A1II4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C2 | sing | 1.51Å | 1.50Å | |
| N2 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C5 | trip | 1.14Å | 1.15Å | |
| C5 | C3 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | CL1 | sing | 1.74Å | 1.76Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C2 | N2 | 117.7° | 119.9° |
| C6 | C2 | C1 | 122.3° | 119.9° |
| C2 | C6 | H3 | 109.5° | 109.4° |
| C2 | C6 | H4 | 109.5° | 109.5° |
| C2 | C6 | H5 | 109.4° | 109.5° |
| C2 | N2 | C3 | 117.8° | 119.9° |
| N2 | C2 | C1 | 120.1° | 120.2° |
| N2 | C3 | C5 | 116.4° | 120.1° |
| N2 | C3 | C4 | 121.0° | 119.8° |
| C2 | C1 | N1 | 121.9° | 120.2° |
| C2 | C1 | CL1 | 117.5° | 120.0° |
| N3 | C5 | C3 | 178.0° | 180.0° |
| C5 | C3 | C4 | 122.6° | 120.1° |
| C3 | C4 | N1 | 121.2° | 119.9° |
| C3 | C4 | H2 | 119.4° | 120.1° |
| C1 | N1 | C4 | 118.0° | 120.1° |
| N1 | C1 | CL1 | 120.2° | 119.9° |
| N1 | C4 | H2 | 119.4° | 120.0° |
| H3 | C6 | H4 | 109.4° | 109.4° |
| H3 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C2 | N2 | C1 | 180.0° | 180.0° |
| C6 | C2 | N2 | C3 | 179.9° | 180.0° |
| C6 | C2 | C1 | N1 | 179.8° | 180.0° |
| C2 | C6 | H3 | H4 | 120.0° | 120.0° |
| C2 | C6 | H3 | H5 | 120.0° | 120.0° |
| C2 | C6 | H4 | H5 | 120.0° | 120.1° |
| C6 | C2 | C1 | CL1 | 7.0° | 0.2° |
| C2 | N2 | C3 | C5 | 179.9° | 179.7° |
| C2 | N2 | C3 | C4 | 0.3° | 0.3° |
| N2 | C2 | C1 | N1 | 0.2° | 0.1° |
| N2 | C2 | C6 | H3 | 0.0° | 90.0° |
| N2 | C2 | C6 | H4 | 120.0° | 30.0° |
| N2 | C2 | C6 | H5 | 120.0° | 150.0° |
| N2 | C2 | C1 | CL1 | 173.0° | 179.7° |
| C3 | N2 | C2 | C1 | 0.1° | 0.0° |
| N2 | C3 | C5 | N3 | 92.1° | 62.7° |
| N2 | C3 | C5 | C4 | 179.8° | 179.4° |
| N2 | C3 | C4 | N1 | 0.2° | 0.5° |
| N2 | C3 | C4 | H2 | 179.8° | 179.5° |
| C2 | C1 | N1 | CL1 | 172.6° | 179.8° |
| C2 | C1 | N1 | C4 | 0.2° | 0.2° |
| C1 | C2 | C6 | H3 | 180.0° | 90.0° |
| C1 | C2 | C6 | H4 | 60.0° | 150.1° |
| C1 | C2 | C6 | H5 | 60.0° | 30.0° |
| N3 | C5 | C3 | C4 | 87.7° | 117.9° |
| C5 | C3 | C4 | N1 | 180.0° | 180.0° |
| C5 | C3 | C4 | H2 | 0.0° | 0.0° |
| C3 | C4 | N1 | C1 | 0.0° | 0.5° |
| C3 | C4 | N1 | H2 | 180.0° | 180.0° |
| C1 | N1 | C4 | H2 | 179.9° | 179.5° |
| C4 | N1 | C1 | CL1 | 172.9° | 180.0° |
| H3 | C6 | H4 | H5 | 120.0° | 120.0° |
