DHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | O3 | sing | 1.36Å | 1.41Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.36Å | 1.38Å | |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C | O1 | doub | 1.22Å | 1.18Å | |
| C | O2 | sing | 1.35Å | 1.35Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 119.9° |
| C2 | C1 | C | 120.7° | 120.1° |
| C1 | C2 | C3 | 121.2° | 119.8° |
| C1 | C2 | H2 | 118.9° | 120.1° |
| C6 | C1 | C | 119.2° | 120.0° |
| C1 | C6 | C5 | 119.3° | 120.0° |
| C1 | C6 | H6 | 120.6° | 120.0° |
| C1 | C | O1 | 121.8° | 120.0° |
| C1 | C | O2 | 122.0° | 120.1° |
| C3 | C2 | H2 | 119.8° | 120.1° |
| C2 | C3 | O3 | 120.4° | 120.0° |
| C2 | C3 | C4 | 117.7° | 120.0° |
| O3 | C3 | C4 | 121.9° | 120.0° |
| C3 | O3 | HO3 | 120.5° | 106.8° |
| C3 | C4 | O4 | 121.5° | 120.0° |
| C3 | C4 | C5 | 121.4° | 120.1° |
| O4 | C4 | C5 | 117.1° | 119.9° |
| C4 | O4 | HO4 | 121.5° | 106.8° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C4 | C5 | H5 | 119.4° | 119.9° |
| C6 | C5 | H5 | 120.2° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| O1 | C | O2 | 116.1° | 120.0° |
| C | O2 | HO2 | 122.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C | 175.1° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.5° |
| C1 | C2 | C3 | O3 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 0.7° | 0.5° |
| C2 | C1 | C6 | C5 | 0.8° | 0.2° |
| C2 | C1 | C6 | H6 | 179.2° | 179.8° |
| C2 | C1 | C | O1 | 6.3° | 0.2° |
| C2 | C1 | C | O2 | 169.7° | 179.7° |
| C6 | C1 | C2 | C3 | 1.0° | 0.5° |
| C6 | C1 | C2 | H2 | 179.1° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.0° |
| C1 | C6 | C5 | H6 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.0° | 180.0° |
| C6 | C1 | C | O1 | 178.7° | 180.0° |
| C6 | C1 | C | O2 | 5.3° | 0.0° |
| C | C1 | C2 | C3 | 174.0° | 179.7° |
| C | C1 | C2 | H2 | 5.9° | 0.2° |
| C | C1 | C6 | C5 | 174.3° | 180.0° |
| C | C1 | C6 | H6 | 5.7° | 0.0° |
| C1 | C | O1 | O2 | 176.2° | 180.0° |
| C1 | C | O2 | HO2 | 180.0° | 180.0° |
| C2 | C3 | O3 | C4 | 179.4° | 179.8° |
| C2 | C3 | O3 | HO3 | 180.0° | 89.8° |
| C2 | C3 | C4 | O4 | 176.4° | 179.8° |
| C2 | C3 | C4 | C5 | 2.6° | 0.2° |
| H2 | C2 | C3 | O3 | 0.2° | 0.2° |
| H2 | C2 | C3 | C4 | 179.3° | 180.0° |
| O3 | C3 | C4 | O4 | 3.1° | 0.0° |
| O3 | C3 | C4 | C5 | 178.0° | 180.0° |
| C4 | C3 | O3 | HO3 | 0.5° | 90.0° |
| C3 | C4 | O4 | C5 | 179.0° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 90.0° |
| C3 | C4 | C5 | C6 | 2.8° | 0.0° |
| C3 | C4 | C5 | H5 | 177.2° | 180.0° |
| O4 | C4 | C5 | C6 | 176.2° | 180.0° |
| O4 | C4 | C5 | H5 | 3.8° | 0.0° |
| C5 | C4 | O4 | HO4 | 1.0° | 90.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 178.9° | 180.0° |
| H5 | C5 | C6 | H6 | 1.1° | 0.0° |
| O1 | C | O2 | HO2 | 3.8° | 0.0° |
