A1BDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | F | sing | 1.35Å | 1.36Å | |
| C | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | N | doub | 1.31Å | 1.33Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.33Å | Aromatic |
| C2 | C | doub | 1.35Å | 1.36Å | Aromatic |
| N1 | H | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | C1 | 126.5° | 126.1° |
| F | C | C2 | 128.5° | 126.0° |
| C | C1 | N | 109.9° | 108.2° |
| C1 | C | C2 | 105.0° | 107.9° |
| C | C1 | H1 | 125.1° | 125.9° |
| C1 | N | N1 | 105.7° | 108.3° |
| N | C1 | H1 | 125.1° | 125.9° |
| N | N1 | C2 | 112.0° | 107.9° |
| N | N1 | H | 124.0° | 126.0° |
| N1 | C2 | C | 107.5° | 107.7° |
| C2 | N1 | H | 124.0° | 126.0° |
| N1 | C2 | H2 | 126.3° | 126.2° |
| C | C2 | H2 | 126.3° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C1 | C2 | 178.7° | 180.0° |
| F | C | C1 | N | 178.3° | 180.0° |
| F | C | C2 | N1 | 178.3° | 180.0° |
| F | C | C1 | H1 | 1.7° | 0.0° |
| F | C | C2 | H2 | 1.8° | 0.2° |
| C | C1 | N | H1 | 180.0° | 180.0° |
| C | C1 | N | N1 | 0.3° | 0.0° |
| C1 | C | C2 | N1 | 0.4° | 0.0° |
| C1 | C | C2 | H2 | 179.5° | 179.8° |
| C1 | N | N1 | C2 | 0.0° | 0.0° |
| N | C1 | C | C2 | 0.4° | 0.0° |
| C1 | N | N1 | H | 179.9° | 179.8° |
| N | N1 | C2 | H | 180.0° | 179.8° |
| N | N1 | C2 | C | 0.3° | 0.0° |
| N1 | N | C1 | H1 | 179.8° | 180.0° |
| N | N1 | C2 | H2 | 179.7° | 179.8° |
| N1 | C2 | C | H2 | 180.0° | 179.8° |
| C | C2 | N1 | H | 179.7° | 179.8° |
| C2 | C | C1 | H1 | 179.6° | 180.0° |
| H | N1 | C2 | H2 | 0.4° | 0.0° |
