DUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| CL2 | C06 | sing | 1.74Å | 1.71Å | |
| C06 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | O09 | sing | 1.36Å | 1.33Å | |
| C02 | CL1 | sing | 1.74Å | 1.65Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| O09 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C05 | C06 | 120.7° | 120.1° |
| C05 | C04 | C03 | 119.3° | 120.1° |
| C05 | C04 | H2 | 120.4° | 119.9° |
| C04 | C05 | H3 | 119.7° | 119.9° |
| C05 | C06 | CL2 | 123.4° | 120.0° |
| C05 | C06 | C08 | 122.1° | 120.0° |
| C06 | C05 | H3 | 119.6° | 120.0° |
| C04 | C03 | C02 | 118.5° | 120.1° |
| C04 | C03 | H1 | 120.8° | 120.0° |
| C03 | C04 | H2 | 120.3° | 119.9° |
| CL2 | C06 | C08 | 114.5° | 120.0° |
| C06 | C08 | C02 | 115.8° | 119.8° |
| C06 | C08 | O09 | 120.0° | 120.1° |
| C03 | C02 | C08 | 123.5° | 120.0° |
| C03 | C02 | CL1 | 120.2° | 120.0° |
| C02 | C03 | H1 | 120.7° | 120.0° |
| C02 | C08 | O09 | 124.2° | 120.1° |
| C08 | C02 | CL1 | 116.3° | 120.0° |
| C08 | O09 | H4 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C04 | C05 | C06 | CL2 | 178.7° | 179.9° |
| C04 | C05 | C06 | C08 | 1.1° | 0.3° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C05 | C04 | C03 | H1 | 179.7° | 180.0° |
| C06 | C05 | C04 | C03 | 1.0° | 0.0° |
| C05 | C06 | CL2 | C08 | 179.9° | 179.7° |
| C05 | C06 | C08 | C02 | 0.6° | 0.6° |
| C05 | C06 | C08 | O09 | 179.7° | 180.0° |
| C06 | C05 | C04 | H2 | 179.0° | 180.0° |
| C04 | C03 | C02 | H1 | 180.0° | 179.9° |
| C04 | C03 | C02 | C08 | 0.3° | 0.2° |
| C04 | C03 | C02 | CL1 | 179.8° | 180.0° |
| C03 | C04 | C05 | H3 | 179.0° | 180.0° |
| CL2 | C06 | C08 | C02 | 179.3° | 179.7° |
| CL2 | C06 | C08 | O09 | 0.4° | 0.3° |
| CL2 | C06 | C05 | H3 | 1.3° | 0.0° |
| C06 | C08 | C02 | C03 | 0.2° | 0.6° |
| C06 | C08 | C02 | O09 | 179.7° | 179.4° |
| C06 | C08 | C02 | CL1 | 179.9° | 179.7° |
| C08 | C06 | C05 | H3 | 178.9° | 179.7° |
| C06 | C08 | O09 | H4 | 180.0° | 90.0° |
| C03 | C02 | C08 | CL1 | 179.9° | 179.7° |
| C03 | C02 | C08 | O09 | 179.5° | 179.9° |
| C02 | C03 | C04 | H2 | 179.7° | 180.0° |
| C08 | C02 | C03 | H1 | 179.7° | 179.7° |
| C02 | C08 | O09 | H4 | 0.3° | 90.6° |
| O09 | C08 | C02 | CL1 | 0.4° | 0.3° |
| CL1 | C02 | C03 | H1 | 0.2° | 0.0° |
| H1 | C03 | C04 | H2 | 0.3° | 0.0° |
| H2 | C04 | C05 | H3 | 1.0° | 0.0° |
