DIC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | C8 | sing | 1.47Å | 1.56Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | O7 | doub | 1.22Å | 1.24Å | |
| C7 | O1 | sing | 1.36Å | 30.33Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.55Å | Aromatic |
| C8 | CL1 | sing | 1.73Å | 32.49Å | |
| C9 | O1 | sing | 1.41Å | 31.56Å | Aromatic |
| C9 | CL2 | sing | 1.74Å | 31.56Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.8° | 120.2° |
| C2 | C1 | H1 | 119.6° | 119.8° |
| C1 | C2 | C3 | 120.6° | 121.2° |
| C1 | C2 | H2 | 119.7° | 117.2° |
| C6 | C1 | H1 | 119.6° | 120.0° |
| C1 | C6 | C5 | 120.3° | 119.7° |
| C1 | C6 | H6 | 119.8° | 120.2° |
| C3 | C2 | H2 | 119.7° | 121.6° |
| C2 | C3 | C4 | 118.3° | 117.9° |
| C2 | C3 | C8 | 118.7° | 123.2° |
| C4 | C3 | C8 | 123.1° | 118.9° |
| C3 | C4 | C5 | 120.0° | 120.9° |
| C3 | C4 | C7 | 121.1° | 120.9° |
| C3 | C8 | C9 | 115.2° | 118.5° |
| C3 | C8 | CL1 | 63.2° | 119.4° |
| C5 | C4 | C7 | 118.9° | 118.2° |
| C4 | C5 | C6 | 120.1° | 120.2° |
| C4 | C5 | H5 | 120.0° | 121.3° |
| C4 | C7 | O7 | 126.9° | 121.8° |
| C4 | C7 | O1 | 106.2° | 116.3° |
| C6 | C5 | H5 | 120.0° | 118.6° |
| C5 | C6 | H6 | 119.9° | 120.1° |
| O7 | C7 | O1 | 125.7° | 121.9° |
| C7 | O1 | C9 | 5.3° | 123.0° |
| C9 | C8 | CL1 | 52.1° | 122.1° |
| C8 | C9 | O1 | 125.7° | 122.5° |
| C8 | C9 | CL2 | 125.7° | 122.4° |
| O1 | C9 | CL2 | 0.0° | 115.1° |
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 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | C8 | 179.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C6 | C5 | 179.8° | 180.0° |
| H1 | C1 | C6 | H6 | 0.2° | 0.0° |
| C2 | C3 | C4 | C8 | 179.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | C7 | 178.4° | 180.0° |
| C2 | C3 | C8 | C9 | 128.2° | 180.0° |
| C2 | C3 | C8 | CL1 | 130.4° | 0.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C8 | 1.0° | 0.0° |
| C3 | C4 | C5 | C7 | 178.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C3 | C4 | C7 | O7 | 36.0° | 179.9° |
| C3 | C4 | C7 | O1 | 131.8° | 0.0° |
| C4 | C3 | C8 | C9 | 50.8° | 0.1° |
| C4 | C3 | C8 | CL1 | 48.7° | 180.0° |
| C8 | C3 | C4 | C5 | 178.7° | 179.9° |
| C8 | C3 | C4 | C7 | 2.6° | 0.1° |
| C3 | C8 | C9 | CL1 | 2.4° | 179.9° |
| C3 | C8 | C9 | O1 | 2.4° | 0.0° |
| C3 | C8 | C9 | CL2 | 2.4° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C7 | O7 | 142.7° | 0.1° |
| C5 | C4 | C7 | O1 | 49.5° | 180.0° |
| C7 | C4 | C5 | C6 | 178.5° | 180.0° |
| C7 | C4 | C5 | H5 | 1.6° | 0.0° |
| C4 | C7 | O7 | O1 | 165.5° | 179.9° |
| C4 | C7 | O1 | C9 | 85.7° | 0.1° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| O7 | C7 | O1 | C9 | 82.2° | 180.0° |
| C7 | O1 | C9 | C8 | 43.4° | 0.1° |
| C7 | O1 | C9 | CL2 | 90.0° | 180.0° |
| C8 | C9 | O1 | CL2 | 90.0° | 179.9° |
| CL1 | C8 | C9 | O1 | 0.0° | 180.0° |
| CL1 | C8 | C9 | CL2 | 0.0° | 0.0° |
