SZJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.35Å | |
| C2 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| F2 | C3 | sing | 1.35Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.49Å | |
| F4 | C20 | sing | 1.40Å | 1.32Å | |
| C20 | F3 | sing | 1.40Å | 1.32Å | |
| C20 | O4 | sing | 1.43Å | 1.35Å | |
| C7 | N1 | sing | 1.35Å | 1.37Å | |
| C7 | O1 | doub | 1.22Å | 1.22Å | |
| N1 | C8 | sing | 1.40Å | 1.42Å | |
| O4 | C17 | sing | 1.36Å | 1.38Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.79Å | |
| C14 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N2 | sing | 1.40Å | 1.41Å | |
| O2 | S1 | doub | 1.42Å | 1.45Å | |
| N2 | S1 | sing | 1.66Å | 1.59Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 117.8° | 120.0° |
| F1 | C1 | C6 | 117.9° | 119.9° |
| C1 | C2 | C3 | 115.6° | 120.2° |
| C2 | C1 | C6 | 124.3° | 120.1° |
| C1 | C2 | H8 | 122.2° | 119.8° |
| C2 | C3 | F2 | 117.3° | 119.9° |
| C2 | C3 | C4 | 123.7° | 120.1° |
| C3 | C2 | H8 | 122.2° | 119.9° |
| C1 | C6 | C5 | 118.3° | 119.9° |
| C1 | C6 | H3 | 120.8° | 120.1° |
| F2 | C3 | C4 | 119.0° | 120.0° |
| C3 | C4 | C5 | 118.5° | 119.9° |
| C3 | C4 | H2 | 120.7° | 120.1° |
| C6 | C5 | C4 | 119.4° | 119.8° |
| C6 | C5 | C7 | 120.6° | 120.1° |
| C5 | C6 | H3 | 120.9° | 120.1° |
| C4 | C5 | C7 | 120.0° | 120.1° |
| C5 | C4 | H2 | 120.7° | 120.1° |
| C5 | C7 | N1 | 117.0° | 120.0° |
| C5 | C7 | O1 | 119.2° | 120.0° |
| F4 | C20 | F3 | 105.4° | 109.5° |
| F4 | C20 | O4 | 108.8° | 109.4° |
| F4 | C20 | H7 | 112.0° | 109.5° |
| F3 | C20 | O4 | 106.8° | 109.5° |
| F3 | C20 | H7 | 112.0° | 109.5° |
| C20 | O4 | C17 | 118.0° | 117.0° |
| O4 | C20 | H7 | 111.5° | 109.4° |
| N1 | C7 | O1 | 123.8° | 120.0° |
| C7 | N1 | C8 | 127.2° | 120.0° |
| C7 | N1 | H1 | 116.4° | 120.0° |
| N1 | C8 | C9 | 118.7° | 120.1° |
| N1 | C8 | C13 | 121.3° | 120.1° |
| C8 | N1 | H1 | 116.4° | 120.0° |
| O4 | C17 | C16 | 120.9° | 120.0° |
| O4 | C17 | C18 | 119.2° | 120.0° |
| C8 | C9 | C10 | 119.5° | 119.9° |
| C9 | C8 | C13 | 119.8° | 119.9° |
| C8 | C9 | H9 | 120.3° | 120.1° |
| C9 | C10 | C11 | 121.0° | 120.1° |
| C9 | C10 | H4 | 119.5° | 120.0° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C8 | C13 | C12 | 119.8° | 119.9° |
| C8 | C13 | H5 | 120.1° | 120.1° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.1° |
| C17 | C16 | H12 | 120.0° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C16 | C15 | H6 | 120.1° | 120.0° |
| C15 | C16 | H12 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C17 | C18 | H13 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.2° |
| C11 | C10 | H4 | 119.5° | 119.9° |
| C10 | C11 | H10 | 120.2° | 119.9° |
| C13 | C12 | C11 | 120.0° | 120.1° |
| C13 | C12 | S1 | 119.9° | 119.9° |
| C12 | C13 | H5 | 120.1° | 120.0° |
| C15 | C14 | C19 | 120.0° | 120.0° |
| C15 | C14 | N2 | 123.4° | 120.0° |
| C14 | C15 | H6 | 120.0° | 120.0° |
| C18 | C19 | C14 | 120.2° | 120.0° |
| C19 | C18 | H13 | 120.0° | 120.0° |
| C18 | C19 | H14 | 119.9° | 120.0° |
| C11 | C12 | S1 | 120.0° | 120.0° |
| C12 | C11 | H10 | 120.1° | 119.9° |
| C12 | S1 | O2 | 108.0° | 106.4° |
| C12 | S1 | N2 | 107.5° | 107.2° |
| C12 | S1 | O3 | 104.7° | 106.4° |
| C19 | C14 | N2 | 116.5° | 120.0° |
| C14 | C19 | H14 | 119.9° | 120.0° |
| C14 | N2 | S1 | 124.9° | 120.0° |
| C14 | N2 | H11 | 105.5° | 120.0° |
| O2 | S1 | N2 | 106.9° | 106.4° |
| O2 | S1 | O3 | 117.8° | 123.1° |
| N2 | S1 | O3 | 111.5° | 106.4° |
| S1 | N2 | H11 | 105.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C6 | 179.8° | 180.0° |
| F1 | C1 | C2 | C3 | 179.3° | 179.7° |
| F1 | C1 | C6 | C5 | 179.3° | 180.0° |
| F1 | C1 | C6 | H3 | 0.7° | 0.0° |
| F1 | C1 | C2 | H8 | 0.7° | 0.0° |
| C1 | C2 | C3 | H8 | 180.0° | 179.8° |
| C1 | C2 | C3 | F2 | 179.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.8° | 0.5° |
| C2 | C1 | C6 | C5 | 0.5° | 0.1° |
| C2 | C1 | C6 | H3 | 179.5° | 180.0° |
| C3 | C2 | C1 | C6 | 0.5° | 0.3° |
| C2 | C3 | F2 | C4 | 179.2° | 179.5° |
| C2 | C3 | C4 | C5 | 3.1° | 0.5° |
| C2 | C3 | C4 | H2 | 176.9° | 179.7° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 1.8° | 0.0° |
| C1 | C6 | C5 | C7 | 179.7° | 180.0° |
| C6 | C1 | C2 | H8 | 179.5° | 179.9° |
| F2 | C3 | C4 | C5 | 177.8° | 180.0° |
| F2 | C3 | C4 | H2 | 2.2° | 0.2° |
| F2 | C3 | C2 | H8 | 0.9° | 0.2° |
| C3 | C4 | C5 | C6 | 3.0° | 0.2° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | C7 | 178.5° | 179.8° |
| C4 | C3 | C2 | H8 | 178.2° | 179.7° |
| C6 | C5 | C4 | C7 | 178.6° | 180.0° |
| C6 | C5 | C7 | N1 | 20.0° | 0.0° |
| C6 | C5 | C7 | O1 | 159.4° | 179.9° |
| C6 | C5 | C4 | H2 | 177.0° | 179.9° |
| C4 | C5 | C7 | N1 | 161.5° | 180.0° |
| C4 | C5 | C7 | O1 | 19.1° | 0.1° |
| C4 | C5 | C6 | H3 | 178.2° | 180.0° |
| C5 | C7 | N1 | O1 | 179.3° | 179.9° |
| C5 | C7 | N1 | C8 | 171.4° | 175.4° |
| C5 | C7 | N1 | H1 | 8.6° | 4.4° |
| C7 | C5 | C4 | H2 | 1.5° | 0.1° |
| C7 | C5 | C6 | H3 | 0.3° | 0.0° |
| F4 | C20 | F3 | O4 | 115.6° | 120.0° |
| F4 | C20 | F3 | H7 | 122.1° | 120.0° |
| F4 | C20 | O4 | H7 | 124.1° | 120.0° |
| F4 | C20 | O4 | C17 | 61.3° | 60.0° |
| F3 | C20 | O4 | H7 | 122.7° | 120.0° |
| F3 | C20 | O4 | C17 | 52.0° | 60.0° |
| C20 | O4 | C17 | C16 | 92.2° | 0.8° |
| C20 | O4 | C17 | C18 | 92.3° | 180.0° |
| C7 | N1 | C8 | H1 | 180.0° | 179.7° |
| C7 | N1 | C8 | C9 | 174.1° | 35.6° |
| C7 | N1 | C8 | C13 | 1.8° | 144.6° |
| O1 | C7 | N1 | C8 | 9.3° | 4.7° |
| O1 | C7 | N1 | H1 | 170.7° | 175.6° |
| N1 | C8 | C9 | C13 | 175.9° | 179.8° |
| N1 | C8 | C9 | C10 | 177.6° | 180.0° |
| N1 | C8 | C13 | C12 | 178.6° | 180.0° |
| N1 | C8 | C13 | H5 | 1.4° | 0.0° |
| N1 | C8 | C9 | H9 | 2.3° | 0.0° |
| O4 | C17 | C16 | C18 | 175.6° | 179.2° |
| O4 | C17 | C16 | C15 | 176.6° | 179.7° |
| O4 | C17 | C18 | C19 | 177.2° | 180.0° |
| C17 | O4 | C20 | H7 | 174.7° | 180.0° |
| O4 | C17 | C16 | H12 | 3.4° | 0.3° |
| O4 | C17 | C18 | H13 | 2.8° | 0.8° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.1° | 0.1° |
| C9 | C8 | C13 | C12 | 2.8° | 0.2° |
| C9 | C8 | N1 | H1 | 6.0° | 144.7° |
| C8 | C9 | C10 | H4 | 178.9° | 179.7° |
| C9 | C8 | C13 | H5 | 177.2° | 179.8° |
| C10 | C9 | C8 | C13 | 1.7° | 0.2° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 2.8° | 0.3° |
| C9 | C10 | C11 | H10 | 177.2° | 179.8° |
| C8 | C13 | C12 | H5 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 1.1° | 0.0° |
| C8 | C13 | C12 | S1 | 174.7° | 180.0° |
| C13 | C8 | N1 | H1 | 178.2° | 35.1° |
| C13 | C8 | C9 | H9 | 178.3° | 179.7° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 1.1° | 0.0° |
| C16 | C17 | C18 | C19 | 1.6° | 0.8° |
| C17 | C16 | C15 | H6 | 178.9° | 179.7° |
| C16 | C17 | C18 | H13 | 178.4° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.5° |
| C16 | C15 | C14 | H6 | 180.0° | 179.7° |
| C16 | C15 | C14 | C19 | 1.6° | 0.3° |
| C16 | C15 | C14 | N2 | 179.9° | 179.7° |
| C17 | C18 | C19 | H13 | 180.0° | 179.2° |
| C17 | C18 | C19 | C14 | 2.1° | 0.5° |
| C18 | C17 | C16 | H12 | 178.9° | 179.5° |
| C17 | C18 | C19 | H14 | 177.9° | 179.5° |
| C10 | C11 | C12 | C13 | 1.7° | 0.3° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | S1 | 177.5° | 179.7° |
| C11 | C10 | C9 | H9 | 178.9° | 180.0° |
| C13 | C12 | C11 | S1 | 175.8° | 180.0° |
| C13 | C12 | S1 | O2 | 4.0° | 151.3° |
| C13 | C12 | S1 | N2 | 119.0° | 95.2° |
| C13 | C12 | S1 | O3 | 122.3° | 18.4° |
| C13 | C12 | C11 | H10 | 178.3° | 179.8° |
| C15 | C14 | C19 | C18 | 2.0° | 0.1° |
| C15 | C14 | C19 | N2 | 178.4° | 180.0° |
| C15 | C14 | N2 | S1 | 0.9° | 134.7° |
| C15 | C14 | N2 | H11 | 123.0° | 45.4° |
| C14 | C15 | C16 | H12 | 178.9° | 179.9° |
| C15 | C14 | C19 | H14 | 178.0° | 180.0° |
| C18 | C19 | C14 | H14 | 180.0° | 179.9° |
| C18 | C19 | C14 | N2 | 179.5° | 180.0° |
| C11 | C12 | S1 | O2 | 179.8° | 28.7° |
| C11 | C12 | S1 | N2 | 65.2° | 84.8° |
| C11 | C12 | S1 | O3 | 53.5° | 161.6° |
| C12 | C11 | C10 | H4 | 177.2° | 180.0° |
| C11 | C12 | C13 | H5 | 178.9° | 180.0° |
| C12 | S1 | N2 | C14 | 65.8° | 63.1° |
| C12 | S1 | O2 | N2 | 115.4° | 114.1° |
| C12 | S1 | O2 | O3 | 118.2° | 123.0° |
| C12 | S1 | N2 | O3 | 114.2° | 113.6° |
| S1 | C12 | C13 | H5 | 5.3° | 0.0° |
| S1 | C12 | C11 | H10 | 2.5° | 0.2° |
| C12 | S1 | N2 | H11 | 56.3° | 117.0° |
| C19 | C14 | N2 | S1 | 177.5° | 45.4° |
| C19 | C14 | C15 | H6 | 178.5° | 180.0° |
| C19 | C14 | N2 | H11 | 55.4° | 134.6° |
| C14 | C19 | C18 | H13 | 177.9° | 179.7° |
| C14 | N2 | S1 | O2 | 50.0° | 176.6° |
| C14 | N2 | S1 | H11 | 122.1° | 180.0° |
| C14 | N2 | S1 | O3 | 179.9° | 50.5° |
| N2 | C14 | C15 | H6 | 0.1° | 0.0° |
| N2 | C14 | C19 | H14 | 0.5° | 0.0° |
| O2 | S1 | N2 | O3 | 130.1° | 132.9° |
| O2 | S1 | N2 | H11 | 172.1° | 3.4° |
| O3 | S1 | N2 | H11 | 57.8° | 129.5° |
| H4 | C10 | C9 | H9 | 1.1° | 0.3° |
| H4 | C10 | C11 | H10 | 2.8° | 0.1° |
| H6 | C15 | C16 | H12 | 1.1° | 0.3° |
| H13 | C18 | C19 | H14 | 2.0° | 0.3° |
