A1AXR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.47Å | |
| C8 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| C10 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | C11 | sing | 1.46Å | 1.45Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | O1 | sing | 1.34Å | 1.24Å | |
| C12 | O2 | doub | 1.21Å | 1.24Å | |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.9° | 119.9° |
| C1 | C2 | C7 | 121.2° | 119.9° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 121.3° | 120.1° |
| C3 | C2 | C7 | 117.9° | 120.2° |
| C2 | C3 | H4 | 119.3° | 119.9° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C4 | C3 | H4 | 119.3° | 119.9° |
| C3 | C4 | H5 | 119.7° | 120.1° |
| C4 | C5 | C6 | 118.2° | 119.7° |
| C4 | C5 | C8 | 120.9° | 120.2° |
| C5 | C4 | H5 | 119.7° | 120.1° |
| C5 | C6 | C7 | 120.6° | 119.9° |
| C6 | C5 | C8 | 120.9° | 120.1° |
| C5 | C6 | H6 | 119.7° | 120.1° |
| C6 | C7 | C2 | 121.4° | 120.1° |
| C7 | C6 | H6 | 119.7° | 120.0° |
| C6 | C7 | H7 | 119.3° | 120.0° |
| C5 | C8 | C9 | 129.1° | 126.1° |
| C5 | C8 | N2 | 120.5° | 126.0° |
| C8 | C9 | C10 | 105.4° | 107.8° |
| C9 | C8 | N2 | 110.4° | 107.9° |
| C8 | C9 | H8 | 127.3° | 126.0° |
| C9 | C10 | N1 | 107.0° | 108.0° |
| C9 | C10 | H9 | 126.5° | 126.0° |
| C10 | C9 | H8 | 127.3° | 126.1° |
| C10 | N1 | C11 | 128.5° | 125.9° |
| C10 | N1 | N2 | 112.0° | 108.2° |
| N1 | C10 | H9 | 126.5° | 126.0° |
| N1 | C11 | C12 | 112.1° | 109.5° |
| C11 | N1 | N2 | 119.5° | 125.9° |
| N1 | C11 | H11 | 108.8° | 109.5° |
| N1 | C11 | H10 | 108.8° | 109.5° |
| C11 | C12 | O1 | 117.2° | 120.0° |
| C11 | C12 | O2 | 117.0° | 120.0° |
| C12 | C11 | H11 | 108.8° | 109.4° |
| C12 | C11 | H10 | 108.8° | 109.4° |
| O1 | C12 | O2 | 125.8° | 120.0° |
| C12 | O1 | H12 | 109.5° | 117.0° |
| N1 | N2 | C8 | 105.2° | 108.1° |
| C2 | C7 | H7 | 119.3° | 119.9° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H11 | C11 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.6° | 179.8° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C7 | C6 | 179.7° | 179.8° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.2° | 0.0° |
| C1 | C2 | C7 | H7 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.5° |
| C3 | C2 | C1 | H2 | 90.2° | 89.9° |
| C3 | C2 | C1 | H1 | 149.8° | 150.1° |
| C3 | C2 | C1 | H3 | 29.8° | 30.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C3 | C2 | C7 | H7 | 179.8° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | C8 | 179.9° | 180.0° |
| C4 | C3 | C2 | C7 | 0.2° | 0.2° |
| C4 | C5 | C6 | C8 | 179.8° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.2° |
| C4 | C5 | C8 | C9 | 24.2° | 180.0° |
| C4 | C5 | C8 | N2 | 154.7° | 0.3° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C6 | C5 | C8 | C9 | 155.6° | 0.1° |
| C5 | C6 | C7 | C2 | 0.1° | 0.5° |
| C6 | C5 | C8 | N2 | 25.4° | 179.7° |
| C6 | C5 | C4 | H5 | 179.7° | 180.0° |
| C5 | C6 | C7 | H7 | 179.9° | 179.8° |
| C7 | C6 | C5 | C8 | 179.8° | 179.8° |
| C6 | C7 | C2 | H7 | 180.0° | 179.8° |
| C5 | C8 | C9 | N2 | 179.0° | 179.8° |
| C5 | C8 | C9 | C10 | 179.5° | 180.0° |
| C5 | C8 | N2 | N1 | 179.6° | 179.8° |
| C8 | C5 | C4 | H5 | 0.1° | 0.0° |
| C8 | C5 | C6 | H6 | 0.2° | 0.0° |
| C5 | C8 | C9 | H8 | 0.5° | 0.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | N1 | 0.4° | 0.0° |
| C9 | C8 | N2 | N1 | 0.4° | 0.4° |
| C8 | C9 | C10 | H9 | 179.6° | 179.8° |
| C9 | C10 | N1 | H9 | 180.0° | 179.7° |
| C9 | C10 | N1 | C11 | 179.7° | 179.8° |
| C9 | C10 | N1 | N2 | 0.1° | 0.3° |
| C10 | C9 | C8 | N2 | 0.5° | 0.2° |
| C10 | N1 | C11 | N2 | 179.8° | 180.0° |
| C10 | N1 | C11 | C12 | 57.8° | 125.0° |
| C10 | N1 | N2 | C8 | 0.2° | 0.4° |
| C10 | N1 | C11 | H11 | 178.2° | 5.0° |
| C10 | N1 | C11 | H10 | 62.6° | 115.1° |
| N1 | C10 | C9 | H8 | 179.6° | 180.0° |
| N1 | C11 | C12 | H11 | 120.4° | 120.0° |
| N1 | C11 | C12 | H10 | 120.4° | 120.0° |
| N1 | C11 | C12 | O1 | 92.3° | 180.0° |
| N1 | C11 | C12 | O2 | 87.9° | 0.0° |
| C11 | N1 | N2 | C8 | 180.0° | 179.6° |
| C11 | N1 | C10 | H9 | 0.3° | 0.0° |
| N1 | C11 | H11 | H10 | 118.8° | 120.1° |
| C11 | C12 | O1 | O2 | 179.7° | 180.0° |
| C12 | C11 | N1 | N2 | 122.4° | 55.0° |
| C12 | C11 | H11 | H10 | 118.8° | 119.9° |
| C11 | C12 | O1 | H12 | 179.7° | 180.0° |
| O1 | C12 | C11 | H11 | 147.3° | 60.0° |
| O1 | C12 | C11 | H10 | 28.0° | 60.0° |
| O2 | C12 | C11 | H11 | 32.4° | 120.0° |
| O2 | C12 | C11 | H10 | 151.7° | 120.0° |
| O2 | C12 | O1 | H12 | 0.0° | 0.0° |
| N2 | N1 | C10 | H9 | 179.9° | 180.0° |
| N2 | N1 | C11 | H11 | 2.0° | 174.9° |
| N2 | N1 | C11 | H10 | 117.2° | 65.0° |
| C7 | C2 | C1 | H2 | 90.2° | 90.3° |
| C7 | C2 | C1 | H1 | 29.8° | 29.7° |
| C7 | C2 | C1 | H3 | 149.8° | 149.7° |
| C7 | C2 | C3 | H4 | 179.8° | 179.8° |
| C2 | C7 | C6 | H6 | 179.9° | 179.8° |
| N2 | C8 | C9 | H8 | 179.5° | 179.7° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H9 | C10 | C9 | H8 | 0.4° | 0.3° |
| H4 | C3 | C4 | H5 | 0.0° | 0.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
