A1II1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.43Å | 1.45Å | |
| C4 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | N3 | trip | 1.14Å | 1.15Å | |
| C1 | CL1 | sing | 1.74Å | 1.73Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | CL2 | sing | 1.74Å | 48.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C3 | 113.1° | 109.5° |
| C7 | C6 | H2 | 108.6° | 109.5° |
| C7 | C6 | H3 | 108.5° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.4° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C6 | C3 | N2 | 117.7° | 119.9° |
| C6 | C3 | C2 | 122.6° | 119.9° |
| C3 | C6 | H2 | 108.6° | 109.5° |
| C3 | C6 | H3 | 108.6° | 109.4° |
| N2 | C3 | C2 | 119.7° | 120.2° |
| C3 | N2 | C4 | 117.9° | 119.9° |
| C3 | C2 | N1 | 122.9° | 120.2° |
| C3 | C2 | CL2 | 79.4° | 119.9° |
| N2 | C4 | C5 | 116.9° | 120.1° |
| N2 | C4 | C1 | 121.4° | 119.8° |
| C2 | N1 | C1 | 116.7° | 120.0° |
| N1 | C2 | CL2 | 153.7° | 119.9° |
| C5 | C4 | C1 | 121.6° | 120.1° |
| C4 | C5 | N3 | 179.4° | 180.0° |
| C4 | C1 | N1 | 121.3° | 119.9° |
| C4 | C1 | CL1 | 120.9° | 120.1° |
| N1 | C1 | CL1 | 117.8° | 120.1° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C3 | H2 | 120.6° | 120.0° |
| C7 | C6 | C3 | H3 | 120.5° | 120.0° |
| C7 | C6 | C3 | N2 | 87.2° | 90.0° |
| C7 | C6 | C3 | C2 | 92.3° | 89.8° |
| C7 | C6 | H2 | H3 | 118.3° | 120.0° |
| C6 | C7 | H4 | H5 | 120.0° | 120.0° |
| C6 | C7 | H4 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H6 | 120.0° | 119.9° |
| C6 | C3 | N2 | C2 | 179.4° | 179.7° |
| C6 | C3 | N2 | C4 | 179.2° | 179.9° |
| C6 | C3 | C2 | N1 | 179.4° | 180.0° |
| C3 | C6 | H2 | H3 | 118.4° | 120.0° |
| C3 | C6 | C7 | H4 | 180.0° | 60.0° |
| C3 | C6 | C7 | H5 | 60.0° | 60.0° |
| C3 | C6 | C7 | H6 | 60.0° | 180.0° |
| C6 | C3 | C2 | CL2 | 15.6° | 0.0° |
| N2 | C3 | C2 | N1 | 0.0° | 0.3° |
| C3 | N2 | C4 | C5 | 178.2° | 180.0° |
| C3 | N2 | C4 | C1 | 1.0° | 0.1° |
| N2 | C3 | C6 | H2 | 152.3° | 150.0° |
| N2 | C3 | C6 | H3 | 33.3° | 30.0° |
| N2 | C3 | C2 | CL2 | 164.9° | 179.7° |
| C2 | C3 | N2 | C4 | 0.3° | 0.3° |
| C3 | C2 | N1 | CL2 | 144.8° | 180.0° |
| C3 | C2 | N1 | C1 | 0.5° | 0.0° |
| C2 | C3 | C6 | H2 | 28.3° | 30.2° |
| C2 | C3 | C6 | H3 | 147.2° | 150.2° |
| N2 | C4 | C5 | C1 | 177.2° | 179.9° |
| N2 | C4 | C1 | N1 | 1.6° | 0.2° |
| N2 | C4 | C5 | N3 | 83.6° | 57.0° |
| N2 | C4 | C1 | CL1 | 179.4° | 180.0° |
| C2 | N1 | C1 | C4 | 1.3° | 0.2° |
| C2 | N1 | C1 | CL1 | 179.6° | 180.0° |
| C5 | C4 | C1 | N1 | 178.7° | 179.7° |
| C5 | C4 | C1 | CL1 | 2.3° | 0.1° |
| C4 | C1 | N1 | CL1 | 179.1° | 179.8° |
| C1 | C4 | C5 | N3 | 93.6° | 123.2° |
| C1 | N1 | C2 | CL2 | 144.3° | 180.0° |
| H2 | C6 | C7 | H4 | 59.4° | 180.0° |
| H2 | C6 | C7 | H5 | 60.6° | 60.0° |
| H2 | C6 | C7 | H6 | 179.5° | 59.9° |
| H3 | C6 | C7 | H4 | 59.5° | 60.0° |
| H3 | C6 | C7 | H5 | 179.5° | 180.0° |
| H3 | C6 | C7 | H6 | 60.5° | 60.1° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
