SWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.35Å | 1.35Å | |
| C1 | C | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | doub | 1.34Å | 1.37Å | Aromatic |
| C8 | N | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C13 | sing | 1.46Å | 1.43Å | Aromatic |
| N | C9 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C10 | doub | 1.31Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.48Å | |
| C14 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C21 | C17 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C16 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| N3 | C17 | sing | 1.46Å | 1.48Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C19 | sing | 1.47Å | 1.48Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| N4 | H20 | sing | 1.01Å | 1.00Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | C1 | 118.3° | 120.0° |
| F | C | C5 | 118.1° | 120.0° |
| C | C1 | C2 | 118.3° | 119.9° |
| C1 | C | C5 | 123.6° | 120.0° |
| C | C1 | H1 | 120.8° | 120.1° |
| C1 | C2 | C3 | 120.1° | 120.1° |
| C2 | C1 | H1 | 120.9° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C | C5 | C4 | 117.0° | 119.9° |
| C | C5 | C6 | 123.4° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C5 | C4 | C3 | 120.7° | 120.0° |
| C5 | C4 | H15 | 119.6° | 120.0° |
| C5 | C6 | C7 | 115.9° | 109.5° |
| C5 | C6 | H16 | 107.8° | 109.5° |
| C5 | C6 | H17 | 107.9° | 109.4° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | H15 | 119.7° | 120.0° |
| C6 | C7 | C8 | 129.3° | 126.5° |
| C6 | C7 | C13 | 124.6° | 126.6° |
| C7 | C6 | H16 | 107.8° | 109.5° |
| C7 | C6 | H17 | 107.8° | 109.5° |
| C7 | C8 | N | 110.1° | 109.9° |
| C8 | C7 | C13 | 106.1° | 106.9° |
| C7 | C8 | H4 | 125.0° | 125.1° |
| C8 | N | C9 | 108.4° | 110.0° |
| N | C8 | H4 | 124.9° | 125.1° |
| C8 | N | H18 | 125.8° | 124.9° |
| C7 | C13 | C9 | 107.2° | 106.2° |
| C7 | C13 | C12 | 134.9° | 134.2° |
| N | C9 | C13 | 108.2° | 107.0° |
| N | C9 | N1 | 125.7° | 133.0° |
| C9 | N | H18 | 125.8° | 125.0° |
| C9 | C13 | C12 | 117.8° | 119.6° |
| C13 | C9 | N1 | 126.0° | 120.0° |
| C13 | C12 | C11 | 118.4° | 117.9° |
| C13 | C12 | H6 | 120.8° | 121.1° |
| C9 | N1 | C10 | 114.5° | 121.8° |
| C12 | C11 | C10 | 118.4° | 119.1° |
| C12 | C11 | C14 | 119.6° | 120.4° |
| C11 | C12 | H6 | 120.8° | 121.0° |
| C14 | C15 | N2 | 111.9° | 108.1° |
| C15 | C14 | C11 | 128.9° | 126.2° |
| C15 | C14 | C16 | 104.6° | 107.6° |
| C14 | C15 | H7 | 124.0° | 125.9° |
| C15 | N2 | N3 | 104.2° | 108.5° |
| N2 | C15 | H7 | 124.0° | 126.0° |
| N1 | C10 | C11 | 124.9° | 121.5° |
| N1 | C10 | H5 | 117.6° | 119.3° |
| C10 | C11 | C14 | 122.0° | 120.5° |
| C11 | C10 | H5 | 117.5° | 119.3° |
| C11 | C14 | C16 | 126.5° | 126.2° |
| C14 | C16 | N3 | 106.8° | 107.6° |
| C14 | C16 | H8 | 126.6° | 126.2° |
| N2 | N3 | C16 | 112.5° | 108.2° |
| N2 | N3 | C17 | 122.7° | 125.9° |
| C17 | C21 | C20 | 110.7° | 109.3° |
| C21 | C17 | N3 | 115.5° | 109.5° |
| C21 | C17 | C18 | 112.2° | 109.2° |
| C17 | C21 | H13 | 109.1° | 109.5° |
| C17 | C21 | H14 | 109.1° | 109.6° |
| C21 | C17 | H19 | 105.8° | 109.6° |
| C21 | C20 | N4 | 110.6° | 109.5° |
| C21 | C20 | H11 | 109.2° | 109.5° |
| C21 | C20 | H12 | 109.2° | 109.5° |
| C20 | C21 | H13 | 109.2° | 109.5° |
| C20 | C21 | H14 | 109.2° | 109.5° |
| C16 | N3 | C17 | 124.9° | 125.9° |
| N3 | C16 | H8 | 126.6° | 126.1° |
| N3 | C17 | C18 | 110.6° | 109.5° |
| N3 | C17 | H19 | 106.3° | 109.5° |
| C17 | C18 | C19 | 110.7° | 109.3° |
| C18 | C17 | H19 | 105.7° | 109.5° |
| C17 | C18 | H22 | 109.2° | 109.5° |
| C17 | C18 | H23 | 109.1° | 109.5° |
| C20 | N4 | C19 | 111.0° | 111.2° |
| N4 | C20 | H11 | 109.2° | 109.5° |
| N4 | C20 | H12 | 109.2° | 109.5° |
| C20 | N4 | H20 | 109.1° | 111.0° |
| N4 | C19 | C18 | 110.3° | 109.5° |
| N4 | C19 | H9 | 109.3° | 109.5° |
| N4 | C19 | H10 | 109.2° | 109.4° |
| C19 | N4 | H20 | 109.1° | 110.9° |
| C18 | C19 | H9 | 109.2° | 109.5° |
| C18 | C19 | H10 | 109.3° | 109.4° |
| C19 | C18 | H22 | 109.2° | 109.5° |
| C19 | C18 | H23 | 109.2° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.4° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H16 | C6 | H17 | 109.5° | 109.4° |
| H22 | C18 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C1 | C5 | 179.8° | 180.0° |
| F | C | C1 | C2 | 179.9° | 180.0° |
| F | C | C5 | C4 | 179.9° | 180.0° |
| F | C | C5 | C6 | 0.0° | 0.0° |
| F | C | C1 | H1 | 0.1° | 0.3° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C | C5 | C4 | 0.1° | 0.0° |
| C1 | C | C5 | C6 | 179.8° | 180.0° |
| C | C1 | C2 | H2 | 179.9° | 180.0° |
| C2 | C1 | C | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C | C5 | C4 | C6 | 179.9° | 180.0° |
| C | C5 | C4 | C3 | 0.1° | 0.0° |
| C | C5 | C6 | C7 | 100.1° | 85.0° |
| C5 | C | C1 | H1 | 180.0° | 179.7° |
| C | C5 | C4 | H15 | 179.9° | 180.0° |
| C | C5 | C6 | H16 | 139.0° | 35.0° |
| C | C5 | C6 | H17 | 20.8° | 155.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C2 | C3 | C4 | H15 | 180.0° | 180.0° |
| C5 | C4 | C3 | H15 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 79.9° | 95.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H16 | 41.0° | 144.9° |
| C4 | C5 | C6 | H17 | 159.1° | 25.0° |
| C6 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | C6 | C7 | H16 | 120.9° | 120.0° |
| C5 | C6 | C7 | H17 | 121.0° | 120.0° |
| C5 | C6 | C7 | C8 | 12.0° | 94.7° |
| C5 | C6 | C7 | C13 | 167.9° | 85.0° |
| C6 | C5 | C4 | H15 | 0.1° | 0.0° |
| C5 | C6 | H16 | H17 | 117.1° | 119.9° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C6 | C7 | C8 | C13 | 179.9° | 179.7° |
| C6 | C7 | C8 | N | 179.9° | 179.7° |
| C6 | C7 | C13 | C9 | 179.9° | 179.7° |
| C6 | C7 | C13 | C12 | 0.3° | 0.2° |
| C6 | C7 | C8 | H4 | 0.1° | 0.4° |
| C7 | C6 | H16 | H17 | 117.1° | 120.0° |
| C7 | C8 | N | H4 | 180.0° | 179.9° |
| C7 | C8 | N | C9 | 0.3° | 0.0° |
| C8 | C7 | C13 | C9 | 0.0° | 0.0° |
| C8 | C7 | C13 | C12 | 179.6° | 179.9° |
| C8 | C7 | C6 | H16 | 108.9° | 25.4° |
| C8 | C7 | C6 | H17 | 133.0° | 145.3° |
| C7 | C8 | N | H18 | 179.7° | 179.9° |
| N | C8 | C7 | C13 | 0.1° | 0.0° |
| C8 | N | C9 | H18 | 180.0° | 179.9° |
| C8 | N | C9 | C13 | 0.3° | 0.0° |
| C8 | N | C9 | N1 | 179.9° | 180.0° |
| C7 | C13 | C9 | N | 0.2° | 0.0° |
| C7 | C13 | C9 | C12 | 179.7° | 179.9° |
| C7 | C13 | C9 | N1 | 180.0° | 180.0° |
| C7 | C13 | C12 | C11 | 179.7° | 180.0° |
| C13 | C7 | C8 | H4 | 179.8° | 179.9° |
| C7 | C13 | C12 | H6 | 0.2° | 0.1° |
| C13 | C7 | C6 | H16 | 71.2° | 155.0° |
| C13 | C7 | C6 | H17 | 47.0° | 35.0° |
| N | C9 | C13 | N1 | 179.8° | 180.0° |
| N | C9 | C13 | C12 | 179.9° | 180.0° |
| N | C9 | N1 | C10 | 179.8° | 180.0° |
| C9 | N | C8 | H4 | 179.7° | 180.0° |
| C9 | C13 | C12 | C11 | 0.2° | 0.1° |
| C13 | C9 | N1 | C10 | 0.1° | 0.1° |
| C9 | C13 | C12 | H6 | 179.8° | 180.0° |
| C13 | C9 | N | H18 | 179.7° | 179.9° |
| C12 | C13 | C9 | N1 | 0.3° | 0.1° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C13 | C12 | C11 | C14 | 179.0° | 180.0° |
| C9 | N1 | C10 | C11 | 0.4° | 0.1° |
| C9 | N1 | C10 | H5 | 179.7° | 180.0° |
| N1 | C9 | N | H18 | 0.1° | 0.0° |
| C12 | C11 | C14 | C15 | 18.9° | 0.3° |
| C12 | C11 | C10 | N1 | 0.5° | 0.1° |
| C12 | C11 | C10 | C14 | 178.8° | 180.0° |
| C12 | C11 | C14 | C16 | 160.1° | 180.0° |
| C12 | C11 | C10 | H5 | 179.5° | 180.0° |
| C14 | C15 | N2 | H7 | 180.0° | 180.0° |
| C15 | C14 | C11 | C10 | 162.3° | 179.7° |
| C15 | C14 | C11 | C16 | 178.9° | 179.6° |
| C14 | C15 | N2 | N3 | 0.3° | 0.1° |
| C15 | C14 | C16 | N3 | 0.4° | 0.3° |
| C15 | C14 | C16 | H8 | 179.6° | 179.7° |
| N2 | C15 | C14 | C11 | 179.6° | 180.0° |
| N2 | C15 | C14 | C16 | 0.5° | 0.3° |
| C15 | N2 | N3 | C16 | 0.1° | 0.0° |
| C15 | N2 | N3 | C17 | 179.9° | 179.8° |
| N1 | C10 | C11 | H5 | 180.0° | 180.0° |
| N1 | C10 | C11 | C14 | 179.3° | 180.0° |
| C10 | C11 | C14 | C16 | 18.8° | 0.0° |
| C10 | C11 | C12 | H6 | 179.9° | 180.0° |
| C11 | C14 | C16 | N3 | 179.5° | 180.0° |
| C14 | C11 | C10 | H5 | 0.7° | 0.0° |
| C14 | C11 | C12 | H6 | 1.0° | 0.0° |
| C11 | C14 | C15 | H7 | 0.4° | 0.1° |
| C11 | C14 | C16 | H8 | 0.5° | 0.0° |
| C14 | C16 | N3 | N2 | 0.2° | 0.2° |
| C14 | C16 | N3 | H8 | 180.0° | 180.0° |
| C14 | C16 | N3 | C17 | 179.8° | 180.0° |
| C16 | C14 | C15 | H7 | 179.5° | 179.8° |
| N2 | N3 | C17 | C21 | 68.9° | 95.3° |
| N2 | N3 | C16 | C17 | 180.0° | 179.8° |
| N2 | N3 | C17 | C18 | 59.9° | 145.0° |
| N3 | N2 | C15 | H7 | 179.6° | 179.9° |
| N2 | N3 | C16 | H8 | 179.8° | 179.8° |
| N2 | N3 | C17 | H19 | 174.2° | 24.9° |
| C17 | C21 | C20 | H13 | 120.2° | 119.9° |
| C17 | C21 | C20 | H14 | 120.2° | 120.0° |
| C21 | C17 | N3 | C16 | 111.1° | 85.0° |
| C21 | C17 | N3 | C18 | 128.8° | 119.7° |
| C21 | C17 | N3 | H19 | 116.9° | 120.2° |
| C21 | C17 | C18 | H19 | 114.8° | 120.0° |
| C17 | C21 | C20 | N4 | 55.5° | 59.2° |
| C21 | C17 | C18 | C19 | 51.4° | 57.7° |
| C17 | C21 | C20 | H11 | 175.7° | 179.2° |
| C17 | C21 | C20 | H12 | 64.7° | 60.8° |
| C17 | C21 | H13 | H14 | 119.4° | 120.1° |
| C21 | C17 | C18 | H22 | 171.6° | 62.2° |
| C21 | C17 | C18 | H23 | 68.7° | 177.6° |
| C20 | C21 | C17 | N3 | 179.2° | 177.6° |
| C20 | C21 | C17 | C18 | 51.2° | 57.7° |
| C21 | C20 | N4 | H11 | 120.2° | 120.0° |
| C21 | C20 | N4 | H12 | 120.2° | 120.0° |
| C21 | C20 | N4 | C19 | 61.2° | 61.8° |
| C21 | C20 | H11 | H12 | 119.5° | 120.0° |
| C20 | C21 | H13 | H14 | 119.5° | 120.1° |
| C20 | C21 | C17 | H19 | 63.5° | 62.3° |
| C21 | C20 | N4 | H20 | 59.0° | 62.3° |
| C16 | N3 | C17 | C18 | 120.1° | 34.7° |
| C16 | N3 | C17 | H19 | 5.8° | 154.8° |
| N3 | C17 | C18 | H19 | 114.7° | 120.1° |
| N3 | C17 | C18 | C19 | 178.0° | 177.6° |
| C17 | N3 | C16 | H8 | 0.1° | 0.1° |
| N3 | C17 | C21 | H13 | 59.0° | 62.5° |
| N3 | C17 | C21 | H14 | 60.6° | 57.6° |
| N3 | C17 | C18 | H22 | 57.9° | 57.7° |
| N3 | C17 | C18 | H23 | 61.8° | 62.5° |
| C17 | C18 | C19 | N4 | 55.7° | 59.1° |
| C17 | C18 | C19 | H22 | 120.2° | 119.9° |
| C17 | C18 | C19 | H23 | 120.2° | 120.0° |
| C17 | C18 | C19 | H9 | 175.9° | 179.2° |
| C17 | C18 | C19 | H10 | 64.4° | 60.8° |
| C18 | C17 | C21 | H13 | 69.0° | 177.6° |
| C18 | C17 | C21 | H14 | 171.4° | 62.3° |
| C17 | C18 | H22 | H23 | 119.4° | 120.1° |
| C20 | N4 | C19 | H20 | 120.2° | 124.1° |
| C20 | N4 | C19 | C18 | 61.3° | 61.7° |
| C20 | N4 | C19 | H9 | 178.6° | 178.2° |
| C20 | N4 | C19 | H10 | 58.8° | 58.2° |
| N4 | C20 | H11 | H12 | 119.5° | 120.0° |
| N4 | C20 | C21 | H13 | 64.6° | 179.1° |
| N4 | C20 | C21 | H14 | 175.7° | 60.8° |
| N4 | C19 | C18 | H9 | 120.2° | 120.0° |
| N4 | C19 | C18 | H10 | 120.1° | 120.0° |
| N4 | C19 | H9 | H10 | 119.6° | 120.0° |
| C19 | N4 | C20 | H11 | 178.6° | 178.2° |
| C19 | N4 | C20 | H12 | 59.0° | 58.3° |
| N4 | C19 | C18 | H22 | 175.9° | 60.8° |
| N4 | C19 | C18 | H23 | 64.4° | 179.1° |
| C18 | C19 | H9 | H10 | 119.6° | 120.0° |
| C19 | C18 | C17 | H19 | 63.3° | 62.3° |
| C18 | C19 | N4 | H20 | 58.9° | 62.4° |
| C19 | C18 | H22 | H23 | 119.5° | 120.1° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H3 | C3 | C4 | H15 | 0.0° | 0.0° |
| H4 | C8 | N | H18 | 0.3° | 0.0° |
| H9 | C19 | N4 | H20 | 61.2° | 57.6° |
| H9 | C19 | C18 | H22 | 64.0° | 59.3° |
| H9 | C19 | C18 | H23 | 55.7° | 60.8° |
| H10 | C19 | N4 | H20 | 179.0° | 177.6° |
| H10 | C19 | C18 | H22 | 55.8° | 179.3° |
| H10 | C19 | C18 | H23 | 175.5° | 59.2° |
| H11 | C20 | C21 | H13 | 55.5° | 60.9° |
| H11 | C20 | C21 | H14 | 64.1° | 59.2° |
| H11 | C20 | N4 | H20 | 61.1° | 57.7° |
| H12 | C20 | C21 | H13 | 175.2° | 59.1° |
| H12 | C20 | C21 | H14 | 55.5° | 179.2° |
| H12 | C20 | N4 | H20 | 179.2° | 177.7° |
| H13 | C21 | C17 | H19 | 176.3° | 57.6° |
| H14 | C21 | C17 | H19 | 56.7° | 177.7° |
| H19 | C17 | C18 | H22 | 56.8° | 177.8° |
| H19 | C17 | C18 | H23 | 176.5° | 57.7° |
