9E6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C5 | sing | 1.74Å | 1.85Å | |
| C5 | C4 | doub | 1.33Å | 1.39Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | C2 | sing | 1.44Å | 1.41Å | Aromatic |
| S1 | C7 | sing | 1.70Å | 1.74Å | Aromatic |
| C2 | C7 | doub | 1.36Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.49Å | |
| O8 | C1 | doub | 1.22Å | 1.22Å | |
| C1 | O9 | sing | 1.35Å | 1.33Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| O9 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C5 | C4 | 124.0° | 124.7° |
| CL1 | C5 | S1 | 123.6° | 124.7° |
| C4 | C5 | S1 | 112.4° | 110.6° |
| C5 | C4 | C2 | 111.2° | 113.1° |
| C5 | C4 | H1 | 124.4° | 123.4° |
| C5 | S1 | C7 | 92.8° | 92.5° |
| C4 | C2 | C7 | 114.7° | 113.1° |
| C4 | C2 | C1 | 122.8° | 123.5° |
| C2 | C4 | H1 | 124.4° | 123.5° |
| S1 | C7 | C2 | 108.9° | 110.8° |
| S1 | C7 | H2 | 125.6° | 124.6° |
| C7 | C2 | C1 | 122.5° | 123.5° |
| C2 | C7 | H2 | 125.6° | 124.6° |
| C2 | C1 | O8 | 120.8° | 120.0° |
| C2 | C1 | O9 | 120.1° | 120.0° |
| O8 | C1 | O9 | 119.0° | 120.0° |
| C1 | O9 | H3 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C5 | C4 | S1 | 179.9° | 180.0° |
| CL1 | C5 | C4 | C2 | 180.0° | 180.0° |
| CL1 | C5 | S1 | C7 | 179.9° | 180.0° |
| CL1 | C5 | C4 | H1 | 0.0° | 0.0° |
| C5 | C4 | C2 | H1 | 180.0° | 180.0° |
| C4 | C5 | S1 | C7 | 0.0° | 0.0° |
| C5 | C4 | C2 | C7 | 0.1° | 0.0° |
| C5 | C4 | C2 | C1 | 180.0° | 180.0° |
| S1 | C5 | C4 | C2 | 0.1° | 0.0° |
| C5 | S1 | C7 | C2 | 0.1° | 0.0° |
| S1 | C5 | C4 | H1 | 179.9° | 180.0° |
| C5 | S1 | C7 | H2 | 180.0° | 179.9° |
| C4 | C2 | C7 | S1 | 0.1° | 0.0° |
| C4 | C2 | C7 | C1 | 179.9° | 180.0° |
| C4 | C2 | C1 | O8 | 14.9° | 0.3° |
| C4 | C2 | C1 | O9 | 164.7° | 180.0° |
| C4 | C2 | C7 | H2 | 179.9° | 179.9° |
| S1 | C7 | C2 | H2 | 180.0° | 179.9° |
| S1 | C7 | C2 | C1 | 180.0° | 180.0° |
| C7 | C2 | C1 | O8 | 165.0° | 179.7° |
| C7 | C2 | C1 | O9 | 15.4° | 0.0° |
| C7 | C2 | C4 | H1 | 179.9° | 180.0° |
| C2 | C1 | O8 | O9 | 179.6° | 179.7° |
| C1 | C2 | C4 | H1 | 0.0° | 0.0° |
| C1 | C2 | C7 | H2 | 0.1° | 0.1° |
| C2 | C1 | O9 | H3 | 179.7° | 180.0° |
| O8 | C1 | O9 | H3 | 0.0° | 0.3° |
