47E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C | sing | 1.51Å | 1.52Å | |
| C2 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C | O | doub | 1.21Å | 1.22Å | |
| C | O1 | sing | 1.34Å | 1.31Å | |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.73Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C4 | C3 | H4 | 119.8° | 120.0° |
| C3 | C2 | C1 | 121.6° | 120.0° |
| C3 | C2 | C7 | 119.3° | 120.0° |
| C2 | C3 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 118.6° | 120.0° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| C4 | C5 | H2 | 120.7° | 120.0° |
| O2 | C1 | C2 | 108.2° | 109.5° |
| O2 | C1 | C | 109.6° | 109.5° |
| O2 | C1 | H5 | 111.2° | 109.5° |
| C1 | O2 | H6 | 109.5° | 114.0° |
| C2 | C1 | C | 108.2° | 109.5° |
| C1 | C2 | C7 | 119.1° | 120.0° |
| C2 | C1 | H5 | 109.9° | 109.5° |
| C1 | C | O | 122.4° | 120.0° |
| C1 | C | O1 | 113.4° | 120.0° |
| C | C1 | H5 | 109.7° | 109.5° |
| C2 | C7 | C6 | 119.6° | 120.0° |
| C2 | C7 | H3 | 120.2° | 120.0° |
| C5 | C6 | C7 | 121.9° | 120.0° |
| C5 | C6 | CL | 119.6° | 120.0° |
| C6 | C5 | H2 | 120.7° | 120.0° |
| O | C | O1 | 124.2° | 120.0° |
| C | O1 | H7 | 109.5° | 117.0° |
| C7 | C6 | CL | 118.5° | 120.0° |
| C6 | C7 | H3 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 179.8° | 180.0° |
| C4 | C3 | C2 | C7 | 0.4° | 0.5° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H2 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 0.6° | 0.6° |
| C3 | C2 | C1 | O2 | 132.6° | 145.0° |
| C3 | C2 | C1 | C7 | 179.4° | 179.5° |
| C3 | C2 | C1 | C | 108.7° | 95.0° |
| C3 | C2 | C7 | C6 | 0.4° | 0.3° |
| C2 | C3 | C4 | H1 | 179.4° | 179.7° |
| C3 | C2 | C7 | H3 | 179.6° | 179.7° |
| C3 | C2 | C1 | H5 | 11.1° | 25.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.0° | 0.0° |
| C4 | C5 | C6 | CL | 177.3° | 180.0° |
| C5 | C4 | C3 | H4 | 179.4° | 180.0° |
| O2 | C1 | C2 | C | 118.6° | 120.0° |
| O2 | C1 | C2 | H5 | 121.5° | 120.0° |
| O2 | C1 | C | H5 | 122.4° | 120.0° |
| O2 | C1 | C2 | C7 | 48.0° | 35.5° |
| O2 | C1 | C | O | 175.5° | 5.0° |
| O2 | C1 | C | O1 | 6.1° | 175.0° |
| C2 | C1 | C | H5 | 119.9° | 120.0° |
| C2 | C1 | C | O | 66.8° | 115.0° |
| C2 | C1 | C | O1 | 111.6° | 65.0° |
| C1 | C2 | C7 | C6 | 179.0° | 179.7° |
| C1 | C2 | C7 | H3 | 1.0° | 0.3° |
| C1 | C2 | C3 | H4 | 0.2° | 0.5° |
| C2 | C1 | O2 | H6 | 180.0° | 60.0° |
| C | C1 | C2 | C7 | 70.6° | 84.5° |
| C1 | C | O | O1 | 178.2° | 180.0° |
| C | C1 | O2 | H6 | 62.2° | 60.0° |
| C1 | C | O1 | H7 | 178.4° | 180.0° |
| C2 | C7 | C6 | C5 | 1.2° | 0.0° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C2 | C7 | C6 | CL | 177.2° | 180.0° |
| C7 | C2 | C3 | H4 | 179.6° | 180.0° |
| C7 | C2 | C1 | H5 | 169.5° | 155.5° |
| C5 | C6 | C7 | CL | 178.4° | 180.0° |
| C6 | C5 | C4 | H1 | 179.9° | 180.0° |
| C5 | C6 | C7 | H3 | 178.8° | 180.0° |
| O | C | C1 | H5 | 53.1° | 125.0° |
| O | C | O1 | H7 | 0.0° | 0.1° |
| O1 | C | C1 | H5 | 128.5° | 55.0° |
| C7 | C6 | C5 | H2 | 179.0° | 180.0° |
| CL | C6 | C5 | H2 | 2.6° | 0.1° |
| CL | C6 | C7 | H3 | 2.8° | 0.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.1° |
| H1 | C4 | C3 | H4 | 0.6° | 0.3° |
| H5 | C1 | O2 | H6 | 59.3° | 180.0° |
