79A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C11 | sing | 1.40Å | 1.33Å | |
| F2 | C11 | sing | 1.40Å | 1.31Å | |
| C11 | C15 | sing | 1.54Å | 1.53Å | |
| C11 | C12 | sing | 1.54Å | 1.55Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | sing | 1.36Å | 1.36Å | |
| O1 | C1 | sing | 1.36Å | 1.37Å | |
| C12 | O4 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C1 | doub | 1.39Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| F1 | C10 | sing | 1.35Å | 1.36Å | |
| C10 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C17 | sing | 1.43Å | 1.30Å | |
| C2 | C3 | doub | 1.38Å | 1.44Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.66Å | |
| C17 | N1 | trip | 1.14Å | 1.18Å | |
| S1 | C16 | sing | 1.81Å | 1.63Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| O4 | H7 | sing | 0.97Å | 0.95Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C11 | F2 | 107.6° | 110.9° |
| F3 | C11 | C15 | 108.9° | 110.8° |
| F3 | C11 | C12 | 116.9° | 110.8° |
| F2 | C11 | C15 | 108.6° | 110.8° |
| F2 | C11 | C12 | 109.8° | 110.8° |
| C15 | C11 | C12 | 104.7° | 102.4° |
| C11 | C15 | C14 | 101.1° | 105.1° |
| C11 | C15 | H4 | 111.5° | 110.3° |
| C11 | C15 | H5 | 111.6° | 110.4° |
| C11 | C12 | O4 | 109.5° | 110.3° |
| C11 | C12 | C13 | 104.9° | 105.2° |
| C11 | C12 | H6 | 110.5° | 110.3° |
| C15 | C14 | C1 | 128.0° | 130.4° |
| C15 | C14 | C13 | 113.6° | 109.8° |
| C14 | C15 | H4 | 111.5° | 110.4° |
| C14 | C15 | H5 | 111.5° | 110.2° |
| C8 | O1 | C1 | 116.1° | 118.0° |
| O1 | C8 | C9 | 124.3° | 120.0° |
| O1 | C8 | C7 | 113.7° | 120.0° |
| O1 | C1 | C14 | 111.3° | 120.0° |
| O1 | C1 | C2 | 124.9° | 120.0° |
| O4 | C12 | C13 | 107.7° | 110.3° |
| O4 | C12 | H6 | 112.5° | 110.3° |
| C12 | O4 | H7 | 109.5° | 114.0° |
| C12 | C13 | C14 | 107.6° | 109.8° |
| C12 | C13 | C4 | 132.1° | 130.3° |
| C13 | C12 | H6 | 111.5° | 110.4° |
| C8 | C9 | C10 | 118.7° | 120.2° |
| C9 | C8 | C7 | 121.8° | 120.1° |
| C8 | C9 | H2 | 120.6° | 119.9° |
| C9 | C10 | F1 | 122.0° | 119.9° |
| C9 | C10 | C5 | 118.7° | 120.1° |
| C10 | C9 | H2 | 120.6° | 119.9° |
| C1 | C14 | C13 | 118.3° | 119.8° |
| C14 | C1 | C2 | 123.8° | 120.1° |
| C14 | C13 | C4 | 120.3° | 119.9° |
| C8 | C7 | C6 | 119.1° | 119.8° |
| C8 | C7 | H1 | 120.5° | 120.1° |
| F1 | C10 | C5 | 119.2° | 120.0° |
| C10 | C5 | C6 | 122.5° | 119.9° |
| C10 | C5 | H3 | 118.7° | 120.0° |
| C1 | C2 | C3 | 118.1° | 119.9° |
| C1 | C2 | H12 | 120.9° | 120.1° |
| C13 | C4 | C3 | 122.1° | 120.3° |
| C13 | C4 | S1 | 119.8° | 119.9° |
| C7 | C6 | C5 | 119.0° | 119.8° |
| C7 | C6 | C17 | 121.8° | 120.1° |
| C6 | C7 | H1 | 120.5° | 120.1° |
| C5 | C6 | C17 | 119.2° | 120.1° |
| C6 | C5 | H3 | 118.7° | 120.1° |
| C6 | C17 | N1 | 177.1° | 180.0° |
| C2 | C3 | C4 | 117.3° | 120.0° |
| C2 | C3 | H11 | 121.4° | 120.0° |
| C3 | C2 | H12 | 120.9° | 120.0° |
| O2 | S1 | C4 | 103.7° | 104.3° |
| O2 | S1 | C16 | 116.2° | 110.6° |
| O2 | S1 | O3 | 113.2° | 121.0° |
| C3 | C4 | S1 | 118.1° | 119.8° |
| C4 | C3 | H11 | 121.4° | 120.0° |
| C4 | S1 | C16 | 99.9° | 104.5° |
| C4 | S1 | O3 | 103.4° | 104.2° |
| C16 | S1 | O3 | 117.3° | 110.6° |
| S1 | C16 | H8 | 109.5° | 109.4° |
| S1 | C16 | H9 | 109.5° | 109.4° |
| S1 | C16 | H10 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 110.3° |
| H8 | C16 | H9 | 109.4° | 109.5° |
| H8 | C16 | H10 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C11 | F2 | C15 | 117.7° | 123.5° |
| F3 | C11 | F2 | C12 | 128.3° | 123.5° |
| F3 | C11 | C15 | C12 | 125.8° | 118.2° |
| F3 | C11 | C15 | C14 | 151.9° | 91.9° |
| F3 | C11 | C12 | O4 | 33.5° | 27.1° |
| F3 | C11 | C12 | C13 | 148.8° | 91.9° |
| F3 | C11 | C15 | H4 | 33.3° | 149.2° |
| F3 | C11 | C15 | H5 | 89.5° | 27.0° |
| F3 | C11 | C12 | H6 | 90.9° | 149.1° |
| F2 | C11 | C15 | C12 | 117.3° | 118.2° |
| F2 | C11 | C15 | C14 | 91.2° | 144.6° |
| F2 | C11 | C12 | O4 | 156.5° | 96.5° |
| F2 | C11 | C12 | C13 | 88.2° | 144.6° |
| F2 | C11 | C15 | H4 | 150.2° | 25.6° |
| F2 | C11 | C15 | H5 | 27.5° | 96.5° |
| F2 | C11 | C12 | H6 | 32.0° | 25.6° |
| C11 | C15 | C14 | H4 | 118.6° | 119.0° |
| C11 | C15 | C14 | H5 | 118.7° | 119.0° |
| C15 | C11 | C12 | O4 | 87.1° | 145.3° |
| C15 | C11 | C12 | C13 | 28.2° | 26.3° |
| C11 | C15 | C14 | C1 | 160.2° | 162.8° |
| C11 | C15 | C14 | C13 | 16.2° | 17.3° |
| C11 | C15 | H4 | H5 | 123.9° | 122.2° |
| C15 | C11 | C12 | H6 | 148.5° | 92.7° |
| C12 | C11 | C15 | C14 | 26.1° | 26.4° |
| C11 | C12 | O4 | C13 | 113.5° | 115.8° |
| C11 | C12 | O4 | H6 | 123.3° | 122.1° |
| C11 | C12 | C13 | H6 | 119.6° | 118.9° |
| C11 | C12 | C13 | C14 | 18.4° | 17.1° |
| C11 | C12 | C13 | C4 | 161.5° | 162.8° |
| C12 | C11 | C15 | H4 | 92.5° | 92.6° |
| C12 | C11 | C15 | H5 | 144.7° | 145.2° |
| C11 | C12 | O4 | H7 | 180.0° | 61.5° |
| C15 | C14 | C1 | O1 | 0.5° | 0.0° |
| C15 | C14 | C13 | C12 | 1.4° | 0.1° |
| C15 | C14 | C1 | C13 | 176.2° | 179.9° |
| C15 | C14 | C1 | C2 | 179.6° | 179.8° |
| C15 | C14 | C13 | C4 | 178.5° | 180.0° |
| C14 | C15 | H4 | H5 | 123.9° | 122.0° |
| O1 | C8 | C9 | C7 | 175.2° | 179.9° |
| O1 | C8 | C9 | C10 | 178.3° | 180.0° |
| C8 | O1 | C1 | C14 | 178.9° | 173.5° |
| C8 | O1 | C1 | C2 | 1.2° | 6.3° |
| O1 | C8 | C7 | C6 | 178.2° | 180.0° |
| O1 | C8 | C7 | H1 | 1.8° | 0.1° |
| O1 | C8 | C9 | H2 | 1.7° | 0.1° |
| C1 | O1 | C8 | C9 | 97.8° | 112.4° |
| O1 | C1 | C14 | C2 | 179.9° | 179.8° |
| O1 | C1 | C14 | C13 | 176.7° | 180.0° |
| C1 | O1 | C8 | C7 | 86.6° | 67.5° |
| O1 | C1 | C2 | C3 | 177.7° | 179.7° |
| O1 | C1 | C2 | H12 | 2.2° | 0.1° |
| O4 | C12 | C13 | H6 | 123.8° | 122.1° |
| O4 | C12 | C13 | C14 | 98.1° | 136.1° |
| O4 | C12 | C13 | C4 | 81.9° | 43.9° |
| C12 | C13 | C14 | C1 | 178.2° | 180.0° |
| C12 | C13 | C14 | C4 | 179.9° | 180.0° |
| C12 | C13 | C4 | C3 | 179.3° | 180.0° |
| C12 | C13 | C4 | S1 | 1.4° | 0.1° |
| C13 | C12 | O4 | H7 | 66.5° | 177.3° |
| C8 | C9 | C10 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | F1 | 177.8° | 180.0° |
| C8 | C9 | C10 | C5 | 2.0° | 0.3° |
| C9 | C8 | C7 | C6 | 2.5° | 0.0° |
| C9 | C8 | C7 | H1 | 177.5° | 180.0° |
| C10 | C9 | C8 | C7 | 3.1° | 0.1° |
| C9 | C10 | F1 | C5 | 179.8° | 179.7° |
| C9 | C10 | C5 | C6 | 0.5° | 0.6° |
| C9 | C10 | C5 | H3 | 179.5° | 180.0° |
| C1 | C14 | C13 | C4 | 1.7° | 0.0° |
| C14 | C1 | C2 | C3 | 2.4° | 0.5° |
| C1 | C14 | C15 | H4 | 81.2° | 78.2° |
| C1 | C14 | C15 | H5 | 41.5° | 43.9° |
| C14 | C1 | C2 | H12 | 177.7° | 179.6° |
| C13 | C14 | C1 | C2 | 3.4° | 0.3° |
| C14 | C13 | C4 | C3 | 0.8° | 0.1° |
| C14 | C13 | C4 | S1 | 178.6° | 180.0° |
| C13 | C14 | C15 | H4 | 102.4° | 101.7° |
| C13 | C14 | C15 | H5 | 134.9° | 136.2° |
| C14 | C13 | C12 | H6 | 138.0° | 101.8° |
| C8 | C7 | C6 | H1 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.9° | 0.3° |
| C8 | C7 | C6 | C17 | 179.0° | 180.0° |
| C7 | C8 | C9 | H2 | 176.9° | 180.0° |
| F1 | C10 | C5 | C6 | 179.3° | 179.7° |
| F1 | C10 | C9 | H2 | 2.2° | 0.0° |
| F1 | C10 | C5 | H3 | 0.6° | 0.4° |
| C10 | C5 | C6 | C7 | 0.1° | 0.6° |
| C10 | C5 | C6 | H3 | 180.0° | 179.3° |
| C10 | C5 | C6 | C17 | 178.1° | 179.7° |
| C5 | C10 | C9 | H2 | 178.0° | 179.7° |
| C1 | C2 | C3 | H12 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C1 | C2 | C3 | H11 | 179.7° | 179.7° |
| C13 | C4 | C3 | C2 | 1.8° | 0.3° |
| C13 | C4 | S1 | O2 | 48.2° | 178.9° |
| C13 | C4 | C3 | S1 | 177.9° | 179.9° |
| C13 | C4 | S1 | C16 | 72.0° | 64.9° |
| C13 | C4 | S1 | O3 | 166.6° | 51.1° |
| C4 | C13 | C12 | H6 | 41.9° | 78.3° |
| C13 | C4 | C3 | H11 | 178.2° | 180.0° |
| C7 | C6 | C5 | C17 | 178.2° | 179.7° |
| C7 | C6 | C17 | N1 | 31.7° | 37.6° |
| C7 | C6 | C5 | H3 | 179.8° | 179.9° |
| C5 | C6 | C17 | N1 | 150.2° | 142.1° |
| C5 | C6 | C7 | H1 | 179.2° | 179.8° |
| C17 | C6 | C7 | H1 | 1.0° | 0.0° |
| C17 | C6 | C5 | H3 | 2.0° | 0.3° |
| C2 | C3 | C4 | H11 | 180.0° | 179.7° |
| C2 | C3 | C4 | S1 | 179.7° | 179.8° |
| O2 | S1 | C4 | C3 | 133.9° | 1.1° |
| O2 | S1 | C4 | C16 | 120.2° | 116.1° |
| O2 | S1 | C4 | O3 | 118.4° | 127.8° |
| O2 | S1 | C16 | O3 | 138.5° | 136.7° |
| O2 | S1 | C16 | H8 | 180.0° | 171.7° |
| O2 | S1 | C16 | H9 | 60.0° | 68.4° |
| O2 | S1 | C16 | H10 | 60.0° | 51.7° |
| C3 | C4 | S1 | C16 | 105.9° | 115.0° |
| C3 | C4 | S1 | O3 | 15.5° | 128.9° |
| C4 | C3 | C2 | H12 | 179.7° | 179.6° |
| C4 | S1 | C16 | O3 | 110.8° | 111.6° |
| C4 | S1 | C16 | H8 | 69.3° | 60.0° |
| C4 | S1 | C16 | H9 | 170.7° | 180.0° |
| C4 | S1 | C16 | H10 | 50.7° | 60.0° |
| S1 | C4 | C3 | H11 | 0.4° | 0.0° |
| S1 | C16 | H8 | H9 | 120.0° | 119.9° |
| S1 | C16 | H8 | H10 | 120.0° | 120.0° |
| S1 | C16 | H9 | H10 | 120.0° | 120.0° |
| O3 | S1 | C16 | H8 | 41.5° | 51.6° |
| O3 | S1 | C16 | H9 | 78.5° | 68.4° |
| O3 | S1 | C16 | H10 | 161.5° | 171.6° |
| H6 | C12 | O4 | H7 | 56.7° | 60.6° |
| H8 | C16 | H9 | H10 | 120.0° | 120.0° |
| H11 | C3 | C2 | H12 | 0.3° | 0.1° |
