XER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S6 | C2 | sing | 1.77Å | 1.73Å | Aromatic |
| S6 | C5 | sing | 1.75Å | 1.75Å | Aromatic |
| O8 | C7 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.42Å | 1.49Å | |
| C7 | O9 | sing | 1.35Å | 1.29Å | |
| C5 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | F12 | sing | 1.35Å | 1.34Å | |
| C11 | S10 | sing | 1.75Å | 1.74Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | S10 | sing | 1.77Å | 1.73Å | Aromatic |
| C4 | CL | sing | 1.74Å | 1.73Å | |
| C1 | HC1 | sing | 1.08Å | 1.08Å | |
| O9 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S6 | C5 | 91.2° | 91.5° |
| S6 | C2 | C1 | 133.8° | 137.3° |
| S6 | C2 | C3 | 112.3° | 109.6° |
| S6 | C5 | C7 | 116.8° | 125.0° |
| S6 | C5 | C4 | 111.3° | 110.1° |
| O8 | C7 | C5 | 120.5° | 120.0° |
| O8 | C7 | O9 | 122.6° | 120.0° |
| C2 | C1 | C11 | 109.6° | 115.8° |
| C1 | C2 | C3 | 113.9° | 113.1° |
| C2 | C1 | HC1 | 125.2° | 122.1° |
| C1 | C11 | F12 | 126.6° | 124.8° |
| C1 | C11 | S10 | 116.3° | 110.5° |
| C11 | C1 | HC1 | 125.2° | 122.1° |
| C2 | C3 | C4 | 111.3° | 113.5° |
| C2 | C3 | S10 | 111.6° | 109.2° |
| C5 | C7 | O9 | 116.9° | 120.0° |
| C7 | C5 | C4 | 131.7° | 124.9° |
| C7 | O9 | H1 | 109.5° | 114.0° |
| C5 | C4 | C3 | 113.8° | 115.3° |
| C5 | C4 | CL | 127.2° | 122.4° |
| F12 | C11 | S10 | 117.1° | 124.7° |
| C11 | S10 | C3 | 88.7° | 91.4° |
| C4 | C3 | S10 | 137.0° | 137.2° |
| C3 | C4 | CL | 119.0° | 122.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S6 | C2 | C1 | C3 | 177.5° | 179.8° |
| S6 | C2 | C1 | C11 | 177.7° | 179.8° |
| C2 | S6 | C5 | C7 | 175.9° | 179.9° |
| C2 | S6 | C5 | C4 | 0.7° | 0.2° |
| S6 | C2 | C3 | C4 | 0.8° | 0.2° |
| S6 | C2 | C3 | S10 | 178.1° | 179.9° |
| S6 | C2 | C1 | HC1 | 2.3° | 0.1° |
| S6 | C5 | C7 | O8 | 3.5° | 180.0° |
| C5 | S6 | C2 | C1 | 176.7° | 179.8° |
| C5 | S6 | C2 | C3 | 0.9° | 0.0° |
| S6 | C5 | C7 | C4 | 175.7° | 180.0° |
| S6 | C5 | C7 | O9 | 178.1° | 0.0° |
| S6 | C5 | C4 | C3 | 0.4° | 0.3° |
| S6 | C5 | C4 | CL | 178.0° | 180.0° |
| O8 | C7 | C5 | O9 | 178.4° | 180.0° |
| O8 | C7 | C5 | C4 | 172.3° | 0.0° |
| O8 | C7 | O9 | H1 | 0.0° | 0.1° |
| C2 | C1 | C11 | HC1 | 180.0° | 179.9° |
| C2 | C1 | C11 | F12 | 179.1° | 180.0° |
| C2 | C1 | C11 | S10 | 0.2° | 0.1° |
| C1 | C2 | C3 | C4 | 177.3° | 180.0° |
| C1 | C2 | C3 | S10 | 0.0° | 0.0° |
| C11 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C11 | F12 | S10 | 179.3° | 179.9° |
| C1 | C11 | S10 | C3 | 0.2° | 0.1° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | S10 | C11 | 0.1° | 0.0° |
| C2 | C3 | C4 | S10 | 176.3° | 180.0° |
| C2 | C3 | C4 | CL | 177.5° | 180.0° |
| C3 | C2 | C1 | HC1 | 179.9° | 179.9° |
| C7 | C5 | C4 | C3 | 175.5° | 179.7° |
| C7 | C5 | C4 | CL | 2.0° | 0.0° |
| C5 | C7 | O9 | H1 | 178.4° | 180.0° |
| O9 | C7 | C5 | C4 | 6.1° | 180.0° |
| C5 | C4 | C3 | CL | 177.8° | 179.7° |
| C5 | C4 | C3 | S10 | 176.5° | 179.7° |
| F12 | C11 | S10 | C3 | 179.2° | 180.0° |
| F12 | C11 | C1 | HC1 | 1.0° | 0.1° |
| C11 | S10 | C3 | C4 | 176.4° | 180.0° |
| S10 | C11 | C1 | HC1 | 179.8° | 180.0° |
| S10 | C3 | C4 | CL | 1.2° | 0.0° |
