43M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | CL1 | sing | 1.73Å | 1.73Å | |
| C3 | C7 | sing | 1.49Å | 1.51Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C7 | H73 | sing | 1.10Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.37Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.0° |
| C2 | C1 | H1 | 119.8° | 120.9° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C1 | C2 | CL1 | 117.1° | 118.7° |
| C6 | C1 | H1 | 119.8° | 119.1° |
| C1 | C6 | C5 | 119.4° | 120.0° |
| C1 | C6 | H6 | 120.3° | 119.7° |
| C3 | C2 | CL1 | 122.3° | 121.3° |
| C2 | C3 | C7 | 123.1° | 121.6° |
| C2 | C3 | C4 | 118.3° | 120.0° |
| C7 | C3 | C4 | 118.6° | 118.3° |
| C3 | C7 | H71 | 109.5° | 110.3° |
| C3 | C7 | H72 | 109.5° | 111.1° |
| C3 | C7 | H73 | 109.5° | 111.1° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.2° |
| H71 | C7 | H72 | 109.5° | 108.6° |
| H71 | C7 | H73 | 109.4° | 108.7° |
| H72 | C7 | H73 | 109.5° | 106.9° |
| C5 | C4 | H4 | 119.7° | 119.8° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | O1 | 117.8° | 120.0° |
| C6 | C5 | O1 | 121.4° | 120.0° |
| C5 | C6 | H6 | 120.3° | 120.3° |
| C5 | O1 | HO1 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | CL1 | 179.9° | 179.9° |
| C1 | C2 | C3 | C7 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | CL1 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | O1 | 179.7° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | CL1 | 0.2° | 0.1° |
| H1 | C1 | C6 | C5 | 180.0° | 180.0° |
| H1 | C1 | C6 | H6 | 0.0° | 0.0° |
| C2 | C3 | C7 | C4 | 179.8° | 180.0° |
| C2 | C3 | C7 | H71 | 130.3° | 62.3° |
| C2 | C3 | C7 | H72 | 10.3° | 58.2° |
| C2 | C3 | C7 | H73 | 109.7° | 177.2° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| CL1 | C2 | C3 | C7 | 0.0° | 0.0° |
| CL1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C3 | C7 | H71 | H72 | 120.0° | 122.0° |
| C3 | C7 | H71 | H73 | 120.0° | 122.0° |
| C3 | C7 | H72 | H73 | 120.0° | 121.4° |
| C7 | C3 | C4 | C5 | 179.9° | 179.9° |
| C7 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C3 | C7 | H71 | 49.5° | 117.7° |
| C4 | C3 | C7 | H72 | 169.5° | 121.8° |
| C4 | C3 | C7 | H73 | 70.4° | 2.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | O1 | 179.7° | 180.0° |
| H71 | C7 | H72 | H73 | 119.9° | 117.1° |
| C4 | C5 | C6 | O1 | 179.8° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C4 | C5 | O1 | HO1 | 129.0° | 18.9° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | O1 | 0.2° | 0.1° |
| C6 | C5 | O1 | HO1 | 51.2° | 161.0° |
| O1 | C5 | C6 | H6 | 0.3° | 0.0° |
