4JL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C4 | sing | 1.74Å | 1.74Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C | O | sing | 1.43Å | 1.41Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| O | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C4 | C3 | 119.3° | 120.0° |
| CL | C4 | C5 | 119.2° | 120.0° |
| C4 | C3 | C2 | 119.1° | 120.0° |
| C3 | C4 | C5 | 121.3° | 120.0° |
| C4 | C3 | H1 | 120.4° | 120.0° |
| C3 | C2 | C1 | 121.0° | 120.0° |
| C2 | C3 | H1 | 120.5° | 120.0° |
| C3 | C2 | H2 | 119.5° | 120.0° |
| C4 | C5 | C6 | 119.1° | 120.0° |
| C4 | C5 | H3 | 120.5° | 120.0° |
| C2 | C1 | C6 | 118.6° | 120.0° |
| C2 | C1 | C | 120.8° | 120.0° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| C5 | C6 | C1 | 120.9° | 120.0° |
| C6 | C5 | H3 | 120.5° | 120.0° |
| C5 | C6 | H4 | 119.5° | 120.0° |
| C6 | C1 | C | 120.6° | 120.0° |
| C1 | C6 | H4 | 119.5° | 120.0° |
| C1 | C | O | 111.7° | 109.5° |
| C1 | C | H5 | 108.9° | 109.4° |
| C1 | C | H6 | 108.9° | 109.5° |
| O | C | H5 | 108.9° | 109.5° |
| O | C | H6 | 108.9° | 109.5° |
| C | O | H7 | 109.5° | 114.0° |
| H5 | C | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C4 | C3 | C5 | 175.6° | 179.8° |
| CL | C4 | C3 | C2 | 173.7° | 180.0° |
| CL | C4 | C5 | C6 | 173.2° | 180.0° |
| CL | C4 | C3 | H1 | 6.3° | 0.0° |
| CL | C4 | C5 | H3 | 6.8° | 0.1° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | C5 | C6 | 2.4° | 0.2° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H3 | 177.5° | 179.7° |
| C2 | C3 | C4 | C5 | 2.0° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 2.0° | 0.3° |
| C3 | C2 | C1 | C | 176.2° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.7° | 0.1° |
| C5 | C4 | C3 | H1 | 178.0° | 179.8° |
| C4 | C5 | C6 | H4 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 1.5° | 0.3° |
| C2 | C1 | C6 | C | 178.1° | 179.7° |
| C2 | C1 | C | O | 125.3° | 90.0° |
| C1 | C2 | C3 | H1 | 179.7° | 180.0° |
| C2 | C1 | C6 | H4 | 178.5° | 179.7° |
| C2 | C1 | C | H5 | 4.9° | 150.0° |
| C2 | C1 | C | H6 | 114.4° | 30.0° |
| C5 | C6 | C1 | H4 | 180.0° | 179.9° |
| C5 | C6 | C1 | C | 176.6° | 179.9° |
| C6 | C1 | C | O | 52.8° | 89.7° |
| C6 | C1 | C2 | H2 | 178.1° | 179.7° |
| C1 | C6 | C5 | H3 | 179.3° | 180.0° |
| C6 | C1 | C | H5 | 173.2° | 30.3° |
| C6 | C1 | C | H6 | 67.5° | 150.3° |
| C1 | C | O | H5 | 120.3° | 120.0° |
| C1 | C | O | H6 | 120.4° | 120.0° |
| C | C1 | C2 | H2 | 3.8° | 0.1° |
| C | C1 | C6 | H4 | 3.4° | 0.0° |
| C1 | C | H5 | H6 | 119.0° | 120.0° |
| C1 | C | O | H7 | 180.0° | 180.0° |
| O | C | H5 | H6 | 119.0° | 120.0° |
| H1 | C3 | C2 | H2 | 0.2° | 0.1° |
| H3 | C5 | C6 | H4 | 0.7° | 0.1° |
| H5 | C | O | H7 | 59.7° | 60.0° |
| H6 | C | O | H7 | 59.6° | 60.0° |
