A1AXT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.45Å | |
| O1 | C2 | sing | 1.36Å | 1.33Å | |
| C2 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.43Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.36Å | Aromatic |
| C7 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | 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 | |
| N2 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.8° | 117.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C2 | N1 | 122.2° | 119.9° |
| O1 | C2 | C8 | 116.8° | 119.9° |
| C2 | N1 | C3 | 119.9° | 122.5° |
| N1 | C2 | C8 | 120.9° | 120.1° |
| N1 | C3 | C4 | 123.7° | 121.4° |
| N1 | C3 | H4 | 118.1° | 119.3° |
| C3 | C4 | C5 | 117.5° | 118.9° |
| C4 | C3 | H4 | 118.1° | 119.4° |
| C3 | C4 | H5 | 121.3° | 120.5° |
| C4 | C5 | C6 | 134.9° | 135.2° |
| C4 | C5 | C8 | 118.6° | 118.7° |
| C5 | C4 | H5 | 121.3° | 120.6° |
| C5 | C6 | C7 | 107.0° | 107.0° |
| C6 | C5 | C8 | 106.4° | 106.1° |
| C5 | C6 | H6 | 126.5° | 126.5° |
| C6 | C7 | N2 | 110.1° | 109.9° |
| C7 | C6 | H6 | 126.5° | 126.5° |
| C6 | C7 | H7 | 124.9° | 125.0° |
| C7 | N2 | C8 | 108.7° | 109.9° |
| N2 | C7 | H7 | 124.9° | 125.1° |
| C7 | N2 | H8 | 125.6° | 125.1° |
| N2 | C8 | C2 | 133.0° | 134.4° |
| N2 | C8 | C5 | 107.7° | 107.1° |
| C8 | N2 | H8 | 125.7° | 125.0° |
| C2 | C8 | C5 | 119.3° | 118.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | N1 | 7.4° | 0.1° |
| C1 | O1 | C2 | C8 | 172.0° | 179.7° |
| O1 | C1 | H3 | H2 | 120.0° | 120.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C2 | N1 | C8 | 179.4° | 179.7° |
| O1 | C2 | N1 | C3 | 179.9° | 179.7° |
| O1 | C2 | C8 | N2 | 0.5° | 0.3° |
| O1 | C2 | C8 | C5 | 179.8° | 179.7° |
| C2 | O1 | C1 | H3 | 180.0° | 59.9° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H1 | 60.0° | 179.9° |
| C2 | N1 | C3 | C4 | 0.6° | 0.1° |
| N1 | C2 | C8 | N2 | 179.9° | 180.0° |
| N1 | C2 | C8 | C5 | 0.4° | 0.0° |
| C2 | N1 | C3 | H4 | 179.5° | 180.0° |
| N1 | C3 | C4 | H4 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 0.4° | 0.1° |
| C3 | N1 | C2 | C8 | 0.6° | 0.0° |
| N1 | C3 | C4 | H5 | 179.6° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 179.5° | 179.9° |
| C3 | C4 | C5 | C8 | 0.3° | 0.0° |
| C4 | C5 | C6 | C8 | 179.2° | 180.0° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | C8 | N2 | 180.0° | 180.0° |
| C4 | C5 | C8 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | H4 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 0.2° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N2 | 0.4° | 0.1° |
| C6 | C5 | C8 | N2 | 0.6° | 0.0° |
| C6 | C5 | C8 | C2 | 179.7° | 180.0° |
| C6 | C5 | C4 | H5 | 0.5° | 0.0° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| C6 | C7 | N2 | H7 | 180.0° | 180.0° |
| C6 | C7 | N2 | C8 | 0.0° | 0.0° |
| C7 | C6 | C5 | C8 | 0.6° | 0.1° |
| C6 | C7 | N2 | H8 | 180.0° | 179.9° |
| C7 | N2 | C8 | H8 | 180.0° | 179.9° |
| C7 | N2 | C8 | C2 | 180.0° | 180.0° |
| C7 | N2 | C8 | C5 | 0.3° | 0.0° |
| N2 | C7 | C6 | H6 | 179.6° | 180.0° |
| N2 | C8 | C2 | C5 | 179.7° | 180.0° |
| C8 | N2 | C7 | H7 | 180.0° | 180.0° |
| C2 | C8 | N2 | H8 | 0.0° | 0.1° |
| C8 | C5 | C4 | H5 | 179.7° | 180.0° |
| C8 | C5 | C6 | H6 | 179.4° | 179.9° |
| C5 | C8 | N2 | H8 | 179.6° | 179.9° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 0.4° | 0.1° |
| H6 | C6 | C7 | H7 | 0.4° | 0.1° |
| H7 | C7 | N2 | H8 | 0.0° | 0.1° |






