8KX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F02 | C | sing | 1.40Å | 1.32Å | |
| F01 | C | sing | 1.40Å | 1.35Å | |
| C | F | sing | 1.40Å | 1.34Å | |
| C | C18 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N | sing | 1.40Å | 1.44Å | |
| N | S | sing | 1.66Å | 1.65Å | |
| O05 | S | doub | 1.42Å | 1.44Å | |
| S | C12 | sing | 1.76Å | 1.75Å | |
| S | O | doub | 1.42Å | 1.44Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C08 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| O02 | C07 | doub | 1.22Å | 1.22Å | |
| O04 | C13 | sing | 1.36Å | 1.41Å | |
| C13 | C14 | doub | 1.40Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.43Å | |
| C08 | C09 | doub | 1.41Å | 1.38Å | Aromatic |
| C07 | C04 | sing | 1.48Å | 1.43Å | |
| C09 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | C10 | sing | 1.48Å | 1.42Å | |
| C14 | O03 | sing | 1.36Å | 1.41Å | |
| C04 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.36Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C05 | sing | 1.48Å | 1.41Å | |
| C10 | O01 | doub | 1.22Å | 1.22Å | |
| C05 | C06 | doub | 1.39Å | 1.42Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| O03 | H7 | sing | 0.97Å | 0.95Å | |
| O04 | H8 | sing | 0.97Å | 0.95Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F02 | C | F01 | 105.7° | 109.5° |
| F02 | C | F | 106.1° | 109.5° |
| F02 | C | C18 | 113.6° | 109.5° |
| F01 | C | F | 114.9° | 109.4° |
| F01 | C | C18 | 110.1° | 109.5° |
| F | C | C18 | 106.4° | 109.4° |
| C | C18 | C17 | 117.7° | 119.9° |
| C | C18 | C19 | 121.7° | 119.9° |
| C18 | C17 | C16 | 119.5° | 120.1° |
| C17 | C18 | C19 | 120.5° | 120.2° |
| C18 | C17 | H10 | 120.3° | 120.0° |
| C17 | C16 | C15 | 120.9° | 119.9° |
| C17 | C16 | H9 | 119.6° | 120.0° |
| C16 | C17 | H10 | 120.3° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.1° |
| C18 | C19 | H11 | 120.0° | 120.0° |
| C16 | C15 | C20 | 119.7° | 119.8° |
| C16 | C15 | N | 117.5° | 120.1° |
| C15 | C16 | H9 | 119.6° | 120.1° |
| C19 | C20 | C15 | 119.5° | 119.9° |
| C20 | C19 | H11 | 120.0° | 120.0° |
| C19 | C20 | H12 | 120.3° | 120.0° |
| C20 | C15 | N | 122.8° | 120.1° |
| C15 | C20 | H12 | 120.3° | 120.0° |
| C15 | N | S | 118.7° | 120.0° |
| C15 | N | H1 | 107.1° | 120.0° |
| N | S | O05 | 113.8° | 106.4° |
| N | S | C12 | 101.1° | 107.2° |
| N | S | O | 112.5° | 106.4° |
| S | N | H1 | 107.1° | 119.9° |
| O05 | S | C12 | 113.5° | 106.4° |
| O05 | S | O | 104.1° | 123.1° |
| C12 | S | O | 112.3° | 106.4° |
| S | C12 | C11 | 125.0° | 119.7° |
| S | C12 | C13 | 112.3° | 119.8° |
| C12 | C11 | C08 | 117.1° | 120.1° |
| C11 | C12 | C13 | 122.7° | 120.5° |
| C12 | C11 | H6 | 121.4° | 119.9° |
| C11 | C08 | C07 | 121.1° | 120.5° |
| C11 | C08 | C09 | 119.6° | 119.8° |
| C08 | C11 | H6 | 121.4° | 120.0° |
| C12 | C13 | O04 | 119.9° | 119.8° |
| C12 | C13 | C14 | 120.2° | 120.3° |
| O02 | C07 | C08 | 120.2° | 120.4° |
| O02 | C07 | C04 | 120.7° | 120.4° |
| O04 | C13 | C14 | 119.9° | 119.9° |
| C13 | O04 | H8 | 109.5° | 114.0° |
| C13 | C14 | C09 | 118.4° | 119.6° |
| C13 | C14 | O03 | 119.5° | 120.2° |
| C07 | C08 | C09 | 119.3° | 119.6° |
| C08 | C07 | C04 | 119.1° | 119.2° |
| C08 | C09 | C14 | 121.9° | 119.7° |
| C08 | C09 | C10 | 120.7° | 119.7° |
| C07 | C04 | C03 | 121.2° | 120.6° |
| C07 | C04 | C05 | 120.9° | 119.7° |
| C14 | C09 | C10 | 117.4° | 120.6° |
| C09 | C14 | O03 | 122.0° | 120.2° |
| C09 | C10 | C05 | 120.0° | 119.2° |
| C09 | C10 | O01 | 120.5° | 120.4° |
| C14 | O03 | H7 | 109.5° | 114.0° |
| C03 | C04 | C05 | 117.9° | 119.8° |
| C04 | C03 | C02 | 120.3° | 119.8° |
| C04 | C03 | H4 | 119.9° | 120.1° |
| C04 | C05 | C10 | 120.0° | 119.7° |
| C04 | C05 | C06 | 121.9° | 119.7° |
| C03 | C02 | C01 | 120.8° | 120.4° |
| C03 | C02 | H3 | 119.6° | 119.8° |
| C02 | C03 | H4 | 119.9° | 120.1° |
| C05 | C10 | O01 | 119.5° | 120.4° |
| C10 | C05 | C06 | 118.1° | 120.6° |
| C05 | C06 | C01 | 120.1° | 119.8° |
| C05 | C06 | H5 | 120.0° | 120.1° |
| C02 | C01 | C06 | 119.0° | 120.5° |
| C02 | C01 | H2 | 120.5° | 119.7° |
| C01 | C02 | H3 | 119.6° | 119.8° |
| C06 | C01 | H2 | 120.5° | 119.8° |
| C01 | C06 | H5 | 119.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F02 | C | F01 | F | 116.7° | 120.0° |
| F02 | C | F01 | C18 | 123.1° | 120.1° |
| F02 | C | F | C18 | 121.3° | 120.0° |
| F02 | C | C18 | C17 | 103.9° | 29.9° |
| F02 | C | C18 | C19 | 77.5° | 150.0° |
| F01 | C | F | C18 | 122.2° | 119.9° |
| F01 | C | C18 | C17 | 14.5° | 150.0° |
| F01 | C | C18 | C19 | 164.1° | 29.9° |
| F | C | C18 | C17 | 139.7° | 90.1° |
| F | C | C18 | C19 | 38.9° | 90.0° |
| C | C18 | C17 | C19 | 178.6° | 179.9° |
| C | C18 | C17 | C16 | 179.3° | 179.9° |
| C | C18 | C19 | C20 | 179.2° | 179.9° |
| C | C18 | C17 | H10 | 0.7° | 0.1° |
| C | C18 | C19 | H11 | 0.7° | 0.1° |
| C18 | C17 | C16 | H10 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C18 | C17 | C16 | H9 | 179.9° | 180.0° |
| C17 | C18 | C19 | H11 | 179.3° | 180.0° |
| C16 | C17 | C18 | C19 | 0.7° | 0.0° |
| C17 | C16 | C15 | H9 | 180.0° | 179.9° |
| C17 | C16 | C15 | C20 | 0.8° | 0.0° |
| C17 | C16 | C15 | N | 179.4° | 179.7° |
| C18 | C19 | C20 | H11 | 180.0° | 180.0° |
| C18 | C19 | C20 | C15 | 0.1° | 0.0° |
| C19 | C18 | C17 | H10 | 179.4° | 180.0° |
| C18 | C19 | C20 | H12 | 179.9° | 179.7° |
| C16 | C15 | C20 | C19 | 0.8° | 0.0° |
| C16 | C15 | C20 | N | 179.8° | 179.7° |
| C16 | C15 | N | S | 53.8° | 45.8° |
| C16 | C15 | N | H1 | 175.1° | 134.5° |
| C15 | C16 | C17 | H10 | 179.9° | 180.0° |
| C16 | C15 | C20 | H12 | 179.2° | 179.7° |
| C19 | C20 | C15 | H12 | 180.0° | 179.7° |
| C19 | C20 | C15 | N | 179.5° | 179.7° |
| C20 | C15 | N | S | 126.0° | 133.9° |
| C20 | C15 | N | H1 | 4.7° | 45.8° |
| C20 | C15 | C16 | H9 | 179.2° | 179.9° |
| C15 | C20 | C19 | H11 | 180.0° | 180.0° |
| C15 | N | S | H1 | 121.3° | 179.7° |
| C15 | N | S | O05 | 75.8° | 51.9° |
| C15 | N | S | C12 | 46.2° | 61.6° |
| C15 | N | S | O | 166.2° | 175.1° |
| N | C15 | C16 | H9 | 0.6° | 0.3° |
| N | C15 | C20 | H12 | 0.5° | 0.0° |
| N | S | O05 | C12 | 114.9° | 114.1° |
| N | S | O05 | O | 122.8° | 123.0° |
| N | S | C12 | O | 120.1° | 113.6° |
| N | S | C12 | C11 | 126.2° | 115.6° |
| N | S | C12 | C13 | 51.5° | 64.4° |
| O05 | S | C12 | O | 117.7° | 132.9° |
| O05 | S | C12 | C11 | 4.0° | 2.0° |
| O05 | S | C12 | C13 | 173.7° | 178.0° |
| O05 | S | N | H1 | 162.9° | 128.3° |
| S | C12 | C11 | C13 | 177.5° | 180.0° |
| S | C12 | C11 | C08 | 178.8° | 179.9° |
| S | C12 | C13 | O04 | 1.4° | 0.1° |
| S | C12 | C13 | C14 | 178.8° | 179.9° |
| C12 | S | N | H1 | 75.1° | 118.1° |
| S | C12 | C11 | H6 | 1.3° | 0.0° |
| O | S | C12 | C11 | 113.7° | 130.8° |
| O | S | C12 | C13 | 68.6° | 49.1° |
| O | S | N | H1 | 44.9° | 4.6° |
| C12 | C11 | C08 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | O04 | 179.1° | 180.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.0° |
| C12 | C11 | C08 | C07 | 179.2° | 180.0° |
| C12 | C11 | C08 | C09 | 0.9° | 0.1° |
| C08 | C11 | C12 | C13 | 1.3° | 0.0° |
| C11 | C08 | C07 | O02 | 0.3° | 13.8° |
| C11 | C08 | C07 | C09 | 179.9° | 180.0° |
| C11 | C08 | C07 | C04 | 179.7° | 166.2° |
| C11 | C08 | C09 | C14 | 0.4° | 0.1° |
| C11 | C08 | C09 | C10 | 179.9° | 179.9° |
| C12 | C13 | O04 | C14 | 179.8° | 180.0° |
| C12 | C13 | C14 | C09 | 0.4° | 0.0° |
| C12 | C13 | C14 | O03 | 179.4° | 180.0° |
| C13 | C12 | C11 | H6 | 178.7° | 179.9° |
| C12 | C13 | O04 | H8 | 23.4° | 95.2° |
| O02 | C07 | C08 | C04 | 180.0° | 180.0° |
| O02 | C07 | C08 | C09 | 179.8° | 166.2° |
| O02 | C07 | C04 | C03 | 0.4° | 13.7° |
| O02 | C07 | C04 | C05 | 179.4° | 166.4° |
| O04 | C13 | C14 | C09 | 179.8° | 180.0° |
| O04 | C13 | C14 | O03 | 0.4° | 0.0° |
| C13 | C14 | C09 | C08 | 0.1° | 0.1° |
| C13 | C14 | C09 | O03 | 179.8° | 180.0° |
| C13 | C14 | C09 | C10 | 179.6° | 179.9° |
| C13 | C14 | O03 | H7 | 179.7° | 90.0° |
| C14 | C13 | O04 | H8 | 156.3° | 84.8° |
| C07 | C08 | C09 | C14 | 179.7° | 179.9° |
| C07 | C08 | C09 | C10 | 0.2° | 0.1° |
| C08 | C07 | C04 | C03 | 179.5° | 166.3° |
| C08 | C07 | C04 | C05 | 0.6° | 13.6° |
| C07 | C08 | C11 | H6 | 0.8° | 0.1° |
| C09 | C08 | C07 | C04 | 0.2° | 13.8° |
| C08 | C09 | C14 | C10 | 179.5° | 180.0° |
| C08 | C09 | C14 | O03 | 179.7° | 179.9° |
| C08 | C09 | C10 | C05 | 0.3° | 13.7° |
| C08 | C09 | C10 | O01 | 179.6° | 166.4° |
| C09 | C08 | C11 | H6 | 179.1° | 179.9° |
| C07 | C04 | C03 | C05 | 179.8° | 179.9° |
| C07 | C04 | C03 | C02 | 179.0° | 179.9° |
| C07 | C04 | C05 | C10 | 0.6° | 0.2° |
| C07 | C04 | C05 | C06 | 179.8° | 179.9° |
| C07 | C04 | C03 | H4 | 1.0° | 0.0° |
| C14 | C09 | C10 | C05 | 179.8° | 166.3° |
| C14 | C09 | C10 | O01 | 0.1° | 13.7° |
| C09 | C14 | O03 | H7 | 0.1° | 90.0° |
| C10 | C09 | C14 | O03 | 0.1° | 0.1° |
| C09 | C10 | C05 | C04 | 0.1° | 13.8° |
| C09 | C10 | C05 | O01 | 179.9° | 180.0° |
| C09 | C10 | C05 | C06 | 179.4° | 166.5° |
| C04 | C03 | C02 | H4 | 180.0° | 179.9° |
| C03 | C04 | C05 | C10 | 179.6° | 179.9° |
| C03 | C04 | C05 | C06 | 0.4° | 0.2° |
| C04 | C03 | C02 | C01 | 0.8° | 0.0° |
| C04 | C03 | C02 | H3 | 179.2° | 180.0° |
| C05 | C04 | C03 | C02 | 0.8° | 0.1° |
| C04 | C05 | C10 | C06 | 179.2° | 179.7° |
| C04 | C05 | C10 | O01 | 180.0° | 166.2° |
| C04 | C05 | C06 | C01 | 1.6° | 0.5° |
| C05 | C04 | C03 | H4 | 179.2° | 180.0° |
| C04 | C05 | C06 | H5 | 178.5° | 180.0° |
| C03 | C02 | C01 | H3 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.4° | 0.3° |
| C03 | C02 | C01 | H2 | 179.6° | 180.0° |
| C10 | C05 | C06 | C01 | 179.2° | 179.8° |
| C10 | C05 | C06 | H5 | 0.8° | 0.3° |
| O01 | C10 | C05 | C06 | 0.7° | 13.5° |
| C05 | C06 | C01 | C02 | 1.5° | 0.6° |
| C05 | C06 | C01 | H5 | 180.0° | 179.5° |
| C05 | C06 | C01 | H2 | 178.5° | 179.8° |
| C02 | C01 | C06 | H2 | 180.0° | 179.7° |
| C01 | C02 | C03 | H4 | 179.2° | 179.9° |
| C02 | C01 | C06 | H5 | 178.5° | 180.0° |
| C06 | C01 | C02 | H3 | 179.6° | 179.7° |
| H2 | C01 | C02 | H3 | 0.4° | 0.0° |
| H2 | C01 | C06 | H5 | 1.5° | 0.3° |
| H3 | C02 | C03 | H4 | 0.8° | 0.1° |
| H9 | C16 | C17 | H10 | 0.1° | 0.1° |
| H11 | C19 | C20 | H12 | 0.0° | 0.3° |
