D3M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | CL1 | sing | 1.74Å | 1.73Å | |
| CL2 | C2 | sing | 1.74Å | 1.73Å | |
| C7 | C1 | sing | 1.47Å | 1.50Å | |
| C2 | C1 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C7 | O1 | sing | 1.35Å | 1.26Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| O2 | C7 | doub | 1.22Å | 1.26Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | O3 | sing | 1.36Å | 1.41Å | |
| O3 | C8 | sing | 1.43Å | 1.45Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.39Å | 1.44Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C5 | C4 | 117.7° | 119.9° |
| CL1 | C5 | C6 | 122.1° | 120.0° |
| CL2 | C2 | C1 | 122.3° | 120.0° |
| CL2 | C2 | C3 | 116.9° | 120.0° |
| C7 | C1 | C2 | 120.7° | 120.2° |
| C7 | C1 | C6 | 121.0° | 120.2° |
| C1 | C7 | O1 | 115.8° | 120.0° |
| C1 | C7 | O2 | 117.1° | 120.0° |
| C2 | C1 | C6 | 118.3° | 119.6° |
| C1 | C2 | C3 | 120.9° | 119.9° |
| C1 | C6 | O3 | 120.4° | 120.1° |
| C1 | C6 | C5 | 119.9° | 119.7° |
| C7 | O1 | HO1 | 109.5° | 117.0° |
| O1 | C7 | O2 | 127.2° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.3° |
| C2 | C3 | H3 | 119.8° | 119.9° |
| C4 | C3 | H3 | 119.8° | 119.8° |
| C3 | C4 | C5 | 120.3° | 120.4° |
| C3 | C4 | H4 | 119.8° | 119.8° |
| C6 | O3 | C8 | 111.6° | 117.0° |
| O3 | C6 | C5 | 119.6° | 120.1° |
| O3 | C8 | H8 | 109.5° | 109.4° |
| O3 | C8 | H8A | 109.4° | 109.4° |
| O3 | C8 | H8B | 109.5° | 109.5° |
| C5 | C4 | H4 | 119.8° | 119.8° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| H8 | C8 | H8A | 109.5° | 109.4° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C5 | C6 | C1 | 179.7° | 179.9° |
| CL1 | C5 | C4 | C3 | 179.7° | 180.0° |
| CL1 | C5 | C6 | O3 | 0.3° | 0.0° |
| CL1 | C5 | C4 | C6 | 179.7° | 180.0° |
| CL1 | C5 | C4 | H4 | 0.2° | 0.1° |
| CL2 | C2 | C1 | C7 | 0.7° | 0.3° |
| CL2 | C2 | C1 | C3 | 179.6° | 180.0° |
| CL2 | C2 | C1 | C6 | 179.9° | 180.0° |
| CL2 | C2 | C3 | C4 | 179.9° | 179.9° |
| CL2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C7 | C1 | C2 | C6 | 179.4° | 179.6° |
| C1 | C7 | O1 | O2 | 179.0° | 180.0° |
| C1 | C7 | O1 | HO1 | 179.0° | 180.0° |
| C7 | C1 | C2 | C3 | 179.7° | 179.7° |
| C7 | C1 | C6 | O3 | 0.7° | 0.3° |
| C7 | C1 | C6 | C5 | 179.9° | 179.8° |
| C2 | C1 | C7 | O1 | 86.8° | 90.3° |
| C2 | C1 | C7 | O2 | 92.4° | 89.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | C1 | C6 | O3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.1° |
| C6 | C1 | C7 | O1 | 92.6° | 90.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C7 | O2 | 88.2° | 90.0° |
| C1 | C6 | O3 | C5 | 179.4° | 179.9° |
| C1 | C6 | O3 | C8 | 93.3° | 90.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.1° |
| HO1 | O1 | C7 | O2 | 0.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| O3 | C6 | C5 | C4 | 180.0° | 180.0° |
| C6 | O3 | C8 | H8 | 120.2° | 180.0° |
| C6 | O3 | C8 | H8A | 0.2° | 60.1° |
| C6 | O3 | C8 | H8B | 119.8° | 60.0° |
| C8 | O3 | C6 | C5 | 87.3° | 89.9° |
| O3 | C8 | H8 | H8A | 120.0° | 119.9° |
| O3 | C8 | H8 | H8B | 120.0° | 120.0° |
| O3 | C8 | H8A | H8B | 120.0° | 120.0° |
| H4 | C4 | C5 | C6 | 179.5° | 180.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
