BR9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.40Å | 1.38Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C4 | sing | 1.39Å | 1.33Å | |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | BR | sing | 1.89Å | 1.90Å | |
| N1 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 120.6° | 120.5° |
| N | C | C4 | 120.3° | 120.5° |
| C | N | H2 | 109.5° | 120.0° |
| C | N | H3 | 109.5° | 120.0° |
| C1 | C | C4 | 119.1° | 119.0° |
| C | C1 | C2 | 117.7° | 118.4° |
| C | C1 | H1 | 121.2° | 120.8° |
| C | C4 | N2 | 121.0° | 119.7° |
| C | C4 | N1 | 121.2° | 120.5° |
| N2 | C4 | N1 | 117.8° | 119.8° |
| C4 | N2 | H5 | 109.5° | 120.0° |
| C4 | N2 | H6 | 109.5° | 120.0° |
| C1 | C2 | C3 | 120.9° | 119.3° |
| C1 | C2 | BR | 119.0° | 120.3° |
| C2 | C1 | H1 | 121.1° | 120.7° |
| C4 | N1 | C3 | 119.1° | 121.8° |
| C3 | C2 | BR | 120.1° | 120.3° |
| C2 | C3 | N1 | 122.0° | 121.0° |
| C2 | C3 | H4 | 119.0° | 119.5° |
| N1 | C3 | H4 | 119.0° | 119.6° |
| H2 | N | H3 | 109.5° | 120.1° |
| H5 | N2 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C4 | 177.2° | 180.0° |
| N | C | C4 | N2 | 0.9° | 0.0° |
| N | C | C1 | C2 | 177.0° | 180.0° |
| N | C | C4 | N1 | 177.3° | 179.7° |
| N | C | C1 | H1 | 3.0° | 0.1° |
| C | N | H2 | H3 | 120.0° | 179.9° |
| C1 | C | C4 | N2 | 178.1° | 180.0° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | C | C4 | N1 | 0.2° | 0.3° |
| C | C1 | C2 | C3 | 0.2° | 0.0° |
| C | C1 | C2 | BR | 179.8° | 179.7° |
| C1 | C | N | H2 | 180.0° | 0.0° |
| C1 | C | N | H3 | 60.0° | 179.9° |
| C | C4 | N2 | N1 | 178.3° | 179.7° |
| C4 | C | C1 | C2 | 0.1° | 0.0° |
| C | C4 | N1 | C3 | 0.4° | 0.6° |
| C4 | C | C1 | H1 | 179.9° | 180.0° |
| C4 | C | N | H2 | 2.9° | 180.0° |
| C4 | C | N | H3 | 117.2° | 0.0° |
| C | C4 | N2 | H5 | 178.3° | 0.0° |
| C | C4 | N2 | H6 | 58.3° | 180.0° |
| N2 | C4 | N1 | C3 | 177.9° | 179.7° |
| C4 | N2 | H5 | H6 | 120.0° | 180.0° |
| C1 | C2 | C3 | BR | 179.6° | 179.8° |
| C1 | C2 | C3 | N1 | 0.0° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C4 | N1 | C3 | C2 | 0.3° | 0.6° |
| C4 | N1 | C3 | H4 | 179.6° | 179.5° |
| N1 | C4 | N2 | H5 | 0.0° | 179.7° |
| N1 | C4 | N2 | H6 | 120.0° | 0.3° |
| C2 | C3 | N1 | H4 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| BR | C2 | C3 | N1 | 179.6° | 180.0° |
| BR | C2 | C1 | H1 | 0.2° | 0.2° |
| BR | C2 | C3 | H4 | 0.4° | 0.1° |
