HXX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | CL1 | sing | 1.74Å | 1.78Å | |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| CL2 | C6 | sing | 1.74Å | 1.78Å | |
| C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| O1' | C1' | doub | 1.22Å | 1.26Å | |
| C1' | C1 | sing | 1.47Å | 1.50Å | |
| C1' | O2' | sing | 1.35Å | 1.26Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O2 | 120.9° | 120.1° |
| C1 | C2 | C3 | 117.8° | 119.7° |
| C2 | C1 | C6 | 120.2° | 119.5° |
| C2 | C1 | C1' | 118.2° | 120.2° |
| O2 | C2 | C3 | 121.3° | 120.2° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | C4 | 122.1° | 120.1° |
| C2 | C3 | CL1 | 118.8° | 119.9° |
| C4 | C3 | CL1 | 119.1° | 119.9° |
| C3 | C4 | C5 | 119.7° | 120.4° |
| C3 | C4 | H4 | 120.2° | 119.8° |
| C5 | C4 | H4 | 120.2° | 119.8° |
| C4 | C5 | C6 | 118.3° | 120.3° |
| C4 | C5 | H5 | 120.9° | 119.9° |
| C6 | C5 | H5 | 120.9° | 119.8° |
| C5 | C6 | CL2 | 119.9° | 120.1° |
| C5 | C6 | C1 | 121.8° | 119.9° |
| CL2 | C6 | C1 | 117.5° | 120.0° |
| C6 | C1 | C1' | 121.6° | 120.2° |
| O1' | C1' | C1 | 118.0° | 120.0° |
| O1' | C1' | O2' | 122.9° | 120.0° |
| C1 | C1' | O2' | 119.1° | 120.0° |
| C1' | O2' | HO2' | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O2 | C3 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.5° | 0.3° |
| C1 | C2 | C3 | CL1 | 178.5° | 179.7° |
| C2 | C1 | C6 | C5 | 5.5° | 0.6° |
| C2 | C1 | C6 | CL2 | 175.6° | 179.7° |
| C2 | C1 | C6 | C1' | 178.7° | 179.5° |
| C2 | C1 | C1' | O1' | 97.0° | 90.6° |
| C2 | C1 | C1' | O2' | 82.1° | 89.5° |
| C1 | C2 | O2 | HO2 | 117.7° | 90.3° |
| O2 | C2 | C3 | C4 | 178.5° | 180.0° |
| O2 | C2 | C3 | CL1 | 1.5° | 0.0° |
| O2 | C2 | C1 | C6 | 176.6° | 179.7° |
| O2 | C2 | C1 | C1' | 2.1° | 0.3° |
| C2 | C3 | C4 | CL1 | 177.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C2 | C3 | C4 | H4 | 178.4° | 180.0° |
| C3 | C2 | C1 | C6 | 3.4° | 0.6° |
| C3 | C2 | C1 | C1' | 177.9° | 179.9° |
| C3 | C2 | O2 | HO2 | 62.3° | 90.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 3.5° | 0.0° |
| C3 | C4 | C5 | H5 | 176.5° | 179.9° |
| CL1 | C3 | C4 | C5 | 178.6° | 180.0° |
| CL1 | C3 | C4 | H4 | 1.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL2 | 175.3° | 180.0° |
| C4 | C5 | C6 | C1 | 5.5° | 0.3° |
| H4 | C4 | C5 | C6 | 176.6° | 180.0° |
| H4 | C4 | C5 | H5 | 3.4° | 0.0° |
| C5 | C6 | CL2 | C1 | 170.3° | 179.7° |
| C5 | C6 | C1 | C1' | 175.8° | 180.0° |
| H5 | C5 | C6 | CL2 | 4.7° | 0.0° |
| H5 | C5 | C6 | C1 | 174.6° | 179.8° |
| CL2 | C6 | C1 | C1' | 5.7° | 0.2° |
| C6 | C1 | C1' | O1' | 84.3° | 89.9° |
| C6 | C1 | C1' | O2' | 96.6° | 90.0° |
| O1' | C1' | C1 | O2' | 179.1° | 179.9° |
| O1' | C1' | O2' | HO2' | 0.0° | 0.0° |
| C1 | C1' | O2' | HO2' | 179.1° | 180.0° |
