C2 | H17 | 60.5° | 60.0° |
| H14 | C1 | C | H18 | 101.0° | 65.0° |
| H14 | C1 | C | H19 | 140.0° | 55.0° |
| H15 | C2 | H16 | H17 | 120.0° | 120.1° |
| H18 | C | O | H20 | 59.5° | 60.0° |
| H19 | C | O | H20 | 59.5° | 60.0° |
