IQK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| N1 | S1 | sing | 1.66Å | 1.62Å | |
| N1 | C6 | sing | 1.40Å | 1.36Å | |
| O1 | C2 | sing | 1.36Å | 1.38Å | |
| S1 | C5 | sing | 1.76Å | 1.61Å | |
| S1 | O5 | doub | 1.42Å | 1.43Å | |
| S1 | O6 | doub | 1.42Å | 1.43Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | S2 | sing | 1.66Å | 1.61Å | |
| N2 | C13 | sing | 1.40Å | 1.37Å | |
| O2 | C17 | sing | 1.36Å | 1.38Å | |
| O2 | C18 | sing | 1.43Å | 1.43Å | |
| S2 | O3 | doub | 1.42Å | 1.44Å | |
| S2 | O4 | doub | 1.42Å | 1.43Å | |
| S2 | C14 | sing | 1.76Å | 1.61Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.42Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 123.3° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H1A | 109.4° | 109.4° |
| O1 | C1 | H1B | 109.5° | 109.4° |
| S1 | N1 | C6 | 120.3° | 120.0° |
| N1 | S1 | C5 | 118.8° | 107.2° |
| N1 | S1 | O5 | 103.5° | 106.4° |
| N1 | S1 | O6 | 105.9° | 106.4° |
| S1 | N1 | HN1 | 106.7° | 120.0° |
| N1 | C6 | C7 | 114.8° | 120.1° |
| N1 | C6 | C22 | 125.9° | 120.1° |
| C6 | N1 | HN1 | 106.7° | 120.0° |
| O1 | C2 | C3 | 118.9° | 120.0° |
| O1 | C2 | C24 | 121.6° | 120.1° |
| C5 | S1 | O5 | 110.1° | 106.4° |
| C5 | S1 | O6 | 108.8° | 106.4° |
| S1 | C5 | C4 | 120.5° | 119.9° |
| S1 | C5 | C23 | 120.1° | 120.0° |
| O5 | S1 | O6 | 109.3° | 123.2° |
| C3 | C2 | C24 | 119.6° | 119.9° |
| C2 | C3 | C4 | 120.0° | 119.9° |
| C2 | C3 | H3 | 120.0° | 120.1° |
| C2 | C24 | C23 | 120.3° | 119.9° |
| C2 | C24 | H24 | 119.8° | 120.0° |
| S2 | N2 | C13 | 132.5° | 120.0° |
| N2 | S2 | O3 | 106.1° | 106.4° |
| N2 | S2 | O4 | 103.5° | 106.4° |
| N2 | S2 | C14 | 119.7° | 107.2° |
| S2 | N2 | HN2 | 103.4° | 120.0° |
| N2 | C13 | C12 | 112.4° | 120.1° |
| N2 | C13 | C21 | 128.5° | 120.1° |
| C13 | N2 | HN2 | 103.5° | 120.0° |
| C17 | O2 | C18 | 124.9° | 117.0° |
| O2 | C17 | C16 | 122.3° | 120.1° |
| O2 | C17 | C19 | 117.6° | 120.0° |
| O2 | C18 | H18 | 109.5° | 109.5° |
| O2 | C18 | H18A | 109.5° | 109.4° |
| O2 | C18 | H18B | 109.4° | 109.5° |
| O3 | S2 | O4 | 108.4° | 123.1° |
| O3 | S2 | C14 | 110.8° | 106.4° |
| O4 | S2 | C14 | 107.8° | 106.4° |
| S2 | C14 | C15 | 118.7° | 119.9° |
| S2 | C14 | C20 | 121.1° | 120.0° |
| C3 | C4 | C5 | 120.6° | 120.1° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | H4 | 119.7° | 119.9° |
| C4 | C5 | C23 | 119.4° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C5 | C23 | C24 | 120.1° | 120.1° |
| C5 | C23 | H23 | 119.9° | 120.0° |
| C7 | C6 | C22 | 118.1° | 119.7° |
| C6 | C7 | C8 | 119.9° | 121.2° |
| C6 | C7 | C12 | 121.4° | 119.5° |
| C6 | C22 | C21 | 120.6° | 120.8° |
| C6 | C22 | H22 | 119.7° | 119.6° |
| C8 | C7 | C12 | 118.7° | 119.4° |
| C7 | C8 | C9 | 121.7° | 119.6° |
| C7 | C8 | H8 | 119.2° | 120.1° |
| C7 | C12 | C11 | 119.1° | 119.4° |
| C7 | C12 | C13 | 120.7° | 119.4° |
| C8 | C9 | C10 | 119.7° | 121.0° |
| C9 | C8 | H8 | 119.2° | 120.2° |
| C8 | C9 | H9 | 120.2° | 119.5° |
| C9 | C10 | C11 | 120.1° | 121.0° |
| C10 | C9 | H9 | 120.1° | 119.5° |
| C9 | C10 | H10 | 120.0° | 119.5° |
| C10 | C11 | C12 | 120.8° | 119.7° |
| C11 | C10 | H10 | 120.0° | 119.5° |
| C10 | C11 | H11 | 119.6° | 120.2° |
| C11 | C12 | C13 | 120.2° | 121.2° |
| C12 | C11 | H11 | 119.6° | 120.2° |
| C12 | C13 | C21 | 118.7° | 119.7° |
| C13 | C21 | C22 | 120.3° | 120.8° |
| C13 | C21 | H21 | 119.9° | 119.6° |
| C15 | C14 | C20 | 120.2° | 120.1° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C14 | C20 | C19 | 120.3° | 120.1° |
| C14 | C20 | H20 | 119.9° | 120.0° |
| C15 | C16 | C17 | 120.1° | 120.0° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C16 | C17 | C19 | 120.1° | 119.9° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C17 | C19 | C20 | 119.7° | 119.9° |
| C17 | C19 | H19 | 120.2° | 120.1° |
| C20 | C19 | H19 | 120.2° | 120.0° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C22 | C21 | H21 | 119.9° | 119.6° |
| C21 | C22 | H22 | 119.7° | 119.6° |
| C24 | C23 | H23 | 119.9° | 119.9° |
| C23 | C24 | H24 | 119.8° | 120.1° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.4° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 159.6° | 180.0° |
| C1 | O1 | C2 | C24 | 19.8° | 0.2° |
| O1 | C1 | H1 | H1A | 120.0° | 120.0° |
| O1 | C1 | H1 | H1B | 120.0° | 119.9° |
| O1 | C1 | H1A | H1B | 120.0° | 120.0° |
| S1 | N1 | C6 | HN1 | 121.5° | 180.0° |
| N1 | S1 | C5 | O5 | 119.1° | 113.5° |
| N1 | S1 | C5 | O6 | 121.2° | 113.5° |
| N1 | S1 | O5 | O6 | 112.4° | 122.9° |
| N1 | S1 | C5 | C4 | 107.6° | 90.0° |
| N1 | S1 | C5 | C23 | 74.2° | 90.0° |
| S1 | N1 | C6 | C7 | 112.1° | 147.9° |
| S1 | N1 | C6 | C22 | 55.2° | 31.8° |
| C6 | N1 | S1 | C5 | 67.0° | 59.9° |
| C6 | N1 | S1 | O5 | 170.6° | 173.5° |
| C6 | N1 | S1 | O6 | 55.7° | 53.6° |
| N1 | C6 | C7 | C22 | 168.3° | 179.7° |
| N1 | C6 | C7 | C8 | 10.0° | 0.1° |
| N1 | C6 | C7 | C12 | 171.9° | 180.0° |
| N1 | C6 | C22 | C21 | 170.6° | 179.7° |
| N1 | C6 | C22 | H22 | 9.5° | 0.0° |
| O1 | C2 | C3 | C24 | 179.4° | 179.8° |
| O1 | C2 | C3 | C4 | 179.8° | 180.0° |
| O1 | C2 | C24 | C23 | 179.9° | 179.7° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H1A | 60.0° | 180.0° |
| C2 | O1 | C1 | H1B | 60.0° | 60.0° |
| O1 | C2 | C3 | H3 | 0.2° | 0.0° |
| O1 | C2 | C24 | H24 | 0.2° | 0.0° |
| C5 | S1 | O5 | O6 | 119.5° | 123.0° |
| S1 | C5 | C4 | C3 | 178.9° | 180.0° |
| S1 | C5 | C4 | C23 | 178.2° | 180.0° |
| S1 | C5 | C23 | C24 | 179.0° | 179.7° |
| C5 | S1 | N1 | HN1 | 171.5° | 120.1° |
| S1 | C5 | C4 | H4 | 1.1° | 0.0° |
| S1 | C5 | C23 | H23 | 1.1° | 0.1° |
| O5 | S1 | C5 | C4 | 133.3° | 23.5° |
| O5 | S1 | C5 | C23 | 44.9° | 156.5° |
| O5 | S1 | N1 | HN1 | 49.1° | 6.5° |
| O6 | S1 | C5 | C4 | 13.6° | 156.5° |
| O6 | S1 | C5 | C23 | 164.6° | 23.5° |
| O6 | S1 | N1 | HN1 | 65.8° | 126.4° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C24 | C23 | 0.5° | 0.5° |
| C2 | C3 | C4 | H4 | 179.4° | 180.0° |
| C3 | C2 | C24 | H24 | 179.5° | 179.7° |
| C24 | C2 | C3 | C4 | 0.4° | 0.3° |
| C2 | C24 | C23 | C5 | 0.7° | 0.5° |
| C2 | C24 | C23 | H24 | 180.0° | 179.7° |
| C24 | C2 | C3 | H3 | 179.6° | 179.8° |
| C2 | C24 | C23 | H23 | 179.3° | 179.7° |
| S2 | N2 | C13 | HN2 | 122.9° | 180.0° |
| N2 | S2 | O3 | O4 | 110.6° | 122.9° |
| N2 | S2 | O3 | C14 | 131.4° | 114.1° |
| N2 | S2 | O4 | C14 | 127.7° | 114.1° |
| S2 | N2 | C13 | C12 | 139.4° | 144.4° |
| S2 | N2 | C13 | C21 | 32.9° | 35.6° |
| N2 | S2 | C14 | C15 | 67.8° | 90.0° |
| N2 | S2 | C14 | C20 | 114.7° | 90.3° |
| C13 | N2 | S2 | O3 | 144.6° | 173.5° |
| C13 | N2 | S2 | O4 | 101.4° | 53.7° |
| C13 | N2 | S2 | C14 | 18.5° | 59.9° |
| N2 | C13 | C12 | C7 | 174.9° | 180.0° |
| N2 | C13 | C12 | C11 | 5.8° | 0.0° |
| N2 | C13 | C12 | C21 | 173.1° | 180.0° |
| N2 | C13 | C21 | C22 | 173.5° | 179.7° |
| N2 | C13 | C21 | H21 | 6.5° | 0.0° |
| O2 | C17 | C16 | C15 | 179.9° | 180.0° |
| O2 | C17 | C16 | C19 | 179.4° | 180.0° |
| O2 | C17 | C19 | C20 | 180.0° | 179.8° |
| O2 | C17 | C16 | H16 | 0.1° | 0.0° |
| C17 | O2 | C18 | H18 | 180.0° | 180.0° |
| C17 | O2 | C18 | H18A | 60.0° | 60.0° |
| C17 | O2 | C18 | H18B | 60.0° | 59.9° |
| O2 | C17 | C19 | H19 | 0.0° | 0.1° |
| C18 | O2 | C17 | C16 | 13.5° | 180.0° |
| C18 | O2 | C17 | C19 | 167.0° | 0.1° |
| O2 | C18 | H18 | H18A | 120.0° | 120.0° |
| O2 | C18 | H18 | H18B | 120.0° | 120.0° |
| O2 | C18 | H18A | H18B | 120.0° | 119.9° |
| O3 | S2 | O4 | C14 | 120.0° | 123.0° |
| O3 | S2 | C14 | C15 | 168.4° | 23.5° |
| O3 | S2 | C14 | C20 | 9.2° | 156.2° |
| O3 | S2 | N2 | HN2 | 21.7° | 6.6° |
| O4 | S2 | C14 | C15 | 49.9° | 156.4° |
| O4 | S2 | C14 | C20 | 127.6° | 23.3° |
| O4 | S2 | N2 | HN2 | 135.7° | 126.3° |
| S2 | C14 | C15 | C20 | 177.5° | 179.7° |
| S2 | C14 | C15 | C16 | 178.9° | 180.0° |
| S2 | C14 | C20 | C19 | 179.0° | 179.8° |
| C14 | S2 | N2 | HN2 | 104.4° | 120.1° |
| S2 | C14 | C15 | H15 | 1.1° | 0.0° |
| S2 | C14 | C20 | H20 | 1.0° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C23 | 0.7° | 0.0° |
| C4 | C5 | C23 | C24 | 0.8° | 0.3° |
| C5 | C4 | C3 | H3 | 179.5° | 179.9° |
| C4 | C5 | C23 | H23 | 179.2° | 180.0° |
| C5 | C23 | C24 | H23 | 180.0° | 179.8° |
| C23 | C5 | C4 | H4 | 179.2° | 180.0° |
| C5 | C23 | C24 | H24 | 179.4° | 179.7° |
| C6 | C7 | C8 | C12 | 178.2° | 179.9° |
| C6 | C7 | C8 | C9 | 178.1° | 179.9° |
| C6 | C7 | C12 | C11 | 178.5° | 180.0° |
| C6 | C7 | C12 | C13 | 0.9° | 0.0° |
| C7 | C6 | C22 | C21 | 3.7° | 0.6° |
| C7 | C6 | N1 | HN1 | 9.4° | 32.1° |
| C6 | C7 | C8 | H8 | 1.9° | 0.1° |
| C7 | C6 | C22 | H22 | 176.4° | 179.7° |
| C22 | C6 | C7 | C8 | 178.3° | 179.7° |
| C22 | C6 | C7 | C12 | 3.6° | 0.3° |
| C6 | C22 | C21 | C13 | 1.1° | 0.6° |
| C6 | C22 | C21 | H22 | 180.0° | 179.7° |
| C22 | C6 | N1 | HN1 | 176.7° | 148.2° |
| C6 | C22 | C21 | H21 | 178.9° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C8 | C7 | C12 | C11 | 0.3° | 0.1° |
| C8 | C7 | C12 | C13 | 179.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.3° | 180.0° |
| C12 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.1° |
| C7 | C12 | C11 | C13 | 179.3° | 179.9° |
| C7 | C12 | C13 | C21 | 1.8° | 0.0° |
| C12 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C12 | C11 | H11 | 179.9° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.0° | 0.1° |
| C8 | C9 | C10 | H10 | 179.0° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.6° | 0.1° |
| C10 | C9 | C8 | H8 | 179.3° | 179.9° |
| C9 | C10 | C11 | H11 | 179.4° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 179.3° | 179.9° |
| C11 | C10 | C9 | H9 | 179.0° | 180.0° |
| C11 | C12 | C13 | C21 | 178.9° | 179.9° |
| C12 | C11 | C10 | H10 | 179.4° | 179.9° |
| C12 | C13 | C21 | C22 | 1.7° | 0.3° |
| C12 | C13 | N2 | HN2 | 97.8° | 35.7° |
| C13 | C12 | C11 | H11 | 0.8° | 0.0° |
| C12 | C13 | C21 | H21 | 178.3° | 180.0° |
| C13 | C21 | C22 | H21 | 180.0° | 179.7° |
| C21 | C13 | N2 | HN2 | 90.0° | 144.4° |
| C13 | C21 | C22 | H22 | 179.0° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C15 | C14 | C20 | C19 | 1.5° | 0.5° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C14 | C20 | H20 | 178.5° | 179.6° |
| C20 | C14 | C15 | C16 | 1.4° | 0.3° |
| C14 | C20 | C19 | C17 | 0.5° | 0.5° |
| C14 | C20 | C19 | H20 | 180.0° | 179.8° |
| C20 | C14 | C15 | H15 | 178.6° | 179.7° |
| C14 | C20 | C19 | H19 | 179.5° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C19 | 0.7° | 0.0° |
| C16 | C17 | C19 | C20 | 0.6° | 0.2° |
| C17 | C16 | C15 | H15 | 179.7° | 179.9° |
| C16 | C17 | C19 | H19 | 179.4° | 179.9° |
| C17 | C19 | C20 | H19 | 180.0° | 179.9° |
| C19 | C17 | C16 | H16 | 179.3° | 180.0° |
| C17 | C19 | C20 | H20 | 179.4° | 179.7° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H3 | C3 | C4 | H4 | 0.6° | 0.1° |
| H8 | C8 | C9 | H9 | 0.7° | 0.0° |
| H9 | C9 | C10 | H10 | 1.0° | 0.0° |
| H10 | C10 | C11 | H11 | 0.6° | 0.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| H19 | C19 | C20 | H20 | 0.5° | 0.2° |
| H21 | C21 | C22 | H22 | 1.1° | 0.0° |
| H23 | C23 | C24 | H24 | 0.6° | 0.0° |
