A1AX9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | trip | 1.14Å | 1.14Å | |
| C1 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C8 | sing | 1.35Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 178.6° | 179.9° |
| C1 | C2 | C3 | 121.0° | 120.1° |
| C1 | C2 | C7 | 119.3° | 120.1° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C3 | C2 | C7 | 119.7° | 119.8° |
| C2 | C3 | H1 | 120.2° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.2° |
| C4 | C3 | H1 | 120.2° | 120.0° |
| C3 | C4 | H2 | 119.5° | 119.9° |
| C4 | C5 | C6 | 118.9° | 120.2° |
| C5 | C4 | H2 | 119.5° | 119.9° |
| C4 | C5 | H3 | 120.6° | 119.9° |
| C5 | C6 | C7 | 121.1° | 120.0° |
| C5 | C6 | N2 | 120.1° | 120.0° |
| C6 | C5 | H3 | 120.5° | 119.9° |
| C7 | C6 | N2 | 118.8° | 120.0° |
| C6 | C7 | C2 | 119.8° | 119.8° |
| C6 | C7 | H4 | 120.1° | 120.1° |
| C6 | N2 | C8 | 128.6° | 126.1° |
| C6 | N2 | N3 | 119.6° | 126.0° |
| N2 | C8 | C9 | 107.3° | 107.7° |
| C8 | N2 | N3 | 111.8° | 107.9° |
| N2 | C8 | H5 | 126.4° | 126.1° |
| C8 | C9 | C10 | 105.5° | 107.9° |
| C9 | C8 | H5 | 126.4° | 126.2° |
| C8 | C9 | H6 | 127.2° | 126.0° |
| C9 | C10 | N3 | 111.3° | 108.3° |
| C9 | C10 | H7 | 124.4° | 125.8° |
| C10 | C9 | H6 | 127.2° | 126.1° |
| C10 | N3 | N2 | 104.1° | 108.2° |
| N3 | C10 | H7 | 124.3° | 125.9° |
| C2 | C7 | H4 | 120.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 90.5° | 150.2° |
| N1 | C1 | C2 | C7 | 89.5° | 29.5° |
| C1 | C2 | C3 | C7 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C7 | C6 | 180.0° | 179.7° |
| C1 | C2 | C3 | H1 | 0.0° | 0.0° |
| C1 | C2 | C7 | H4 | 0.0° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C3 | C2 | C7 | C6 | 0.0° | 0.5° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C7 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | C2 | C7 | 0.0° | 0.3° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.3° |
| C4 | C5 | C6 | N2 | 179.9° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | N2 | 179.8° | 179.8° |
| C5 | C6 | N2 | C8 | 1.6° | 5.0° |
| C5 | C6 | C7 | C2 | 0.0° | 0.5° |
| C5 | C6 | N2 | N3 | 178.4° | 174.5° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.7° |
| C7 | C6 | N2 | C8 | 178.2° | 174.8° |
| C6 | C7 | C2 | H4 | 180.0° | 179.8° |
| C7 | C6 | N2 | N3 | 1.7° | 5.7° |
| C7 | C6 | C5 | H3 | 180.0° | 179.8° |
| C6 | N2 | C8 | N3 | 180.0° | 179.6° |
| C6 | N2 | C8 | C9 | 179.9° | 180.0° |
| C6 | N2 | N3 | C10 | 179.9° | 180.0° |
| N2 | C6 | C7 | C2 | 179.8° | 179.7° |
| N2 | C6 | C5 | H3 | 0.1° | 0.0° |
| N2 | C6 | C7 | H4 | 0.1° | 0.1° |
| C6 | N2 | C8 | H5 | 0.0° | 0.3° |
| N2 | C8 | C9 | H5 | 180.0° | 179.8° |
| N2 | C8 | C9 | C10 | 0.0° | 0.2° |
| C8 | N2 | N3 | C10 | 0.1° | 0.5° |
| N2 | C8 | C9 | H6 | 180.0° | 179.7° |
| C8 | C9 | C10 | H6 | 180.0° | 179.9° |
| C8 | C9 | C10 | N3 | 0.0° | 0.1° |
| C9 | C8 | N2 | N3 | 0.1° | 0.4° |
| C8 | C9 | C10 | H7 | 180.0° | 179.7° |
| C9 | C10 | N3 | H7 | 180.0° | 179.7° |
| C9 | C10 | N3 | N2 | 0.1° | 0.3° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| N3 | C10 | C9 | H6 | 180.0° | 180.0° |
| C7 | C2 | C3 | H1 | 180.0° | 179.7° |
| N2 | N3 | C10 | H7 | 180.0° | 180.0° |
| N3 | N2 | C8 | H5 | 179.9° | 179.8° |
| H7 | C10 | C9 | H6 | 0.0° | 0.4° |
| H1 | C3 | C4 | H2 | 0.0° | 0.0° |
| H2 | C4 | C5 | H3 | 0.0° | 0.1° |
| H5 | C8 | C9 | H6 | 0.0° | 0.1° |
