A1AXP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | N1 | doub | 1.31Å | 1.29Å | Aromatic |
| C2 | O1 | sing | 1.34Å | 1.34Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.38Å | Aromatic |
| C3 | N2 | doub | 1.31Å | 1.30Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.46Å | |
| N2 | O1 | sing | 1.21Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | O2 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 128.6° | 126.5° |
| C1 | C2 | O1 | 118.0° | 126.4° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.4° |
| N1 | C2 | O1 | 113.3° | 107.1° |
| C2 | N1 | C3 | 102.7° | 105.6° |
| C2 | O1 | N2 | 106.4° | 110.1° |
| N1 | C3 | N2 | 115.1° | 107.1° |
| N1 | C3 | C4 | 121.5° | 126.4° |
| N2 | C3 | C4 | 123.4° | 126.5° |
| C3 | N2 | O1 | 102.4° | 110.1° |
| C3 | C4 | C5 | 119.3° | 120.1° |
| C3 | C4 | C10 | 121.7° | 120.2° |
| C5 | C4 | C10 | 119.0° | 119.7° |
| C4 | C5 | C6 | 120.7° | 119.9° |
| C4 | C5 | H5 | 119.6° | 120.1° |
| C4 | C10 | C9 | 120.3° | 119.9° |
| C4 | C10 | H10 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.6° | 120.1° |
| C6 | C5 | H5 | 119.6° | 120.1° |
| C5 | C6 | H6 | 119.7° | 119.9° |
| C6 | C7 | C8 | 120.2° | 119.9° |
| C6 | C7 | C9 | 118.5° | 120.2° |
| C7 | C6 | H6 | 119.7° | 119.9° |
| C8 | C7 | C9 | 121.2° | 119.9° |
| C7 | C8 | O2 | 109.0° | 109.4° |
| C7 | C8 | H82 | 109.6° | 109.5° |
| C7 | C8 | H83 | 109.6° | 109.5° |
| C7 | C9 | C10 | 120.9° | 120.2° |
| C7 | C9 | H9 | 119.6° | 119.9° |
| O2 | C8 | H82 | 109.6° | 109.5° |
| O2 | C8 | H83 | 109.6° | 109.5° |
| C8 | O2 | H2 | 109.5° | 114.0° |
| C9 | C10 | H10 | 119.9° | 120.1° |
| C10 | C9 | H9 | 119.6° | 119.9° |
| H13 | C1 | H11 | 109.5° | 109.5° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | O1 | 178.9° | 179.7° |
| C1 | C2 | N1 | C3 | 179.9° | 180.0° |
| C1 | C2 | O1 | N2 | 179.7° | 180.0° |
| C2 | C1 | H13 | H11 | 120.0° | 120.0° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | N1 | C3 | N2 | 1.4° | 0.2° |
| C2 | N1 | C3 | C4 | 179.7° | 179.9° |
| N1 | C2 | O1 | N2 | 0.6° | 0.3° |
| N1 | C2 | C1 | H13 | 0.0° | 90.0° |
| N1 | C2 | C1 | H11 | 120.0° | 150.0° |
| N1 | C2 | C1 | H12 | 120.0° | 30.0° |
| O1 | C2 | N1 | C3 | 1.2° | 0.3° |
| C2 | O1 | N2 | C3 | 0.2° | 0.2° |
| O1 | C2 | C1 | H13 | 178.9° | 90.4° |
| O1 | C2 | C1 | H11 | 61.1° | 29.6° |
| O1 | C2 | C1 | H12 | 58.9° | 149.6° |
| N1 | C3 | N2 | C4 | 178.3° | 180.0° |
| N1 | C3 | N2 | O1 | 1.0° | 0.0° |
| N1 | C3 | C4 | C5 | 23.9° | 180.0° |
| N1 | C3 | C4 | C10 | 154.4° | 0.1° |
| N2 | C3 | C4 | C5 | 154.3° | 0.0° |
| N2 | C3 | C4 | C10 | 27.4° | 180.0° |
| C4 | C3 | N2 | O1 | 179.3° | 179.9° |
| C3 | C4 | C5 | C10 | 178.4° | 180.0° |
| C3 | C4 | C5 | C6 | 179.2° | 180.0° |
| C3 | C4 | C10 | C9 | 178.9° | 179.8° |
| C3 | C4 | C10 | H10 | 1.1° | 0.1° |
| C3 | C4 | C5 | H5 | 0.8° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.0° |
| C5 | C4 | C10 | C9 | 0.6° | 0.2° |
| C5 | C4 | C10 | H10 | 179.4° | 180.0° |
| C4 | C5 | C6 | H6 | 179.1° | 180.0° |
| C10 | C4 | C5 | C6 | 0.9° | 0.0° |
| C4 | C10 | C9 | C7 | 0.3° | 0.5° |
| C4 | C10 | C9 | H10 | 180.0° | 179.8° |
| C10 | C4 | C5 | H5 | 179.2° | 180.0° |
| C4 | C10 | C9 | H9 | 179.7° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.9° | 179.9° |
| C5 | C6 | C7 | C9 | 0.6° | 0.3° |
| C6 | C7 | C8 | C9 | 179.3° | 179.8° |
| C6 | C7 | C8 | O2 | 68.5° | 90.1° |
| C6 | C7 | C9 | C10 | 0.3° | 0.5° |
| C7 | C6 | C5 | H5 | 179.2° | 179.9° |
| C6 | C7 | C8 | H82 | 51.4° | 150.0° |
| C6 | C7 | C8 | H83 | 171.5° | 30.0° |
| C6 | C7 | C9 | H9 | 179.7° | 179.9° |
| C7 | C8 | O2 | H82 | 119.9° | 120.0° |
| C7 | C8 | O2 | H83 | 119.9° | 120.0° |
| C8 | C7 | C9 | C10 | 179.6° | 179.7° |
| C8 | C7 | C6 | H6 | 0.1° | 0.0° |
| C7 | C8 | H82 | H83 | 120.2° | 120.0° |
| C8 | C7 | C9 | H9 | 0.4° | 0.3° |
| C7 | C8 | O2 | H2 | 180.0° | 180.0° |
| C9 | C7 | C8 | O2 | 112.2° | 89.7° |
| C7 | C9 | C10 | H9 | 180.0° | 179.4° |
| C7 | C9 | C10 | H10 | 179.7° | 179.7° |
| C9 | C7 | C6 | H6 | 179.4° | 179.8° |
| C9 | C7 | C8 | H82 | 127.9° | 30.3° |
| C9 | C7 | C8 | H83 | 7.7° | 150.3° |
| O2 | C8 | H82 | H83 | 120.2° | 120.0° |
| H13 | C1 | H11 | H12 | 120.0° | 120.0° |
| H10 | C10 | C9 | H9 | 0.3° | 0.3° |
| H5 | C5 | C6 | H6 | 0.8° | 0.0° |
| H82 | C8 | O2 | H2 | 60.1° | 60.0° |
| H83 | C8 | O2 | H2 | 60.1° | 60.0° |
