6AV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C7 | sing | 1.34Å | 1.36Å | Aromatic |
| N2 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
| C8 | N1 | sing | 1.36Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | C5 | sing | 1.40Å | 1.33Å | |
| C5 | C | doub | 1.39Å | 1.50Å | Aromatic |
| C2 | CL | sing | 1.74Å | 1.79Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C | N | sing | 1.40Å | 1.36Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N2 | C8 | 109.1° | 109.4° |
| N2 | C7 | C6 | 108.7° | 108.2° |
| N2 | C7 | H4 | 125.7° | 126.0° |
| N2 | C8 | N1 | 103.8° | 108.6° |
| N2 | C8 | H5 | 128.1° | 125.8° |
| C3 | C4 | C5 | 121.9° | 120.0° |
| C4 | C3 | C2 | 121.0° | 120.2° |
| C4 | C3 | H1 | 119.5° | 120.0° |
| C3 | C4 | H2 | 119.0° | 120.0° |
| C4 | C5 | N1 | 120.2° | 120.1° |
| C4 | C5 | C | 115.6° | 119.9° |
| C5 | C4 | H2 | 119.1° | 120.0° |
| C7 | C6 | N1 | 102.6° | 106.8° |
| C7 | C6 | H3 | 128.7° | 126.6° |
| C6 | C7 | H4 | 125.6° | 125.8° |
| C8 | N1 | C6 | 115.8° | 107.1° |
| C8 | N1 | C5 | 121.6° | 126.5° |
| N1 | C8 | H5 | 128.1° | 125.7° |
| C3 | C2 | CL | 118.8° | 119.9° |
| C3 | C2 | C1 | 121.3° | 120.2° |
| C2 | C3 | H1 | 119.5° | 119.8° |
| C6 | N1 | C5 | 122.5° | 126.4° |
| N1 | C6 | H3 | 128.7° | 126.6° |
| N1 | C5 | C | 124.2° | 120.0° |
| C5 | C | C1 | 121.2° | 119.8° |
| C5 | C | N | 120.2° | 120.1° |
| CL | C2 | C1 | 119.9° | 119.9° |
| C2 | C1 | C | 119.0° | 120.0° |
| C2 | C1 | H6 | 120.5° | 120.1° |
| C1 | C | N | 118.6° | 120.1° |
| C | C1 | H6 | 120.5° | 119.9° |
| C | N | H7 | 109.5° | 120.0° |
| C | N | H8 | 109.5° | 119.9° |
| H7 | N | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | N2 | C8 | N1 | 0.9° | 0.4° |
| N2 | C7 | C6 | N1 | 0.8° | 0.0° |
| N2 | C7 | C6 | H3 | 179.2° | 180.0° |
| C7 | N2 | C8 | H5 | 179.1° | 179.7° |
| C8 | N2 | C7 | C6 | 0.1° | 0.3° |
| N2 | C8 | N1 | H5 | 180.0° | 179.9° |
| N2 | C8 | N1 | C6 | 1.5° | 0.4° |
| N2 | C8 | N1 | C5 | 178.8° | 179.8° |
| C8 | N2 | C7 | H4 | 179.9° | 179.8° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | N1 | 179.5° | 180.0° |
| C3 | C4 | C5 | C | 0.6° | 0.1° |
| C4 | C3 | C2 | CL | 179.7° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.4° |
| C4 | C5 | N1 | C8 | 101.6° | 129.6° |
| C5 | C4 | C3 | C2 | 0.4° | 0.1° |
| C4 | C5 | N1 | C6 | 75.4° | 50.1° |
| C4 | C5 | N1 | C | 178.8° | 179.8° |
| C4 | C5 | C | C1 | 0.4° | 0.2° |
| C4 | C5 | C | N | 179.9° | 179.8° |
| C5 | C4 | C3 | H1 | 179.6° | 179.9° |
| C7 | C6 | N1 | C8 | 1.4° | 0.2° |
| C7 | C6 | N1 | H3 | 180.0° | 180.0° |
| C7 | C6 | N1 | C5 | 178.7° | 180.0° |
| C8 | N1 | C6 | C5 | 177.2° | 179.7° |
| C8 | N1 | C5 | C | 77.1° | 50.5° |
| C8 | N1 | C6 | H3 | 178.5° | 179.8° |
| C3 | C2 | CL | C1 | 179.6° | 179.8° |
| C3 | C2 | C1 | C | 0.1° | 0.3° |
| C2 | C3 | C4 | H2 | 179.6° | 180.0° |
| C3 | C2 | C1 | H6 | 179.9° | 179.8° |
| C6 | N1 | C5 | C | 105.8° | 129.8° |
| N1 | C6 | C7 | H4 | 179.3° | 179.9° |
| C6 | N1 | C8 | H5 | 178.5° | 179.7° |
| N1 | C5 | C | C1 | 179.3° | 180.0° |
| N1 | C5 | C | N | 1.2° | 0.0° |
| N1 | C5 | C4 | H2 | 0.6° | 0.1° |
| C5 | N1 | C6 | H3 | 1.3° | 0.0° |
| C5 | N1 | C8 | H5 | 1.2° | 0.0° |
| C5 | C | C1 | C2 | 0.1° | 0.0° |
| C5 | C | C1 | N | 179.5° | 180.0° |
| C | C5 | C4 | H2 | 179.4° | 179.7° |
| C5 | C | C1 | H6 | 179.9° | 179.9° |
| C5 | C | N | H7 | 180.0° | 0.0° |
| C5 | C | N | H8 | 60.0° | 180.0° |
| CL | C2 | C1 | C | 179.5° | 179.9° |
| CL | C2 | C3 | H1 | 0.3° | 0.0° |
| CL | C2 | C1 | H6 | 0.5° | 0.0° |
| C2 | C1 | C | H6 | 180.0° | 179.9° |
| C2 | C1 | C | N | 179.6° | 180.0° |
| C1 | C2 | C3 | H1 | 179.9° | 179.7° |
| C1 | C | N | H7 | 0.5° | 180.0° |
| C1 | C | N | H8 | 119.5° | 0.0° |
| N | C | C1 | H6 | 0.4° | 0.1° |
| C | N | H7 | H8 | 120.0° | 179.9° |
| H1 | C3 | C4 | H2 | 0.4° | 0.1° |
| H3 | C6 | C7 | H4 | 0.8° | 0.1° |
