A1AXL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.35Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | O1 | sing | 1.43Å | 1.42Å | |
| C3 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C6 | sing | 1.40Å | 1.42Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 128.7° | 126.1° |
| C1 | C2 | N2 | 125.1° | 126.2° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 126.5° | 126.0° |
| C2 | C3 | C5 | 105.7° | 107.9° |
| C3 | C2 | N2 | 106.2° | 107.7° |
| C3 | C4 | O1 | 112.3° | 109.5° |
| C4 | C3 | C5 | 127.8° | 126.0° |
| C3 | C4 | H5 | 108.7° | 109.4° |
| C3 | C4 | H4 | 108.7° | 109.4° |
| O1 | C4 | H5 | 108.7° | 109.5° |
| O1 | C4 | H4 | 108.7° | 109.5° |
| C4 | O1 | H6 | 109.5° | 114.0° |
| C3 | C5 | N1 | 112.0° | 108.2° |
| C3 | C5 | H7 | 124.0° | 125.8° |
| C5 | N1 | N2 | 105.5° | 108.2° |
| N1 | C5 | H7 | 124.0° | 125.9° |
| N1 | N2 | C6 | 118.2° | 126.0° |
| N1 | N2 | C2 | 110.7° | 107.9° |
| N2 | C6 | C7 | 120.0° | 120.1° |
| C6 | N2 | C2 | 131.2° | 126.1° |
| N2 | C6 | C11 | 119.4° | 120.0° |
| C6 | C7 | C8 | 119.3° | 119.9° |
| C7 | C6 | C11 | 120.6° | 119.9° |
| C6 | C7 | H8 | 120.4° | 120.1° |
| C7 | C8 | C9 | 120.5° | 120.1° |
| C7 | C8 | H9 | 119.8° | 120.0° |
| C8 | C7 | H8 | 120.3° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.1° |
| C9 | C8 | H9 | 119.8° | 120.0° |
| C8 | C9 | H10 | 120.1° | 119.9° |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C9 | C10 | H11 | 119.8° | 119.9° |
| C10 | C9 | H10 | 120.1° | 119.9° |
| C10 | C11 | C6 | 119.4° | 119.9° |
| C11 | C10 | H11 | 119.8° | 120.0° |
| C10 | C11 | H12 | 120.3° | 120.1° |
| C6 | C11 | H12 | 120.3° | 120.0° |
| H5 | C4 | H4 | 109.5° | 109.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | C5 | 179.8° | 180.0° |
| C1 | C2 | N2 | N1 | 179.6° | 180.0° |
| C1 | C2 | N2 | C6 | 0.4° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | O1 | 90.9° | 180.0° |
| C2 | C3 | C5 | N1 | 0.2° | 0.0° |
| C3 | C2 | N2 | N1 | 0.4° | 0.0° |
| C3 | C2 | N2 | C6 | 179.5° | 179.9° |
| C2 | C3 | C4 | H5 | 148.6° | 60.0° |
| C2 | C3 | C4 | H4 | 29.5° | 60.0° |
| C2 | C3 | C5 | H7 | 179.8° | 180.0° |
| C3 | C2 | C1 | H1 | 90.0° | 95.1° |
| C3 | C2 | C1 | H2 | 150.0° | 144.9° |
| C3 | C2 | C1 | H3 | 30.0° | 24.9° |
| C3 | C4 | O1 | H5 | 120.4° | 120.0° |
| C3 | C4 | O1 | H4 | 120.4° | 120.0° |
| C4 | C3 | C5 | N1 | 179.9° | 180.0° |
| C4 | C3 | C2 | N2 | 179.8° | 180.0° |
| C3 | C4 | H5 | H4 | 118.7° | 120.0° |
| C4 | C3 | C5 | H7 | 0.0° | 0.0° |
| C3 | C4 | O1 | H6 | 180.0° | 180.0° |
| O1 | C4 | C3 | C5 | 88.9° | 0.0° |
| O1 | C4 | H5 | H4 | 118.7° | 120.0° |
| C3 | C5 | N1 | H7 | 180.0° | 180.0° |
| C3 | C5 | N1 | N2 | 0.4° | 0.0° |
| C5 | C3 | C2 | N2 | 0.1° | 0.0° |
| C5 | C3 | C4 | H5 | 31.5° | 120.0° |
| C5 | C3 | C4 | H4 | 150.7° | 119.9° |
| C5 | N1 | N2 | C6 | 179.7° | 179.9° |
| C5 | N1 | N2 | C2 | 0.5° | 0.0° |
| N1 | N2 | C6 | C2 | 179.1° | 179.9° |
| N1 | N2 | C6 | C7 | 130.6° | 42.0° |
| N1 | N2 | C6 | C11 | 48.3° | 137.7° |
| N2 | N1 | C5 | H7 | 179.6° | 180.0° |
| N2 | C6 | C7 | C11 | 178.9° | 179.7° |
| N2 | C6 | C7 | C8 | 179.6° | 179.7° |
| N2 | C6 | C11 | C10 | 179.5° | 179.7° |
| N2 | C6 | C11 | H12 | 0.5° | 0.3° |
| N2 | C6 | C7 | H8 | 0.4° | 0.3° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C6 | C11 | C10 | 0.6° | 0.0° |
| C7 | C6 | N2 | C2 | 50.3° | 137.9° |
| C6 | C7 | C8 | H9 | 179.6° | 180.0° |
| C7 | C6 | C11 | H12 | 179.4° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C6 | C11 | 0.7° | 0.1° |
| C7 | C8 | C9 | H10 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C9 | C8 | C7 | H8 | 179.6° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.3° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C9 | C10 | C11 | H12 | 179.7° | 179.9° |
| C10 | C11 | C6 | H12 | 180.0° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C2 | N2 | C6 | C11 | 130.8° | 42.4° |
| N2 | C2 | C1 | H1 | 90.0° | 84.9° |
| N2 | C2 | C1 | H2 | 30.0° | 35.1° |
| N2 | C2 | C1 | H3 | 150.0° | 155.1° |
| C6 | C11 | C10 | H11 | 179.7° | 180.0° |
| C11 | C6 | C7 | H8 | 179.3° | 180.0° |
| H5 | C4 | O1 | H6 | 59.6° | 60.0° |
| H4 | C4 | O1 | H6 | 59.6° | 60.1° |
| H9 | C8 | C7 | H8 | 0.4° | 0.0° |
| H9 | C8 | C9 | H10 | 0.0° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H11 | C10 | C11 | H12 | 0.3° | 0.0° |
| H11 | C10 | C9 | H10 | 0.0° | 0.1° |
