A1AX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.36Å | |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.43Å | |
| N1 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.34Å | Aromatic |
| C7 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
| N2 | C8 | doub | 1.31Å | 1.31Å | Aromatic |
| C5 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 119.4° | 119.9° |
| F1 | C1 | C9 | 118.5° | 120.0° |
| C1 | C2 | C3 | 118.3° | 120.1° |
| C2 | C1 | C9 | 122.1° | 120.0° |
| C1 | C2 | H1 | 120.9° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C3 | C2 | H1 | 120.9° | 119.9° |
| C2 | C3 | H2 | 119.6° | 120.0° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C3 | C4 | H3 | 120.3° | 120.0° |
| C4 | C3 | H2 | 119.6° | 119.9° |
| C4 | C5 | N1 | 120.0° | 120.1° |
| C4 | C5 | C9 | 120.2° | 119.9° |
| C5 | C4 | H3 | 120.3° | 120.0° |
| C5 | N1 | C6 | 126.8° | 126.5° |
| N1 | C5 | C9 | 119.8° | 120.0° |
| C5 | N1 | C8 | 126.7° | 126.5° |
| N1 | C6 | C7 | 106.4° | 106.9° |
| C6 | N1 | C8 | 106.5° | 107.0° |
| N1 | C6 | H4 | 126.8° | 126.6° |
| C6 | C7 | N2 | 110.4° | 108.2° |
| C7 | C6 | H4 | 126.8° | 126.6° |
| C6 | C7 | H5 | 124.8° | 125.9° |
| C7 | N2 | C8 | 105.2° | 109.4° |
| N2 | C7 | H5 | 124.8° | 125.9° |
| N2 | C8 | N1 | 111.5° | 108.5° |
| N2 | C8 | H6 | 124.2° | 125.7° |
| C5 | C9 | C1 | 119.2° | 119.9° |
| C5 | C9 | H7 | 120.4° | 120.0° |
| C1 | C9 | H7 | 120.4° | 120.1° |
| N1 | C8 | H6 | 124.2° | 125.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C9 | 180.0° | 179.2° |
| F1 | C1 | C2 | C3 | 180.0° | 180.0° |
| F1 | C1 | C9 | C5 | 180.0° | 179.7° |
| F1 | C1 | C2 | H1 | 0.0° | 0.9° |
| F1 | C1 | C9 | H7 | 0.0° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 179.1° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C2 | C1 | C9 | C5 | 0.0° | 0.5° |
| C1 | C2 | C3 | H2 | 179.9° | 179.5° |
| C2 | C1 | C9 | H7 | 180.0° | 179.5° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C9 | 0.0° | 0.8° |
| C2 | C3 | C4 | H3 | 179.9° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | N1 | 179.8° | 179.8° |
| C3 | C4 | C5 | C9 | 0.2° | 0.2° |
| C4 | C3 | C2 | H1 | 179.9° | 179.7° |
| C4 | C5 | N1 | C9 | 179.7° | 180.0° |
| C4 | C5 | N1 | C6 | 160.8° | 180.0° |
| C4 | C5 | C9 | C1 | 0.1° | 0.0° |
| C4 | C5 | N1 | C8 | 19.7° | 0.4° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | C5 | C9 | H7 | 179.9° | 180.0° |
| C5 | N1 | C6 | C8 | 179.5° | 179.7° |
| C5 | N1 | C6 | C7 | 179.8° | 179.7° |
| C5 | N1 | C8 | N2 | 179.7° | 179.7° |
| N1 | C5 | C9 | C1 | 179.7° | 180.0° |
| N1 | C5 | C4 | H3 | 0.2° | 0.0° |
| C5 | N1 | C6 | H4 | 0.2° | 0.4° |
| C5 | N1 | C8 | H6 | 0.3° | 0.3° |
| N1 | C5 | C9 | H7 | 0.3° | 0.0° |
| N1 | C6 | C7 | H4 | 180.0° | 179.9° |
| N1 | C6 | C7 | N2 | 0.2° | 0.1° |
| C6 | N1 | C8 | N2 | 0.2° | 0.0° |
| C6 | N1 | C5 | C9 | 19.5° | 0.0° |
| N1 | C6 | C7 | H5 | 179.8° | 180.0° |
| C6 | N1 | C8 | H6 | 179.8° | 180.0° |
| C6 | C7 | N2 | H5 | 180.0° | 180.0° |
| C6 | C7 | N2 | C8 | 0.1° | 0.0° |
| C7 | C6 | N1 | C8 | 0.2° | 0.1° |
| C7 | N2 | C8 | N1 | 0.0° | 0.0° |
| N2 | C7 | C6 | H4 | 179.8° | 180.0° |
| C7 | N2 | C8 | H6 | 180.0° | 180.0° |
| N2 | C8 | N1 | H6 | 180.0° | 180.0° |
| C8 | N2 | C7 | H5 | 179.9° | 180.0° |
| C5 | C9 | C1 | H7 | 180.0° | 180.0° |
| C9 | C5 | N1 | C8 | 159.9° | 179.6° |
| C9 | C5 | C4 | H3 | 179.9° | 180.0° |
| C9 | C1 | C2 | H1 | 180.0° | 180.0° |
| C8 | N1 | C6 | H4 | 179.8° | 180.0° |
| H3 | C4 | C3 | H2 | 0.1° | 0.2° |
| H4 | C6 | C7 | H5 | 0.2° | 0.1° |
| H1 | C2 | C3 | H2 | 0.1° | 0.4° |
