1XS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C06 | doub | 1.22Å | 1.26Å | |
| O11 | C06 | sing | 1.35Å | 1.26Å | |
| C06 | C02 | sing | 1.46Å | 1.49Å | |
| C02 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | O01 | sing | 1.35Å | 1.31Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.43Å | Aromatic |
| O01 | C03 | sing | 1.34Å | 1.31Å | Aromatic |
| C05 | C03 | doub | 1.37Å | 1.40Å | Aromatic |
| C03 | C07 | sing | 1.48Å | 1.49Å | |
| C12 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | F16 | sing | 1.35Å | 1.32Å | |
| C08 | CL1 | sing | 1.74Å | 1.73Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C06 | O11 | 120.8° | 120.0° |
| O15 | C06 | C02 | 120.4° | 120.0° |
| O11 | C06 | C02 | 118.9° | 120.0° |
| C06 | O11 | H1 | 109.5° | 114.0° |
| C06 | C02 | C04 | 127.5° | 126.0° |
| C06 | C02 | O01 | 123.9° | 125.9° |
| C04 | C02 | O01 | 108.6° | 108.1° |
| C02 | C04 | C05 | 105.3° | 106.7° |
| C02 | C04 | H041 | 127.3° | 126.6° |
| C02 | O01 | C03 | 112.3° | 109.4° |
| C04 | C05 | C03 | 105.5° | 107.1° |
| C05 | C04 | H041 | 127.4° | 126.6° |
| C04 | C05 | H051 | 127.2° | 126.4° |
| O01 | C03 | C05 | 108.3° | 108.7° |
| O01 | C03 | C07 | 123.3° | 125.7° |
| C05 | C03 | C07 | 128.4° | 125.6° |
| C03 | C05 | H051 | 127.2° | 126.5° |
| C03 | C07 | C12 | 117.4° | 120.2° |
| C03 | C07 | C09 | 122.2° | 120.1° |
| C07 | C12 | C13 | 120.1° | 119.9° |
| C12 | C07 | C09 | 120.4° | 119.7° |
| C07 | C12 | H121 | 119.9° | 120.0° |
| C12 | C13 | C10 | 119.6° | 120.1° |
| C13 | C12 | H121 | 119.9° | 120.1° |
| C12 | C13 | H131 | 120.2° | 119.9° |
| C07 | C09 | C08 | 119.4° | 119.9° |
| C07 | C09 | H091 | 120.3° | 120.1° |
| C13 | C10 | C08 | 120.5° | 120.2° |
| C13 | C10 | F16 | 119.4° | 119.9° |
| C10 | C13 | H131 | 120.2° | 119.9° |
| C09 | C08 | C10 | 119.9° | 120.1° |
| C09 | C08 | CL1 | 120.4° | 120.0° |
| C08 | C09 | H091 | 120.3° | 120.1° |
| C08 | C10 | F16 | 120.1° | 119.9° |
| C10 | C08 | CL1 | 119.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C06 | O11 | C02 | 179.1° | 180.0° |
| O15 | C06 | C02 | C04 | 5.9° | 0.1° |
| O15 | C06 | C02 | O01 | 174.7° | 180.0° |
| O15 | C06 | O11 | H1 | 0.0° | 0.0° |
| O11 | C06 | C02 | C04 | 173.2° | 180.0° |
| O11 | C06 | C02 | O01 | 6.2° | 0.0° |
| C06 | C02 | C04 | O01 | 179.5° | 180.0° |
| C06 | C02 | C04 | C05 | 179.4° | 179.9° |
| C06 | C02 | O01 | C03 | 179.2° | 180.0° |
| C06 | C02 | C04 | H041 | 0.6° | 0.1° |
| C02 | C06 | O11 | H1 | 179.1° | 180.0° |
| C02 | C04 | C05 | H041 | 180.0° | 180.0° |
| C04 | C02 | O01 | C03 | 0.3° | 0.0° |
| C02 | C04 | C05 | C03 | 0.2° | 0.0° |
| C02 | C04 | C05 | H051 | 179.8° | 180.0° |
| O01 | C02 | C04 | C05 | 0.1° | 0.0° |
| C02 | O01 | C03 | C05 | 0.4° | 0.0° |
| C02 | O01 | C03 | C07 | 179.6° | 180.0° |
| O01 | C02 | C04 | H041 | 179.9° | 180.0° |
| C04 | C05 | C03 | O01 | 0.4° | 0.0° |
| C04 | C05 | C03 | H051 | 180.0° | 180.0° |
| C04 | C05 | C03 | C07 | 179.4° | 180.0° |
| O01 | C03 | C05 | C07 | 179.1° | 180.0° |
| O01 | C03 | C07 | C12 | 12.0° | 179.8° |
| O01 | C03 | C07 | C09 | 168.1° | 0.0° |
| O01 | C03 | C05 | H051 | 179.6° | 180.0° |
| C05 | C03 | C07 | C12 | 166.9° | 0.2° |
| C05 | C03 | C07 | C09 | 12.9° | 180.0° |
| C03 | C05 | C04 | H041 | 179.8° | 180.0° |
| C03 | C07 | C12 | C09 | 179.9° | 179.8° |
| C03 | C07 | C12 | C13 | 179.8° | 180.0° |
| C03 | C07 | C09 | C08 | 179.7° | 180.0° |
| C07 | C03 | C05 | H051 | 0.5° | 0.0° |
| C03 | C07 | C09 | H091 | 0.4° | 0.0° |
| C03 | C07 | C12 | H121 | 0.2° | 0.1° |
| C07 | C12 | C13 | H121 | 180.0° | 179.9° |
| C07 | C12 | C13 | C10 | 0.0° | 0.1° |
| C12 | C07 | C09 | C08 | 0.2° | 0.2° |
| C12 | C07 | C09 | H091 | 179.7° | 179.8° |
| C07 | C12 | C13 | H131 | 180.0° | 180.0° |
| C13 | C12 | C07 | C09 | 0.1° | 0.2° |
| C12 | C13 | C10 | H131 | 180.0° | 179.9° |
| C12 | C13 | C10 | C08 | 0.0° | 0.3° |
| C12 | C13 | C10 | F16 | 179.9° | 179.9° |
| C07 | C09 | C08 | H091 | 180.0° | 180.0° |
| C07 | C09 | C08 | C10 | 0.2° | 0.0° |
| C07 | C09 | C08 | CL1 | 179.9° | 180.0° |
| C09 | C07 | C12 | H121 | 179.9° | 179.7° |
| C13 | C10 | C08 | C09 | 0.1° | 0.3° |
| C13 | C10 | C08 | F16 | 179.9° | 179.8° |
| C13 | C10 | C08 | CL1 | 180.0° | 179.8° |
| C10 | C13 | C12 | H121 | 180.0° | 180.0° |
| C09 | C08 | C10 | CL1 | 179.8° | 180.0° |
| C09 | C08 | C10 | F16 | 180.0° | 180.0° |
| C10 | C08 | C09 | H091 | 179.7° | 180.0° |
| C08 | C10 | C13 | H131 | 180.0° | 179.8° |
| F16 | C10 | C08 | CL1 | 0.1° | 0.0° |
| F16 | C10 | C13 | H131 | 0.1° | 0.0° |
| CL1 | C08 | C09 | H091 | 0.1° | 0.0° |
| H041 | C04 | C05 | H051 | 0.2° | 0.0° |
| H121 | C12 | C13 | H131 | 0.0° | 0.1° |
