S2W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.36Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | N10 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.41Å | Aromatic |
| N10 | C9 | sing | 1.31Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C7 | doub | 1.42Å | 1.44Å | Aromatic |
| F22 | C19 | sing | 1.40Å | 1.32Å | |
| C9 | C24 | sing | 1.51Å | 1.50Å | |
| C9 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| F20 | C19 | sing | 1.40Å | 1.32Å | |
| C7 | N8 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | N11 | sing | 1.38Å | 1.37Å | |
| C19 | C15 | sing | 1.51Å | 1.50Å | |
| C19 | F21 | sing | 1.40Å | 1.33Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| N25 | C18 | sing | 1.40Å | 1.37Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N11 | C12 | sing | 1.47Å | 1.46Å | |
| C16 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C23 | sing | 1.53Å | 1.53Å | |
| C4 | H27 | sing | 1.08Å | 1.08Å | |
| C5 | H28 | sing | 1.08Å | 1.08Å | |
| C6 | H29 | sing | 1.08Å | 1.08Å | |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.08Å | 1.08Å | |
| C12 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H32 | sing | 1.08Å | 1.08Å | |
| C16 | H33 | sing | 1.08Å | 1.08Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| N11 | H30 | sing | 0.97Å | 1.00Å | |
| N25 | H41 | sing | 0.97Å | 1.00Å | |
| N25 | H42 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C6 | C5 | 120.7° | 121.0° |
| C6 | C1 | C2 | 120.4° | 119.6° |
| C1 | C6 | H29 | 119.6° | 119.5° |
| C6 | C1 | H26 | 119.8° | 120.2° |
| C6 | C5 | C4 | 120.5° | 120.9° |
| C6 | C5 | H28 | 119.8° | 119.5° |
| C5 | C6 | H29 | 119.6° | 119.5° |
| C1 | C2 | N10 | 118.6° | 122.0° |
| C1 | C2 | C3 | 119.0° | 119.3° |
| C2 | C1 | H26 | 119.8° | 120.2° |
| C5 | C4 | C3 | 121.0° | 119.6° |
| C5 | C4 | H27 | 119.5° | 120.2° |
| C4 | C5 | H28 | 119.7° | 119.6° |
| N10 | C2 | C3 | 122.3° | 118.7° |
| C2 | N10 | C9 | 116.0° | 120.4° |
| C2 | C3 | C4 | 118.3° | 119.7° |
| C2 | C3 | C7 | 115.6° | 118.2° |
| N10 | C9 | C24 | 116.9° | 118.5° |
| N10 | C9 | N8 | 126.3° | 123.0° |
| C4 | C3 | C7 | 126.1° | 122.2° |
| C3 | C4 | H27 | 119.5° | 120.2° |
| C3 | C7 | N8 | 121.1° | 118.2° |
| C3 | C7 | N11 | 120.3° | 120.9° |
| F22 | C19 | F20 | 105.3° | 109.5° |
| F22 | C19 | C15 | 113.3° | 109.5° |
| F22 | C19 | F21 | 105.8° | 109.5° |
| C24 | C9 | N8 | 116.8° | 118.5° |
| C9 | C24 | H38 | 109.5° | 109.5° |
| C9 | C24 | H39 | 109.5° | 109.5° |
| C9 | C24 | H40 | 109.5° | 109.4° |
| C9 | N8 | C7 | 118.7° | 121.5° |
| F20 | C19 | C15 | 112.8° | 109.4° |
| F20 | C19 | F21 | 105.9° | 109.5° |
| N8 | C7 | N11 | 118.6° | 120.9° |
| C7 | N11 | C12 | 125.0° | 120.0° |
| C7 | N11 | H30 | 105.4° | 120.0° |
| C15 | C19 | F21 | 113.0° | 109.4° |
| C19 | C15 | C14 | 120.4° | 119.9° |
| C19 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | C18 | 120.9° | 119.9° |
| C14 | C15 | C16 | 119.4° | 120.1° |
| C15 | C14 | H32 | 119.5° | 120.0° |
| C14 | C18 | N25 | 120.6° | 120.1° |
| C14 | C18 | C17 | 118.6° | 119.9° |
| C18 | C14 | H32 | 119.6° | 120.1° |
| N25 | C18 | C17 | 120.8° | 120.0° |
| C18 | N25 | H41 | 109.5° | 120.0° |
| C18 | N25 | H42 | 109.4° | 120.0° |
| C15 | C16 | C13 | 121.0° | 120.2° |
| C15 | C16 | H33 | 119.5° | 119.9° |
| C18 | C17 | C13 | 121.4° | 119.9° |
| C18 | C17 | H34 | 119.3° | 120.0° |
| N11 | C12 | C13 | 108.8° | 109.5° |
| N11 | C12 | C23 | 108.5° | 109.5° |
| N11 | C12 | H31 | 109.6° | 109.4° |
| C12 | N11 | H30 | 105.5° | 120.0° |
| C16 | C13 | C17 | 118.7° | 120.1° |
| C16 | C13 | C12 | 121.1° | 120.0° |
| C13 | C16 | H33 | 119.5° | 119.9° |
| C17 | C13 | C12 | 120.1° | 119.9° |
| C13 | C17 | H34 | 119.3° | 120.1° |
| C13 | C12 | C23 | 112.5° | 109.5° |
| C13 | C12 | H31 | 108.8° | 109.5° |
| C23 | C12 | H31 | 108.6° | 109.5° |
| C12 | C23 | H37 | 109.5° | 109.5° |
| C12 | C23 | H35 | 109.5° | 109.4° |
| C12 | C23 | H36 | 109.5° | 109.5° |
| H38 | C24 | H39 | 109.5° | 109.5° |
| H38 | C24 | H40 | 109.5° | 109.5° |
| H39 | C24 | H40 | 109.4° | 109.4° |
| H37 | C23 | H35 | 109.5° | 109.5° |
| H37 | C23 | H36 | 109.4° | 109.5° |
| H35 | C23 | H36 | 109.5° | 109.5° |
| H41 | N25 | H42 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C6 | C5 | H29 | 180.0° | 180.0° |
| C6 | C1 | C2 | H26 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C2 | N10 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.0° |
| C1 | C6 | C5 | H28 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.0° |
| C6 | C5 | C4 | H28 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C6 | C5 | C4 | H27 | 179.6° | 179.7° |
| C5 | C6 | C1 | H26 | 179.7° | 180.0° |
| C1 | C2 | N10 | C3 | 179.0° | 180.0° |
| C1 | C2 | N10 | C9 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | C7 | 179.8° | 179.8° |
| C2 | C1 | C6 | H29 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | H27 | 180.0° | 179.7° |
| C5 | C4 | C3 | C7 | 179.0° | 179.8° |
| C4 | C5 | C6 | H29 | 179.6° | 180.0° |
| N10 | C2 | C3 | C4 | 179.9° | 180.0° |
| N10 | C2 | C3 | C7 | 1.2° | 0.2° |
| C2 | N10 | C9 | C24 | 179.2° | 180.0° |
| C2 | N10 | C9 | N8 | 0.1° | 0.3° |
| N10 | C2 | C1 | H26 | 0.0° | 0.0° |
| C3 | C2 | N10 | C9 | 0.4° | 0.0° |
| C2 | C3 | C4 | C7 | 178.7° | 179.8° |
| C2 | C3 | C7 | N8 | 1.6° | 0.2° |
| C2 | C3 | C7 | N11 | 179.7° | 179.7° |
| C2 | C3 | C4 | H27 | 179.7° | 179.7° |
| C3 | C2 | C1 | H26 | 179.0° | 180.0° |
| N10 | C9 | C24 | N8 | 179.2° | 179.7° |
| N10 | C9 | N8 | C7 | 0.2° | 0.3° |
| N10 | C9 | C24 | H38 | 0.0° | 90.3° |
| N10 | C9 | C24 | H39 | 120.0° | 29.7° |
| N10 | C9 | C24 | H40 | 120.0° | 149.7° |
| C4 | C3 | C7 | N8 | 179.7° | 180.0° |
| C4 | C3 | C7 | N11 | 1.0° | 0.1° |
| C3 | C4 | C5 | H28 | 179.7° | 180.0° |
| C3 | C7 | N8 | C9 | 1.2° | 0.1° |
| C3 | C7 | N8 | N11 | 178.7° | 179.9° |
| C3 | C7 | N11 | C12 | 178.5° | 180.0° |
| C7 | C3 | C4 | H27 | 1.0° | 0.1° |
| C3 | C7 | N11 | H30 | 59.4° | 0.1° |
| F22 | C19 | F20 | C15 | 124.1° | 120.0° |
| F22 | C19 | F20 | F21 | 111.8° | 120.1° |
| F22 | C19 | C15 | F21 | 120.3° | 120.0° |
| F22 | C19 | C15 | C14 | 34.1° | 30.0° |
| F22 | C19 | C15 | C16 | 147.7° | 150.0° |
| C24 | C9 | N8 | C7 | 178.8° | 179.9° |
| C9 | C24 | H38 | H39 | 120.0° | 120.0° |
| C9 | C24 | H38 | H40 | 120.0° | 120.0° |
| C9 | C24 | H39 | H40 | 120.0° | 119.9° |
| C9 | N8 | C7 | N11 | 179.9° | 180.0° |
| N8 | C9 | C24 | H38 | 179.1° | 90.0° |
| N8 | C9 | C24 | H39 | 60.8° | 150.0° |
| N8 | C9 | C24 | H40 | 59.1° | 30.0° |
| F20 | C19 | C15 | F21 | 120.1° | 120.0° |
| F20 | C19 | C15 | C14 | 153.7° | 150.0° |
| F20 | C19 | C15 | C16 | 28.1° | 30.0° |
| N8 | C7 | N11 | C12 | 2.8° | 0.1° |
| N8 | C7 | N11 | H30 | 119.3° | 180.0° |
| C7 | N11 | C12 | H30 | 122.1° | 179.9° |
| C7 | N11 | C12 | C13 | 108.7° | 155.0° |
| C7 | N11 | C12 | C23 | 128.6° | 84.9° |
| C7 | N11 | C12 | H31 | 10.1° | 35.1° |
| C19 | C15 | C14 | C16 | 178.3° | 180.0° |
| C19 | C15 | C14 | C18 | 178.8° | 179.7° |
| C19 | C15 | C16 | C13 | 177.7° | 180.0° |
| C19 | C15 | C14 | H32 | 1.2° | 0.0° |
| C19 | C15 | C16 | H33 | 2.3° | 0.1° |
| F21 | C19 | C15 | C14 | 86.2° | 90.0° |
| F21 | C19 | C15 | C16 | 92.1° | 90.0° |
| C15 | C14 | C18 | H32 | 180.0° | 179.7° |
| C15 | C14 | C18 | N25 | 179.1° | 180.0° |
| C15 | C14 | C18 | C17 | 0.4° | 0.3° |
| C14 | C15 | C16 | C13 | 0.6° | 0.0° |
| C14 | C15 | C16 | H33 | 179.4° | 179.9° |
| C14 | C18 | N25 | C17 | 178.6° | 179.7° |
| C18 | C14 | C15 | C16 | 0.5° | 0.3° |
| C14 | C18 | C17 | C13 | 2.6° | 0.0° |
| C14 | C18 | C17 | H34 | 177.4° | 180.0° |
| C14 | C18 | N25 | H41 | 180.0° | 0.0° |
| C14 | C18 | N25 | H42 | 60.0° | 180.0° |
| N25 | C18 | C17 | C13 | 178.8° | 179.7° |
| N25 | C18 | C17 | H34 | 1.2° | 0.3° |
| N25 | C18 | C14 | H32 | 1.0° | 0.2° |
| C18 | N25 | H41 | H42 | 120.0° | 179.9° |
| C15 | C16 | C13 | H33 | 180.0° | 179.9° |
| C15 | C16 | C13 | C17 | 2.7° | 0.3° |
| C15 | C16 | C13 | C12 | 179.1° | 180.0° |
| C16 | C15 | C14 | H32 | 179.5° | 180.0° |
| C18 | C17 | C13 | C16 | 3.7° | 0.3° |
| C18 | C17 | C13 | H34 | 180.0° | 180.0° |
| C18 | C17 | C13 | C12 | 179.9° | 180.0° |
| C17 | C18 | C14 | H32 | 179.6° | 180.0° |
| C17 | C18 | N25 | H41 | 1.4° | 179.7° |
| C17 | C18 | N25 | H42 | 121.4° | 0.2° |
| N11 | C12 | C13 | C16 | 113.1° | 139.7° |
| N11 | C12 | C13 | C17 | 63.2° | 40.0° |
| N11 | C12 | C13 | C23 | 120.3° | 120.0° |
| N11 | C12 | C13 | H31 | 119.3° | 119.9° |
| N11 | C12 | C23 | H31 | 119.1° | 120.0° |
| N11 | C12 | C23 | H37 | 180.0° | 60.0° |
| N11 | C12 | C23 | H35 | 60.0° | 180.0° |
| N11 | C12 | C23 | H36 | 60.0° | 60.0° |
| C16 | C13 | C17 | C12 | 176.4° | 179.7° |
| C16 | C13 | C12 | C23 | 126.6° | 100.3° |
| C16 | C13 | C17 | H34 | 176.3° | 179.7° |
| C16 | C13 | C12 | H31 | 6.2° | 19.8° |
| C17 | C13 | C12 | C23 | 57.0° | 80.0° |
| C17 | C13 | C12 | H31 | 177.5° | 159.9° |
| C17 | C13 | C16 | H33 | 177.3° | 179.8° |
| C13 | C12 | C23 | H31 | 120.5° | 120.0° |
| C12 | C13 | C17 | H34 | 0.1° | 0.0° |
| C12 | C13 | C16 | H33 | 0.9° | 0.1° |
| C13 | C12 | C23 | H37 | 59.6° | 179.9° |
| C13 | C12 | C23 | H35 | 60.4° | 60.0° |
| C13 | C12 | C23 | H36 | 179.6° | 60.0° |
| C13 | C12 | N11 | H30 | 13.4° | 25.1° |
| C12 | C23 | H37 | H35 | 120.0° | 120.0° |
| C12 | C23 | H37 | H36 | 120.0° | 120.0° |
| C12 | C23 | H35 | H36 | 120.0° | 119.9° |
| C23 | C12 | N11 | H30 | 109.3° | 95.0° |
| H27 | C4 | C5 | H28 | 0.4° | 0.3° |
| H28 | C5 | C6 | H29 | 0.3° | 0.0° |
| H29 | C6 | C1 | H26 | 0.3° | 0.0° |
| H38 | C24 | H39 | H40 | 120.0° | 120.0° |
| H31 | C12 | C23 | H37 | 60.9° | 59.9° |
| H31 | C12 | C23 | H35 | 179.1° | 60.1° |
| H31 | C12 | C23 | H36 | 59.1° | 180.0° |
| H31 | C12 | N11 | H30 | 132.2° | 145.0° |
| H37 | C23 | H35 | H36 | 120.0° | 120.1° |
