UKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C4 | sing | 1.43Å | 1.45Å | |
| O12 | C5 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.58Å | |
| C3 | O10 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.48Å | |
| C7 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | O13 | sing | 1.43Å | 1.41Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | O8 | sing | 1.43Å | 1.44Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O10 | H6 | sing | 0.97Å | 0.95Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| O8 | H10 | sing | 0.97Å | 0.95Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| O13 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C4 | C5 | 114.5° | 109.5° |
| O11 | C4 | C3 | 110.5° | 109.5° |
| O11 | C4 | H1 | 108.7° | 109.5° |
| C4 | O11 | H11 | 109.5° | 114.0° |
| O12 | C5 | C4 | 104.9° | 109.5° |
| O12 | C5 | C6 | 111.3° | 109.5° |
| O12 | C5 | H5 | 108.5° | 109.5° |
| C5 | O12 | H12 | 109.5° | 114.0° |
| C5 | C4 | C3 | 108.1° | 109.5° |
| C4 | C5 | C6 | 118.1° | 109.5° |
| C5 | C4 | H1 | 107.3° | 109.5° |
| C4 | C5 | H5 | 107.0° | 109.5° |
| C4 | C3 | O10 | 109.5° | 109.5° |
| C4 | C3 | C2 | 107.7° | 109.5° |
| C3 | C4 | H1 | 107.7° | 109.5° |
| C4 | C3 | H7 | 109.1° | 109.4° |
| C5 | C6 | C7 | 106.0° | 109.4° |
| C5 | C6 | H3 | 110.3° | 109.5° |
| C5 | C6 | H4 | 110.4° | 109.5° |
| C6 | C5 | H5 | 106.7° | 109.4° |
| O10 | C3 | C2 | 110.7° | 109.5° |
| C3 | O10 | H6 | 109.5° | 114.0° |
| O10 | C3 | H7 | 110.5° | 109.5° |
| C3 | C2 | C7 | 110.5° | 109.5° |
| C3 | C2 | C1 | 110.3° | 109.5° |
| C3 | C2 | H2 | 107.7° | 109.5° |
| C2 | C3 | H7 | 109.3° | 109.5° |
| C6 | C7 | C2 | 114.6° | 109.5° |
| C6 | C7 | O13 | 101.2° | 109.5° |
| C7 | C6 | H3 | 110.3° | 109.5° |
| C7 | C6 | H4 | 110.3° | 109.4° |
| C6 | C7 | H13 | 109.3° | 109.5° |
| C2 | C7 | O13 | 112.7° | 109.5° |
| C7 | C2 | C1 | 112.9° | 109.4° |
| C7 | C2 | H2 | 107.5° | 109.5° |
| C2 | C7 | H13 | 108.6° | 109.5° |
| O13 | C7 | H13 | 110.3° | 109.5° |
| C7 | O13 | H14 | 109.5° | 114.0° |
| C2 | C1 | O8 | 108.1° | 109.5° |
| C1 | C2 | H2 | 107.7° | 109.5° |
| C2 | C1 | H8 | 109.8° | 109.5° |
| C2 | C1 | H9 | 109.8° | 109.5° |
| O8 | C1 | H8 | 109.8° | 109.5° |
| O8 | C1 | H9 | 109.8° | 109.5° |
| C1 | O8 | H10 | 109.5° | 114.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C4 | C5 | O12 | 51.3° | 60.0° |
| O11 | C4 | C5 | C3 | 123.5° | 120.0° |
| O11 | C4 | C5 | H1 | 120.6° | 120.0° |
| O11 | C4 | C3 | H1 | 118.5° | 120.0° |
| O11 | C4 | C5 | C6 | 176.0° | 180.0° |
| O11 | C4 | C3 | O10 | 56.2° | 60.0° |
| O11 | C4 | C3 | C2 | 176.6° | 180.0° |
| O11 | C4 | C5 | H5 | 63.7° | 60.0° |
| O11 | C4 | C3 | H7 | 64.8° | 60.0° |
| O12 | C5 | C4 | C6 | 124.7° | 120.0° |
| O12 | C5 | C4 | H5 | 115.1° | 120.0° |
| O12 | C5 | C4 | C3 | 72.2° | 60.0° |
| O12 | C5 | C6 | H5 | 118.2° | 120.0° |
| O12 | C5 | C6 | C7 | 74.0° | 60.0° |
| O12 | C5 | C4 | H1 | 172.0° | 180.0° |
| O12 | C5 | C6 | H3 | 45.4° | 60.0° |
| O12 | C5 | C6 | H4 | 166.6° | 180.0° |
| C5 | C4 | C3 | H1 | 115.6° | 120.1° |
| C4 | C5 | C6 | H5 | 120.4° | 120.0° |
| C5 | C4 | C3 | O10 | 177.9° | 180.0° |
| C5 | C4 | C3 | C2 | 57.5° | 60.0° |
| C4 | C5 | C6 | C7 | 47.4° | 60.0° |
| C4 | C5 | C6 | H3 | 166.9° | 180.0° |
| C4 | C5 | C6 | H4 | 72.0° | 59.9° |
| C5 | C4 | C3 | H7 | 61.1° | 60.0° |
| C5 | C4 | O11 | H11 | 180.0° | 60.0° |
| C4 | C5 | O12 | H12 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 52.5° | 60.0° |
| C4 | C3 | O10 | C2 | 118.6° | 120.0° |
| C4 | C3 | O10 | H7 | 120.2° | 120.0° |
| C4 | C3 | C2 | H7 | 118.4° | 120.0° |
| C4 | C3 | C2 | C7 | 64.3° | 60.0° |
| C4 | C3 | C2 | C1 | 170.1° | 180.0° |
| C4 | C3 | C2 | H2 | 52.9° | 60.0° |
| C3 | C4 | C5 | H5 | 172.7° | 180.0° |
| C4 | C3 | O10 | H6 | 180.0° | 60.0° |
| C3 | C4 | O11 | H11 | 57.7° | 180.0° |
| C5 | C6 | C7 | H3 | 119.4° | 120.0° |
| C5 | C6 | C7 | H4 | 119.5° | 120.0° |
| C5 | C6 | C7 | C2 | 50.8° | 60.0° |
| C5 | C6 | C7 | O13 | 172.3° | 180.0° |
| C6 | C5 | C4 | H1 | 63.4° | 60.0° |
| C5 | C6 | H3 | H4 | 121.6° | 120.1° |
| C6 | C5 | O12 | H12 | 51.2° | 60.0° |
| C5 | C6 | C7 | H13 | 71.4° | 60.0° |
| O10 | C3 | C2 | H7 | 121.9° | 120.0° |
| O10 | C3 | C2 | C7 | 176.1° | 180.0° |
| O10 | C3 | C2 | C1 | 50.4° | 60.0° |
| O10 | C3 | C4 | H1 | 62.3° | 60.0° |
| O10 | C3 | C2 | H2 | 66.8° | 60.0° |
| C3 | C2 | C7 | C6 | 63.8° | 60.0° |
| C3 | C2 | C7 | C1 | 124.1° | 120.0° |
| C3 | C2 | C7 | H2 | 117.2° | 120.0° |
| C3 | C2 | C7 | O13 | 178.8° | 180.0° |
| C3 | C2 | C1 | H2 | 117.3° | 120.1° |
| C3 | C2 | C1 | O8 | 154.6° | 175.0° |
| C2 | C3 | C4 | H1 | 58.1° | 60.0° |
| C2 | C3 | O10 | H6 | 61.4° | 180.0° |
| C3 | C2 | C1 | H8 | 85.6° | 55.0° |
| C3 | C2 | C1 | H9 | 34.8° | 64.9° |
| C3 | C2 | C7 | H13 | 58.7° | 60.0° |
| C6 | C7 | C2 | O13 | 115.0° | 120.0° |
| C6 | C7 | C2 | H13 | 122.5° | 120.0° |
| C6 | C7 | O13 | H13 | 115.6° | 120.0° |
| C6 | C7 | C2 | C1 | 172.1° | 180.0° |
| C6 | C7 | C2 | H2 | 53.5° | 60.0° |
| C7 | C6 | H3 | H4 | 121.6° | 120.0° |
| C7 | C6 | C5 | H5 | 167.8° | 180.0° |
| C6 | C7 | O13 | H14 | 180.0° | 60.0° |
| C2 | C7 | O13 | H13 | 121.5° | 120.0° |
| C7 | C2 | C1 | H2 | 118.5° | 120.0° |
| C7 | C2 | C1 | O8 | 30.4° | 65.0° |
| C2 | C7 | C6 | H3 | 170.2° | 180.0° |
| C2 | C7 | C6 | H4 | 68.7° | 60.0° |
| C7 | C2 | C3 | H7 | 54.2° | 60.0° |
| C7 | C2 | C1 | H8 | 150.2° | 175.0° |
| C7 | C2 | C1 | H9 | 89.4° | 55.0° |
| C2 | C7 | O13 | H14 | 57.1° | 180.0° |
| O13 | C7 | C2 | C1 | 57.1° | 60.0° |
| O13 | C7 | C2 | H2 | 61.5° | 60.0° |
| O13 | C7 | C6 | H3 | 68.2° | 60.0° |
| O13 | C7 | C6 | H4 | 52.8° | 60.0° |
| C2 | C1 | O8 | H8 | 119.8° | 120.0° |
| C2 | C1 | O8 | H9 | 119.8° | 120.0° |
| C1 | C2 | C3 | H7 | 71.5° | 60.0° |
| C2 | C1 | H8 | H9 | 120.6° | 120.0° |
| C2 | C1 | O8 | H10 | 180.0° | 180.0° |
| C1 | C2 | C7 | H13 | 65.4° | 60.0° |
| O8 | C1 | C2 | H2 | 88.1° | 54.9° |
| O8 | C1 | H8 | H9 | 120.6° | 120.0° |
| H1 | C4 | C5 | H5 | 56.9° | 60.0° |
| H1 | C4 | C3 | H7 | 176.6° | 180.0° |
| H1 | C4 | O11 | H11 | 60.2° | 60.0° |
| H2 | C2 | C3 | H7 | 171.3° | 180.0° |
| H2 | C2 | C1 | H8 | 31.7° | 65.1° |
| H2 | C2 | C1 | H9 | 152.1° | 175.0° |
| H2 | C2 | C7 | H13 | 176.0° | 179.9° |
| H3 | C6 | C5 | H5 | 72.7° | 60.0° |
| H3 | C6 | C7 | H13 | 48.1° | 60.0° |
| H4 | C6 | C5 | H5 | 48.4° | 60.1° |
| H4 | C6 | C7 | H13 | 169.2° | 180.0° |
| H5 | C5 | O12 | H12 | 65.9° | 59.9° |
| H6 | O10 | C3 | H7 | 59.8° | 59.9° |
| H8 | C1 | O8 | H10 | 60.2° | 59.9° |
| H9 | C1 | O8 | H10 | 60.2° | 60.0° |
| H13 | C7 | O13 | H14 | 64.4° | 60.1° |
