LXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O5 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | N2 | sing | 1.46Å | 1.49Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.62Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.63Å | |
| O4 | C4 | sing | 1.43Å | 1.47Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.58Å | |
| C5 | O5 | sing | 1.43Å | 1.46Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| N2 | C7 | sing | 1.35Å | 1.50Å | |
| C7 | O7 | doub | 1.21Å | 1.20Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C1 | O5 | 113.0° | 109.5° |
| O1 | C1 | C2 | 100.7° | 109.5° |
| O1 | C1 | H1 | 113.7° | 109.5° |
| O5 | C1 | C2 | 111.4° | 109.4° |
| O5 | C1 | H1 | 103.3° | 109.5° |
| C1 | O5 | C5 | 111.1° | 114.2° |
| C2 | C1 | H1 | 115.1° | 109.5° |
| C1 | C2 | C3 | 110.9° | 109.2° |
| C1 | C2 | N2 | 110.3° | 109.5° |
| C1 | C2 | H2 | 108.0° | 109.5° |
| C3 | C2 | N2 | 109.8° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.6° |
| C2 | C3 | C4 | 116.5° | 109.0° |
| C2 | C3 | O3 | 109.9° | 109.5° |
| C2 | C3 | H3 | 103.8° | 109.6° |
| N2 | C2 | H2 | 109.1° | 109.5° |
| C2 | N2 | C7 | 123.8° | 120.0° |
| C2 | N2 | HN2 | 118.1° | 120.0° |
| C4 | C3 | O3 | 108.2° | 109.6° |
| C4 | C3 | H3 | 105.6° | 109.6° |
| C3 | C4 | C5 | 115.5° | 109.2° |
| C3 | C4 | O4 | 106.5° | 109.5° |
| C3 | C4 | H4 | 107.3° | 109.5° |
| O3 | C3 | H3 | 112.8° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 109.0° | 109.6° |
| C5 | C4 | H4 | 104.7° | 109.5° |
| C4 | C5 | C6 | 113.7° | 109.4° |
| C4 | C5 | O5 | 115.7° | 109.4° |
| C4 | C5 | H5 | 102.4° | 109.5° |
| O4 | C4 | H4 | 114.0° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C5 | O5 | 111.7° | 109.5° |
| C6 | C5 | H5 | 107.3° | 109.5° |
| C5 | C6 | O6 | 112.3° | 109.4° |
| C5 | C6 | H61 | 108.5° | 109.5° |
| C5 | C6 | H62 | 107.9° | 109.5° |
| O5 | C5 | H5 | 104.8° | 109.5° |
| O6 | C6 | H61 | 108.6° | 109.5° |
| O6 | C6 | H62 | 107.9° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 113.9° |
| H61 | C6 | H62 | 111.7° | 109.5° |
| N2 | C7 | O7 | 121.8° | 120.0° |
| N2 | C7 | C8 | 119.2° | 120.0° |
| C7 | N2 | HN2 | 118.1° | 120.0° |
| O7 | C7 | C8 | 118.3° | 120.0° |
| C7 | C8 | H81 | 109.5° | 109.5° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.4° | 109.5° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O5 | C2 | 112.5° | 120.0° |
| O1 | C1 | O5 | H1 | 123.3° | 120.0° |
| O1 | C1 | C2 | H1 | 122.6° | 120.0° |
| O1 | C1 | C2 | C3 | 178.9° | 177.6° |
| O1 | C1 | C2 | N2 | 57.0° | 62.5° |
| O1 | C1 | C2 | H2 | 62.3° | 57.6° |
| O1 | C1 | O5 | C5 | 173.5° | 178.8° |
| HO1 | O1 | C1 | O5 | 46.7° | 60.1° |
| HO1 | O1 | C1 | C2 | 165.6° | 179.9° |
| HO1 | O1 | C1 | H1 | 70.7° | 59.9° |
| O5 | C1 | C2 | H1 | 117.2° | 119.9° |
| O5 | C1 | C2 | C3 | 61.0° | 57.6° |
| O5 | C1 | C2 | N2 | 177.1° | 177.5° |
| O5 | C1 | C2 | H2 | 57.8° | 62.4° |
| C1 | O5 | C5 | C4 | 42.6° | 61.2° |
| C1 | O5 | C5 | C6 | 174.7° | 178.9° |
| C1 | O5 | C5 | H5 | 69.4° | 58.8° |
| C1 | C2 | C3 | N2 | 122.2° | 119.9° |
| C1 | C2 | C3 | H2 | 118.5° | 119.9° |
| C1 | C2 | N2 | H2 | 118.6° | 120.1° |
| C1 | C2 | C3 | C4 | 20.4° | 57.0° |
| C1 | C2 | C3 | O3 | 103.1° | 62.9° |
| C1 | C2 | C3 | H3 | 136.0° | 176.9° |
| C2 | C1 | O5 | C5 | 74.0° | 61.2° |
| C1 | C2 | N2 | C7 | 129.8° | 85.0° |
| C1 | C2 | N2 | HN2 | 50.2° | 95.0° |
| H1 | C1 | C2 | C3 | 56.2° | 62.4° |
| H1 | C1 | C2 | N2 | 65.7° | 57.5° |
| H1 | C1 | C2 | H2 | 175.1° | 177.7° |
| H1 | C1 | O5 | C5 | 50.2° | 58.8° |
| C3 | C2 | N2 | H2 | 118.9° | 120.2° |
| C2 | C3 | C4 | O3 | 124.4° | 119.9° |
| C2 | C3 | C4 | H3 | 114.6° | 119.9° |
| C2 | C3 | O3 | H3 | 115.3° | 120.2° |
| C2 | C3 | C4 | C5 | 5.3° | 57.0° |
| C2 | C3 | C4 | O4 | 126.4° | 63.0° |
| C2 | C3 | C4 | H4 | 111.1° | 176.9° |
| C3 | C2 | N2 | C7 | 107.7° | 155.4° |
| C3 | C2 | N2 | HN2 | 72.3° | 24.7° |
| C2 | C3 | O3 | HO3 | 109.4° | 180.0° |
| N2 | C2 | C3 | C4 | 142.6° | 176.9° |
| N2 | C2 | C3 | O3 | 19.1° | 57.0° |
| N2 | C2 | C3 | H3 | 101.8° | 63.2° |
| C2 | N2 | C7 | HN2 | 180.0° | 180.0° |
| C2 | N2 | C7 | O7 | 20.1° | 0.0° |
| C2 | N2 | C7 | C8 | 169.9° | 180.0° |
| H2 | C2 | C3 | C4 | 98.1° | 62.9° |
| H2 | C2 | C3 | O3 | 138.3° | 177.2° |
| H2 | C2 | C3 | H3 | 17.5° | 57.0° |
| H2 | C2 | N2 | C7 | 11.2° | 35.1° |
| H2 | C2 | N2 | HN2 | 168.8° | 144.9° |
| C4 | C3 | O3 | H3 | 116.5° | 120.3° |
| C3 | C4 | C5 | O4 | 119.8° | 119.9° |
| C3 | C4 | C5 | H4 | 117.8° | 119.9° |
| C3 | C4 | O4 | H4 | 118.2° | 120.1° |
| C3 | C4 | C5 | C6 | 135.9° | 177.6° |
| C3 | C4 | C5 | O5 | 4.7° | 57.6° |
| C3 | C4 | C5 | H5 | 108.7° | 62.4° |
| C4 | C3 | O3 | HO3 | 18.9° | 60.5° |
| C3 | C4 | O4 | HO4 | 19.2° | 180.0° |
| O3 | C3 | C4 | C5 | 129.6° | 62.9° |
| O3 | C3 | C4 | O4 | 109.2° | 177.2° |
| O3 | C3 | C4 | H4 | 13.3° | 57.0° |
| H3 | C3 | C4 | C5 | 109.3° | 176.9° |
| H3 | C3 | C4 | O4 | 11.8° | 56.9° |
| H3 | C3 | C4 | H4 | 134.3° | 63.2° |
| H3 | C3 | O3 | HO3 | 135.3° | 59.8° |
| C5 | C4 | O4 | H4 | 116.6° | 120.2° |
| C4 | C5 | C6 | O5 | 133.1° | 119.9° |
| C4 | C5 | C6 | H5 | 112.5° | 120.0° |
| C4 | C5 | O5 | H5 | 112.0° | 120.0° |
| C4 | C5 | C6 | O6 | 28.2° | 175.0° |
| C4 | C5 | C6 | H61 | 148.2° | 55.0° |
| C4 | C5 | C6 | H62 | 90.6° | 65.1° |
| C5 | C4 | O4 | HO4 | 144.4° | 60.3° |
| O4 | C4 | C5 | C6 | 16.1° | 57.7° |
| O4 | C4 | C5 | O5 | 115.1° | 62.3° |
| O4 | C4 | C5 | H5 | 131.5° | 177.7° |
| H4 | C4 | C5 | C6 | 106.3° | 62.5° |
| H4 | C4 | C5 | O5 | 122.5° | 177.5° |
| H4 | C4 | C5 | H5 | 9.1° | 57.5° |
| H4 | C4 | O4 | HO4 | 99.0° | 59.9° |
| C6 | C5 | O5 | H5 | 115.9° | 120.1° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 118.8° | 119.9° |
| C5 | C6 | H61 | H62 | 118.8° | 120.0° |
| C5 | C6 | O6 | HO6 | 23.9° | 180.0° |
| O5 | C5 | C6 | O6 | 105.0° | 65.1° |
| O5 | C5 | C6 | H61 | 15.0° | 175.0° |
| O5 | C5 | C6 | H62 | 136.2° | 54.9° |
| H5 | C5 | C6 | O6 | 140.7° | 55.0° |
| H5 | C5 | C6 | H61 | 99.3° | 64.9° |
| H5 | C5 | C6 | H62 | 21.9° | 175.0° |
| O6 | C6 | H61 | H62 | 118.9° | 120.0° |
| H61 | C6 | O6 | HO6 | 96.1° | 60.0° |
| H62 | C6 | O6 | HO6 | 142.7° | 60.1° |
| N2 | C7 | O7 | C8 | 170.1° | 180.0° |
| N2 | C7 | C8 | H81 | 0.5° | 180.0° |
| N2 | C7 | C8 | H82 | 120.5° | 59.9° |
| N2 | C7 | C8 | H83 | 119.5° | 60.0° |
| O7 | C7 | C8 | H81 | 169.9° | 0.0° |
| O7 | C7 | C8 | H82 | 49.9° | 120.0° |
| O7 | C7 | C8 | H83 | 70.1° | 120.1° |
| O7 | C7 | N2 | HN2 | 159.9° | 180.0° |
| C7 | C8 | H81 | H82 | 120.0° | 120.1° |
| C7 | C8 | H81 | H83 | 120.0° | 120.0° |
| C7 | C8 | H82 | H83 | 120.0° | 120.0° |
| C8 | C7 | N2 | HN2 | 10.1° | 0.1° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
