QBV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.25Å | |
| BR | C3' | sing | 1.89Å | 1.94Å | |
| C2' | C3' | doub | 1.38Å | 1.39Å | Aromatic |
| C2' | C1' | sing | 1.40Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.43Å | |
| C3 | C2 | doub | 1.35Å | 1.34Å | |
| C3 | C1' | sing | 1.47Å | 1.46Å | |
| C3' | C4' | sing | 1.39Å | 1.37Å | Aromatic |
| C1' | C6' | doub | 1.40Å | 1.37Å | Aromatic |
| C4' | O4' | sing | 1.36Å | 1.32Å | |
| C4' | C5' | doub | 1.39Å | 1.37Å | Aromatic |
| C6' | C5' | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | O2 | sing | 1.35Å | 1.80Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2' | H2' | sing | 1.08Å | 1.08Å | |
| C5' | H1 | sing | 1.08Å | 1.08Å | |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| O4' | H4 | sing | 0.97Å | 0.95Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 125.1° | 120.0° |
| O1 | C1 | O2 | 122.0° | 120.0° |
| BR | C3' | C2' | 118.5° | 119.9° |
| BR | C3' | C4' | 118.3° | 120.0° |
| C3' | C2' | C1' | 119.9° | 119.9° |
| C2' | C3' | C4' | 123.1° | 120.1° |
| C3' | C2' | H2' | 120.1° | 120.1° |
| C2' | C1' | C3 | 119.6° | 120.1° |
| C2' | C1' | C6' | 117.8° | 119.8° |
| C1' | C2' | H2' | 120.1° | 120.1° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C2 | C1 | O2 | 112.6° | 120.0° |
| C1 | C2 | H2 | 119.7° | 119.9° |
| C2 | C3 | C1' | 126.2° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.1° |
| C2 | C3 | H3 | 116.9° | 120.0° |
| C3 | C1' | C6' | 121.6° | 120.1° |
| C1' | C3 | H3 | 116.9° | 120.0° |
| C3' | C4' | O4' | 122.9° | 119.9° |
| C3' | C4' | C5' | 115.3° | 120.2° |
| C1' | C6' | C5' | 120.9° | 119.9° |
| C1' | C6' | H6' | 119.5° | 120.1° |
| O4' | C4' | C5' | 121.8° | 119.9° |
| C4' | O4' | H4 | 109.5° | 114.0° |
| C4' | C5' | C6' | 122.7° | 120.1° |
| C4' | C5' | H1 | 118.6° | 119.9° |
| C6' | C5' | H1 | 118.7° | 120.0° |
| C5' | C6' | H6' | 119.5° | 120.0° |
| C1 | O2 | H5 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O2 | 173.8° | 179.8° |
| O1 | C1 | C2 | C3 | 8.7° | 0.2° |
| O1 | C1 | C2 | H2 | 171.3° | 179.8° |
| O1 | C1 | O2 | H5 | 0.0° | 0.3° |
| BR | C3' | C2' | C4' | 174.9° | 179.9° |
| BR | C3' | C2' | C1' | 174.9° | 180.0° |
| BR | C3' | C4' | O4' | 5.9° | 0.0° |
| BR | C3' | C4' | C5' | 172.4° | 180.0° |
| BR | C3' | C2' | H2' | 5.1° | 0.0° |
| C3' | C2' | C1' | H2' | 180.0° | 180.0° |
| C3' | C2' | C1' | C3 | 173.9° | 180.0° |
| C3' | C2' | C1' | C6' | 4.8° | 0.2° |
| C2' | C3' | C4' | O4' | 179.2° | 179.9° |
| C2' | C3' | C4' | C5' | 2.4° | 0.1° |
| C2' | C1' | C3 | C2 | 167.2° | 0.2° |
| C2' | C1' | C3 | C6' | 168.7° | 179.8° |
| C1' | C2' | C3' | C4' | 0.1° | 0.1° |
| C2' | C1' | C6' | C5' | 7.0° | 0.5° |
| C2' | C1' | C3 | H3 | 12.8° | 179.8° |
| C2' | C1' | C6' | H6' | 173.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C1' | 168.0° | 180.0° |
| C1 | C2 | C3 | H3 | 12.0° | 0.0° |
| C2 | C1 | O2 | H5 | 174.0° | 180.0° |
| C2 | C3 | C1' | H3 | 180.0° | 180.0° |
| C2 | C3 | C1' | C6' | 1.5° | 180.0° |
| C3 | C2 | C1 | O2 | 177.6° | 180.0° |
| C3 | C1' | C6' | C5' | 175.9° | 179.7° |
| C1' | C3 | C2 | H2 | 12.0° | 0.0° |
| C3 | C1' | C2' | H2' | 6.1° | 0.0° |
| C3 | C1' | C6' | H6' | 4.1° | 0.1° |
| C3' | C4' | O4' | C5' | 178.2° | 180.0° |
| C3' | C4' | C5' | C6' | 0.2° | 0.2° |
| C4' | C3' | C2' | H2' | 180.0° | 179.9° |
| C3' | C4' | C5' | H1 | 179.8° | 180.0° |
| C3' | C4' | O4' | H4 | 180.0° | 90.0° |
| C1' | C6' | C5' | C4' | 4.6° | 0.5° |
| C1' | C6' | C5' | H6' | 180.0° | 179.8° |
| C6' | C1' | C3 | H3 | 178.5° | 0.0° |
| C6' | C1' | C2' | H2' | 175.2° | 179.8° |
| C1' | C6' | C5' | H1 | 175.4° | 179.7° |
| O4' | C4' | C5' | C6' | 178.6° | 179.8° |
| O4' | C4' | C5' | H1 | 1.4° | 0.0° |
| C4' | C5' | C6' | H1 | 180.0° | 179.8° |
| C4' | C5' | C6' | H6' | 175.4° | 179.7° |
| C5' | C4' | O4' | H4 | 1.8° | 90.0° |
| O2 | C1 | C2 | H2 | 2.4° | 0.0° |
| H2 | C2 | C3 | H3 | 168.0° | 180.0° |
| H1 | C5' | C6' | H6' | 4.6° | 0.1° |
