SZG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.36Å | |
| C2 | C1 | doub | 1.39Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | 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 | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.49Å | |
| F3 | C20 | sing | 1.40Å | 1.33Å | |
| C20 | F4 | sing | 1.40Å | 1.29Å | |
| C20 | O4 | sing | 1.43Å | 1.34Å | |
| CL1 | C9 | sing | 1.74Å | 1.73Å | |
| N1 | C7 | sing | 1.35Å | 1.37Å | |
| N1 | C8 | sing | 1.40Å | 1.41Å | |
| C7 | O1 | doub | 1.22Å | 1.22Å | |
| O4 | C17 | sing | 1.36Å | 1.37Å | |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.78Å | |
| C14 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N2 | sing | 1.40Å | 1.42Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| N2 | S1 | sing | 1.66Å | 1.58Å | |
| S1 | O3 | doub | 1.42Å | 1.45Å | |
| 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 | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 116.3° | 119.9° |
| F1 | C1 | C6 | 119.0° | 120.0° |
| C1 | C2 | C3 | 115.7° | 120.3° |
| C2 | C1 | C6 | 124.5° | 120.1° |
| C1 | C2 | H8 | 122.1° | 119.8° |
| C2 | C3 | F2 | 116.5° | 119.9° |
| C2 | C3 | C4 | 123.7° | 120.2° |
| C3 | C2 | H8 | 122.1° | 119.9° |
| C1 | C6 | C5 | 118.1° | 119.9° |
| C1 | C6 | H3 | 120.9° | 120.0° |
| F2 | C3 | C4 | 119.7° | 119.9° |
| C3 | C4 | C5 | 118.8° | 119.9° |
| C3 | C4 | H2 | 120.6° | 120.1° |
| C6 | C5 | C4 | 119.0° | 119.7° |
| C6 | C5 | C7 | 121.2° | 120.1° |
| C5 | C6 | H3 | 120.9° | 120.1° |
| C4 | C5 | C7 | 119.8° | 120.2° |
| C5 | C4 | H2 | 120.6° | 120.0° |
| C5 | C7 | N1 | 116.7° | 120.0° |
| C5 | C7 | O1 | 119.4° | 120.0° |
| F3 | C20 | F4 | 105.9° | 109.5° |
| F3 | C20 | O4 | 109.6° | 109.5° |
| F3 | C20 | H7 | 111.9° | 109.5° |
| F4 | C20 | O4 | 104.9° | 109.5° |
| F4 | C20 | H7 | 112.5° | 109.5° |
| C20 | O4 | C17 | 120.0° | 117.0° |
| O4 | C20 | H7 | 111.6° | 109.4° |
| CL1 | C9 | C8 | 119.9° | 120.0° |
| CL1 | C9 | C10 | 118.7° | 120.1° |
| C7 | N1 | C8 | 126.8° | 120.0° |
| N1 | C7 | O1 | 123.8° | 120.0° |
| C7 | N1 | H1 | 116.6° | 120.0° |
| N1 | C8 | C9 | 118.4° | 120.1° |
| N1 | C8 | C13 | 122.6° | 120.1° |
| C8 | N1 | H1 | 116.6° | 120.0° |
| O4 | C17 | C16 | 124.5° | 119.9° |
| O4 | C17 | C18 | 114.7° | 120.0° |
| C8 | C9 | C10 | 121.4° | 119.9° |
| C9 | C8 | C13 | 118.6° | 119.8° |
| C9 | C10 | C11 | 119.8° | 120.1° |
| C9 | C10 | H4 | 120.1° | 120.0° |
| C8 | C13 | C12 | 118.9° | 120.0° |
| C8 | C13 | H5 | 120.5° | 120.0° |
| C17 | C16 | C15 | 119.1° | 120.0° |
| C16 | C17 | C18 | 120.5° | 120.1° |
| C17 | C16 | H11 | 120.5° | 120.1° |
| C16 | C15 | C14 | 119.6° | 120.0° |
| C16 | C15 | H6 | 120.2° | 120.0° |
| C15 | C16 | H11 | 120.4° | 119.9° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C17 | C18 | H12 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.2° |
| C11 | C10 | H4 | 120.1° | 119.9° |
| C10 | C11 | H9 | 119.9° | 119.9° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C13 | C12 | S1 | 119.7° | 120.0° |
| C12 | C13 | H5 | 120.5° | 120.0° |
| C15 | C14 | C19 | 120.8° | 119.9° |
| C15 | C14 | N2 | 124.3° | 120.0° |
| C14 | C15 | H6 | 120.2° | 120.0° |
| C18 | C19 | C14 | 119.8° | 120.0° |
| C19 | C18 | H12 | 119.9° | 120.0° |
| C18 | C19 | H13 | 120.1° | 120.0° |
| C11 | C12 | S1 | 119.6° | 120.0° |
| C12 | C11 | H9 | 119.8° | 119.9° |
| C12 | S1 | O2 | 108.1° | 106.4° |
| C12 | S1 | N2 | 107.6° | 107.2° |
| C12 | S1 | O3 | 104.5° | 106.4° |
| C19 | C14 | N2 | 114.9° | 120.0° |
| C14 | C19 | H13 | 120.1° | 120.0° |
| C14 | N2 | S1 | 125.3° | 120.0° |
| C14 | N2 | H10 | 105.4° | 120.0° |
| O2 | S1 | N2 | 108.4° | 106.4° |
| O2 | S1 | O3 | 115.9° | 123.2° |
| N2 | S1 | O3 | 112.0° | 106.4° |
| S1 | N2 | H10 | 105.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C6 | 175.9° | 180.0° |
| F1 | C1 | C2 | C3 | 179.4° | 179.7° |
| F1 | C1 | C6 | C5 | 180.0° | 180.0° |
| F1 | C1 | C6 | H3 | 0.0° | 0.0° |
| F1 | C1 | C2 | H8 | 0.5° | 0.0° |
| C1 | C2 | C3 | H8 | 180.0° | 179.7° |
| C1 | C2 | C3 | F2 | 175.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.6° |
| C2 | C1 | C6 | C5 | 4.3° | 0.0° |
| C2 | C1 | C6 | H3 | 175.7° | 180.0° |
| C3 | C2 | C1 | C6 | 3.6° | 0.3° |
| C2 | C3 | F2 | C4 | 176.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.6° | 0.5° |
| C2 | C3 | C4 | H2 | 178.4° | 179.7° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.8° | 0.0° |
| C1 | C6 | C5 | C7 | 177.3° | 180.0° |
| C6 | C1 | C2 | H8 | 176.4° | 180.0° |
| F2 | C3 | C4 | C5 | 177.3° | 180.0° |
| F2 | C3 | C4 | H2 | 2.7° | 0.2° |
| F2 | C3 | C2 | H8 | 4.7° | 0.3° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | C7 | 180.0° | 179.8° |
| C4 | C3 | C2 | H8 | 179.4° | 179.7° |
| C6 | C5 | C4 | C7 | 179.1° | 180.0° |
| C6 | C5 | C7 | N1 | 29.7° | 0.0° |
| C6 | C5 | C7 | O1 | 146.5° | 180.0° |
| C6 | C5 | C4 | H2 | 179.1° | 180.0° |
| C4 | C5 | C7 | N1 | 149.5° | 180.0° |
| C4 | C5 | C7 | O1 | 34.4° | 0.0° |
| C4 | C5 | C6 | H3 | 178.2° | 180.0° |
| C5 | C7 | N1 | O1 | 175.9° | 180.0° |
| C5 | C7 | N1 | C8 | 170.9° | 175.5° |
| C5 | C7 | N1 | H1 | 9.1° | 4.8° |
| C7 | C5 | C4 | H2 | 0.1° | 0.0° |
| C7 | C5 | C6 | H3 | 2.7° | 0.0° |
| F3 | C20 | F4 | O4 | 115.9° | 120.0° |
| F3 | C20 | F4 | H7 | 122.6° | 120.0° |
| F3 | C20 | O4 | H7 | 124.6° | 120.0° |
| F3 | C20 | O4 | C17 | 50.5° | 60.1° |
| F4 | C20 | O4 | H7 | 122.1° | 120.0° |
| F4 | C20 | O4 | C17 | 62.8° | 60.0° |
| C20 | O4 | C17 | C16 | 75.7° | 0.7° |
| C20 | O4 | C17 | C18 | 111.0° | 180.0° |
| CL1 | C9 | C8 | N1 | 3.0° | 0.0° |
| CL1 | C9 | C8 | C10 | 177.6° | 180.0° |
| CL1 | C9 | C8 | C13 | 175.9° | 179.7° |
| CL1 | C9 | C10 | C11 | 179.9° | 180.0° |
| CL1 | C9 | C10 | H4 | 0.1° | 0.3° |
| C7 | N1 | C8 | H1 | 180.0° | 179.7° |
| C7 | N1 | C8 | C9 | 164.5° | 147.3° |
| C7 | N1 | C8 | C13 | 22.9° | 33.0° |
| C8 | N1 | C7 | O1 | 13.1° | 4.5° |
| N1 | C8 | C9 | C13 | 172.9° | 179.7° |
| N1 | C8 | C9 | C10 | 174.6° | 180.0° |
| N1 | C8 | C13 | C12 | 177.5° | 180.0° |
| N1 | C8 | C13 | H5 | 2.5° | 0.0° |
| O1 | C7 | N1 | H1 | 166.9° | 175.2° |
| O4 | C17 | C16 | C18 | 172.9° | 179.2° |
| O4 | C17 | C16 | C15 | 174.4° | 179.7° |
| O4 | C17 | C18 | C19 | 175.7° | 179.9° |
| C17 | O4 | C20 | H7 | 175.1° | 180.0° |
| O4 | C17 | C16 | H11 | 5.6° | 0.2° |
| O4 | C17 | C18 | H12 | 4.3° | 0.9° |
| C8 | C9 | C10 | C11 | 2.3° | 0.0° |
| C9 | C8 | C13 | C12 | 5.0° | 0.3° |
| C9 | C8 | N1 | H1 | 15.5° | 33.1° |
| C8 | C9 | C10 | H4 | 177.7° | 179.7° |
| C9 | C8 | C13 | H5 | 175.0° | 179.7° |
| C10 | C9 | C8 | C13 | 1.7° | 0.3° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 3.0° | 0.3° |
| C9 | C10 | C11 | H9 | 177.0° | 179.7° |
| C8 | C13 | C12 | H5 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 4.3° | 0.1° |
| C8 | C13 | C12 | S1 | 175.5° | 180.0° |
| C13 | C8 | N1 | H1 | 157.0° | 146.7° |
| C17 | C16 | C15 | H11 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 1.7° | 0.1° |
| C16 | C17 | C18 | C19 | 2.1° | 0.9° |
| C17 | C16 | C15 | H6 | 178.3° | 179.7° |
| C16 | C17 | C18 | H12 | 177.9° | 179.9° |
| C15 | C16 | C17 | C18 | 1.5° | 0.5° |
| C16 | C15 | C14 | H6 | 180.0° | 179.7° |
| C16 | C15 | C14 | C19 | 4.3° | 0.3° |
| C16 | C15 | C14 | N2 | 178.9° | 179.7° |
| C17 | C18 | C19 | H12 | 180.0° | 179.1° |
| C17 | C18 | C19 | C14 | 0.5° | 0.6° |
| C18 | C17 | C16 | H11 | 178.5° | 179.4° |
| C17 | C18 | C19 | H13 | 179.6° | 179.4° |
| C10 | C11 | C12 | C13 | 0.3° | 0.4° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | S1 | 179.5° | 179.7° |
| C13 | C12 | C11 | S1 | 179.8° | 179.9° |
| C13 | C12 | S1 | O2 | 1.7° | 151.2° |
| C13 | C12 | S1 | N2 | 115.1° | 95.2° |
| C13 | C12 | S1 | O3 | 125.7° | 18.3° |
| C13 | C12 | C11 | H9 | 179.7° | 179.7° |
| C15 | C14 | C19 | C18 | 3.7° | 0.0° |
| C15 | C14 | C19 | N2 | 177.1° | 180.0° |
| C15 | C14 | N2 | S1 | 3.5° | 134.9° |
| C15 | C14 | N2 | H10 | 125.6° | 45.1° |
| C14 | C15 | C16 | H11 | 178.3° | 180.0° |
| C15 | C14 | C19 | H13 | 176.3° | 180.0° |
| C18 | C19 | C14 | H13 | 180.0° | 179.9° |
| C18 | C19 | C14 | N2 | 179.2° | 180.0° |
| C11 | C12 | S1 | O2 | 178.1° | 28.7° |
| C11 | C12 | S1 | N2 | 65.1° | 84.9° |
| C11 | C12 | S1 | O3 | 54.1° | 161.7° |
| C12 | C11 | C10 | H4 | 177.0° | 180.0° |
| C11 | C12 | C13 | H5 | 175.7° | 180.0° |
| C12 | S1 | N2 | C14 | 64.4° | 62.4° |
| C12 | S1 | O2 | N2 | 116.3° | 114.1° |
| C12 | S1 | O2 | O3 | 116.8° | 122.9° |
| C12 | S1 | N2 | O3 | 114.3° | 113.5° |
| S1 | C12 | C13 | H5 | 4.5° | 0.0° |
| S1 | C12 | C11 | H9 | 0.5° | 0.2° |
| C12 | S1 | N2 | H10 | 57.8° | 117.5° |
| C19 | C14 | N2 | S1 | 179.6° | 45.1° |
| C19 | C14 | C15 | H6 | 175.7° | 180.0° |
| C19 | C14 | N2 | H10 | 57.4° | 135.0° |
| C14 | C19 | C18 | H12 | 179.5° | 179.7° |
| C14 | N2 | S1 | O2 | 52.3° | 176.0° |
| C14 | N2 | S1 | H10 | 122.2° | 180.0° |
| C14 | N2 | S1 | O3 | 178.7° | 51.1° |
| N2 | C14 | C15 | H6 | 1.1° | 0.0° |
| N2 | C14 | C19 | H13 | 0.8° | 0.1° |
| O2 | S1 | N2 | O3 | 129.1° | 132.9° |
| O2 | S1 | N2 | H10 | 174.4° | 4.0° |
| O3 | S1 | N2 | H10 | 56.5° | 129.0° |
| H4 | C10 | C11 | H9 | 3.0° | 0.0° |
| H6 | C15 | C16 | H11 | 1.7° | 0.3° |
| H12 | C18 | C19 | H13 | 0.5° | 0.4° |
