SZP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C5 | sing | 1.35Å | 1.34Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| F | C3 | sing | 1.35Å | 1.33Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.51Å | |
| F4 | C18 | sing | 1.40Å | 1.31Å | |
| F3 | C18 | sing | 1.40Å | 1.27Å | |
| C18 | F2 | sing | 1.40Å | 1.29Å | |
| C18 | O1 | sing | 1.43Å | 1.41Å | |
| CL | C19 | sing | 1.74Å | 1.75Å | |
| C | N | sing | 1.35Å | 1.37Å | |
| C | O | doub | 1.22Å | 1.21Å | |
| N | C7 | sing | 1.40Å | 1.38Å | |
| O1 | C17 | sing | 1.36Å | 1.38Å | |
| C19 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.67Å | |
| C12 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N1 | sing | 1.40Å | 1.33Å | |
| N1 | S | sing | 1.66Å | 1.55Å | |
| O2 | S | doub | 1.42Å | 1.46Å | |
| S | O3 | doub | 1.42Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C5 | C4 | 118.9° | 120.0° |
| F1 | C5 | C6 | 118.9° | 120.0° |
| C5 | C4 | C3 | 117.2° | 120.3° |
| C4 | C5 | C6 | 122.3° | 120.1° |
| C5 | C4 | H2 | 121.4° | 119.9° |
| C4 | C3 | F | 116.9° | 120.0° |
| C4 | C3 | C2 | 121.1° | 120.1° |
| C3 | C4 | H2 | 121.4° | 119.9° |
| C5 | C6 | C1 | 121.0° | 119.9° |
| C5 | C6 | H3 | 119.5° | 120.0° |
| F | C3 | C2 | 122.0° | 119.9° |
| C3 | C2 | C1 | 120.5° | 119.9° |
| C3 | C2 | H9 | 119.7° | 120.0° |
| C6 | C1 | C2 | 117.8° | 119.7° |
| C6 | C1 | C | 122.3° | 120.1° |
| C1 | C6 | H3 | 119.5° | 120.1° |
| C2 | C1 | C | 119.8° | 120.1° |
| C1 | C2 | H9 | 119.7° | 120.1° |
| C1 | C | N | 121.0° | 120.0° |
| C1 | C | O | 113.8° | 120.0° |
| F4 | C18 | F3 | 108.7° | 109.5° |
| F4 | C18 | F2 | 114.1° | 109.4° |
| F4 | C18 | O1 | 111.9° | 109.5° |
| F3 | C18 | F2 | 107.3° | 109.5° |
| F3 | C18 | O1 | 108.7° | 109.5° |
| F2 | C18 | O1 | 105.9° | 109.4° |
| C18 | O1 | C17 | 118.2° | 117.1° |
| CL | C19 | C7 | 119.2° | 120.0° |
| CL | C19 | C11 | 119.2° | 120.1° |
| N | C | O | 125.0° | 120.0° |
| C | N | C7 | 127.8° | 120.0° |
| C | N | H8 | 116.1° | 120.0° |
| N | C7 | C19 | 117.0° | 120.1° |
| N | C7 | C8 | 126.4° | 120.0° |
| C7 | N | H8 | 116.1° | 120.0° |
| O1 | C17 | C14 | 121.4° | 119.9° |
| O1 | C17 | C16 | 119.0° | 120.0° |
| C7 | C19 | C11 | 121.6° | 119.9° |
| C19 | C7 | C8 | 116.5° | 119.9° |
| C19 | C11 | C10 | 120.8° | 120.1° |
| C19 | C11 | H10 | 119.6° | 119.9° |
| C7 | C8 | C9 | 124.0° | 119.9° |
| C7 | C8 | H4 | 118.0° | 120.1° |
| C17 | C14 | C13 | 120.0° | 120.0° |
| C14 | C17 | C16 | 119.6° | 120.0° |
| C17 | C14 | H12 | 120.0° | 120.0° |
| C14 | C13 | C12 | 119.5° | 120.0° |
| C14 | C13 | H6 | 120.3° | 120.0° |
| C13 | C14 | H12 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.3° | 120.1° |
| C17 | C16 | H11 | 119.8° | 120.0° |
| C11 | C10 | C9 | 121.3° | 120.2° |
| C11 | C10 | H5 | 119.4° | 119.9° |
| C10 | C11 | H10 | 119.6° | 120.0° |
| C8 | C9 | C10 | 115.6° | 120.1° |
| C8 | C9 | S | 122.5° | 119.9° |
| C9 | C8 | H4 | 118.0° | 120.0° |
| C13 | C12 | C15 | 120.5° | 119.9° |
| C13 | C12 | N1 | 125.4° | 120.0° |
| C12 | C13 | H6 | 120.2° | 120.0° |
| C16 | C15 | C12 | 120.1° | 120.0° |
| C16 | C15 | H7 | 119.9° | 120.1° |
| C15 | C16 | H11 | 119.8° | 120.0° |
| C10 | C9 | S | 121.6° | 120.0° |
| C9 | C10 | H5 | 119.3° | 119.9° |
| C9 | S | N1 | 108.2° | 107.2° |
| C9 | S | O2 | 108.1° | 106.4° |
| C9 | S | O3 | 100.2° | 106.4° |
| C15 | C12 | N1 | 114.1° | 120.0° |
| C12 | C15 | H7 | 120.0° | 120.0° |
| C12 | N1 | S | 126.8° | 120.0° |
| C12 | N1 | H1 | 105.0° | 120.0° |
| N1 | S | O2 | 113.0° | 106.4° |
| N1 | S | O3 | 116.2° | 106.4° |
| S | N1 | H1 | 105.0° | 120.0° |
| O2 | S | O3 | 110.1° | 123.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C5 | C4 | C6 | 178.7° | 179.9° |
| F1 | C5 | C4 | C3 | 178.9° | 180.0° |
| F1 | C5 | C6 | C1 | 179.7° | 180.0° |
| F1 | C5 | C4 | H2 | 1.1° | 0.2° |
| F1 | C5 | C6 | H3 | 0.3° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | F | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.1° |
| C4 | C5 | C6 | C1 | 1.1° | 0.0° |
| C4 | C5 | C6 | H3 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | F | C2 | 179.5° | 179.8° |
| C4 | C3 | C2 | C1 | 1.0° | 0.1° |
| C4 | C3 | C2 | H9 | 179.0° | 180.0° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.8° | 0.0° |
| C5 | C6 | C1 | C | 176.0° | 180.0° |
| C6 | C5 | C4 | H2 | 179.8° | 179.7° |
| F | C3 | C2 | C1 | 179.5° | 179.9° |
| F | C3 | C4 | H2 | 0.3° | 0.2° |
| F | C3 | C2 | H9 | 0.6° | 0.1° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | H9 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 177.1° | 180.0° |
| C2 | C3 | C4 | H2 | 179.2° | 179.7° |
| C6 | C1 | C2 | C | 176.9° | 180.0° |
| C6 | C1 | C | N | 29.2° | 180.0° |
| C6 | C1 | C | O | 156.3° | 0.0° |
| C6 | C1 | C2 | H9 | 179.8° | 180.0° |
| C2 | C1 | C | N | 147.6° | 0.0° |
| C2 | C1 | C | O | 27.0° | 180.0° |
| C2 | C1 | C6 | H3 | 179.2° | 180.0° |
| C1 | C | N | O | 173.9° | 180.0° |
| C1 | C | N | C7 | 164.4° | 174.9° |
| C | C1 | C6 | H3 | 4.0° | 0.0° |
| C1 | C | N | H8 | 15.6° | 5.1° |
| C | C1 | C2 | H9 | 2.9° | 0.0° |
| F4 | C18 | F3 | F2 | 123.9° | 119.9° |
| F4 | C18 | F3 | O1 | 122.0° | 120.1° |
| F4 | C18 | F2 | O1 | 123.5° | 120.0° |
| F4 | C18 | O1 | C17 | 67.7° | 59.9° |
| F3 | C18 | F2 | O1 | 116.0° | 120.0° |
| F3 | C18 | O1 | C17 | 172.2° | 180.0° |
| F2 | C18 | O1 | C17 | 57.1° | 60.0° |
| C18 | O1 | C17 | C14 | 70.1° | 0.9° |
| C18 | O1 | C17 | C16 | 109.2° | 180.0° |
| CL | C19 | C7 | N | 2.8° | 0.3° |
| CL | C19 | C7 | C11 | 179.7° | 180.0° |
| CL | C19 | C7 | C8 | 179.2° | 180.0° |
| CL | C19 | C11 | C10 | 179.8° | 180.0° |
| CL | C19 | C11 | H10 | 0.2° | 0.0° |
| C | N | C7 | H8 | 180.0° | 180.0° |
| C | N | C7 | C19 | 167.9° | 146.7° |
| C | N | C7 | C8 | 8.0° | 33.6° |
| O | C | N | C7 | 9.6° | 5.1° |
| O | C | N | H8 | 170.4° | 174.9° |
| N | C7 | C19 | C8 | 176.4° | 179.7° |
| N | C7 | C19 | C11 | 177.5° | 179.7° |
| N | C7 | C8 | C9 | 179.4° | 179.8° |
| N | C7 | C8 | H4 | 0.6° | 0.3° |
| O1 | C17 | C14 | C16 | 179.3° | 179.1° |
| O1 | C17 | C14 | C13 | 179.2° | 179.7° |
| O1 | C17 | C16 | C15 | 177.7° | 180.0° |
| O1 | C17 | C16 | H11 | 2.3° | 0.8° |
| O1 | C17 | C14 | H12 | 0.8° | 0.4° |
| C7 | C19 | C11 | C10 | 0.5° | 0.0° |
| C19 | C7 | C8 | C9 | 3.4° | 0.0° |
| C19 | C7 | C8 | H4 | 176.6° | 180.0° |
| C19 | C7 | N | H8 | 12.1° | 33.3° |
| C7 | C19 | C11 | H10 | 179.5° | 180.0° |
| C11 | C19 | C7 | C8 | 1.1° | 0.0° |
| C19 | C11 | C10 | H10 | 180.0° | 180.0° |
| C19 | C11 | C10 | C9 | 2.0° | 0.0° |
| C19 | C11 | C10 | H5 | 178.0° | 180.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 4.8° | 0.1° |
| C7 | C8 | C9 | S | 179.1° | 180.0° |
| C8 | C7 | N | H8 | 172.0° | 146.4° |
| C17 | C14 | C13 | H12 | 180.0° | 179.9° |
| C17 | C14 | C13 | C12 | 0.6° | 0.0° |
| C14 | C17 | C16 | C15 | 2.9° | 0.8° |
| C17 | C14 | C13 | H6 | 179.4° | 179.7° |
| C14 | C17 | C16 | H11 | 177.1° | 179.9° |
| C13 | C14 | C17 | C16 | 1.5° | 0.6° |
| C14 | C13 | C12 | H6 | 180.0° | 179.7° |
| C14 | C13 | C12 | C15 | 1.3° | 0.3° |
| C14 | C13 | C12 | N1 | 179.4° | 179.8° |
| C17 | C16 | C15 | H11 | 180.0° | 179.3° |
| C17 | C16 | C15 | C12 | 2.2° | 0.5° |
| C17 | C16 | C15 | H7 | 177.8° | 179.5° |
| C16 | C17 | C14 | H12 | 178.5° | 179.6° |
| C11 | C10 | C9 | C8 | 3.9° | 0.1° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | S | 178.3° | 180.0° |
| C8 | C9 | C10 | S | 174.4° | 180.0° |
| C8 | C9 | S | N1 | 115.4° | 95.2° |
| C8 | C9 | S | O2 | 7.3° | 18.4° |
| C8 | C9 | S | O3 | 122.5° | 151.3° |
| C8 | C9 | C10 | H5 | 176.0° | 180.0° |
| C13 | C12 | C15 | C16 | 0.1° | 0.1° |
| C13 | C12 | C15 | N1 | 178.2° | 179.9° |
| C13 | C12 | N1 | S | 2.0° | 134.7° |
| C13 | C12 | N1 | H1 | 124.3° | 45.0° |
| C13 | C12 | C15 | H7 | 179.9° | 179.9° |
| C12 | C13 | C14 | H12 | 179.4° | 179.9° |
| C16 | C15 | C12 | H7 | 180.0° | 180.0° |
| C16 | C15 | C12 | N1 | 178.2° | 180.0° |
| C10 | C9 | S | N1 | 70.6° | 84.8° |
| C10 | C9 | S | O2 | 166.7° | 161.6° |
| C10 | C9 | S | O3 | 51.5° | 28.7° |
| C10 | C9 | C8 | H4 | 175.2° | 180.0° |
| C9 | C10 | C11 | H10 | 178.0° | 179.9° |
| C9 | S | N1 | C12 | 65.1° | 62.9° |
| C9 | S | N1 | O2 | 119.6° | 113.6° |
| C9 | S | N1 | O3 | 111.7° | 113.5° |
| C9 | S | O2 | O3 | 108.5° | 123.0° |
| C9 | S | N1 | H1 | 57.2° | 116.8° |
| S | C9 | C8 | H4 | 0.9° | 0.0° |
| S | C9 | C10 | H5 | 1.7° | 0.0° |
| C15 | C12 | N1 | S | 176.1° | 45.4° |
| C15 | C12 | N1 | H1 | 53.8° | 134.8° |
| C15 | C12 | C13 | H6 | 178.7° | 180.0° |
| C12 | C15 | C16 | H11 | 177.8° | 179.8° |
| C12 | N1 | S | H1 | 122.3° | 179.7° |
| C12 | N1 | S | O2 | 54.5° | 50.6° |
| C12 | N1 | S | O3 | 176.8° | 176.5° |
| N1 | C12 | C13 | H6 | 0.7° | 0.1° |
| N1 | C12 | C15 | H7 | 1.8° | 0.0° |
| N1 | S | O2 | O3 | 131.8° | 122.9° |
| O2 | S | N1 | H1 | 176.8° | 129.6° |
| O3 | S | N1 | H1 | 54.5° | 3.3° |
| H5 | C10 | C11 | H10 | 2.0° | 0.0° |
| H6 | C13 | C14 | H12 | 0.6° | 0.2° |
| H7 | C15 | C16 | H11 | 2.2° | 0.2° |
