BXZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.37Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O2 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.37Å | |
| O2 | N1 | sing | 1.41Å | 1.39Å | Aromatic |
| N1 | C7 | doub | 1.31Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.45Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | BR1 | sing | 1.89Å | 1.89Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O4 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | O3 | sing | 1.36Å | 1.37Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.1° | 120.4° |
| C1 | C2 | C3 | 118.6° | 119.9° |
| C2 | C1 | H1 | 119.9° | 119.8° |
| C1 | C2 | H2 | 120.7° | 120.1° |
| C1 | C6 | C5 | 122.3° | 120.4° |
| C1 | C6 | O1 | 120.5° | 119.8° |
| C6 | C1 | H1 | 120.0° | 119.8° |
| C2 | C3 | C4 | 118.7° | 120.0° |
| C2 | C3 | C7 | 137.1° | 133.6° |
| C3 | C2 | H2 | 120.7° | 120.1° |
| C4 | C3 | C7 | 104.2° | 106.4° |
| C3 | C4 | C5 | 124.6° | 119.5° |
| C3 | C4 | O2 | 109.0° | 107.3° |
| C3 | C7 | N1 | 111.1° | 107.2° |
| C3 | C7 | C8 | 125.7° | 126.4° |
| C5 | C4 | O2 | 126.4° | 133.3° |
| C4 | C5 | C6 | 115.6° | 119.8° |
| C4 | C5 | H5 | 122.2° | 120.1° |
| C4 | O2 | N1 | 109.8° | 109.6° |
| C5 | C6 | O1 | 117.2° | 119.8° |
| C6 | C5 | H5 | 122.2° | 120.1° |
| C6 | O1 | HO1 | 109.5° | 114.0° |
| O2 | N1 | C7 | 105.9° | 109.6° |
| N1 | C7 | C8 | 123.2° | 126.4° |
| C7 | C8 | C9 | 118.8° | 120.1° |
| C7 | C8 | C13 | 122.1° | 120.1° |
| C9 | C8 | C13 | 119.1° | 119.7° |
| C8 | C9 | C10 | 119.1° | 120.0° |
| C8 | C9 | H9 | 120.5° | 120.0° |
| C8 | C13 | C12 | 121.3° | 119.9° |
| C8 | C13 | O3 | 119.9° | 120.0° |
| C9 | C10 | C11 | 121.5° | 120.2° |
| C9 | C10 | BR1 | 120.2° | 120.0° |
| C10 | C9 | H9 | 120.5° | 120.0° |
| C11 | C10 | BR1 | 118.3° | 119.9° |
| C10 | C11 | C12 | 119.9° | 120.2° |
| C10 | C11 | O4 | 121.2° | 119.9° |
| C12 | C11 | O4 | 118.8° | 119.9° |
| C11 | C12 | C13 | 119.1° | 120.0° |
| C11 | C12 | H12 | 120.5° | 120.0° |
| C11 | O4 | HO4 | 109.5° | 114.0° |
| C12 | C13 | O3 | 118.8° | 120.1° |
| C13 | C12 | H12 | 120.5° | 120.0° |
| C13 | O3 | HO3 | 109.5° | 114.0° |
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 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | C7 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | O1 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | O1 | 179.9° | 179.9° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C1 | C6 | O1 | HO1 | 129.8° | 90.0° |
| C2 | C3 | C4 | C7 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C2 | C3 | C4 | O2 | 180.0° | 180.0° |
| C2 | C3 | C7 | N1 | 179.9° | 179.9° |
| C2 | C3 | C7 | C8 | 1.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C3 | C4 | C5 | O2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | O2 | N1 | 0.3° | 0.1° |
| C4 | C3 | C7 | N1 | 0.2° | 0.0° |
| C4 | C3 | C7 | C8 | 179.1° | 179.9° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C7 | C3 | C4 | C5 | 179.7° | 180.0° |
| C7 | C3 | C4 | O2 | 0.3° | 0.0° |
| C3 | C7 | N1 | O2 | 0.0° | 0.0° |
| C3 | C7 | N1 | C8 | 178.9° | 179.9° |
| C3 | C7 | C8 | C9 | 46.0° | 46.7° |
| C3 | C7 | C8 | C13 | 133.3° | 133.6° |
| C7 | C3 | C2 | H2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O1 | 179.8° | 180.0° |
| C5 | C4 | O2 | N1 | 179.8° | 180.0° |
| O2 | C4 | C5 | C6 | 180.0° | 180.0° |
| C4 | O2 | N1 | C7 | 0.1° | 0.1° |
| O2 | C4 | C5 | H5 | 0.0° | 0.1° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C5 | C6 | O1 | HO1 | 50.1° | 90.0° |
| O1 | C6 | C1 | H1 | 0.2° | 0.2° |
| O1 | C6 | C5 | H5 | 0.2° | 0.1° |
| O2 | N1 | C7 | C8 | 179.0° | 180.0° |
| N1 | C7 | C8 | C9 | 135.2° | 133.4° |
| N1 | C7 | C8 | C13 | 45.4° | 46.3° |
| C7 | C8 | C9 | C13 | 179.3° | 179.7° |
| C7 | C8 | C9 | C10 | 179.7° | 180.0° |
| C7 | C8 | C13 | C12 | 179.7° | 179.7° |
| C7 | C8 | C13 | O3 | 1.8° | 0.0° |
| C7 | C8 | C9 | H9 | 0.3° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C8 | C9 | C10 | BR1 | 178.2° | 180.0° |
| C9 | C8 | C13 | C12 | 0.3° | 0.6° |
| C9 | C8 | C13 | O3 | 178.8° | 179.8° |
| C13 | C8 | C9 | C10 | 0.3° | 0.2° |
| C8 | C13 | C12 | C11 | 0.1° | 0.6° |
| C8 | C13 | C12 | O3 | 178.5° | 179.7° |
| C13 | C8 | C9 | H9 | 179.7° | 179.7° |
| C8 | C13 | C12 | H12 | 179.9° | 179.7° |
| C8 | C13 | O3 | HO3 | 153.5° | 90.0° |
| C9 | C10 | C11 | BR1 | 178.3° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | O4 | 178.4° | 179.9° |
| C10 | C11 | C12 | O4 | 178.2° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C10 | C11 | O4 | HO4 | 98.9° | 90.0° |
| BR1 | C10 | C11 | C12 | 178.5° | 180.0° |
| BR1 | C10 | C11 | O4 | 3.3° | 0.0° |
| BR1 | C10 | C9 | H9 | 1.8° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | O3 | 178.6° | 179.7° |
| C12 | C11 | O4 | HO4 | 79.3° | 90.0° |
| O4 | C11 | C12 | C13 | 178.4° | 179.7° |
| O4 | C11 | C12 | H12 | 1.5° | 0.0° |
| C12 | C13 | O3 | HO3 | 28.0° | 89.7° |
| O3 | C13 | C12 | H12 | 1.4° | 0.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
