LXA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.39Å | |
| O | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C9 | C8 | doub | 1.37Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| O1 | C2 | doub | 1.21Å | 1.20Å | |
| C8 | C7 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | N | sing | 1.35Å | 1.40Å | |
| C10 | N2 | sing | 1.36Å | 1.43Å | Aromatic |
| C10 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| N2 | C4 | doub | 1.30Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C3 | sing | 1.47Å | 1.45Å | |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.0° | 114.0° |
| O | C | H6 | 109.5° | 109.5° |
| O | C | H7 | 109.4° | 109.5° |
| O | C | H8 | 109.5° | 109.5° |
| O | C1 | C2 | 106.5° | 109.4° |
| O | C1 | H9 | 110.2° | 109.5° |
| O | C1 | H10 | 110.2° | 109.4° |
| C1 | C2 | O1 | 122.2° | 120.0° |
| C1 | C2 | N | 115.2° | 120.0° |
| C2 | C1 | H9 | 110.2° | 109.5° |
| C2 | C1 | H10 | 110.2° | 109.5° |
| C8 | C9 | C10 | 117.2° | 119.9° |
| C9 | C8 | C7 | 122.1° | 120.7° |
| C9 | C8 | H4 | 118.9° | 119.6° |
| C8 | C9 | H13 | 121.4° | 120.1° |
| C9 | C10 | N2 | 131.0° | 133.6° |
| C9 | C10 | C5 | 119.7° | 119.5° |
| C10 | C9 | H13 | 121.4° | 120.1° |
| O1 | C2 | N | 122.6° | 120.0° |
| C8 | C7 | C6 | 119.6° | 120.4° |
| C8 | C7 | H3 | 120.2° | 119.8° |
| C7 | C8 | H4 | 118.9° | 119.7° |
| C2 | N | C3 | 124.6° | 120.0° |
| C2 | N | H5 | 117.7° | 120.0° |
| N2 | C10 | C5 | 109.3° | 107.0° |
| C10 | N2 | C4 | 104.5° | 109.6° |
| C10 | C5 | C6 | 123.6° | 119.9° |
| C10 | C5 | N1 | 106.0° | 106.0° |
| N2 | C4 | C3 | 126.7° | 124.9° |
| N2 | C4 | N1 | 111.4° | 110.1° |
| C7 | C6 | C5 | 117.8° | 119.7° |
| C7 | C6 | H2 | 121.1° | 120.2° |
| C6 | C7 | H3 | 120.2° | 119.8° |
| N | C3 | C4 | 109.2° | 109.5° |
| C3 | N | H5 | 117.7° | 120.0° |
| N | C3 | H11 | 109.5° | 109.5° |
| N | C3 | H12 | 109.5° | 109.4° |
| C6 | C5 | N1 | 130.4° | 134.1° |
| C5 | C6 | H2 | 121.1° | 120.1° |
| C5 | N1 | C4 | 108.8° | 107.3° |
| C5 | N1 | H1 | 125.6° | 126.4° |
| C3 | C4 | N1 | 121.9° | 124.9° |
| C4 | C3 | H11 | 109.5° | 109.5° |
| C4 | C3 | H12 | 109.5° | 109.5° |
| C4 | N1 | H1 | 125.6° | 126.3° |
| H6 | C | H7 | 109.4° | 109.5° |
| H6 | C | H8 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 176.6° | 180.0° |
| O | C | H6 | H7 | 120.0° | 120.0° |
| O | C | H6 | H8 | 120.0° | 120.0° |
| O | C | H7 | H8 | 120.0° | 120.0° |
| C | O | C1 | H9 | 57.1° | 60.0° |
| C | O | C1 | H10 | 63.9° | 60.0° |
| O | C1 | C2 | H9 | 119.5° | 120.0° |
| O | C1 | C2 | H10 | 119.5° | 119.9° |
| O | C1 | C2 | O1 | 20.5° | 0.1° |
| O | C1 | C2 | N | 159.4° | 180.0° |
| C1 | O | C | H6 | 180.0° | 179.9° |
| C1 | O | C | H7 | 60.0° | 60.0° |
| C1 | O | C | H8 | 60.0° | 60.0° |
| O | C1 | H9 | H10 | 121.4° | 120.0° |
| C1 | C2 | O1 | N | 179.9° | 180.0° |
| C1 | C2 | N | C3 | 179.4° | 180.0° |
| C1 | C2 | N | H5 | 0.6° | 0.0° |
| C2 | C1 | H9 | H10 | 121.4° | 120.0° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | N2 | 178.7° | 179.8° |
| C8 | C9 | C10 | C5 | 1.2° | 0.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.1° |
| C9 | C8 | C7 | H3 | 179.5° | 180.0° |
| C10 | C9 | C8 | C7 | 0.9° | 0.0° |
| C9 | C10 | N2 | C5 | 179.9° | 179.8° |
| C9 | C10 | N2 | C4 | 179.5° | 179.8° |
| C9 | C10 | C5 | C6 | 1.2° | 0.0° |
| C9 | C10 | C5 | N1 | 179.2° | 180.0° |
| C10 | C9 | C8 | H4 | 179.1° | 180.0° |
| O1 | C2 | N | C3 | 0.5° | 0.0° |
| O1 | C2 | N | H5 | 179.5° | 180.0° |
| O1 | C2 | C1 | H9 | 99.0° | 120.0° |
| O1 | C2 | C1 | H10 | 140.1° | 120.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C8 | C7 | C6 | H2 | 179.7° | 179.9° |
| C7 | C8 | C9 | H13 | 179.1° | 180.0° |
| C2 | N | C3 | H5 | 180.0° | 180.0° |
| C2 | N | C3 | C4 | 77.0° | 180.0° |
| N | C2 | C1 | H9 | 81.1° | 60.0° |
| N | C2 | C1 | H10 | 39.9° | 60.0° |
| C2 | N | C3 | H11 | 42.9° | 60.0° |
| C2 | N | C3 | H12 | 163.0° | 60.0° |
| N2 | C10 | C5 | C6 | 178.8° | 179.8° |
| N2 | C10 | C5 | N1 | 0.9° | 0.1° |
| C10 | N2 | C4 | C3 | 178.6° | 179.8° |
| C10 | N2 | C4 | N1 | 0.0° | 0.2° |
| N2 | C10 | C9 | H13 | 1.3° | 0.2° |
| C5 | C10 | N2 | C4 | 0.6° | 0.0° |
| C10 | C5 | C6 | C7 | 0.7° | 0.0° |
| C10 | C5 | C6 | N1 | 179.6° | 180.0° |
| C10 | C5 | N1 | C4 | 0.9° | 0.2° |
| C10 | C5 | N1 | H1 | 179.2° | 180.0° |
| C10 | C5 | C6 | H2 | 179.3° | 179.9° |
| C5 | C10 | C9 | H13 | 178.8° | 180.0° |
| N2 | C4 | C3 | N | 8.7° | 85.0° |
| N2 | C4 | N1 | C5 | 0.5° | 0.2° |
| N2 | C4 | C3 | N1 | 178.4° | 180.0° |
| N2 | C4 | N1 | H1 | 179.5° | 180.0° |
| N2 | C4 | C3 | H11 | 128.6° | 35.0° |
| N2 | C4 | C3 | H12 | 111.3° | 155.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | N1 | 179.8° | 180.0° |
| C6 | C7 | C8 | H4 | 179.5° | 179.9° |
| N | C3 | C4 | H11 | 120.0° | 120.0° |
| N | C3 | C4 | H12 | 119.9° | 120.0° |
| N | C3 | C4 | N1 | 169.8° | 95.0° |
| N | C3 | H11 | H12 | 120.1° | 119.9° |
| C6 | C5 | N1 | C4 | 178.8° | 179.7° |
| C6 | C5 | N1 | H1 | 1.2° | 0.0° |
| C5 | C6 | C7 | H3 | 179.7° | 179.9° |
| C5 | N1 | C4 | C3 | 178.1° | 179.7° |
| C5 | N1 | C4 | H1 | 180.0° | 179.8° |
| N1 | C5 | C6 | H2 | 0.2° | 0.0° |
| C3 | C4 | N1 | H1 | 1.9° | 0.1° |
| C4 | C3 | N | H5 | 103.0° | 0.0° |
| C4 | C3 | H11 | H12 | 120.1° | 120.0° |
| N1 | C4 | C3 | H11 | 49.8° | 145.0° |
| N1 | C4 | C3 | H12 | 70.3° | 25.0° |
| H2 | C6 | C7 | H3 | 0.3° | 0.0° |
| H3 | C7 | C8 | H4 | 0.5° | 0.0° |
| H4 | C8 | C9 | H13 | 0.9° | 0.0° |
| H5 | N | C3 | H11 | 137.1° | 120.0° |
| H5 | N | C3 | H12 | 17.0° | 120.0° |
| H6 | C | H7 | H8 | 120.0° | 119.9° |
