ZKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | B02 | sing | 1.42Å | 1.35Å | |
| B02 | O03 | sing | 1.42Å | 1.36Å | |
| B02 | C04 | sing | 1.57Å | 1.56Å | |
| C04 | C05 | doub | 1.36Å | 1.38Å | Aromatic |
| C04 | S12 | sing | 1.76Å | 1.71Å | Aromatic |
| C05 | C06 | sing | 1.37Å | 1.39Å | Aromatic |
| S12 | C07 | sing | 1.71Å | 1.70Å | Aromatic |
| F10 | C08 | sing | 1.40Å | 1.37Å | |
| C06 | C07 | doub | 1.34Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| F09 | C08 | sing | 1.40Å | 1.36Å | |
| C08 | F11 | sing | 1.40Å | 1.36Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O03 | H031 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | B02 | O03 | 117.5° | 120.0° |
| O01 | B02 | C04 | 114.1° | 120.0° |
| B02 | O01 | H011 | 109.5° | 113.9° |
| O03 | B02 | C04 | 114.9° | 120.0° |
| B02 | O03 | H031 | 109.5° | 114.0° |
| B02 | C04 | C05 | 131.2° | 125.4° |
| B02 | C04 | S12 | 123.3° | 125.4° |
| C05 | C04 | S12 | 105.5° | 109.1° |
| C04 | C05 | C06 | 115.2° | 113.4° |
| C04 | C05 | H051 | 122.4° | 123.3° |
| C04 | S12 | C07 | 98.2° | 91.5° |
| C05 | C06 | C07 | 115.7° | 115.0° |
| C06 | C05 | H051 | 122.4° | 123.3° |
| C05 | C06 | H061 | 122.1° | 122.5° |
| S12 | C07 | C06 | 105.3° | 110.9° |
| S12 | C07 | C08 | 123.3° | 124.5° |
| F10 | C08 | C07 | 108.3° | 109.4° |
| F10 | C08 | F09 | 111.8° | 109.5° |
| F10 | C08 | F11 | 107.5° | 109.5° |
| C06 | C07 | C08 | 131.4° | 124.6° |
| C07 | C06 | H061 | 122.1° | 122.5° |
| C07 | C08 | F09 | 109.7° | 109.5° |
| C07 | C08 | F11 | 111.8° | 109.4° |
| F09 | C08 | F11 | 107.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | B02 | O03 | C04 | 138.6° | 179.7° |
| O01 | B02 | C04 | C05 | 66.6° | 179.7° |
| O01 | B02 | C04 | S12 | 111.5° | 0.0° |
| O01 | B02 | O03 | H031 | 180.0° | 0.3° |
| O03 | B02 | C04 | C05 | 153.4° | 0.0° |
| O03 | B02 | C04 | S12 | 28.5° | 179.7° |
| O03 | B02 | O01 | H011 | 180.0° | 0.1° |
| B02 | C04 | C05 | S12 | 178.3° | 179.8° |
| B02 | C04 | C05 | C06 | 178.9° | 180.0° |
| B02 | C04 | S12 | C07 | 179.2° | 179.9° |
| B02 | C04 | C05 | H051 | 1.0° | 0.0° |
| C04 | B02 | O01 | H011 | 41.1° | 179.7° |
| C04 | B02 | O03 | H031 | 41.4° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C05 | C04 | S12 | C07 | 0.7° | 0.3° |
| C04 | C05 | C06 | C07 | 0.2° | 0.0° |
| C04 | C05 | C06 | H061 | 179.9° | 180.0° |
| S12 | C04 | C05 | C06 | 0.6° | 0.2° |
| C04 | S12 | C07 | C06 | 0.6° | 0.3° |
| C04 | S12 | C07 | C08 | 179.4° | 179.9° |
| S12 | C04 | C05 | H051 | 179.4° | 179.8° |
| C05 | C06 | C07 | S12 | 0.4° | 0.3° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 179.7° | 180.0° |
| S12 | C07 | C08 | F10 | 41.1° | 150.3° |
| S12 | C07 | C06 | C08 | 179.9° | 179.8° |
| S12 | C07 | C08 | F09 | 163.3° | 30.3° |
| S12 | C07 | C08 | F11 | 77.2° | 89.7° |
| S12 | C07 | C06 | H061 | 179.6° | 179.8° |
| F10 | C08 | C07 | C06 | 138.9° | 30.0° |
| F10 | C08 | C07 | F09 | 122.2° | 120.0° |
| F10 | C08 | C07 | F11 | 118.2° | 120.0° |
| F10 | C08 | F09 | F11 | 117.9° | 120.0° |
| C06 | C07 | C08 | F09 | 16.7° | 150.0° |
| C06 | C07 | C08 | F11 | 102.9° | 90.0° |
| C07 | C06 | C05 | H051 | 179.8° | 180.0° |
| C07 | C08 | F09 | F11 | 122.0° | 120.0° |
| C08 | C07 | C06 | H061 | 0.3° | 0.0° |
| H051 | C05 | C06 | H061 | 0.2° | 0.1° |
