6YF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | N6 | sing | 1.40Å | 1.42Å | |
| C5 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N6 | S7 | sing | 1.66Å | 1.69Å | |
| S7 | O8 | doub | 1.42Å | 1.44Å | |
| S7 | O9 | doub | 1.42Å | 1.45Å | |
| S7 | C10 | sing | 1.81Å | 1.86Å | |
| C10 | F11 | sing | 1.40Å | 1.42Å | |
| C10 | F12 | sing | 1.40Å | 1.40Å | |
| C10 | F13 | sing | 1.40Å | 1.41Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.39Å | |
| C15 | C18 | sing | 1.39Å | 1.43Å | Aromatic |
| O16 | C17 | sing | 1.43Å | 1.45Å | |
| C18 | O19 | sing | 1.36Å | 1.39Å | |
| O19 | C20 | sing | 1.36Å | 1.38Å | |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.43Å | 1.43Å | |
| C23 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | N25 | trip | 1.14Å | 1.16Å | |
| C26 | CL | sing | 1.74Å | 1.75Å | |
| C26 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 120.4° | 117.0° |
| O2 | C1 | H11C | 109.5° | 109.5° |
| O2 | C1 | H12C | 109.5° | 109.5° |
| O2 | C1 | H13C | 109.4° | 109.4° |
| O2 | C3 | C4 | 117.8° | 120.1° |
| O2 | C3 | C18 | 122.0° | 120.0° |
| C4 | C3 | C18 | 120.2° | 119.9° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | H4 | 120.2° | 119.9° |
| C3 | C18 | C15 | 118.8° | 120.0° |
| C3 | C18 | O19 | 121.3° | 120.0° |
| C4 | C5 | N6 | 120.9° | 120.0° |
| C4 | C5 | C14 | 120.2° | 120.1° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| N6 | C5 | C14 | 118.9° | 120.0° |
| C5 | N6 | S7 | 122.9° | 120.0° |
| C5 | N6 | H6 | 106.0° | 119.9° |
| C5 | C14 | C15 | 121.2° | 120.0° |
| C5 | C14 | H14 | 119.4° | 120.0° |
| N6 | S7 | O8 | 101.5° | 104.3° |
| N6 | S7 | O9 | 109.5° | 104.3° |
| N6 | S7 | C10 | 99.5° | 104.4° |
| S7 | N6 | H6 | 106.0° | 120.0° |
| O8 | S7 | O9 | 117.0° | 121.1° |
| O8 | S7 | C10 | 112.6° | 110.6° |
| O9 | S7 | C10 | 114.3° | 110.5° |
| S7 | C10 | F11 | 115.7° | 109.4° |
| S7 | C10 | F12 | 108.8° | 109.5° |
| S7 | C10 | F13 | 109.9° | 109.5° |
| F11 | C10 | F12 | 106.7° | 109.5° |
| F11 | C10 | F13 | 106.4° | 109.5° |
| F12 | C10 | F13 | 109.1° | 109.5° |
| C14 | C15 | O16 | 115.4° | 120.0° |
| C14 | C15 | C18 | 119.9° | 120.0° |
| C15 | C14 | H14 | 119.4° | 120.0° |
| O16 | C15 | C18 | 124.6° | 120.0° |
| C15 | O16 | C17 | 121.7° | 117.0° |
| C15 | C18 | O19 | 119.8° | 120.0° |
| O16 | C17 | H171 | 109.5° | 109.5° |
| O16 | C17 | H172 | 109.5° | 109.5° |
| O16 | C17 | H173 | 109.5° | 109.5° |
| C18 | O19 | C20 | 125.6° | 118.0° |
| O19 | C20 | C21 | 122.2° | 119.9° |
| O19 | C20 | C28 | 119.5° | 119.9° |
| C21 | C20 | C28 | 118.3° | 120.2° |
| C20 | C21 | C22 | 120.3° | 120.1° |
| C20 | C21 | H21 | 119.8° | 120.0° |
| C20 | C28 | C26 | 121.4° | 120.1° |
| C20 | C28 | H28 | 119.3° | 119.9° |
| C21 | C22 | C23 | 121.0° | 119.9° |
| C22 | C21 | H21 | 119.9° | 119.9° |
| C21 | C22 | H22 | 119.5° | 120.0° |
| C22 | C23 | C24 | 118.9° | 120.1° |
| C22 | C23 | C26 | 120.0° | 119.8° |
| C23 | C22 | H22 | 119.5° | 120.1° |
| C24 | C23 | C26 | 121.1° | 120.0° |
| C23 | C24 | N25 | 175.6° | 179.9° |
| C23 | C26 | CL | 119.0° | 120.1° |
| C23 | C26 | C28 | 119.0° | 119.9° |
| CL | C26 | C28 | 121.9° | 120.1° |
| C26 | C28 | H28 | 119.3° | 120.0° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.4° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 104.4° | 0.0° |
| C1 | O2 | C3 | C18 | 76.4° | 179.7° |
| O2 | C1 | H11C | H12C | 120.0° | 120.0° |
| O2 | C1 | H11C | H13C | 120.0° | 120.0° |
| O2 | C1 | H12C | H13C | 120.0° | 120.0° |
| O2 | C3 | C4 | C18 | 179.2° | 179.7° |
| O2 | C3 | C4 | C5 | 180.0° | 180.0° |
| O2 | C3 | C18 | C15 | 179.3° | 179.8° |
| O2 | C3 | C18 | O19 | 1.9° | 0.0° |
| C3 | O2 | C1 | H11C | 180.0° | 60.0° |
| C3 | O2 | C1 | H12C | 60.0° | 60.0° |
| C3 | O2 | C1 | H13C | 60.0° | 180.0° |
| O2 | C3 | C4 | H4 | 0.0° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | N6 | 178.1° | 180.0° |
| C3 | C4 | C5 | C14 | 0.2° | 0.1° |
| C4 | C3 | C18 | C15 | 1.5° | 0.5° |
| C4 | C3 | C18 | O19 | 178.9° | 179.7° |
| C18 | C3 | C4 | C5 | 0.8° | 0.3° |
| C3 | C18 | C15 | C14 | 1.3° | 0.5° |
| C3 | C18 | C15 | O16 | 179.9° | 179.8° |
| C3 | C18 | C15 | O19 | 177.4° | 179.8° |
| C3 | C18 | O19 | C20 | 118.7° | 90.0° |
| C18 | C3 | C4 | H4 | 179.2° | 179.8° |
| C4 | C5 | N6 | C14 | 177.9° | 179.9° |
| C4 | C5 | N6 | S7 | 168.8° | 133.7° |
| C4 | C5 | C14 | C15 | 0.5° | 0.1° |
| C4 | C5 | N6 | H6 | 69.3° | 46.3° |
| C4 | C5 | C14 | H14 | 179.5° | 180.0° |
| C5 | N6 | S7 | H6 | 121.9° | 179.9° |
| C5 | N6 | S7 | O8 | 18.4° | 54.5° |
| C5 | N6 | S7 | O9 | 105.9° | 177.6° |
| C5 | N6 | S7 | C10 | 133.9° | 61.6° |
| N6 | C5 | C14 | C15 | 178.4° | 180.0° |
| N6 | C5 | C4 | H4 | 1.8° | 0.1° |
| N6 | C5 | C14 | H14 | 1.6° | 0.1° |
| C14 | C5 | N6 | S7 | 13.3° | 46.1° |
| C5 | C14 | C15 | H14 | 180.0° | 179.9° |
| C5 | C14 | C15 | O16 | 179.2° | 179.9° |
| C5 | C14 | C15 | C18 | 0.3° | 0.3° |
| C14 | C5 | C4 | H4 | 179.7° | 180.0° |
| C14 | C5 | N6 | H6 | 108.6° | 133.8° |
| N6 | S7 | O8 | O9 | 119.1° | 116.7° |
| N6 | S7 | O8 | C10 | 105.4° | 111.7° |
| N6 | S7 | O9 | C10 | 110.6° | 111.7° |
| N6 | S7 | C10 | F11 | 108.2° | 65.2° |
| N6 | S7 | C10 | F12 | 131.8° | 174.8° |
| N6 | S7 | C10 | F13 | 12.4° | 54.8° |
| O8 | S7 | O9 | C10 | 134.7° | 131.6° |
| O8 | S7 | C10 | F11 | 1.4° | 46.4° |
| O8 | S7 | C10 | F12 | 121.5° | 73.5° |
| O8 | S7 | C10 | F13 | 119.1° | 166.4° |
| O8 | S7 | N6 | H6 | 140.2° | 125.4° |
| O9 | S7 | C10 | F11 | 135.3° | 176.8° |
| O9 | S7 | C10 | F12 | 15.2° | 63.3° |
| O9 | S7 | C10 | F13 | 104.2° | 56.8° |
| O9 | S7 | N6 | H6 | 15.9° | 2.5° |
| S7 | C10 | F11 | F12 | 121.2° | 119.9° |
| S7 | C10 | F11 | F13 | 122.4° | 120.0° |
| S7 | C10 | F12 | F13 | 119.9° | 120.0° |
| C10 | S7 | N6 | H6 | 104.2° | 118.5° |
| F11 | C10 | F12 | F13 | 114.6° | 120.0° |
| C14 | C15 | O16 | C18 | 178.9° | 179.8° |
| C14 | C15 | O16 | C17 | 72.7° | 0.0° |
| C14 | C15 | C18 | O19 | 178.7° | 179.7° |
| O16 | C15 | C18 | O19 | 2.4° | 0.1° |
| O16 | C15 | C14 | H14 | 0.8° | 0.0° |
| C15 | O16 | C17 | H171 | 180.0° | 180.0° |
| C15 | O16 | C17 | H172 | 60.0° | 60.0° |
| C15 | O16 | C17 | H173 | 60.0° | 60.0° |
| C18 | C15 | O16 | C17 | 108.4° | 179.8° |
| C15 | C18 | O19 | C20 | 63.9° | 89.9° |
| C18 | C15 | C14 | H14 | 179.7° | 179.8° |
| O16 | C17 | H171 | H172 | 120.0° | 120.1° |
| O16 | C17 | H171 | H173 | 120.0° | 120.0° |
| O16 | C17 | H172 | H173 | 120.0° | 120.0° |
| C18 | O19 | C20 | C21 | 1.1° | 180.0° |
| C18 | O19 | C20 | C28 | 179.3° | 0.2° |
| O19 | C20 | C21 | C28 | 178.2° | 179.8° |
| O19 | C20 | C21 | C22 | 177.9° | 180.0° |
| O19 | C20 | C28 | C26 | 178.8° | 179.7° |
| O19 | C20 | C21 | H21 | 2.1° | 0.0° |
| O19 | C20 | C28 | H28 | 1.2° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C28 | C26 | 0.5° | 0.5° |
| C21 | C20 | C28 | H28 | 179.5° | 179.7° |
| C20 | C21 | C22 | H22 | 179.8° | 180.0° |
| C28 | C20 | C21 | C22 | 0.3° | 0.2° |
| C20 | C28 | C26 | C23 | 1.4° | 0.5° |
| C20 | C28 | C26 | CL | 179.1° | 179.8° |
| C20 | C28 | C26 | H28 | 180.0° | 179.8° |
| C28 | C20 | C21 | H21 | 179.7° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 178.2° | 180.0° |
| C21 | C22 | C23 | C26 | 0.7° | 0.0° |
| C22 | C23 | C24 | C26 | 177.5° | 180.0° |
| C22 | C23 | C24 | N25 | 80.4° | 11.4° |
| C22 | C23 | C26 | CL | 179.0° | 180.0° |
| C22 | C23 | C26 | C28 | 1.5° | 0.3° |
| C23 | C22 | C21 | H21 | 179.8° | 180.0° |
| C24 | C23 | C26 | CL | 1.6° | 0.0° |
| C24 | C23 | C26 | C28 | 178.9° | 179.7° |
| C24 | C23 | C22 | H22 | 1.8° | 0.0° |
| C26 | C23 | C24 | N25 | 97.1° | 168.6° |
| C23 | C26 | CL | C28 | 179.5° | 179.7° |
| C23 | C26 | C28 | H28 | 178.6° | 179.7° |
| C26 | C23 | C22 | H22 | 179.3° | 180.0° |
| CL | C26 | C28 | H28 | 0.9° | 0.1° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 119.9° |
| H21 | C21 | C22 | H22 | 0.2° | 0.1° |
