CRS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.42Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 128.4° | 119.9° |
| C2 | C1 | O1 | 113.6° | 120.0° |
| C1 | C2 | C3 | 114.1° | 119.9° |
| C1 | C2 | H2 | 121.1° | 120.0° |
| C6 | C1 | O1 | 117.9° | 120.1° |
| C1 | C6 | C5 | 117.0° | 120.0° |
| C1 | C6 | H6 | 120.3° | 120.0° |
| C1 | O1 | HO1 | 113.6° | 106.8° |
| C3 | C2 | H2 | 124.9° | 120.0° |
| C2 | C3 | C4 | 117.8° | 120.1° |
| C2 | C3 | C7 | 117.2° | 120.0° |
| C4 | C3 | C7 | 125.0° | 119.9° |
| C3 | C4 | C5 | 127.4° | 120.1° |
| C3 | C4 | H4 | 117.0° | 120.0° |
| C3 | C7 | H71 | 117.2° | 109.4° |
| C3 | C7 | H72 | 109.4° | 109.4° |
| C3 | C7 | H73 | 109.4° | 109.5° |
| C5 | C4 | H4 | 115.7° | 120.0° |
| C4 | C5 | C6 | 115.2° | 120.0° |
| C4 | C5 | H5 | 120.7° | 119.9° |
| C6 | C5 | H5 | 124.1° | 120.0° |
| C5 | C6 | H6 | 122.7° | 120.0° |
| H71 | C7 | H72 | 109.4° | 109.5° |
| H71 | C7 | H73 | 109.4° | 109.5° |
| H72 | C7 | H73 | 100.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 177.2° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 2.4° | 0.5° |
| C1 | C2 | C3 | C7 | 178.8° | 179.7° |
| C2 | C1 | C6 | C5 | 3.2° | 0.3° |
| C2 | C1 | C6 | H6 | 176.8° | 179.8° |
| C2 | C1 | O1 | HO1 | 180.0° | 89.8° |
| C6 | C1 | C2 | C3 | 3.3° | 0.5° |
| C6 | C1 | C2 | H2 | 176.7° | 180.0° |
| C1 | C6 | C5 | C4 | 2.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 177.9° | 180.0° |
| C6 | C1 | O1 | HO1 | 2.3° | 90.0° |
| O1 | C1 | C2 | C3 | 179.4° | 179.7° |
| O1 | C1 | C2 | H2 | 0.6° | 0.3° |
| O1 | C1 | C6 | C5 | 179.6° | 180.0° |
| O1 | C1 | C6 | H6 | 0.4° | 0.1° |
| C2 | C3 | C4 | C7 | 178.8° | 179.7° |
| C2 | C3 | C4 | C5 | 2.0° | 0.3° |
| C2 | C3 | C4 | H4 | 178.0° | 179.7° |
| C2 | C3 | C7 | H71 | 180.0° | 90.3° |
| C2 | C3 | C7 | H72 | 54.7° | 29.7° |
| C2 | C3 | C7 | H73 | 54.8° | 149.7° |
| H2 | C2 | C3 | C4 | 177.6° | 180.0° |
| H2 | C2 | C3 | C7 | 1.2° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.0° |
| C3 | C4 | C5 | H5 | 178.2° | 180.0° |
| C4 | C3 | C7 | H71 | 1.2° | 90.0° |
| C4 | C3 | C7 | H72 | 126.5° | 150.0° |
| C4 | C3 | C7 | H73 | 124.0° | 30.0° |
| C7 | C3 | C4 | C5 | 179.3° | 180.0° |
| C7 | C3 | C4 | H4 | 0.8° | 0.0° |
| C3 | C7 | H71 | H72 | 125.3° | 119.9° |
| C3 | C7 | H71 | H73 | 125.2° | 120.0° |
| C3 | C7 | H72 | H73 | 115.2° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 177.9° | 179.9° |
| H4 | C4 | C5 | C6 | 178.2° | 180.0° |
| H4 | C4 | C5 | H5 | 1.8° | 0.0° |
| H5 | C5 | C6 | H6 | 2.1° | 0.1° |
| H71 | C7 | H72 | H73 | 115.1° | 120.1° |
