BZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | O10 | sing | 1.36Å | 1.35Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.46Å | Aromatic |
| C5 | O9 | sing | 1.37Å | 1.36Å | |
| C6 | O7 | sing | 1.37Å | 1.37Å | |
| O7 | C8 | sing | 1.44Å | 1.43Å | |
| C8 | O9 | sing | 1.44Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.2° | 120.0° |
| C1 | C2 | C3 | 122.8° | 120.0° |
| C1 | C2 | O10 | 117.1° | 120.0° |
| C2 | C1 | H1 | 121.4° | 120.0° |
| C1 | C6 | C5 | 120.6° | 119.9° |
| C1 | C6 | O7 | 130.6° | 131.5° |
| C6 | C1 | H1 | 121.4° | 120.0° |
| C3 | C2 | O10 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.9° | 120.1° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C2 | O10 | HO10 | 109.5° | 114.1° |
| C3 | C4 | C5 | 117.2° | 120.1° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C3 | C4 | H4 | 121.4° | 120.0° |
| C4 | C5 | C6 | 121.2° | 119.9° |
| C4 | C5 | O9 | 131.5° | 131.5° |
| C5 | C4 | H4 | 121.4° | 119.9° |
| C6 | C5 | O9 | 107.3° | 108.6° |
| C5 | C6 | O7 | 108.8° | 108.6° |
| C5 | O9 | C8 | 108.7° | 105.5° |
| C6 | O7 | C8 | 107.7° | 105.5° |
| O7 | C8 | O9 | 106.4° | 103.8° |
| O7 | C8 | H8 | 110.5° | 110.6° |
| O7 | C8 | H8A | 110.5° | 110.5° |
| O9 | C8 | H8 | 110.5° | 110.5° |
| O9 | C8 | H8A | 110.5° | 110.6° |
| H8 | C8 | H8A | 108.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | O10 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | O7 | 179.5° | 179.9° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C1 | C2 | O10 | HO10 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C6 | C1 | C2 | O10 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | O7 | 179.3° | 180.0° |
| C1 | C6 | C5 | O9 | 179.1° | 179.9° |
| C1 | C6 | O7 | C8 | 172.5° | 162.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C2 | O10 | HO10 | 0.1° | 90.0° |
| O10 | C2 | C3 | C4 | 179.9° | 180.0° |
| O10 | C2 | C1 | H1 | 0.0° | 0.2° |
| O10 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | O9 | 179.2° | 179.9° |
| C4 | C5 | C6 | O9 | 179.6° | 179.9° |
| C4 | C5 | C6 | O7 | 179.7° | 180.0° |
| C4 | C5 | O9 | C8 | 173.1° | 162.7° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| C5 | C6 | O7 | C8 | 6.7° | 17.3° |
| C6 | C5 | O9 | C8 | 6.4° | 17.2° |
| C5 | C6 | C1 | H1 | 179.6° | 179.8° |
| C6 | C5 | C4 | H4 | 179.7° | 179.9° |
| O9 | C5 | C6 | O7 | 0.2° | 0.1° |
| C5 | O9 | C8 | O7 | 10.5° | 27.0° |
| O9 | C5 | C4 | H4 | 0.9° | 0.2° |
| C5 | O9 | C8 | H8 | 109.5° | 91.6° |
| C5 | O9 | C8 | H8A | 130.5° | 145.6° |
| C6 | O7 | C8 | O9 | 10.4° | 27.1° |
| O7 | C6 | C1 | H1 | 0.5° | 0.3° |
| C6 | O7 | C8 | H8 | 109.6° | 91.4° |
| C6 | O7 | C8 | H8A | 130.4° | 145.7° |
| O7 | C8 | O9 | H8 | 120.0° | 118.6° |
| O7 | C8 | O9 | H8A | 120.0° | 118.6° |
| O7 | C8 | H8 | H8A | 121.3° | 122.8° |
| O9 | C8 | H8 | H8A | 121.3° | 122.8° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
