LUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C9 | doub | 1.21Å | 1.28Å | |
| O11 | C9 | sing | 1.35Å | 1.26Å | |
| C9 | C3 | sing | 1.47Å | 1.45Å | |
| O13 | C12 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | doub | 1.33Å | 1.38Å | |
| C3 | C2 | sing | 1.51Å | 1.44Å | |
| C12 | C4 | sing | 1.51Å | 1.52Å | |
| C6 | C2 | sing | 1.53Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.34Å | |
| C2 | O1 | sing | 1.44Å | 1.40Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | O1 | sing | 1.44Å | 1.41Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| O11 | H6 | sing | 0.97Å | 0.95Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| O13 | H9 | sing | 0.97Å | 0.95Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C9 | O11 | 121.7° | 120.0° |
| O10 | C9 | C3 | 117.5° | 120.0° |
| O11 | C9 | C3 | 120.8° | 120.0° |
| C9 | O11 | H6 | 109.5° | 117.0° |
| C9 | C3 | C4 | 130.4° | 126.0° |
| C9 | C3 | C2 | 124.0° | 126.0° |
| O13 | C12 | C4 | 108.9° | 109.5° |
| O13 | C12 | H7 | 109.6° | 109.5° |
| O13 | C12 | H8 | 109.6° | 109.5° |
| C12 | O13 | H9 | 109.5° | 114.0° |
| C4 | C3 | C2 | 105.1° | 108.0° |
| C3 | C4 | C12 | 128.8° | 126.0° |
| C3 | C4 | C5 | 110.6° | 108.0° |
| C3 | C2 | C6 | 130.7° | 110.2° |
| C3 | C2 | O1 | 107.7° | 105.8° |
| C3 | C2 | H1 | 96.2° | 110.2° |
| C12 | C4 | C5 | 120.3° | 126.0° |
| C4 | C12 | H7 | 109.6° | 109.5° |
| C4 | C12 | H8 | 109.6° | 109.5° |
| C2 | C6 | C7 | 107.5° | 109.5° |
| C6 | C2 | O1 | 118.0° | 110.3° |
| C6 | C2 | H1 | 96.0° | 110.1° |
| C2 | C6 | H4 | 110.0° | 109.4° |
| C2 | C6 | H5 | 110.0° | 109.5° |
| C6 | C7 | C8 | 112.3° | 109.5° |
| C7 | C6 | H4 | 110.0° | 109.4° |
| C7 | C6 | H5 | 109.9° | 109.5° |
| C6 | C7 | H10 | 108.8° | 109.5° |
| C6 | C7 | H11 | 108.7° | 109.5° |
| C4 | C5 | O1 | 109.4° | 105.8° |
| C4 | C5 | H2 | 109.5° | 110.2° |
| C4 | C5 | H3 | 109.5° | 110.2° |
| C2 | O1 | C5 | 105.7° | 104.1° |
| O1 | C2 | H1 | 96.4° | 110.2° |
| C8 | C7 | H10 | 108.7° | 109.5° |
| C8 | C7 | H11 | 108.8° | 109.5° |
| C7 | C8 | H12 | 109.5° | 109.5° |
| C7 | C8 | H13 | 109.5° | 109.4° |
| C7 | C8 | H14 | 109.5° | 109.5° |
| O1 | C5 | H2 | 109.5° | 110.2° |
| O1 | C5 | H3 | 109.5° | 110.2° |
| H2 | C5 | H3 | 109.5° | 110.3° |
| H4 | C6 | H5 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H10 | C7 | H11 | 109.5° | 109.4° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.4° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C9 | O11 | C3 | 177.8° | 179.9° |
| O10 | C9 | C3 | C4 | 15.3° | 99.0° |
| O10 | C9 | C3 | C2 | 173.9° | 81.0° |
| O10 | C9 | O11 | H6 | 0.0° | 0.0° |
| O11 | C9 | C3 | C4 | 166.8° | 81.0° |
| O11 | C9 | C3 | C2 | 4.0° | 98.9° |
| C9 | C3 | C4 | C2 | 172.2° | 180.0° |
| C9 | C3 | C4 | C12 | 3.3° | 0.1° |
| C9 | C3 | C2 | C6 | 18.4° | 43.4° |
| C9 | C3 | C4 | C5 | 177.6° | 179.9° |
| C9 | C3 | C2 | O1 | 176.1° | 162.6° |
| C9 | C3 | C2 | H1 | 85.1° | 78.4° |
| C3 | C9 | O11 | H6 | 177.8° | 180.0° |
| O13 | C12 | C4 | C3 | 56.6° | 5.6° |
| O13 | C12 | C4 | H7 | 119.9° | 120.0° |
| O13 | C12 | C4 | H8 | 119.9° | 120.1° |
| O13 | C12 | C4 | C5 | 129.5° | 174.4° |
| O13 | C12 | H7 | H8 | 120.3° | 120.0° |
| C3 | C4 | C12 | C5 | 173.8° | 180.0° |
| C4 | C3 | C2 | C6 | 168.8° | 136.7° |
| C4 | C3 | C2 | O1 | 11.1° | 17.5° |
| C3 | C4 | C5 | O1 | 2.2° | 17.5° |
| C4 | C3 | C2 | H1 | 87.7° | 101.6° |
| C3 | C4 | C5 | H2 | 117.8° | 101.6° |
| C3 | C4 | C5 | H3 | 122.2° | 136.6° |
| C3 | C4 | C12 | H7 | 63.2° | 114.4° |
| C3 | C4 | C12 | H8 | 176.5° | 125.6° |
| C2 | C3 | C4 | C12 | 168.8° | 180.0° |
| C3 | C2 | C6 | O1 | 155.8° | 116.4° |
| C3 | C2 | C6 | H1 | 103.6° | 121.7° |
| C3 | C2 | C6 | C7 | 119.0° | 177.1° |
| C2 | C3 | C4 | C5 | 5.5° | 0.0° |
| C3 | C2 | O1 | H1 | 98.7° | 119.0° |
| C3 | C2 | O1 | C5 | 12.3° | 27.7° |
| C3 | C2 | C6 | H4 | 121.3° | 62.9° |
| C3 | C2 | C6 | H5 | 0.7° | 57.1° |
| C12 | C4 | C5 | O1 | 177.1° | 162.5° |
| C12 | C4 | C5 | H2 | 57.1° | 78.4° |
| C12 | C4 | C5 | H3 | 62.9° | 43.5° |
| C4 | C12 | H7 | H8 | 120.3° | 120.0° |
| C4 | C12 | O13 | H9 | 54.9° | 180.0° |
| C2 | C6 | C7 | H4 | 119.7° | 119.9° |
| C2 | C6 | C7 | H5 | 119.7° | 120.1° |
| C6 | C2 | O1 | H1 | 100.3° | 121.8° |
| C2 | C6 | C7 | C8 | 177.5° | 179.9° |
| C6 | C2 | O1 | C5 | 173.4° | 146.9° |
| C2 | C6 | H4 | H5 | 120.9° | 120.0° |
| C2 | C6 | C7 | H10 | 57.0° | 60.0° |
| C2 | C6 | C7 | H11 | 62.1° | 59.9° |
| C7 | C6 | C2 | O1 | 85.2° | 66.4° |
| C6 | C7 | C8 | H10 | 120.4° | 120.0° |
| C6 | C7 | C8 | H11 | 120.4° | 120.0° |
| C7 | C6 | C2 | H1 | 15.4° | 55.4° |
| C7 | C6 | H4 | H5 | 120.9° | 120.0° |
| C6 | C7 | H10 | H11 | 118.7° | 120.0° |
| C6 | C7 | C8 | H12 | 180.0° | 60.0° |
| C6 | C7 | C8 | H13 | 60.0° | 180.0° |
| C6 | C7 | C8 | H14 | 60.0° | 60.0° |
| C4 | C5 | O1 | C2 | 9.2° | 27.7° |
| C4 | C5 | O1 | H2 | 120.0° | 119.1° |
| C4 | C5 | O1 | H3 | 120.0° | 119.0° |
| C4 | C5 | H2 | H3 | 120.0° | 121.8° |
| C5 | C4 | C12 | H7 | 110.6° | 65.6° |
| C5 | C4 | C12 | H8 | 9.6° | 54.3° |
| C2 | O1 | C5 | H2 | 110.8° | 91.4° |
| C2 | O1 | C5 | H3 | 129.1° | 146.8° |
| O1 | C2 | C6 | H4 | 34.5° | 53.5° |
| O1 | C2 | C6 | H5 | 155.2° | 173.5° |
| C8 | C7 | C6 | H4 | 62.8° | 60.0° |
| C8 | C7 | C6 | H5 | 57.8° | 59.9° |
| C8 | C7 | H10 | H11 | 118.7° | 120.0° |
| C7 | C8 | H12 | H13 | 120.0° | 120.0° |
| C7 | C8 | H12 | H14 | 120.0° | 120.0° |
| C7 | C8 | H13 | H14 | 120.0° | 120.0° |
| C5 | O1 | C2 | H1 | 86.3° | 91.3° |
| O1 | C5 | H2 | H3 | 120.0° | 121.8° |
| H1 | C2 | C6 | H4 | 135.1° | 175.3° |
| H1 | C2 | C6 | H5 | 104.3° | 64.7° |
| H4 | C6 | C7 | H10 | 176.8° | 179.9° |
| H4 | C6 | C7 | H11 | 57.6° | 60.0° |
| H5 | C6 | C7 | H10 | 62.6° | 60.1° |
| H5 | C6 | C7 | H11 | 178.2° | 180.0° |
| H7 | C12 | O13 | H9 | 65.0° | 60.0° |
| H8 | C12 | O13 | H9 | 174.8° | 59.9° |
| H10 | C7 | C8 | H12 | 59.6° | 60.0° |
| H10 | C7 | C8 | H13 | 179.6° | 60.0° |
| H10 | C7 | C8 | H14 | 60.4° | 180.0° |
| H11 | C7 | C8 | H12 | 59.6° | 180.0° |
| H11 | C7 | C8 | H13 | 60.4° | 60.0° |
| H11 | C7 | C8 | H14 | 179.6° | 60.0° |
| H12 | C8 | H13 | H14 | 119.9° | 120.0° |
