A1BF6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.35Å | 1.36Å | Aromatic |
| C2 | N | sing | 1.37Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| N | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C1 | sing | 1.33Å | 1.39Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 129.6° | 125.7° |
| C | C1 | N1 | 119.9° | 125.7° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C2 | N | 106.2° | 107.2° |
| C2 | C1 | N1 | 110.5° | 108.6° |
| C1 | C2 | H3 | 126.9° | 126.4° |
| C2 | N | C3 | 130.8° | 132.6° |
| C2 | N | C7 | 107.0° | 107.0° |
| N | C2 | H3 | 126.9° | 126.4° |
| N | C3 | C4 | 119.1° | 120.6° |
| C3 | N | C7 | 122.2° | 120.4° |
| N | C3 | H4 | 120.5° | 119.7° |
| C3 | C4 | C5 | 120.3° | 120.3° |
| C3 | C4 | H5 | 119.9° | 119.9° |
| C4 | C3 | H4 | 120.4° | 119.7° |
| C4 | C5 | C6 | 121.0° | 119.7° |
| C5 | C4 | H5 | 119.9° | 119.8° |
| C4 | C5 | H6 | 119.5° | 120.2° |
| C5 | C6 | C7 | 119.3° | 119.3° |
| C6 | C5 | H6 | 119.5° | 120.2° |
| C5 | C6 | H7 | 120.3° | 120.3° |
| C6 | C7 | N | 118.2° | 119.7° |
| C6 | C7 | N1 | 131.4° | 132.3° |
| C7 | C6 | H7 | 120.4° | 120.3° |
| N | C7 | N1 | 110.4° | 108.0° |
| C7 | N1 | C1 | 105.8° | 109.2° |
| H2 | C | H | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
| H | C | H1 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N1 | 179.2° | 180.0° |
| C | C1 | C2 | N | 179.4° | 180.0° |
| C | C1 | N1 | C7 | 179.0° | 180.0° |
| C1 | C | H2 | H | 120.0° | 120.1° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C | C1 | C2 | H3 | 0.7° | 0.1° |
| C1 | C2 | N | H3 | 180.0° | 179.9° |
| C1 | C2 | N | C3 | 179.0° | 180.0° |
| C1 | C2 | N | C7 | 0.6° | 0.0° |
| C2 | C1 | N1 | C7 | 0.3° | 0.0° |
| C2 | C1 | C | H2 | 179.2° | 90.1° |
| C2 | C1 | C | H | 60.8° | 30.0° |
| C2 | C1 | C | H1 | 59.1° | 150.0° |
| C2 | N | C3 | C7 | 178.3° | 180.0° |
| C2 | N | C3 | C4 | 177.7° | 180.0° |
| C2 | N | C7 | C6 | 177.3° | 180.0° |
| C2 | N | C7 | N1 | 0.8° | 0.0° |
| N | C2 | C1 | N1 | 0.2° | 0.0° |
| C2 | N | C3 | H4 | 2.3° | 0.1° |
| N | C3 | C4 | H4 | 180.0° | 179.9° |
| N | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | N | C7 | C6 | 1.3° | 0.0° |
| C3 | N | C7 | N1 | 179.4° | 180.0° |
| N | C3 | C4 | H5 | 179.4° | 179.9° |
| C3 | N | C2 | H3 | 1.0° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | N | C7 | 0.6° | 0.0° |
| C3 | C4 | C5 | H6 | 179.0° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C6 | H7 | 179.8° | 179.9° |
| C5 | C4 | C3 | H4 | 179.5° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 179.8° |
| C5 | C6 | C7 | N | 0.9° | 0.1° |
| C5 | C6 | C7 | N1 | 178.6° | 180.0° |
| C6 | C5 | C4 | H5 | 179.0° | 180.0° |
| C6 | C7 | N | N1 | 178.2° | 180.0° |
| C6 | C7 | N1 | C1 | 177.1° | 179.9° |
| C7 | C6 | C5 | H6 | 179.7° | 179.9° |
| N | C7 | N1 | C1 | 0.7° | 0.0° |
| N | C7 | C6 | H7 | 179.2° | 179.9° |
| C7 | N | C2 | H3 | 179.5° | 179.9° |
| C7 | N | C3 | H4 | 179.4° | 179.9° |
| N1 | C7 | C6 | H7 | 1.4° | 0.1° |
| N1 | C1 | C | H2 | 0.0° | 89.9° |
| N1 | C1 | C | H | 120.0° | 150.0° |
| N1 | C1 | C | H1 | 120.0° | 30.0° |
| N1 | C1 | C2 | H3 | 179.9° | 179.9° |
| H5 | C4 | C5 | H6 | 1.0° | 0.0° |
| H5 | C4 | C3 | H4 | 0.5° | 0.1° |
| H6 | C5 | C6 | H7 | 0.3° | 0.0° |
| H2 | C | H | H1 | 120.0° | 119.9° |
