45C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C1 | sing | 1.36Å | 1.34Å | |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.36Å | Aromatic |
| O8 | C2 | sing | 1.36Å | 1.34Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | CL9 | sing | 1.74Å | 1.75Å | |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | CL10 | sing | 1.74Å | 1.79Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C1 | C6 | 117.8° | 120.1° |
| O7 | C1 | C2 | 120.1° | 120.0° |
| C1 | O7 | HO7 | 109.5° | 114.0° |
| C6 | C1 | C2 | 122.1° | 119.9° |
| C1 | C6 | C5 | 116.5° | 120.0° |
| C1 | C6 | H6 | 121.8° | 120.0° |
| C1 | C2 | O8 | 116.1° | 120.0° |
| C1 | C2 | C3 | 122.6° | 119.9° |
| O8 | C2 | C3 | 121.3° | 120.1° |
| C2 | O8 | HO8 | 109.5° | 114.0° |
| C2 | C3 | C4 | 115.1° | 120.0° |
| C2 | C3 | H3 | 122.5° | 120.0° |
| C4 | C3 | H3 | 122.4° | 120.0° |
| C3 | C4 | C5 | 122.1° | 120.1° |
| C3 | C4 | CL9 | 115.0° | 120.0° |
| C5 | C4 | CL9 | 122.8° | 119.9° |
| C4 | C5 | C6 | 121.6° | 120.1° |
| C4 | C5 | CL10 | 122.5° | 119.9° |
| C6 | C5 | CL10 | 115.9° | 120.0° |
| C5 | C6 | H6 | 121.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C1 | C6 | C2 | 179.7° | 179.8° |
| O7 | C1 | C2 | O8 | 0.3° | 0.2° |
| O7 | C1 | C2 | C3 | 178.2° | 179.8° |
| O7 | C1 | C6 | C5 | 178.9° | 179.8° |
| O7 | C1 | C6 | H6 | 1.1° | 0.2° |
| C6 | C1 | C2 | O8 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 1.5° | 0.0° |
| C1 | C6 | C5 | C4 | 2.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | CL10 | 180.0° | 180.0° |
| C6 | C1 | O7 | HO7 | 180.0° | 90.0° |
| C1 | C2 | O8 | C3 | 177.9° | 180.0° |
| C1 | C2 | C3 | C4 | 3.2° | 0.0° |
| C1 | C2 | C3 | H3 | 176.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | H6 | 179.2° | 180.0° |
| C2 | C1 | O7 | HO7 | 0.3° | 89.8° |
| C1 | C2 | O8 | HO8 | 180.0° | 90.0° |
| O8 | C2 | C3 | C4 | 179.1° | 180.0° |
| O8 | C2 | C3 | H3 | 0.9° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 4.3° | 0.0° |
| C2 | C3 | C4 | CL9 | 179.8° | 180.0° |
| C3 | C2 | O8 | HO8 | 2.1° | 90.0° |
| C3 | C4 | C5 | CL9 | 175.6° | 180.0° |
| C3 | C4 | C5 | C6 | 4.0° | 0.0° |
| C3 | C4 | C5 | CL10 | 178.2° | 180.0° |
| H3 | C3 | C4 | C5 | 175.6° | 180.0° |
| H3 | C3 | C4 | CL9 | 0.2° | 0.0° |
| C4 | C5 | C6 | CL10 | 178.0° | 179.9° |
| C4 | C5 | C6 | H6 | 178.0° | 180.0° |
| CL9 | C4 | C5 | C6 | 179.5° | 180.0° |
| CL9 | C4 | C5 | CL10 | 2.6° | 0.0° |
| CL10 | C5 | C6 | H6 | 0.0° | 0.1° |
