WA4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.44Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | S4 | sing | 1.76Å | 1.76Å | |
| C2 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| S4 | C8 | sing | 1.81Å | 1.76Å | |
| C5 | C9 | doub | 1.40Å | 1.43Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | N10 | sing | 1.34Å | 1.38Å | Aromatic |
| C6 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C7 | S12 | sing | 1.76Å | 1.76Å | |
| C8 | F13 | sing | 1.40Å | 1.33Å | |
| C8 | F14 | sing | 1.40Å | 1.33Å | |
| C8 | F15 | sing | 1.40Å | 1.35Å | |
| C9 | O16 | sing | 1.36Å | 1.37Å | |
| N10 | C17 | doub | 1.31Å | 1.33Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| S12 | C18 | sing | 1.81Å | 1.74Å | |
| C18 | F19 | sing | 1.40Å | 1.28Å | |
| C18 | F20 | sing | 1.40Å | 1.35Å | |
| C18 | F21 | sing | 1.40Å | 1.33Å | |
| C11 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H26 | sing | 1.08Å | 1.08Å | |
| C3 | H22 | sing | 1.08Å | 1.08Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| O16 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 118.5° | 119.7° |
| C2 | C1 | S4 | 122.4° | 120.2° |
| C1 | C2 | C5 | 118.3° | 119.7° |
| C1 | C2 | C6 | 123.7° | 121.2° |
| C3 | C1 | S4 | 119.0° | 120.2° |
| C1 | C3 | C7 | 123.2° | 120.6° |
| C1 | C3 | H22 | 118.4° | 119.7° |
| C1 | S4 | C8 | 101.1° | 103.0° |
| C5 | C2 | C6 | 118.0° | 119.0° |
| C2 | C5 | C9 | 122.7° | 119.3° |
| C2 | C5 | N10 | 122.0° | 119.7° |
| C2 | C6 | C11 | 118.7° | 118.2° |
| C2 | C6 | H23 | 120.7° | 120.9° |
| C3 | C7 | C9 | 117.3° | 120.8° |
| C3 | C7 | S12 | 120.2° | 119.6° |
| C7 | C3 | H22 | 118.4° | 119.7° |
| S4 | C8 | F13 | 111.1° | 109.5° |
| S4 | C8 | F14 | 114.1° | 109.5° |
| S4 | C8 | F15 | 114.7° | 109.5° |
| C5 | C9 | C7 | 119.9° | 119.8° |
| C9 | C5 | N10 | 115.3° | 120.9° |
| C5 | C9 | O16 | 115.0° | 120.1° |
| C9 | C7 | S12 | 122.4° | 119.6° |
| C7 | C9 | O16 | 125.1° | 120.1° |
| C5 | N10 | C17 | 120.0° | 121.3° |
| C6 | C11 | C17 | 120.2° | 119.9° |
| C6 | C11 | H24 | 119.9° | 120.0° |
| C11 | C6 | H23 | 120.7° | 120.9° |
| C7 | S12 | C18 | 101.6° | 103.0° |
| F13 | C8 | F14 | 108.0° | 109.5° |
| F13 | C8 | F15 | 105.3° | 109.4° |
| F14 | C8 | F15 | 103.0° | 109.5° |
| C9 | O16 | H25 | 109.5° | 114.0° |
| N10 | C17 | C11 | 121.2° | 121.8° |
| N10 | C17 | H26 | 119.4° | 119.2° |
| C17 | C11 | H24 | 119.9° | 120.1° |
| C11 | C17 | H26 | 119.4° | 119.1° |
| S12 | C18 | F19 | 108.9° | 109.5° |
| S12 | C18 | F20 | 114.5° | 109.4° |
| S12 | C18 | F21 | 108.9° | 109.5° |
| F19 | C18 | F20 | 110.4° | 109.5° |
| F19 | C18 | F21 | 109.2° | 109.5° |
| F20 | C18 | F21 | 104.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | S4 | 177.3° | 180.0° |
| C1 | C2 | C5 | C6 | 177.3° | 179.2° |
| C2 | C1 | C3 | C7 | 1.9° | 0.0° |
| C2 | C1 | S4 | C8 | 100.3° | 180.0° |
| C1 | C2 | C5 | C9 | 1.6° | 0.1° |
| C1 | C2 | C5 | N10 | 179.2° | 180.0° |
| C1 | C2 | C6 | C11 | 177.7° | 179.7° |
| C2 | C1 | C3 | H22 | 178.1° | 179.9° |
| C1 | C2 | C6 | H23 | 2.3° | 0.3° |
| C3 | C1 | C2 | C5 | 2.8° | 0.0° |
| C3 | C1 | C2 | C6 | 179.9° | 179.2° |
| C1 | C3 | C7 | H22 | 180.0° | 179.9° |
| C3 | C1 | S4 | C8 | 77.0° | 0.0° |
| C1 | C3 | C7 | C9 | 0.4° | 0.0° |
| C1 | C3 | C7 | S12 | 177.2° | 180.0° |
| S4 | C1 | C2 | C5 | 179.9° | 180.0° |
| S4 | C1 | C2 | C6 | 2.8° | 0.9° |
| S4 | C1 | C3 | C7 | 179.2° | 180.0° |
| C1 | S4 | C8 | F13 | 169.3° | 60.0° |
| C1 | S4 | C8 | F14 | 68.4° | 180.0° |
| C1 | S4 | C8 | F15 | 50.1° | 60.0° |
| S4 | C1 | C3 | H22 | 0.8° | 0.0° |
| C2 | C5 | C9 | N10 | 179.3° | 179.9° |
| C2 | C5 | C9 | C7 | 0.7° | 0.1° |
| C5 | C2 | C6 | C11 | 0.6° | 0.5° |
| C2 | C5 | C9 | O16 | 178.4° | 180.0° |
| C2 | C5 | N10 | C17 | 3.0° | 0.6° |
| C5 | C2 | C6 | H23 | 179.4° | 179.5° |
| C6 | C2 | C5 | C9 | 178.8° | 179.3° |
| C6 | C2 | C5 | N10 | 1.9° | 0.8° |
| C2 | C6 | C11 | H23 | 180.0° | 180.0° |
| C2 | C6 | C11 | C17 | 0.3° | 0.0° |
| C2 | C6 | C11 | H24 | 179.7° | 179.8° |
| C3 | C7 | C9 | C5 | 1.7° | 0.0° |
| C3 | C7 | C9 | S12 | 177.5° | 180.0° |
| C3 | C7 | C9 | O16 | 177.3° | 179.9° |
| C3 | C7 | S12 | C18 | 87.5° | 0.0° |
| S4 | C8 | F13 | F14 | 125.8° | 120.0° |
| S4 | C8 | F13 | F15 | 124.7° | 120.0° |
| S4 | C8 | F14 | F15 | 124.9° | 120.0° |
| C5 | C9 | C7 | O16 | 179.0° | 179.9° |
| C5 | C9 | C7 | S12 | 175.8° | 179.9° |
| C9 | C5 | N10 | C17 | 177.7° | 179.5° |
| C5 | C9 | O16 | H25 | 180.0° | 90.1° |
| C7 | C9 | C5 | N10 | 178.5° | 180.0° |
| C9 | C7 | S12 | C18 | 95.0° | 180.0° |
| C9 | C7 | C3 | H22 | 179.6° | 179.9° |
| C7 | C9 | O16 | H25 | 1.0° | 90.0° |
| N10 | C5 | C9 | O16 | 2.4° | 0.1° |
| C5 | N10 | C17 | C11 | 2.6° | 0.0° |
| C5 | N10 | C17 | H26 | 177.4° | 179.9° |
| C6 | C11 | C17 | N10 | 1.4° | 0.3° |
| C6 | C11 | C17 | H24 | 180.0° | 179.8° |
| C6 | C11 | C17 | H26 | 178.6° | 179.8° |
| S12 | C7 | C9 | O16 | 5.2° | 0.0° |
| C7 | S12 | C18 | F19 | 175.4° | 60.0° |
| C7 | S12 | C18 | F20 | 60.6° | 180.0° |
| C7 | S12 | C18 | F21 | 56.4° | 60.0° |
| S12 | C7 | C3 | H22 | 2.8° | 0.1° |
| F13 | C8 | F14 | F15 | 111.1° | 120.0° |
| N10 | C17 | C11 | H26 | 180.0° | 180.0° |
| N10 | C17 | C11 | H24 | 178.6° | 180.0° |
| C17 | C11 | C6 | H23 | 179.7° | 180.0° |
| S12 | C18 | F19 | F20 | 126.5° | 120.0° |
| S12 | C18 | F19 | F21 | 118.8° | 120.1° |
| S12 | C18 | F20 | F21 | 119.2° | 120.0° |
| F19 | C18 | F20 | F21 | 117.5° | 120.0° |
| H24 | C11 | C17 | H26 | 1.4° | 0.0° |
| H24 | C11 | C6 | H23 | 0.3° | 0.2° |
