DLI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | F10 | sing | 1.34Å | 1.36Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | F13 | sing | 1.34Å | 1.34Å | |
| C6 | C1 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.54Å | 1.49Å | |
| C7 | C3 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.54Å | 1.54Å | |
| C7 | H7 | sing | 1.10Å | 1.10Å | |
| C8 | N11 | sing | 1.46Å | 1.46Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C10 | S1 | sing | 1.78Å | 1.79Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C17 | N16 | doub | 1.35Å | 1.36Å | Aromatic |
| C17 | N18 | sing | 1.35Å | 1.35Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C19 | sing | 1.44Å | 1.52Å | Aromatic |
| C21 | C27 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C23 | sing | 1.40Å | 1.43Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.09Å | 1.08Å | |
| C26 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | S1 | sing | 1.75Å | 1.78Å | |
| C26 | C25 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | F15 | sing | 1.34Å | 1.35Å | |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C9 | C12 | sing | 1.53Å | 1.52Å | |
| C9 | N22 | sing | 1.45Å | 1.47Å | |
| C9 | H9 | sing | 1.10Å | 1.10Å | |
| N11 | C14 | sing | 1.38Å | 1.38Å | |
| N11 | C12 | sing | 1.46Å | 1.49Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C14 | N16 | sing | 1.38Å | 1.37Å | Aromatic |
| N18 | C19 | doub | 1.35Å | 1.41Å | Aromatic |
| N22 | H221 | sing | 1.00Å | 1.00Å | |
| N22 | H222 | sing | 1.00Å | 1.00Å | |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.08Å | |
| S1 | O2 | doub | 1.46Å | 1.44Å | |
| S1 | O1 | doub | 1.46Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F10 | C4 | C5 | 122.8° | 119.6° |
| F10 | C4 | C3 | 116.4° | 120.4° |
| C5 | C4 | C3 | 120.8° | 120.0° |
| C4 | C5 | C6 | 118.4° | 120.0° |
| C4 | C5 | H5 | 120.8° | 120.0° |
| C4 | C3 | C7 | 118.3° | 120.2° |
| C4 | C3 | C2 | 120.4° | 119.9° |
| C6 | C5 | H5 | 120.8° | 120.0° |
| C5 | C6 | F13 | 117.7° | 120.0° |
| C5 | C6 | C1 | 120.5° | 120.0° |
| F13 | C6 | C1 | 121.8° | 120.0° |
| C6 | C1 | C2 | 120.5° | 120.0° |
| C6 | C1 | F15 | 126.5° | 120.0° |
| C8 | C7 | C3 | 122.7° | 113.8° |
| C8 | C7 | C9 | 109.5° | 102.2° |
| C8 | C7 | H7 | 99.4° | 108.5° |
| C7 | C8 | N11 | 98.6° | 103.8° |
| C7 | C8 | H81 | 113.3° | 110.9° |
| C7 | C8 | H82 | 115.5° | 111.8° |
| C3 | C7 | C9 | 108.9° | 115.5° |
| C3 | C7 | H7 | 100.1° | 107.0° |
| C7 | C3 | C2 | 121.3° | 120.0° |
| C9 | C7 | H7 | 116.1° | 109.6° |
| C7 | C9 | C12 | 101.5° | 102.6° |
| C7 | C9 | N22 | 109.2° | 113.1° |
| C7 | C9 | H9 | 117.6° | 110.2° |
| N11 | C8 | H81 | 113.3° | 111.9° |
| N11 | C8 | H82 | 115.5° | 109.7° |
| C8 | N11 | C14 | 121.5° | 124.0° |
| C8 | N11 | C12 | 115.0° | 111.9° |
| H81 | C8 | H82 | 101.4° | 108.7° |
| S1 | C10 | H101 | 109.5° | 108.4° |
| S1 | C10 | H102 | 109.5° | 108.4° |
| S1 | C10 | H103 | 109.5° | 108.4° |
| C10 | S1 | C26 | 109.9° | 104.4° |
| C10 | S1 | O2 | 108.1° | 107.9° |
| C10 | S1 | O1 | 107.7° | 106.9° |
| H101 | C10 | H102 | 109.5° | 110.5° |
| H101 | C10 | H103 | 109.5° | 110.5° |
| H102 | C10 | H103 | 109.5° | 110.6° |
| N16 | C17 | N18 | 124.2° | 126.9° |
| N16 | C17 | H17 | 117.9° | 116.5° |
| C17 | N16 | C14 | 116.9° | 117.1° |
| N18 | C17 | H17 | 117.9° | 116.6° |
| C17 | N18 | C19 | 120.2° | 115.0° |
| C14 | C20 | C19 | 119.6° | 117.8° |
| C14 | C20 | H20 | 120.2° | 120.0° |
| C20 | C14 | N11 | 119.5° | 119.6° |
| C20 | C14 | N16 | 121.8° | 119.5° |
| C19 | C20 | H20 | 120.2° | 122.2° |
| C20 | C19 | C21 | 122.3° | 121.1° |
| C20 | C19 | N18 | 117.1° | 123.7° |
| C19 | C21 | C27 | 120.8° | 120.2° |
| C19 | C21 | C23 | 122.2° | 120.1° |
| C21 | C19 | N18 | 120.6° | 115.1° |
| C27 | C21 | C23 | 117.0° | 119.7° |
| C21 | C27 | C26 | 121.2° | 120.1° |
| C21 | C27 | H27 | 119.4° | 120.1° |
| C21 | C23 | C24 | 122.2° | 120.1° |
| C21 | C23 | H23 | 118.9° | 120.7° |
| C23 | C24 | C25 | 119.6° | 120.0° |
| C23 | C24 | H24 | 120.2° | 120.0° |
| C24 | C23 | H23 | 118.9° | 119.2° |
| C25 | C24 | H24 | 120.2° | 120.0° |
| C24 | C25 | C26 | 119.3° | 120.0° |
| C24 | C25 | H25 | 120.3° | 119.4° |
| C27 | C26 | S1 | 122.1° | 120.0° |
| C27 | C26 | C25 | 120.7° | 120.0° |
| C26 | C27 | H27 | 119.4° | 119.8° |
| S1 | C26 | C25 | 117.2° | 120.0° |
| C26 | S1 | O2 | 106.4° | 107.9° |
| C26 | S1 | O1 | 106.8° | 109.0° |
| C26 | C25 | H25 | 120.4° | 120.6° |
| C2 | C1 | F15 | 113.0° | 120.0° |
| C1 | C2 | C3 | 119.4° | 120.1° |
| C1 | C2 | H2 | 120.3° | 119.5° |
| C3 | C2 | H2 | 120.3° | 120.4° |
| C12 | C9 | N22 | 117.0° | 112.0° |
| C12 | C9 | H9 | 109.9° | 109.7° |
| C9 | C12 | N11 | 104.1° | 103.7° |
| C9 | C12 | H121 | 111.3° | 111.0° |
| C9 | C12 | H122 | 112.4° | 112.0° |
| N22 | C9 | H9 | 102.3° | 109.1° |
| C9 | N22 | H221 | 109.5° | 118.4° |
| C9 | N22 | H222 | 109.5° | 118.3° |
| C14 | N11 | C12 | 123.6° | 124.1° |
| N11 | C14 | N16 | 118.6° | 120.9° |
| N11 | C12 | H121 | 111.3° | 111.9° |
| N11 | C12 | H122 | 112.4° | 109.4° |
| H121 | C12 | H122 | 105.5° | 108.8° |
| H221 | N22 | H222 | 109.5° | 121.8° |
| O2 | S1 | O1 | 117.9° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F10 | C4 | C5 | C3 | 179.9° | 179.9° |
| F10 | C4 | C5 | C6 | 179.6° | 179.9° |
| F10 | C4 | C5 | H5 | 0.4° | 0.1° |
| F10 | C4 | C3 | C7 | 0.2° | 0.1° |
| F10 | C4 | C3 | C2 | 179.3° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | F13 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C5 | C4 | C3 | C7 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | H5 | 179.5° | 179.9° |
| C4 | C3 | C7 | C8 | 136.3° | 119.8° |
| C4 | C3 | C7 | C2 | 179.4° | 180.0° |
| C4 | C3 | C7 | C9 | 94.0° | 122.4° |
| C4 | C3 | C7 | H7 | 28.2° | 0.1° |
| C4 | C3 | C2 | C1 | 1.0° | 0.0° |
| C4 | C3 | C2 | H2 | 179.0° | 179.9° |
| C5 | C6 | F13 | C1 | 179.6° | 180.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.1° |
| C5 | C6 | C1 | F15 | 179.8° | 180.0° |
| H5 | C5 | C6 | F13 | 0.1° | 0.0° |
| H5 | C5 | C6 | C1 | 179.7° | 180.0° |
| F13 | C6 | C1 | C2 | 179.9° | 179.9° |
| F13 | C6 | C1 | F15 | 0.2° | 0.0° |
| C6 | C1 | C2 | F15 | 179.7° | 179.9° |
| C6 | C1 | C2 | C3 | 0.8° | 0.1° |
| C6 | C1 | C2 | H2 | 179.2° | 180.0° |
| C8 | C7 | C3 | C9 | 129.7° | 117.8° |
| C8 | C7 | C3 | H7 | 108.1° | 119.8° |
| C8 | C7 | C9 | H7 | 111.5° | 115.0° |
| C7 | C8 | N11 | H81 | 120.0° | 119.6° |
| C7 | C8 | N11 | H82 | 123.6° | 119.7° |
| C7 | C8 | H81 | H82 | 124.4° | 123.3° |
| C8 | C7 | C3 | C2 | 43.1° | 60.2° |
| C8 | C7 | C9 | C12 | 33.4° | 39.7° |
| C8 | C7 | C9 | N22 | 157.5° | 160.5° |
| C8 | C7 | C9 | H9 | 86.6° | 77.1° |
| C7 | C8 | N11 | C14 | 158.5° | 167.4° |
| C7 | C8 | N11 | C12 | 20.4° | 11.5° |
| C3 | C7 | C9 | H7 | 111.9° | 120.9° |
| C3 | C7 | C8 | N11 | 162.0° | 156.8° |
| C3 | C7 | C8 | H81 | 78.0° | 82.9° |
| C3 | C7 | C8 | H82 | 38.3° | 38.6° |
| C7 | C3 | C2 | C1 | 179.6° | 179.9° |
| C7 | C3 | C2 | H2 | 0.4° | 0.0° |
| C3 | C7 | C9 | C12 | 170.0° | 163.8° |
| C3 | C7 | C9 | N22 | 65.9° | 75.4° |
| C3 | C7 | C9 | H9 | 50.0° | 47.0° |
| C9 | C7 | C8 | N11 | 32.5° | 31.6° |
| C9 | C7 | C8 | H81 | 152.5° | 151.9° |
| C9 | C7 | C8 | H82 | 91.1° | 86.6° |
| C9 | C7 | C3 | C2 | 86.6° | 57.6° |
| C7 | C9 | C12 | N22 | 118.7° | 121.6° |
| C7 | C9 | C12 | H9 | 125.3° | 117.1° |
| C7 | C9 | N22 | H9 | 125.4° | 123.0° |
| C7 | C9 | C12 | N11 | 18.7° | 32.9° |
| C7 | C9 | C12 | H121 | 101.3° | 153.2° |
| C7 | C9 | C12 | H122 | 140.6° | 84.9° |
| C7 | C9 | N22 | H221 | 26.8° | 46.9° |
| C7 | C9 | N22 | H222 | 146.8° | 119.6° |
| H7 | C7 | C8 | N11 | 89.6° | 84.2° |
| H7 | C7 | C8 | H81 | 30.4° | 36.1° |
| H7 | C7 | C8 | H82 | 146.8° | 157.6° |
| H7 | C7 | C3 | C2 | 151.2° | 180.0° |
| H7 | C7 | C9 | C12 | 78.1° | 75.3° |
| H7 | C7 | C9 | N22 | 46.0° | 45.5° |
| H7 | C7 | C9 | H9 | 162.0° | 167.9° |
| N11 | C8 | H81 | H82 | 124.4° | 121.3° |
| C8 | N11 | C14 | C20 | 178.9° | 0.1° |
| C8 | N11 | C12 | C9 | 0.8° | 13.5° |
| C8 | N11 | C14 | C12 | 178.7° | 178.8° |
| C8 | N11 | C12 | H121 | 120.8° | 133.3° |
| C8 | N11 | C12 | H122 | 121.2° | 106.1° |
| C8 | N11 | C14 | N16 | 0.0° | 180.0° |
| H81 | C8 | N11 | C14 | 38.5° | 47.8° |
| H81 | C8 | N11 | C12 | 140.4° | 131.1° |
| H82 | C8 | N11 | C14 | 77.9° | 72.9° |
| H82 | C8 | N11 | C12 | 103.3° | 108.1° |
| S1 | C10 | H101 | H102 | 120.0° | 118.7° |
| S1 | C10 | H101 | H103 | 120.0° | 118.7° |
| S1 | C10 | H102 | H103 | 120.0° | 118.7° |
| C10 | S1 | C26 | C27 | 4.2° | 90.0° |
| C10 | S1 | C26 | O2 | 116.7° | 114.6° |
| C10 | S1 | C26 | O1 | 116.5° | 113.9° |
| C10 | S1 | C26 | C25 | 176.3° | 90.0° |
| C10 | S1 | O2 | O1 | 122.3° | 122.5° |
| H101 | C10 | H102 | H103 | 120.0° | 122.6° |
| H101 | C10 | S1 | C26 | 77.0° | 72.3° |
| H101 | C10 | S1 | O2 | 167.3° | 42.3° |
| H101 | C10 | S1 | O1 | 39.0° | 172.4° |
| H102 | C10 | S1 | C26 | 163.0° | 167.8° |
| H102 | C10 | S1 | O2 | 47.4° | 77.6° |
| H102 | C10 | S1 | O1 | 81.0° | 52.4° |
| H103 | C10 | S1 | C26 | 43.1° | 47.7° |
| H103 | C10 | S1 | O2 | 72.6° | 162.3° |
| H103 | C10 | S1 | O1 | 159.0° | 67.7° |
| N16 | C17 | N18 | H17 | 180.0° | 180.0° |
| C17 | N16 | C14 | C20 | 2.2° | 0.0° |
| C17 | N16 | C14 | N11 | 179.0° | 180.0° |
| N16 | C17 | N18 | C19 | 1.2° | 0.0° |
| C17 | N18 | C19 | C20 | 0.9° | 0.0° |
| C17 | N18 | C19 | C21 | 179.5° | 180.0° |
| N18 | C17 | N16 | C14 | 1.8° | 0.0° |
| H17 | C17 | N16 | C14 | 178.2° | 180.0° |
| H17 | C17 | N18 | C19 | 178.8° | 180.0° |
| C14 | C20 | C19 | H20 | 180.0° | 180.0° |
| C14 | C20 | C19 | C21 | 179.9° | 179.9° |
| C20 | C14 | N11 | N16 | 178.9° | 179.9° |
| C20 | C14 | N11 | C12 | 2.4° | 178.9° |
| C14 | C20 | C19 | N18 | 1.3° | 0.0° |
| C20 | C19 | C21 | N18 | 178.6° | 179.9° |
| C20 | C19 | C21 | C27 | 179.5° | 30.1° |
| C20 | C19 | C21 | C23 | 0.4° | 150.0° |
| C19 | C20 | C14 | N11 | 179.1° | 179.9° |
| C19 | C20 | C14 | N16 | 2.0° | 0.0° |
| H20 | C20 | C19 | C21 | 0.1° | 0.0° |
| H20 | C20 | C14 | N11 | 0.9° | 0.1° |
| H20 | C20 | C14 | N16 | 178.0° | 180.0° |
| H20 | C20 | C19 | N18 | 178.7° | 180.0° |
| C19 | C21 | C27 | C23 | 179.2° | 179.8° |
| C19 | C21 | C23 | C24 | 179.5° | 179.9° |
| C19 | C21 | C27 | C26 | 179.2° | 179.9° |
| C19 | C21 | C23 | H23 | 0.4° | 0.2° |
| C19 | C21 | C27 | H27 | 0.8° | 0.2° |
| C27 | C21 | C23 | C24 | 0.4° | 0.1° |
| C21 | C27 | C26 | H27 | 180.0° | 180.0° |
| C21 | C27 | C26 | S1 | 179.4° | 180.0° |
| C21 | C27 | C26 | C25 | 0.1° | 0.0° |
| C27 | C21 | C19 | N18 | 1.9° | 149.9° |
| C27 | C21 | C23 | H23 | 179.6° | 180.0° |
| C21 | C23 | C24 | H23 | 180.0° | 179.9° |
| C21 | C23 | C24 | C25 | 0.5° | 0.1° |
| C21 | C23 | C24 | H24 | 179.5° | 180.0° |
| C23 | C21 | C27 | C26 | 0.1° | 0.0° |
| C23 | C21 | C19 | N18 | 179.0° | 29.9° |
| C23 | C21 | C27 | H27 | 179.9° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.3° | 0.1° |
| C23 | C24 | C25 | H25 | 179.7° | 179.9° |
| C24 | C25 | C26 | C27 | 0.0° | 0.0° |
| C24 | C25 | C26 | S1 | 179.5° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C25 | C24 | C23 | H23 | 179.5° | 180.0° |
| H24 | C24 | C25 | C26 | 179.7° | 179.9° |
| H24 | C24 | C23 | H23 | 0.5° | 0.1° |
| H24 | C24 | C25 | H25 | 0.2° | 0.0° |
| C27 | C26 | S1 | C25 | 179.5° | 180.0° |
| C27 | C26 | C25 | H25 | 180.0° | 180.0° |
| C27 | C26 | S1 | O2 | 112.6° | 24.6° |
| C27 | C26 | S1 | O1 | 120.7° | 156.1° |
| S1 | C26 | C25 | H25 | 0.5° | 0.1° |
| S1 | C26 | C27 | H27 | 0.6° | 0.0° |
| C26 | S1 | O2 | O1 | 119.8° | 125.3° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| C25 | C26 | S1 | O2 | 67.0° | 155.4° |
| C25 | C26 | S1 | O1 | 59.8° | 23.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| F15 | C1 | C2 | C3 | 179.5° | 180.0° |
| F15 | C1 | C2 | H2 | 0.5° | 0.1° |
| C12 | C9 | N22 | H9 | 120.2° | 121.7° |
| C9 | C12 | N11 | C14 | 178.0° | 167.6° |
| C9 | C12 | N11 | H121 | 120.0° | 119.8° |
| C9 | C12 | N11 | H122 | 122.0° | 119.6° |
| C9 | C12 | H121 | H122 | 122.2° | 123.7° |
| C12 | C9 | N22 | H221 | 87.6° | 68.4° |
| C12 | C9 | N22 | H222 | 32.4° | 125.1° |
| N22 | C9 | C12 | N11 | 137.3° | 154.5° |
| N22 | C9 | C12 | H121 | 17.3° | 85.1° |
| N22 | C9 | C12 | H122 | 100.7° | 36.7° |
| C9 | N22 | H221 | H222 | 120.0° | 166.0° |
| H9 | C9 | C12 | N11 | 106.6° | 84.2° |
| H9 | C9 | C12 | H121 | 133.4° | 36.1° |
| H9 | C9 | C12 | H122 | 15.4° | 158.0° |
| H9 | C9 | N22 | H221 | 152.2° | 169.9° |
| H9 | C9 | N22 | H222 | 87.8° | 3.4° |
| C14 | N11 | C12 | H121 | 58.0° | 47.8° |
| C14 | N11 | C12 | H122 | 60.0° | 72.8° |
| N11 | C12 | H121 | H122 | 122.2° | 121.0° |
| C12 | N11 | C14 | N16 | 178.7° | 1.2° |
