DQZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C2 | sing | 1.89Å | 1.90Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.33Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | O | doub | 1.21Å | 1.23Å | |
| C8 | O1 | sing | 1.34Å | 1.31Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C2 | C1 | 119.1° | 120.0° |
| BR | C2 | C3 | 119.7° | 120.1° |
| C2 | C1 | C | 119.3° | 120.0° |
| C1 | C2 | C3 | 121.0° | 119.9° |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C1 | C | C5 | 121.5° | 120.0° |
| C | C1 | H1 | 120.4° | 120.0° |
| C1 | C | H | 119.2° | 120.0° |
| C2 | C3 | C4 | 119.1° | 120.0° |
| C2 | C3 | H2 | 120.5° | 120.0° |
| C | C5 | C4 | 117.6° | 120.0° |
| C | C5 | C6 | 119.2° | 120.0° |
| C5 | C | H | 119.3° | 120.0° |
| C3 | C4 | C5 | 121.4° | 120.0° |
| C3 | C4 | H3 | 119.3° | 120.0° |
| C4 | C3 | H2 | 120.4° | 120.0° |
| C4 | C5 | C6 | 123.1° | 120.0° |
| C5 | C4 | H3 | 119.3° | 120.0° |
| C5 | C6 | C7 | 128.1° | 109.5° |
| C5 | C6 | H4 | 104.6° | 109.5° |
| C5 | C6 | H7 | 104.7° | 109.5° |
| C6 | C7 | C8 | 122.7° | 109.5° |
| C7 | C6 | H4 | 104.7° | 109.5° |
| C7 | C6 | H7 | 104.7° | 109.5° |
| C6 | C7 | H5 | 106.1° | 109.5° |
| C6 | C7 | H8 | 106.1° | 109.5° |
| C7 | C8 | O | 121.8° | 120.0° |
| C7 | C8 | O1 | 115.3° | 120.0° |
| C8 | C7 | H5 | 106.1° | 109.5° |
| C8 | C7 | H8 | 106.1° | 109.5° |
| O | C8 | O1 | 122.8° | 120.0° |
| C8 | O1 | H6 | 109.5° | 117.0° |
| H4 | C6 | H7 | 109.5° | 109.5° |
| H5 | C7 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C2 | C1 | C3 | 175.2° | 180.0° |
| BR | C2 | C1 | C | 173.5° | 179.7° |
| BR | C2 | C3 | C4 | 173.0° | 180.0° |
| BR | C2 | C1 | H1 | 6.5° | 0.0° |
| BR | C2 | C3 | H2 | 7.0° | 0.0° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | C5 | 0.8° | 0.3° |
| C1 | C2 | C3 | C4 | 2.2° | 0.0° |
| C1 | C2 | C3 | H2 | 177.8° | 180.0° |
| C2 | C1 | C | H | 179.2° | 179.9° |
| C | C1 | C2 | C3 | 1.7° | 0.3° |
| C1 | C | C5 | H | 180.0° | 179.6° |
| C1 | C | C5 | C4 | 0.4° | 0.0° |
| C1 | C | C5 | C6 | 177.5° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.8° | 0.3° |
| C2 | C3 | C4 | H3 | 178.3° | 180.0° |
| C3 | C2 | C1 | H1 | 178.3° | 180.0° |
| C | C5 | C4 | C3 | 0.9° | 0.3° |
| C | C5 | C4 | C6 | 177.7° | 180.0° |
| C | C5 | C6 | C7 | 179.3° | 89.9° |
| C | C5 | C4 | H3 | 179.2° | 180.0° |
| C | C5 | C6 | H4 | 58.3° | 30.0° |
| C | C5 | C6 | H7 | 56.8° | 150.0° |
| C5 | C | C1 | H1 | 179.2° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 176.9° | 179.7° |
| C4 | C5 | C6 | C7 | 3.0° | 90.0° |
| C4 | C5 | C6 | H4 | 119.4° | 150.0° |
| C4 | C5 | C6 | H7 | 125.5° | 30.0° |
| C5 | C4 | C3 | H2 | 178.2° | 179.7° |
| C4 | C5 | C | H | 179.6° | 179.6° |
| C5 | C6 | C7 | H4 | 122.4° | 120.0° |
| C5 | C6 | C7 | H7 | 122.5° | 120.0° |
| C5 | C6 | C7 | C8 | 148.9° | 180.0° |
| C6 | C5 | C4 | H3 | 3.1° | 0.0° |
| C5 | C6 | H4 | H7 | 111.7° | 120.0° |
| C5 | C6 | C7 | H5 | 89.3° | 60.0° |
| C5 | C6 | C7 | H8 | 27.1° | 60.0° |
| C6 | C5 | C | H | 2.5° | 0.4° |
| C6 | C7 | C8 | H5 | 121.8° | 120.0° |
| C6 | C7 | C8 | H8 | 121.8° | 120.1° |
| C6 | C7 | C8 | O | 4.4° | 0.0° |
| C6 | C7 | C8 | O1 | 178.5° | 180.0° |
| C7 | C6 | H4 | H7 | 111.7° | 120.0° |
| C6 | C7 | H5 | H8 | 114.0° | 120.0° |
| C7 | C8 | O | O1 | 176.9° | 180.0° |
| C8 | C7 | C6 | H4 | 26.5° | 60.0° |
| C8 | C7 | C6 | H7 | 88.6° | 60.0° |
| C8 | C7 | H5 | H8 | 114.1° | 120.0° |
| C7 | C8 | O1 | H6 | 177.1° | 180.0° |
| O | C8 | C7 | H5 | 126.2° | 120.0° |
| O | C8 | C7 | H8 | 117.4° | 120.0° |
| O | C8 | O1 | H6 | 0.0° | 0.0° |
| O1 | C8 | C7 | H5 | 56.7° | 60.0° |
| O1 | C8 | C7 | H8 | 59.7° | 60.0° |
| H3 | C4 | C3 | H2 | 1.8° | 0.0° |
| H4 | C6 | C7 | H5 | 148.3° | NaN° |
| H4 | C6 | C7 | H8 | 95.3° | 60.0° |
| H7 | C6 | C7 | H5 | 33.2° | 60.0° |
| H7 | C6 | C7 | H8 | 149.5° | 180.0° |
| H1 | C1 | C | H | 0.8° | 0.4° |
