A1BDM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | BR | sing | 1.89Å | 1.94Å | |
| C | N | doub | 1.32Å | 1.36Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C | sing | 1.32Å | 1.37Å | Aromatic |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C | N | 115.8° | 119.1° |
| BR | C | N1 | 116.8° | 119.1° |
| C | N | C1 | 114.2° | 120.8° |
| N | C | N1 | 127.3° | 121.7° |
| N | C1 | C2 | 123.8° | 119.1° |
| N | C1 | H | 118.1° | 120.5° |
| C1 | C2 | C3 | 116.7° | 118.5° |
| C2 | C1 | H | 118.1° | 120.4° |
| C1 | C2 | H1 | 121.7° | 120.8° |
| C2 | C3 | N1 | 123.7° | 119.1° |
| C3 | C2 | H1 | 121.7° | 120.8° |
| C2 | C3 | H2 | 118.1° | 120.4° |
| C3 | N1 | C | 114.2° | 120.8° |
| N1 | C3 | H2 | 118.1° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C | N | N1 | 179.9° | 180.0° |
| BR | C | N | C1 | 179.5° | 180.0° |
| BR | C | N1 | C3 | 179.6° | 180.0° |
| C | N | C1 | C2 | 0.2° | 0.0° |
| N | C | N1 | C3 | 0.3° | 0.0° |
| C | N | C1 | H | 179.8° | 180.0° |
| N | C1 | C2 | H | 180.0° | 180.0° |
| N | C1 | C2 | C3 | 0.7° | 0.0° |
| C1 | N | C | N1 | 0.3° | 0.0° |
| N | C1 | C2 | H1 | 179.3° | 179.9° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 0.7° | 0.0° |
| C1 | C2 | C3 | H2 | 179.3° | 180.0° |
| C2 | C3 | N1 | H2 | 180.0° | 180.0° |
| C2 | C3 | N1 | C | 0.2° | 0.0° |
| C3 | C2 | C1 | H | 179.3° | 180.0° |
| N1 | C3 | C2 | H1 | 179.3° | 179.9° |
| C | N1 | C3 | H2 | 179.8° | 180.0° |
| H | C1 | C2 | H1 | 0.7° | 0.1° |
| H1 | C2 | C3 | H2 | 0.7° | 0.1° |
