3CH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.37Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C1 | OH | sing | 1.36Å | 1.37Å | |
| OH | HO | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 116.1° | 120.1° |
| C5 | C4 | HC4 | 122.3° | 119.9° |
| C4 | C5 | C6 | 124.2° | 120.0° |
| C4 | C5 | HC5 | 117.9° | 120.0° |
| C3 | C4 | HC4 | 121.6° | 120.0° |
| C4 | C3 | C2 | 121.7° | 120.0° |
| C4 | C3 | CL | 118.5° | 119.9° |
| C6 | C5 | HC5 | 117.9° | 120.0° |
| C5 | C6 | C1 | 117.7° | 120.0° |
| C5 | C6 | HC6 | 121.4° | 119.9° |
| C2 | C3 | CL | 119.8° | 120.0° |
| C3 | C2 | C1 | 120.3° | 119.9° |
| C3 | C2 | HC2 | 119.7° | 120.0° |
| C1 | C6 | HC6 | 120.8° | 120.0° |
| C6 | C1 | C2 | 120.0° | 119.9° |
| C6 | C1 | OH | 117.5° | 120.1° |
| C1 | C2 | HC2 | 120.0° | 120.0° |
| C2 | C1 | OH | 122.5° | 120.0° |
| C1 | OH | HO | 117.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | HC4 | 180.0° | 180.0° |
| C4 | C5 | C6 | HC5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.5° | 0.3° |
| C5 | C4 | C3 | CL | 179.2° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | HC6 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.0° |
| C3 | C4 | C5 | HC5 | 178.9° | 180.0° |
| C4 | C3 | C2 | CL | 179.2° | 179.7° |
| C4 | C3 | C2 | C1 | 1.2° | 0.5° |
| C4 | C3 | C2 | HC2 | 178.7° | 180.0° |
| HC4 | C4 | C5 | C6 | 178.9° | 180.0° |
| HC4 | C4 | C5 | HC5 | 1.1° | 0.0° |
| HC4 | C4 | C3 | C2 | 178.5° | 179.7° |
| HC4 | C4 | C3 | CL | 0.7° | 0.0° |
| C5 | C6 | C1 | HC6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.2° |
| C5 | C6 | C1 | OH | 178.4° | 180.0° |
| HC5 | C5 | C6 | C1 | 179.7° | 180.0° |
| HC5 | C5 | C6 | HC6 | 0.4° | 0.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.5° |
| C3 | C2 | C1 | HC2 | 180.0° | 179.5° |
| C3 | C2 | C1 | OH | 178.8° | 179.7° |
| CL | C3 | C2 | C1 | 179.6° | 179.8° |
| CL | C3 | C2 | HC2 | 0.5° | 0.3° |
| C6 | C1 | C2 | OH | 178.4° | 179.8° |
| C6 | C1 | C2 | HC2 | 179.6° | 180.0° |
| C6 | C1 | OH | HO | 180.0° | 90.0° |
| HC6 | C6 | C1 | C2 | 180.0° | 179.8° |
| HC6 | C6 | C1 | OH | 1.6° | 0.0° |
| C2 | C1 | OH | HO | 1.6° | 90.2° |
| HC2 | C2 | C1 | OH | 1.2° | 0.2° |
