K7S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C17 | sing | 1.51Å | 1.48Å | |
| C11 | N7 | sing | 1.46Å | 1.46Å | |
| O10 | C8 | doub | 1.22Å | 1.24Å | |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.45Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.43Å | |
| N7 | C4 | sing | 1.39Å | 1.42Å | |
| C8 | N9 | sing | 1.35Å | 1.41Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| N9 | C5 | sing | 1.39Å | 1.41Å | |
| C2 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C12 | sing | 1.48Å | 1.46Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | N18 | sing | 1.40Å | 1.43Å | |
| N18 | C20 | sing | 1.35Å | 1.39Å | |
| C20 | O27 | doub | 1.22Å | 1.24Å | |
| C20 | C21 | sing | 1.48Å | 1.49Å | |
| C21 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C25 | C28 | sing | 1.51Å | 1.53Å | |
| F29 | C28 | sing | 1.40Å | 1.34Å | |
| C28 | F31 | sing | 1.40Å | 1.35Å | |
| C28 | F30 | sing | 1.40Å | 1.35Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| N9 | H17 | sing | 0.97Å | 1.00Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C17 | C16 | 117.5° | 120.0° |
| C19 | C17 | C12 | 123.5° | 120.0° |
| C17 | C19 | H9 | 109.5° | 109.5° |
| C17 | C19 | H10 | 109.5° | 109.5° |
| C17 | C19 | H11 | 109.5° | 109.5° |
| C11 | N7 | C8 | 125.7° | 125.8° |
| C11 | N7 | C4 | 125.2° | 125.8° |
| N7 | C11 | H3 | 109.5° | 109.5° |
| N7 | C11 | H4 | 109.5° | 109.5° |
| N7 | C11 | H5 | 109.4° | 109.4° |
| O10 | C8 | N7 | 128.1° | 125.2° |
| O10 | C8 | N9 | 125.4° | 125.2° |
| C16 | C17 | C12 | 118.9° | 120.0° |
| C17 | C16 | C15 | 121.2° | 120.2° |
| C17 | C16 | H8 | 119.4° | 119.9° |
| C17 | C12 | C1 | 123.9° | 120.1° |
| C17 | C12 | C13 | 119.7° | 119.8° |
| C8 | N7 | C4 | 109.1° | 108.4° |
| N7 | C8 | N9 | 106.5° | 109.7° |
| N7 | C4 | C3 | 132.3° | 133.1° |
| N7 | C4 | C5 | 106.5° | 106.8° |
| C8 | N9 | C5 | 109.5° | 108.4° |
| C8 | N9 | H17 | 125.2° | 125.8° |
| C4 | C3 | C2 | 117.5° | 120.0° |
| C3 | C4 | C5 | 121.2° | 120.1° |
| C4 | C3 | H2 | 121.3° | 120.0° |
| C3 | C2 | C1 | 120.3° | 120.1° |
| C3 | C2 | H1 | 119.8° | 120.0° |
| C2 | C3 | H2 | 121.2° | 120.0° |
| C4 | C5 | N9 | 108.3° | 106.8° |
| C4 | C5 | C6 | 121.5° | 120.0° |
| C16 | C15 | C14 | 119.5° | 120.2° |
| C16 | C15 | H7 | 120.3° | 119.9° |
| C15 | C16 | H8 | 119.4° | 119.9° |
| N9 | C5 | C6 | 130.2° | 133.3° |
| C5 | N9 | H17 | 125.2° | 125.8° |
| C2 | C1 | C6 | 122.1° | 120.0° |
| C2 | C1 | C12 | 120.3° | 120.0° |
| C1 | C2 | H1 | 119.9° | 119.9° |
| C5 | C6 | C1 | 117.4° | 119.8° |
| C5 | C6 | H16 | 121.3° | 120.1° |
| C6 | C1 | C12 | 117.6° | 120.0° |
| C1 | C6 | H16 | 121.3° | 120.1° |
| C1 | C12 | C13 | 116.3° | 120.1° |
| C12 | C13 | C14 | 119.6° | 119.8° |
| C12 | C13 | H6 | 120.2° | 120.1° |
| C15 | C14 | C13 | 121.0° | 120.0° |
| C15 | C14 | N18 | 116.4° | 120.0° |
| C14 | C15 | H7 | 120.2° | 119.9° |
| C13 | C14 | N18 | 122.5° | 120.0° |
| C14 | C13 | H6 | 120.2° | 120.1° |
| C14 | N18 | C20 | 126.5° | 120.0° |
| C14 | N18 | H18 | 116.8° | 120.0° |
| N18 | C20 | O27 | 123.9° | 120.0° |
| N18 | C20 | C21 | 114.0° | 120.0° |
| C20 | N18 | H18 | 116.7° | 120.0° |
| O27 | C20 | C21 | 122.1° | 120.0° |
| C20 | C21 | C22 | 122.9° | 120.2° |
| C20 | C21 | C26 | 116.5° | 120.1° |
| C22 | C21 | C26 | 120.5° | 119.7° |
| C21 | C22 | C23 | 119.7° | 119.9° |
| C21 | C22 | H12 | 120.2° | 120.1° |
| C21 | C26 | C25 | 119.1° | 119.8° |
| C21 | C26 | H15 | 120.5° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.1° |
| C23 | C22 | H12 | 120.1° | 120.1° |
| C22 | C23 | H13 | 120.0° | 119.9° |
| C26 | C25 | C24 | 121.3° | 120.1° |
| C26 | C25 | C28 | 116.5° | 119.9° |
| C25 | C26 | H15 | 120.5° | 120.1° |
| C23 | C24 | C25 | 119.5° | 120.3° |
| C24 | C23 | H13 | 120.0° | 119.9° |
| C23 | C24 | H14 | 120.3° | 119.9° |
| C24 | C25 | C28 | 122.2° | 119.9° |
| C25 | C24 | H14 | 120.3° | 119.8° |
| C25 | C28 | F29 | 114.1° | 109.5° |
| C25 | C28 | F31 | 113.8° | 109.5° |
| C25 | C28 | F30 | 113.2° | 109.5° |
| F29 | C28 | F31 | 104.9° | 109.5° |
| F29 | C28 | F30 | 106.0° | 109.4° |
| F31 | C28 | F30 | 103.8° | 109.5° |
| H3 | C11 | H4 | 109.4° | 109.5° |
| H3 | C11 | H5 | 109.5° | 109.4° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.4° |
| H9 | C19 | H11 | 109.4° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C17 | C16 | C12 | 177.3° | 179.4° |
| C19 | C17 | C16 | C15 | 175.6° | 180.0° |
| C19 | C17 | C12 | C1 | 6.3° | 0.3° |
| C19 | C17 | C12 | C13 | 175.7° | 180.0° |
| C19 | C17 | C16 | H8 | 4.3° | 0.4° |
| C17 | C19 | H9 | H10 | 120.0° | 119.9° |
| C17 | C19 | H9 | H11 | 120.0° | 120.0° |
| C17 | C19 | H10 | H11 | 120.0° | 120.0° |
| C11 | N7 | C8 | O10 | 2.6° | 0.1° |
| C11 | N7 | C8 | C4 | 178.4° | 179.9° |
| C11 | N7 | C8 | N9 | 178.0° | 179.9° |
| C11 | N7 | C4 | C3 | 2.4° | 0.1° |
| C11 | N7 | C4 | C5 | 178.2° | 179.9° |
| N7 | C11 | H3 | H4 | 120.0° | 120.1° |
| N7 | C11 | H3 | H5 | 120.0° | 119.9° |
| N7 | C11 | H4 | H5 | 120.0° | 120.0° |
| O10 | C8 | N7 | N9 | 179.4° | 179.9° |
| O10 | C8 | N7 | C4 | 179.0° | 180.0° |
| O10 | C8 | N9 | C5 | 179.0° | 180.0° |
| O10 | C8 | N9 | H17 | 1.0° | 0.0° |
| C17 | C16 | C15 | H8 | 180.0° | 179.6° |
| C16 | C17 | C12 | C1 | 176.6° | 179.7° |
| C16 | C17 | C12 | C13 | 1.4° | 0.6° |
| C17 | C16 | C15 | C14 | 0.2° | 0.3° |
| C17 | C16 | C15 | H7 | 179.8° | 179.7° |
| C16 | C17 | C19 | H9 | 88.7° | 95.4° |
| C16 | C17 | C19 | H10 | 151.3° | 144.6° |
| C16 | C17 | C19 | H11 | 31.2° | 24.6° |
| C12 | C17 | C16 | C15 | 1.6° | 0.6° |
| C17 | C12 | C1 | C2 | 72.3° | 124.5° |
| C17 | C12 | C1 | C6 | 108.0° | 55.8° |
| C17 | C12 | C1 | C13 | 178.0° | 179.7° |
| C17 | C12 | C13 | C14 | 0.3° | 0.3° |
| C17 | C12 | C13 | H6 | 179.7° | 179.8° |
| C12 | C17 | C16 | H8 | 178.4° | 179.8° |
| C12 | C17 | C19 | H9 | 88.4° | 85.1° |
| C12 | C17 | C19 | H10 | 31.6° | 34.8° |
| C12 | C17 | C19 | H11 | 151.6° | 154.8° |
| C8 | N7 | C4 | C3 | 179.2° | 180.0° |
| C8 | N7 | C4 | C5 | 0.2° | 0.0° |
| N7 | C8 | N9 | C5 | 0.4° | 0.0° |
| C8 | N7 | C11 | H3 | 180.0° | 0.1° |
| C8 | N7 | C11 | H4 | 60.0° | 120.0° |
| C8 | N7 | C11 | H5 | 60.0° | 120.0° |
| N7 | C8 | N9 | H17 | 179.6° | 180.0° |
| C4 | N7 | C8 | N9 | 0.4° | 0.0° |
| N7 | C4 | C3 | C5 | 179.3° | 180.0° |
| N7 | C4 | C3 | C2 | 178.3° | 180.0° |
| N7 | C4 | C5 | N9 | 0.1° | 0.0° |
| N7 | C4 | C5 | C6 | 178.6° | 180.0° |
| N7 | C4 | C3 | H2 | 1.7° | 0.0° |
| C4 | N7 | C11 | H3 | 1.8° | 180.0° |
| C4 | N7 | C11 | H4 | 118.2° | 59.9° |
| C4 | N7 | C11 | H5 | 121.8° | 60.1° |
| C8 | N9 | C5 | C4 | 0.3° | 0.0° |
| C8 | N9 | C5 | H17 | 180.0° | 180.0° |
| C8 | N9 | C5 | C6 | 178.2° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | N9 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 1.5° | 0.0° |
| C3 | C2 | C1 | C12 | 178.8° | 179.7° |
| C4 | C5 | N9 | C6 | 178.5° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C5 | C4 | C3 | H2 | 179.1° | 180.0° |
| C4 | C5 | C6 | H16 | 179.7° | 179.7° |
| C4 | C5 | N9 | H17 | 179.7° | 180.0° |
| C16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 1.6° | 0.0° |
| C16 | C15 | C14 | N18 | 173.7° | 180.0° |
| N9 | C5 | C6 | C1 | 178.0° | 180.0° |
| N9 | C5 | C6 | H16 | 2.0° | 0.3° |
| C2 | C1 | C6 | C5 | 1.5° | 0.0° |
| C2 | C1 | C6 | C12 | 179.7° | 179.7° |
| C2 | C1 | C12 | C13 | 109.7° | 55.8° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C2 | C1 | C6 | H16 | 178.5° | 179.7° |
| C5 | C6 | C1 | H16 | 180.0° | 179.7° |
| C5 | C6 | C1 | C12 | 178.8° | 179.7° |
| C6 | C5 | N9 | H17 | 1.8° | 0.0° |
| C6 | C1 | C12 | C13 | 70.1° | 123.9° |
| C6 | C1 | C2 | H1 | 178.6° | 179.9° |
| C1 | C12 | C13 | C14 | 178.4° | 180.0° |
| C12 | C1 | C2 | H1 | 1.2° | 0.2° |
| C1 | C12 | C13 | H6 | 1.6° | 0.1° |
| C12 | C1 | C6 | H16 | 1.2° | 0.0° |
| C12 | C13 | C14 | C15 | 1.8° | 0.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C12 | C13 | C14 | N18 | 173.2° | 180.0° |
| C15 | C14 | C13 | N18 | 175.0° | 180.0° |
| C15 | C14 | N18 | C20 | 148.0° | 146.6° |
| C15 | C14 | C13 | H6 | 178.2° | 179.9° |
| C14 | C15 | C16 | H8 | 179.9° | 179.9° |
| C15 | C14 | N18 | H18 | 32.1° | 33.5° |
| C13 | C14 | N18 | C20 | 27.3° | 33.4° |
| C13 | C14 | C15 | H7 | 178.4° | 180.0° |
| C13 | C14 | N18 | H18 | 152.7° | 146.6° |
| C14 | N18 | C20 | H18 | 180.0° | 180.0° |
| C14 | N18 | C20 | O27 | 2.9° | 5.1° |
| C14 | N18 | C20 | C21 | 177.4° | 174.9° |
| N18 | C14 | C13 | H6 | 6.8° | 0.0° |
| N18 | C14 | C15 | H7 | 6.3° | 0.1° |
| N18 | C20 | O27 | C21 | 179.6° | 180.0° |
| N18 | C20 | C21 | C22 | 19.1° | 0.0° |
| N18 | C20 | C21 | C26 | 157.4° | 179.7° |
| O27 | C20 | C21 | C22 | 160.5° | 180.0° |
| O27 | C20 | C21 | C26 | 22.9° | 0.2° |
| O27 | C20 | N18 | H18 | 177.1° | 174.9° |
| C20 | C21 | C22 | C26 | 176.4° | 179.8° |
| C20 | C21 | C22 | C23 | 175.3° | 180.0° |
| C20 | C21 | C26 | C25 | 175.7° | 179.7° |
| C20 | C21 | C22 | H12 | 4.7° | 0.0° |
| C20 | C21 | C26 | H15 | 4.3° | 0.1° |
| C21 | C20 | N18 | H18 | 2.6° | 5.0° |
| C21 | C22 | C23 | H12 | 180.0° | 180.0° |
| C22 | C21 | C26 | C25 | 1.0° | 0.5° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C21 | C22 | C23 | H13 | 179.6° | 180.0° |
| C22 | C21 | C26 | H15 | 179.1° | 179.7° |
| C26 | C21 | C22 | C23 | 1.2° | 0.2° |
| C21 | C26 | C25 | H15 | 180.0° | 179.8° |
| C21 | C26 | C25 | C24 | 0.0° | 0.5° |
| C21 | C26 | C25 | C28 | 180.0° | 179.7° |
| C26 | C21 | C22 | H12 | 178.9° | 179.8° |
| C22 | C23 | C24 | H13 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.6° | 0.0° |
| C22 | C23 | C24 | H14 | 179.4° | 180.0° |
| C26 | C25 | C24 | C23 | 0.8° | 0.2° |
| C26 | C25 | C24 | C28 | 180.0° | 179.8° |
| C26 | C25 | C28 | F29 | 83.8° | 59.7° |
| C26 | C25 | C28 | F31 | 36.6° | 179.8° |
| C26 | C25 | C28 | F30 | 154.9° | 60.2° |
| C26 | C25 | C24 | H14 | 179.2° | 179.8° |
| C23 | C24 | C25 | H14 | 180.0° | 180.0° |
| C23 | C24 | C25 | C28 | 179.2° | 180.0° |
| C24 | C23 | C22 | H12 | 179.6° | 180.0° |
| C24 | C25 | C28 | F29 | 96.2° | 120.1° |
| C24 | C25 | C28 | F31 | 143.4° | 0.0° |
| C24 | C25 | C28 | F30 | 25.1° | 120.0° |
| C25 | C24 | C23 | H13 | 179.5° | 180.0° |
| C24 | C25 | C26 | H15 | 180.0° | 179.7° |
| C25 | C28 | F29 | F31 | 125.2° | 120.0° |
| C25 | C28 | F29 | F30 | 125.3° | 120.0° |
| C25 | C28 | F31 | F30 | 123.5° | 120.0° |
| C28 | C25 | C24 | H14 | 0.8° | 0.0° |
| C28 | C25 | C26 | H15 | 0.0° | 0.1° |
| F29 | C28 | F31 | F30 | 111.0° | 120.0° |
| H1 | C2 | C3 | H2 | 0.2° | 0.0° |
| H3 | C11 | H4 | H5 | 120.0° | 120.0° |
| H7 | C15 | C16 | H8 | 0.1° | 0.0° |
| H9 | C19 | H10 | H11 | 120.0° | 120.0° |
| H12 | C22 | C23 | H13 | 0.4° | 0.0° |
| H13 | C23 | C24 | H14 | 0.5° | 0.0° |
