S6W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F5 | C11 | sing | 1.40Å | 1.33Å | |
| F3 | C11 | sing | 1.40Å | 1.33Å | |
| F4 | C11 | sing | 1.40Å | 1.32Å | |
| C11 | C1 | sing | 1.51Å | 1.51Å | |
| C | C1 | doub | 1.38Å | 1.32Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.31Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.33Å | Aromatic |
| CL | C5 | sing | 1.74Å | 1.72Å | |
| C5 | C4 | doub | 1.39Å | 1.32Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.33Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.33Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.44Å | |
| C3 | CL1 | sing | 1.74Å | 1.72Å | |
| N | N1 | sing | 1.40Å | 1.32Å | Aromatic |
| N | C6 | sing | 1.36Å | 1.32Å | Aromatic |
| N3 | C6 | sing | 1.39Å | 1.45Å | |
| N1 | C8 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.43Å | 1.49Å | |
| C7 | S | sing | 1.76Å | 1.74Å | |
| F1 | C10 | sing | 1.40Å | 1.33Å | |
| F | C10 | sing | 1.40Å | 1.33Å | |
| C9 | N2 | trip | 1.14Å | 1.28Å | |
| C10 | S | sing | 1.81Å | 1.77Å | |
| C10 | F2 | sing | 1.40Å | 1.33Å | |
| O | S | doub | 1.42Å | 1.46Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F5 | C11 | F3 | 110.4° | 109.5° |
| F5 | C11 | F4 | 110.7° | 109.4° |
| F5 | C11 | C1 | 106.6° | 109.5° |
| F3 | C11 | F4 | 110.7° | 109.5° |
| F3 | C11 | C1 | 108.6° | 109.5° |
| F4 | C11 | C1 | 109.7° | 109.4° |
| C11 | C1 | C | 116.3° | 119.9° |
| C11 | C1 | C2 | 122.1° | 119.9° |
| C1 | C | C5 | 120.0° | 120.1° |
| C | C1 | C2 | 121.5° | 120.2° |
| C1 | C | H1 | 120.0° | 120.0° |
| C | C5 | CL | 120.2° | 120.1° |
| C | C5 | C4 | 119.1° | 119.9° |
| C5 | C | H1 | 120.0° | 119.9° |
| C1 | C2 | C3 | 118.6° | 120.0° |
| C1 | C2 | H3 | 120.7° | 120.0° |
| CL | C5 | C4 | 120.7° | 120.1° |
| C5 | C4 | C3 | 121.4° | 119.9° |
| C5 | C4 | N | 116.0° | 120.0° |
| C2 | C3 | C4 | 119.3° | 119.9° |
| C2 | C3 | CL1 | 120.1° | 120.0° |
| C3 | C2 | H3 | 120.7° | 120.0° |
| C3 | C4 | N | 122.6° | 120.1° |
| C4 | C3 | CL1 | 120.6° | 120.1° |
| C4 | N | N1 | 125.3° | 126.0° |
| C4 | N | C6 | 125.8° | 126.0° |
| N1 | N | C6 | 108.9° | 108.0° |
| N | N1 | C8 | 107.7° | 108.3° |
| N | C6 | N3 | 126.1° | 126.1° |
| N | C6 | C7 | 107.7° | 107.8° |
| N3 | C6 | C7 | 126.2° | 126.1° |
| C6 | N3 | H6 | 109.5° | 120.0° |
| C6 | N3 | H7 | 109.5° | 120.0° |
| N1 | C8 | C7 | 108.1° | 108.1° |
| N1 | C8 | C9 | 122.1° | 125.9° |
| C6 | C7 | C8 | 107.6° | 107.8° |
| C6 | C7 | S | 123.1° | 126.1° |
| C7 | C8 | C9 | 129.8° | 125.9° |
| C8 | C7 | S | 129.3° | 126.1° |
| C8 | C9 | N2 | 132.6° | 180.0° |
| C7 | S | C10 | 107.9° | 103.0° |
| C7 | S | O | 107.1° | 103.0° |
| F1 | C10 | F | 108.2° | 109.5° |
| F1 | C10 | S | 109.0° | 109.5° |
| F1 | C10 | F2 | 109.7° | 109.5° |
| F | C10 | S | 109.4° | 109.4° |
| F | C10 | F2 | 110.4° | 109.4° |
| S | C10 | F2 | 110.2° | 109.5° |
| C10 | S | O | 118.6° | 109.5° |
| H6 | N3 | H7 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F5 | C11 | F3 | F4 | 122.9° | 120.0° |
| F5 | C11 | F3 | C1 | 116.6° | 120.1° |
| F5 | C11 | F4 | C1 | 117.4° | 120.0° |
| F5 | C11 | C1 | C | 15.3° | 30.1° |
| F5 | C11 | C1 | C2 | 164.0° | 150.0° |
| F3 | C11 | F4 | C1 | 119.8° | 120.0° |
| F3 | C11 | C1 | C | 103.6° | 90.0° |
| F3 | C11 | C1 | C2 | 77.0° | 89.9° |
| F4 | C11 | C1 | C | 135.3° | 150.0° |
| F4 | C11 | C1 | C2 | 44.1° | 30.1° |
| C11 | C1 | C | C2 | 179.3° | 179.9° |
| C11 | C1 | C | C5 | 178.9° | 179.9° |
| C11 | C1 | C2 | C3 | 179.8° | 180.0° |
| C11 | C1 | C | H1 | 1.2° | 0.3° |
| C11 | C1 | C2 | H3 | 0.2° | 0.1° |
| C1 | C | C5 | H1 | 180.0° | 179.7° |
| C1 | C | C5 | CL | 179.1° | 180.0° |
| C1 | C | C5 | C4 | 1.6° | 0.0° |
| C | C1 | C2 | C3 | 0.9° | 0.0° |
| C | C1 | C2 | H3 | 179.1° | 180.0° |
| C5 | C | C1 | C2 | 1.8° | 0.0° |
| C | C5 | CL | C4 | 179.3° | 180.0° |
| C | C5 | C4 | C3 | 0.6° | 0.0° |
| C | C5 | C4 | N | 179.1° | 180.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | CL1 | 179.9° | 180.0° |
| C2 | C1 | C | H1 | 178.2° | 179.7° |
| CL | C5 | C4 | C3 | 179.9° | 180.0° |
| CL | C5 | C4 | N | 0.2° | 0.0° |
| CL | C5 | C | H1 | 0.9° | 0.3° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | N | 179.6° | 180.0° |
| C5 | C4 | C3 | CL1 | 179.7° | 180.0° |
| C5 | C4 | N | N1 | 97.0° | 123.2° |
| C5 | C4 | N | C6 | 80.8° | 57.1° |
| C4 | C5 | C | H1 | 178.4° | 179.7° |
| C2 | C3 | C4 | CL1 | 180.0° | 180.0° |
| C2 | C3 | C4 | N | 179.9° | 180.0° |
| C3 | C4 | N | N1 | 82.7° | 56.8° |
| C3 | C4 | N | C6 | 99.6° | 122.9° |
| C4 | C3 | C2 | H3 | 179.9° | 180.0° |
| N | C4 | C3 | CL1 | 0.1° | 0.0° |
| C4 | N | N1 | C6 | 178.1° | 179.8° |
| C4 | N | C6 | N3 | 1.3° | 0.3° |
| C4 | N | N1 | C8 | 178.8° | 179.7° |
| C4 | N | C6 | C7 | 178.5° | 179.7° |
| CL1 | C3 | C2 | H3 | 0.1° | 0.0° |
| N1 | N | C6 | N3 | 179.3° | 180.0° |
| N1 | N | C6 | C7 | 0.4° | 0.0° |
| N | N1 | C8 | C7 | 0.7° | 0.0° |
| N | N1 | C8 | C9 | 179.5° | 179.9° |
| N | C6 | N3 | C7 | 179.7° | 180.0° |
| C6 | N | N1 | C8 | 0.7° | 0.0° |
| N | C6 | C7 | C8 | 0.1° | 0.0° |
| N | C6 | C7 | S | 179.5° | 180.0° |
| N | C6 | N3 | H6 | 180.0° | 5.7° |
| N | C6 | N3 | H7 | 60.0° | 174.3° |
| N3 | C6 | C7 | C8 | 179.8° | 180.0° |
| N3 | C6 | C7 | S | 0.7° | 0.0° |
| C6 | N3 | H6 | H7 | 120.0° | 180.0° |
| N1 | C8 | C7 | C6 | 0.5° | 0.0° |
| N1 | C8 | C7 | C9 | 179.7° | 179.9° |
| N1 | C8 | C7 | S | 179.9° | 180.0° |
| N1 | C8 | C9 | N2 | 179.9° | 89.9° |
| C6 | C7 | C8 | S | 179.4° | 179.9° |
| C6 | C7 | C8 | C9 | 179.8° | 180.0° |
| C6 | C7 | S | C10 | 113.7° | 90.0° |
| C6 | C7 | S | O | 15.1° | 23.8° |
| C7 | C6 | N3 | H6 | 0.3° | 174.3° |
| C7 | C6 | N3 | H7 | 120.3° | 5.7° |
| C7 | C8 | C9 | N2 | 0.2° | 90.2° |
| C8 | C7 | S | C10 | 67.0° | 90.1° |
| C8 | C7 | S | O | 164.2° | 156.1° |
| C9 | C8 | C7 | S | 0.4° | 0.1° |
| C7 | S | C10 | F1 | 96.5° | 180.0° |
| C7 | S | C10 | F | 21.5° | 60.0° |
| C7 | S | C10 | O | 121.9° | 109.1° |
| C7 | S | C10 | F2 | 143.1° | 59.9° |
| F1 | C10 | F | S | 118.6° | 120.0° |
| F1 | C10 | F | F2 | 120.0° | 120.0° |
| F1 | C10 | S | F2 | 120.4° | 120.1° |
| F1 | C10 | S | O | 25.4° | 70.9° |
| F | C10 | S | F2 | 121.5° | 119.9° |
| F | C10 | S | O | 143.5° | 49.1° |
| F2 | C10 | S | O | 95.0° | 169.0° |
