CHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.47Å | 1.55Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | CL3 | sing | 1.74Å | 1.76Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.38Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O1 | doub | 1.21Å | 1.26Å | |
| C7 | O2 | sing | 1.35Å | 1.26Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.2° | 119.8° |
| C2 | C1 | C7 | 120.1° | 120.2° |
| C1 | C2 | C3 | 120.8° | 119.9° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C6 | C1 | C7 | 121.7° | 120.0° |
| C1 | C6 | C5 | 121.4° | 119.9° |
| C1 | C6 | H6 | 119.2° | 120.0° |
| C1 | C7 | O1 | 118.8° | 120.1° |
| C1 | C7 | O2 | 120.8° | 120.0° |
| C3 | C2 | H2 | 119.2° | 120.1° |
| C2 | C3 | CL3 | 118.7° | 119.9° |
| C2 | C3 | C4 | 120.7° | 120.1° |
| CL3 | C3 | C4 | 120.6° | 120.0° |
| C3 | C4 | O4 | 118.8° | 119.9° |
| C3 | C4 | C5 | 119.5° | 120.2° |
| O4 | C4 | C5 | 121.6° | 119.9° |
| C4 | O4 | HO4 | 118.8° | 106.9° |
| C4 | C5 | C6 | 119.3° | 120.1° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.7° | 120.0° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| O1 | C7 | O2 | 120.3° | 120.0° |
| C7 | O2 | HO2 | 120.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.5° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.6° |
| C1 | C2 | C3 | CL3 | 176.2° | 179.8° |
| C1 | C2 | C3 | C4 | 2.0° | 0.4° |
| C2 | C1 | C6 | C5 | 0.8° | 0.1° |
| C2 | C1 | C6 | H6 | 179.2° | 179.8° |
| C2 | C1 | C7 | O1 | 1.5° | 179.8° |
| C2 | C1 | C7 | O2 | 178.5° | 0.2° |
| C6 | C1 | C2 | C3 | 1.0° | 0.4° |
| C6 | C1 | C2 | H2 | 179.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.7° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 178.3° | 180.0° |
| C6 | C1 | C7 | O1 | 180.0° | 0.1° |
| C6 | C1 | C7 | O2 | 3.0° | 180.0° |
| C7 | C1 | C2 | C3 | 179.5° | 179.7° |
| C7 | C1 | C2 | H2 | 0.5° | 0.1° |
| C7 | C1 | C6 | C5 | 177.7° | 180.0° |
| C7 | C1 | C6 | H6 | 2.3° | 0.0° |
| C1 | C7 | O1 | O2 | 177.1° | 180.0° |
| C1 | C7 | O2 | HO2 | 180.0° | 180.0° |
| C2 | C3 | CL3 | C4 | 178.2° | 179.8° |
| C2 | C3 | C4 | O4 | 178.1° | 179.8° |
| C2 | C3 | C4 | C5 | 1.1° | 0.1° |
| H2 | C2 | C3 | CL3 | 3.8° | 0.2° |
| H2 | C2 | C3 | C4 | 178.0° | 180.0° |
| CL3 | C3 | C4 | O4 | 0.1° | 0.0° |
| CL3 | C3 | C4 | C5 | 177.0° | 179.9° |
| C3 | C4 | O4 | C5 | 176.9° | 179.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 89.9° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| O4 | C4 | C5 | C6 | 176.2° | 180.0° |
| O4 | C4 | C5 | H5 | 3.9° | 0.1° |
| C5 | C4 | O4 | HO4 | 3.1° | 90.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 178.3° | 179.9° |
| H5 | C5 | C6 | H6 | 1.7° | 0.0° |
| O1 | C7 | O2 | HO2 | 3.0° | 0.0° |
