SJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C16 | sing | 1.35Å | 1.37Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| F2 | C14 | sing | 1.35Å | 1.36Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.50Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C11 | N2 | sing | 1.35Å | 1.36Å | |
| C11 | O2 | doub | 1.21Å | 1.22Å | |
| N2 | C10 | sing | 1.40Å | 1.41Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.36Å | |
| C20 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.77Å | |
| C7 | N1 | sing | 1.40Å | 1.43Å | |
| O3 | S1 | doub | 1.42Å | 1.48Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| S1 | O4 | doub | 1.42Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C16 | C15 | 117.8° | 120.0° |
| F3 | C16 | C17 | 119.0° | 119.9° |
| C16 | C15 | C14 | 116.5° | 120.3° |
| C15 | C16 | C17 | 123.2° | 120.1° |
| C16 | C15 | H5 | 121.8° | 119.9° |
| C15 | C14 | F2 | 118.7° | 120.0° |
| C15 | C14 | C13 | 123.6° | 120.1° |
| C14 | C15 | H5 | 121.7° | 119.9° |
| F2 | C14 | C13 | 117.8° | 119.9° |
| C16 | C17 | C12 | 118.4° | 119.9° |
| C16 | C17 | H6 | 120.8° | 120.1° |
| C14 | C13 | C12 | 118.5° | 119.8° |
| C14 | C13 | H4 | 120.8° | 120.1° |
| C17 | C12 | C13 | 119.9° | 119.8° |
| C17 | C12 | C11 | 123.8° | 120.1° |
| C12 | C17 | H6 | 120.8° | 120.1° |
| C13 | C12 | C11 | 116.2° | 120.1° |
| C12 | C13 | H4 | 120.7° | 120.1° |
| C12 | C11 | N2 | 116.2° | 120.0° |
| C12 | C11 | O2 | 120.4° | 120.0° |
| C1 | O1 | C2 | 117.2° | 117.0° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| O1 | C2 | C3 | 117.2° | 119.9° |
| O1 | C2 | C5 | 121.9° | 120.0° |
| N2 | C11 | O2 | 123.5° | 120.0° |
| C11 | N2 | C10 | 128.3° | 120.0° |
| C11 | N2 | H13 | 115.9° | 120.0° |
| N2 | C10 | C18 | 120.9° | 120.1° |
| N2 | C10 | C9 | 119.0° | 120.1° |
| C10 | N2 | H13 | 115.9° | 120.0° |
| C3 | C2 | C5 | 120.9° | 120.1° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H11 | 120.0° | 120.0° |
| C2 | C5 | C6 | 119.2° | 120.0° |
| C2 | C5 | H3 | 120.4° | 120.0° |
| C10 | C18 | C19 | 120.1° | 119.9° |
| C18 | C10 | C9 | 120.1° | 119.8° |
| C10 | C18 | H14 | 119.9° | 120.0° |
| C18 | C19 | C20 | 120.8° | 120.1° |
| C19 | C18 | H14 | 119.9° | 120.0° |
| C18 | C19 | H15 | 119.6° | 119.9° |
| C10 | C9 | C8 | 119.1° | 120.0° |
| C10 | C9 | H12 | 120.4° | 120.0° |
| C3 | C4 | C7 | 120.3° | 120.0° |
| C3 | C4 | H2 | 119.9° | 120.0° |
| C4 | C3 | H11 | 119.9° | 120.0° |
| C5 | C6 | C7 | 121.3° | 119.9° |
| C5 | C6 | F1 | 117.3° | 120.1° |
| C6 | C5 | H3 | 120.4° | 120.0° |
| C19 | C20 | C8 | 118.3° | 120.1° |
| C19 | C20 | H7 | 120.8° | 120.0° |
| C20 | C19 | H15 | 119.6° | 119.9° |
| C9 | C8 | C20 | 121.5° | 120.1° |
| C9 | C8 | S1 | 118.2° | 120.0° |
| C8 | C9 | H12 | 120.4° | 120.1° |
| C4 | C7 | C6 | 118.2° | 119.9° |
| C4 | C7 | N1 | 119.0° | 120.0° |
| C7 | C4 | H2 | 119.8° | 120.0° |
| C7 | C6 | F1 | 121.3° | 120.0° |
| C6 | C7 | N1 | 122.9° | 120.0° |
| C20 | C8 | S1 | 120.1° | 119.9° |
| C8 | C20 | H7 | 120.8° | 120.0° |
| C8 | S1 | O3 | 108.5° | 106.4° |
| C8 | S1 | N1 | 107.7° | 107.2° |
| C8 | S1 | O4 | 102.3° | 106.4° |
| C7 | N1 | S1 | 125.5° | 120.0° |
| C7 | N1 | H1 | 105.3° | 120.0° |
| O3 | S1 | N1 | 110.0° | 106.4° |
| O3 | S1 | O4 | 121.8° | 123.2° |
| N1 | S1 | O4 | 105.6° | 106.4° |
| S1 | N1 | H1 | 105.3° | 120.0° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C16 | C15 | C17 | 178.7° | 179.7° |
| F3 | C16 | C15 | C14 | 179.0° | 180.0° |
| F3 | C16 | C17 | C12 | 178.8° | 179.8° |
| F3 | C16 | C15 | H5 | 1.0° | 0.4° |
| F3 | C16 | C17 | H6 | 1.2° | 0.3° |
| C16 | C15 | C14 | H5 | 180.0° | 179.6° |
| C16 | C15 | C14 | F2 | 179.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.7° | 0.0° |
| C15 | C16 | C17 | C12 | 0.1° | 0.5° |
| C15 | C16 | C17 | H6 | 179.9° | 180.0° |
| C15 | C14 | F2 | C13 | 178.4° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.3° |
| C15 | C14 | C13 | C12 | 1.0° | 0.0° |
| C15 | C14 | C13 | H4 | 179.0° | 179.7° |
| F2 | C14 | C13 | C12 | 179.3° | 179.9° |
| F2 | C14 | C13 | H4 | 0.7° | 0.3° |
| F2 | C14 | C15 | H5 | 1.0° | 0.3° |
| C16 | C17 | C12 | H6 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.4° | 0.5° |
| C16 | C17 | C12 | C11 | 179.8° | 179.5° |
| C17 | C16 | C15 | H5 | 179.7° | 179.9° |
| C14 | C13 | C12 | C17 | 0.9° | 0.3° |
| C14 | C13 | C12 | H4 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 179.4° | 179.7° |
| C13 | C14 | C15 | H5 | 179.3° | 179.7° |
| C17 | C12 | C13 | C11 | 179.8° | 180.0° |
| C17 | C12 | C11 | N2 | 24.7° | 0.0° |
| C17 | C12 | C11 | O2 | 155.5° | 180.0° |
| C17 | C12 | C13 | H4 | 179.2° | 179.9° |
| C13 | C12 | C11 | N2 | 155.6° | 180.0° |
| C13 | C12 | C11 | O2 | 24.2° | 0.0° |
| C13 | C12 | C17 | H6 | 179.6° | 180.0° |
| C12 | C11 | N2 | O2 | 179.8° | 180.0° |
| C12 | C11 | N2 | C10 | 176.0° | 175.4° |
| C11 | C12 | C13 | H4 | 0.6° | 0.0° |
| C11 | C12 | C17 | H6 | 0.2° | 0.0° |
| C12 | C11 | N2 | H13 | 4.0° | 4.5° |
| C1 | O1 | C2 | C3 | 179.4° | 180.0° |
| C1 | O1 | C2 | C5 | 1.9° | 0.5° |
| O1 | C1 | H8 | H9 | 120.0° | 120.0° |
| O1 | C1 | H8 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H10 | 120.0° | 120.0° |
| O1 | C2 | C3 | C5 | 178.6° | 179.5° |
| O1 | C2 | C3 | C4 | 179.9° | 180.0° |
| O1 | C2 | C5 | C6 | 178.7° | 179.7° |
| O1 | C2 | C5 | H3 | 1.3° | 0.2° |
| C2 | O1 | C1 | H8 | 180.0° | 60.0° |
| C2 | O1 | C1 | H9 | 60.0° | 60.0° |
| C2 | O1 | C1 | H10 | 60.0° | 180.0° |
| O1 | C2 | C3 | H11 | 0.0° | 0.0° |
| C11 | N2 | C10 | H13 | 180.0° | 179.9° |
| C11 | N2 | C10 | C18 | 178.9° | 35.2° |
| C11 | N2 | C10 | C9 | 1.3° | 144.8° |
| O2 | C11 | N2 | C10 | 3.8° | 4.6° |
| O2 | C11 | N2 | H13 | 176.2° | 175.5° |
| N2 | C10 | C18 | C9 | 177.5° | 180.0° |
| N2 | C10 | C18 | C19 | 178.8° | 179.7° |
| N2 | C10 | C9 | C8 | 177.9° | 180.0° |
| N2 | C10 | C9 | H12 | 2.1° | 0.1° |
| N2 | C10 | C18 | H14 | 1.2° | 0.0° |
| C2 | C3 | C4 | H11 | 180.0° | 179.9° |
| C3 | C2 | C5 | C6 | 2.7° | 0.8° |
| C2 | C3 | C4 | C7 | 0.2° | 0.0° |
| C2 | C3 | C4 | H2 | 179.8° | 179.7° |
| C3 | C2 | C5 | H3 | 177.3° | 179.7° |
| C5 | C2 | C3 | C4 | 1.3° | 0.5° |
| C2 | C5 | C6 | H3 | 180.0° | 179.5° |
| C2 | C5 | C6 | C7 | 2.7° | 0.4° |
| C2 | C5 | C6 | F1 | 179.6° | 180.0° |
| C5 | C2 | C3 | H11 | 178.7° | 179.5° |
| C10 | C18 | C19 | H14 | 180.0° | 179.7° |
| C10 | C18 | C19 | C20 | 0.0° | 0.3° |
| C18 | C10 | C9 | C8 | 0.3° | 0.0° |
| C18 | C10 | C9 | H12 | 179.7° | 179.9° |
| C18 | C10 | N2 | H13 | 1.1° | 144.9° |
| C10 | C18 | C19 | H15 | 180.0° | 180.0° |
| C19 | C18 | C10 | C9 | 1.2° | 0.3° |
| C18 | C19 | C20 | H15 | 180.0° | 179.8° |
| C18 | C19 | C20 | C8 | 2.1° | 0.0° |
| C18 | C19 | C20 | H7 | 177.9° | 179.9° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | C20 | 1.9° | 0.2° |
| C10 | C9 | C8 | S1 | 176.7° | 180.0° |
| C9 | C10 | N2 | H13 | 178.7° | 35.1° |
| C9 | C10 | C18 | H14 | 178.8° | 180.0° |
| C3 | C4 | C7 | H2 | 180.0° | 179.7° |
| C3 | C4 | C7 | C6 | 0.2° | 0.3° |
| C3 | C4 | C7 | N1 | 179.6° | 179.8° |
| C5 | C6 | C7 | C4 | 1.2° | 0.1° |
| C5 | C6 | C7 | F1 | 176.8° | 179.6° |
| C5 | C6 | C7 | N1 | 178.1° | 180.0° |
| C19 | C20 | C8 | C9 | 3.0° | 0.2° |
| C19 | C20 | C8 | H7 | 180.0° | 179.9° |
| C19 | C20 | C8 | S1 | 177.7° | 180.0° |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C9 | C8 | C20 | S1 | 174.7° | 179.8° |
| C9 | C8 | S1 | O3 | 1.3° | 156.7° |
| C9 | C8 | S1 | N1 | 120.4° | 89.7° |
| C9 | C8 | S1 | O4 | 128.6° | 23.8° |
| C9 | C8 | C20 | H7 | 176.9° | 179.7° |
| C4 | C7 | C6 | N1 | 179.4° | 179.9° |
| C4 | C7 | C6 | F1 | 178.0° | 179.5° |
| C4 | C7 | N1 | S1 | 15.4° | 35.5° |
| C4 | C7 | N1 | H1 | 137.6° | 144.6° |
| C7 | C4 | C3 | H11 | 179.8° | 179.9° |
| C6 | C7 | N1 | S1 | 163.9° | 144.5° |
| C6 | C7 | N1 | H1 | 41.8° | 35.3° |
| C6 | C7 | C4 | H2 | 179.8° | 180.0° |
| C7 | C6 | C5 | H3 | 177.3° | 179.9° |
| F1 | C6 | C7 | N1 | 1.3° | 0.4° |
| F1 | C6 | C5 | H3 | 0.4° | 0.5° |
| C20 | C8 | S1 | O3 | 176.1° | 23.5° |
| C20 | C8 | S1 | N1 | 64.8° | 90.0° |
| C20 | C8 | S1 | O4 | 46.3° | 156.4° |
| C20 | C8 | C9 | H12 | 178.1° | 179.8° |
| C8 | C20 | C19 | H15 | 177.9° | 179.8° |
| C8 | S1 | N1 | C7 | 63.7° | 60.3° |
| C8 | S1 | O3 | N1 | 117.6° | 114.1° |
| C8 | S1 | O3 | O4 | 118.1° | 123.0° |
| C8 | S1 | N1 | O4 | 108.8° | 113.5° |
| C8 | S1 | N1 | H1 | 58.4° | 119.5° |
| S1 | C8 | C20 | H7 | 2.2° | 0.1° |
| S1 | C8 | C9 | H12 | 3.3° | 0.0° |
| C7 | N1 | S1 | O3 | 54.3° | 173.9° |
| C7 | N1 | S1 | H1 | 122.1° | 179.8° |
| C7 | N1 | S1 | O4 | 172.5° | 53.2° |
| N1 | C7 | C4 | H2 | 0.4° | 0.1° |
| O3 | S1 | N1 | O4 | 133.1° | 132.9° |
| O3 | S1 | N1 | H1 | 176.5° | 6.0° |
| O4 | S1 | N1 | H1 | 50.4° | 127.0° |
| H2 | C4 | C3 | H11 | 0.2° | 0.3° |
| H7 | C20 | C19 | H15 | 2.1° | 0.3° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H14 | C18 | C19 | H15 | 0.0° | 0.2° |
