BOA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.35Å | 1.25Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| C6 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.48Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | BR | sing | 1.89Å | 1.88Å | |
| C2 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.47Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.33Å | Aromatic |
| C4 | N9 | sing | 1.35Å | 1.34Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.36Å | Aromatic |
| N7 | H7 | sing | 0.97Å | 1.02Å | |
| C8 | N9 | doub | 1.30Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O6 | H6 | 121.2° | 106.9° |
| O6 | C6 | N1 | 121.2° | 120.7° |
| O6 | C6 | C5 | 121.6° | 120.7° |
| N1 | C6 | C5 | 117.2° | 118.6° |
| C6 | N1 | C2 | 121.8° | 121.1° |
| C6 | C5 | C4 | 117.7° | 118.6° |
| C6 | C5 | N7 | 135.6° | 135.3° |
| N1 | C2 | BR | 116.9° | 118.8° |
| N1 | C2 | N3 | 124.3° | 122.5° |
| BR | C2 | N3 | 118.8° | 118.8° |
| C2 | N3 | C4 | 120.5° | 120.5° |
| C4 | C5 | N7 | 106.7° | 106.1° |
| C5 | C4 | N3 | 118.6° | 118.6° |
| C5 | C4 | N9 | 106.5° | 106.8° |
| C5 | N7 | C8 | 108.2° | 107.2° |
| C5 | N7 | H7 | 125.2° | 126.4° |
| N3 | C4 | N9 | 135.0° | 134.5° |
| C4 | N9 | C8 | 108.1° | 109.8° |
| C8 | N7 | H7 | 126.6° | 126.4° |
| N7 | C8 | N9 | 110.5° | 110.1° |
| N7 | C8 | H8 | 124.8° | 124.9° |
| N9 | C8 | H8 | 124.7° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | N1 | C5 | 179.9° | 179.7° |
| O6 | C6 | N1 | C2 | 180.0° | 180.0° |
| O6 | C6 | C5 | C4 | 180.0° | 179.8° |
| O6 | C6 | C5 | N7 | 0.0° | 0.7° |
| H6 | O6 | C6 | N1 | 180.0° | 90.0° |
| H6 | O6 | C6 | C5 | 0.1° | 90.3° |
| C6 | N1 | C2 | BR | 179.7° | 179.9° |
| C6 | N1 | C2 | N3 | 0.0° | 0.1° |
| N1 | C6 | C5 | C4 | 0.1° | 0.4° |
| N1 | C6 | C5 | N7 | 179.9° | 179.6° |
| C5 | C6 | N1 | C2 | 0.1° | 0.2° |
| C6 | C5 | C4 | N7 | 180.0° | 179.4° |
| C6 | C5 | C4 | N3 | 0.1° | 0.5° |
| C6 | C5 | C4 | N9 | 180.0° | 179.7° |
| C6 | C5 | N7 | C8 | 179.9° | 179.6° |
| C6 | C5 | N7 | H7 | 0.1° | 0.7° |
| N1 | C2 | BR | N3 | 179.7° | 179.9° |
| N1 | C2 | N3 | C4 | 0.2° | 0.1° |
| BR | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.3° | 0.3° |
| C2 | N3 | C4 | N9 | 179.8° | 180.0° |
| C5 | C4 | N3 | N9 | 179.9° | 179.7° |
| C4 | C5 | N7 | C8 | 0.1° | 0.4° |
| C4 | C5 | N7 | H7 | 179.9° | 179.9° |
| C5 | C4 | N9 | C8 | 0.0° | 0.2° |
| N7 | C5 | C4 | N3 | 179.9° | 179.9° |
| N7 | C5 | C4 | N9 | 0.0° | 0.3° |
| C5 | N7 | C8 | H7 | 180.0° | 179.7° |
| C5 | N7 | C8 | N9 | 0.1° | 0.2° |
| C5 | N7 | C8 | H8 | 179.9° | 179.8° |
| N3 | C4 | N9 | C8 | 179.9° | 179.9° |
| C4 | N9 | C8 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | H8 | 179.9° | 179.9° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| H7 | N7 | C8 | N9 | 179.9° | 180.0° |
| H7 | N7 | C8 | H8 | 0.1° | 0.1° |
