BCP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C6 | sing | 1.74Å | 1.80Å | |
| C6 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.48Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | BR | sing | 1.89Å | 1.85Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.46Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.32Å | Aromatic |
| C4 | N9 | sing | 1.35Å | 1.33Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.37Å | Aromatic |
| N7 | H7 | sing | 0.97Å | 1.02Å | |
| C8 | N9 | doub | 1.30Å | 1.37Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C6 | N1 | 118.2° | 120.7° |
| CL | C6 | C5 | 127.5° | 120.7° |
| N1 | C6 | C5 | 114.2° | 118.6° |
| C6 | N1 | C2 | 122.2° | 121.3° |
| C6 | C5 | C4 | 119.2° | 118.7° |
| C6 | C5 | N7 | 133.7° | 135.3° |
| N1 | C2 | BR | 114.5° | 118.8° |
| N1 | C2 | N3 | 127.7° | 122.4° |
| BR | C2 | N3 | 117.8° | 118.8° |
| C2 | N3 | C4 | 115.9° | 120.4° |
| C4 | C5 | N7 | 107.2° | 106.0° |
| C5 | C4 | N3 | 120.8° | 118.6° |
| C5 | C4 | N9 | 108.7° | 106.8° |
| C5 | N7 | C8 | 106.1° | 107.2° |
| C5 | N7 | H7 | 125.9° | 126.4° |
| N3 | C4 | N9 | 130.5° | 134.6° |
| C4 | N9 | C8 | 105.6° | 109.8° |
| C8 | N7 | H7 | 128.0° | 126.4° |
| N7 | C8 | N9 | 112.4° | 110.2° |
| N7 | C8 | H8 | 123.9° | 124.9° |
| N9 | C8 | H8 | 123.7° | 124.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C6 | N1 | C5 | 179.6° | 179.8° |
| CL | C6 | N1 | C2 | 179.6° | 180.0° |
| CL | C6 | C5 | C4 | 179.7° | 179.8° |
| CL | C6 | C5 | N7 | 0.7° | 0.5° |
| C6 | N1 | C2 | BR | 179.9° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.4° |
| N1 | C6 | C5 | N7 | 179.8° | 179.7° |
| C5 | C6 | N1 | C2 | 0.1° | 0.2° |
| C6 | C5 | C4 | N7 | 179.7° | 179.5° |
| C6 | C5 | C4 | N3 | 0.3° | 0.4° |
| C6 | C5 | C4 | N9 | 180.0° | 179.8° |
| C6 | C5 | N7 | C8 | 179.8° | 179.6° |
| C6 | C5 | N7 | H7 | 0.1° | 0.5° |
| N1 | C2 | BR | N3 | 179.9° | 180.0° |
| N1 | C2 | N3 | C4 | 0.2° | 0.0° |
| BR | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.4° | 0.2° |
| C2 | N3 | C4 | N9 | 179.9° | 180.0° |
| C5 | C4 | N3 | N9 | 179.6° | 179.8° |
| C4 | C5 | N7 | C8 | 0.2° | 0.3° |
| C4 | C5 | N7 | H7 | 179.8° | 179.8° |
| C5 | C4 | N9 | C8 | 0.3° | 0.2° |
| N7 | C5 | C4 | N3 | 179.9° | 179.9° |
| N7 | C5 | C4 | N9 | 0.3° | 0.3° |
| C5 | N7 | C8 | H7 | 180.0° | 179.9° |
| C5 | N7 | C8 | N9 | 0.0° | 0.2° |
| C5 | N7 | C8 | H8 | 180.0° | 179.9° |
| N3 | C4 | N9 | C8 | 179.9° | 180.0° |
| C4 | N9 | C8 | N7 | 0.2° | 0.0° |
| C4 | N9 | C8 | H8 | 179.8° | 179.9° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| H7 | N7 | C8 | N9 | 180.0° | 179.9° |
| H7 | N7 | C8 | H8 | 0.0° | 0.0° |
