BP1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C4 | sing | 1.35Å | 1.39Å | Aromatic |
| N9 | C8 | doub | 1.30Å | 1.37Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N1 | C6 | sing | 1.33Å | 1.41Å | Aromatic |
| C6 | BR | sing | 1.89Å | 1.41Å | |
| C6 | C5 | doub | 1.39Å | 1.46Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.40Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.33Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N9 | C8 | 106.4° | 109.8° |
| N9 | C4 | N3 | 128.7° | 134.6° |
| N9 | C4 | C5 | 104.1° | 106.9° |
| N9 | C8 | N7 | 115.6° | 110.2° |
| N9 | C8 | H8 | 123.6° | 124.9° |
| N3 | C4 | C5 | 127.2° | 118.6° |
| C4 | N3 | C2 | 113.6° | 120.4° |
| C4 | C5 | C6 | 115.0° | 118.7° |
| C4 | C5 | N7 | 111.5° | 106.0° |
| N3 | C2 | N1 | 124.8° | 122.4° |
| N3 | C2 | H2 | 116.7° | 118.8° |
| N1 | C2 | H2 | 118.5° | 118.8° |
| C2 | N1 | C6 | 120.6° | 121.2° |
| N1 | C6 | BR | 119.6° | 120.6° |
| N1 | C6 | C5 | 118.8° | 118.7° |
| BR | C6 | C5 | 121.6° | 120.7° |
| C6 | C5 | N7 | 133.5° | 135.3° |
| C5 | N7 | C8 | 102.4° | 107.2° |
| C5 | N7 | HN7 | 130.8° | 126.4° |
| C8 | N7 | HN7 | 126.8° | 126.4° |
| N7 | C8 | H8 | 120.8° | 124.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C4 | N3 | C5 | 179.9° | 179.8° |
| N9 | C4 | N3 | C2 | 180.0° | 180.0° |
| N9 | C4 | C5 | C6 | 180.0° | 179.7° |
| N9 | C4 | C5 | N7 | 0.2° | 0.3° |
| C4 | N9 | C8 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | H8 | 180.0° | 179.9° |
| C8 | N9 | C4 | N3 | 180.0° | 180.0° |
| C8 | N9 | C4 | C5 | 0.1° | 0.2° |
| N9 | C8 | N7 | C5 | 0.1° | 0.2° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | HN7 | 179.9° | 180.0° |
| C4 | N3 | C2 | N1 | 0.3° | 0.0° |
| C4 | N3 | C2 | H2 | 179.7° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.5° |
| N3 | C4 | C5 | N7 | 179.9° | 179.8° |
| C5 | C4 | N3 | C2 | 0.2° | 0.2° |
| C4 | C5 | C6 | N1 | 0.1° | 0.5° |
| C4 | C5 | C6 | BR | 179.9° | 179.8° |
| C4 | C5 | C6 | N7 | 179.8° | 179.2° |
| C4 | C5 | N7 | C8 | 0.2° | 0.3° |
| C4 | C5 | N7 | HN7 | 179.8° | 179.9° |
| N3 | C2 | N1 | H2 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.3° | 0.0° |
| C2 | N1 | C6 | BR | 179.7° | 180.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.2° |
| H2 | C2 | N1 | C6 | 179.7° | 180.0° |
| N1 | C6 | BR | C5 | 179.9° | 179.8° |
| N1 | C6 | C5 | N7 | 179.9° | 179.6° |
| BR | C6 | C5 | N7 | 0.0° | 0.6° |
| C6 | C5 | N7 | C8 | 180.0° | 179.6° |
| C6 | C5 | N7 | HN7 | 0.0° | 0.7° |
| C5 | N7 | C8 | HN7 | 180.0° | 179.8° |
| C5 | N7 | C8 | H8 | 179.9° | 179.8° |
| HN7 | N7 | C8 | H8 | 0.1° | 0.1° |
