QHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| O6 | S1 | doub | 1.42Å | 1.43Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| S1 | N1 | sing | 1.66Å | 1.70Å | |
| S1 | C16 | sing | 1.76Å | 1.76Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.40Å | 1.40Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| O3 | C2 | doub | 1.21Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C15 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.40Å | 1.42Å | |
| C20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | O2 | sing | 1.34Å | 1.25Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.47Å | |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C11 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | C8 | doub | 1.30Å | 1.32Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.45Å | |
| C12 | C14 | sing | 1.53Å | 1.50Å | |
| C11 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.45Å | |
| C10 | O4 | sing | 1.35Å | 1.31Å | |
| C10 | O5 | doub | 1.22Å | 1.23Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å | |
| O4 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O6 | 120.2° | 123.2° |
| O1 | S1 | N1 | 108.8° | 106.4° |
| O1 | S1 | C16 | 108.5° | 106.4° |
| O6 | S1 | N1 | 107.1° | 106.4° |
| O6 | S1 | C16 | 108.2° | 106.4° |
| C5 | C4 | C3 | 120.0° | 120.1° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | H4 | 119.6° | 119.9° |
| C4 | C3 | N1 | 121.4° | 120.0° |
| C4 | C3 | C15 | 119.7° | 119.9° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| N1 | S1 | C16 | 102.8° | 107.2° |
| S1 | N1 | C3 | 123.8° | 120.0° |
| S1 | N1 | C1 | 113.8° | 120.0° |
| S1 | C16 | C17 | 119.7° | 120.0° |
| S1 | C16 | C21 | 119.3° | 120.0° |
| C5 | C6 | C7 | 118.7° | 120.1° |
| C6 | C5 | H4 | 119.6° | 119.9° |
| C5 | C6 | H5 | 120.6° | 119.9° |
| C3 | N1 | C1 | 121.5° | 120.0° |
| N1 | C3 | C15 | 118.8° | 120.0° |
| N1 | C1 | C2 | 119.1° | 109.5° |
| N1 | C1 | H1 | 107.0° | 109.4° |
| N1 | C1 | H2 | 107.0° | 109.5° |
| C17 | C16 | C21 | 120.8° | 120.0° |
| C16 | C17 | C18 | 119.0° | 120.0° |
| C16 | C17 | H14 | 120.5° | 120.0° |
| C16 | C21 | C20 | 119.2° | 120.0° |
| C16 | C21 | H18 | 120.4° | 120.0° |
| C3 | C15 | C7 | 119.7° | 119.8° |
| C3 | C15 | H13 | 120.1° | 120.1° |
| C6 | C7 | C15 | 120.9° | 120.0° |
| C6 | C7 | N2 | 121.2° | 120.0° |
| C7 | C6 | H5 | 120.6° | 120.0° |
| C17 | C18 | C19 | 120.4° | 119.9° |
| C18 | C17 | H14 | 120.5° | 120.0° |
| C17 | C18 | H15 | 119.8° | 120.0° |
| C21 | C20 | C19 | 120.4° | 120.0° |
| C21 | C20 | H17 | 119.8° | 120.0° |
| C20 | C21 | H18 | 120.4° | 120.0° |
| O3 | C2 | C1 | 118.0° | 120.0° |
| O3 | C2 | O2 | 126.3° | 120.0° |
| C1 | C2 | O2 | 115.7° | 120.0° |
| C2 | C1 | H1 | 107.0° | 109.5° |
| C2 | C1 | H2 | 107.0° | 109.5° |
| C15 | C7 | N2 | 117.5° | 120.0° |
| C7 | C15 | H13 | 120.1° | 120.1° |
| C18 | C19 | C20 | 120.0° | 120.1° |
| C19 | C18 | H15 | 119.8° | 120.1° |
| C18 | C19 | H16 | 120.0° | 119.9° |
| C7 | N2 | N3 | 119.6° | 125.8° |
| C7 | N2 | C11 | 129.8° | 125.8° |
| C20 | C19 | H16 | 120.0° | 120.0° |
| C19 | C20 | H17 | 119.8° | 120.0° |
| C2 | O2 | H19 | 109.5° | 117.0° |
| C12 | C13 | C14 | 60.7° | 60.0° |
| C13 | C12 | C11 | 118.8° | 117.5° |
| C13 | C12 | C14 | 58.7° | 60.0° |
| C13 | C12 | H8 | 116.0° | 117.5° |
| C12 | C13 | H10 | 119.9° | 117.5° |
| C12 | C13 | H9 | 119.9° | 117.5° |
| C13 | C14 | C12 | 60.6° | 60.0° |
| C14 | C13 | H10 | 119.9° | 117.5° |
| C14 | C13 | H9 | 119.9° | 117.5° |
| C13 | C14 | H12 | 119.9° | 117.5° |
| C13 | C14 | H11 | 119.9° | 117.5° |
| N3 | N2 | C11 | 110.3° | 108.5° |
| N2 | N3 | C8 | 106.0° | 109.0° |
| N2 | C11 | C12 | 123.2° | 126.3° |
| N2 | C11 | C9 | 107.1° | 107.4° |
| N3 | C8 | C9 | 110.9° | 108.1° |
| N3 | C8 | H6 | 124.6° | 126.0° |
| C11 | C12 | C14 | 117.6° | 117.5° |
| C12 | C11 | C9 | 129.4° | 126.3° |
| C11 | C12 | H8 | 117.0° | 115.5° |
| C14 | C12 | H8 | 116.0° | 117.5° |
| C12 | C14 | H12 | 119.9° | 117.5° |
| C12 | C14 | H11 | 119.9° | 117.5° |
| C11 | C9 | C8 | 105.7° | 107.2° |
| C11 | C9 | C10 | 125.2° | 126.4° |
| C8 | C9 | C10 | 129.1° | 126.4° |
| C9 | C8 | H6 | 124.5° | 126.0° |
| C9 | C10 | O4 | 113.0° | 120.0° |
| C9 | C10 | O5 | 124.9° | 119.9° |
| O4 | C10 | O5 | 122.0° | 120.1° |
| C10 | O4 | H7 | 109.5° | 117.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H10 | C13 | H9 | 109.5° | 115.6° |
| H12 | C14 | H11 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O6 | N1 | 124.6° | 122.9° |
| O1 | S1 | O6 | C16 | 125.2° | 123.0° |
| O1 | S1 | N1 | C16 | 114.9° | 113.6° |
| O1 | S1 | N1 | C3 | 10.6° | 23.5° |
| O1 | S1 | N1 | C1 | 179.6° | 156.6° |
| O1 | S1 | C16 | C17 | 140.7° | 156.4° |
| O1 | S1 | C16 | C21 | 43.3° | 23.2° |
| O6 | S1 | N1 | C16 | 113.8° | 113.5° |
| O6 | S1 | N1 | C3 | 141.9° | 156.4° |
| O6 | S1 | N1 | C1 | 48.4° | 23.7° |
| O6 | S1 | C16 | C17 | 8.8° | 23.5° |
| O6 | S1 | C16 | C21 | 175.2° | 156.2° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 178.4° | 180.0° |
| C5 | C4 | C3 | C15 | 1.8° | 0.1° |
| C4 | C5 | C6 | C7 | 1.7° | 0.1° |
| C4 | C5 | C6 | H5 | 178.3° | 180.0° |
| C4 | C3 | N1 | S1 | 44.9° | 65.9° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C4 | C3 | N1 | C15 | 176.6° | 179.9° |
| C4 | C3 | N1 | C1 | 146.1° | 114.1° |
| C4 | C3 | C15 | C7 | 0.5° | 0.1° |
| C4 | C3 | C15 | H13 | 179.5° | 179.7° |
| C3 | C4 | C5 | H4 | 178.7° | 180.0° |
| S1 | N1 | C3 | C1 | 169.0° | 180.0° |
| N1 | S1 | C16 | C17 | 104.3° | 90.1° |
| N1 | S1 | C16 | C21 | 71.7° | 90.3° |
| S1 | N1 | C3 | C15 | 131.6° | 114.2° |
| S1 | N1 | C1 | C2 | 147.4° | 95.0° |
| S1 | N1 | C1 | H1 | 91.2° | 145.0° |
| S1 | N1 | C1 | H2 | 26.1° | 25.0° |
| C16 | S1 | N1 | C3 | 104.2° | 90.1° |
| C16 | S1 | N1 | C1 | 65.5° | 89.9° |
| S1 | C16 | C17 | C21 | 175.9° | 179.7° |
| S1 | C16 | C17 | C18 | 178.7° | 179.7° |
| S1 | C16 | C21 | C20 | 178.4° | 179.6° |
| S1 | C16 | C17 | H14 | 1.3° | 0.4° |
| S1 | C16 | C21 | H18 | 1.6° | 0.3° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C15 | 4.0° | 0.1° |
| C5 | C6 | C7 | N2 | 176.1° | 179.7° |
| C6 | C5 | C4 | H3 | 178.7° | 179.9° |
| C3 | N1 | C1 | C2 | 42.6° | 85.0° |
| N1 | C3 | C15 | C7 | 176.1° | 180.0° |
| C3 | N1 | C1 | H1 | 78.8° | 35.0° |
| C3 | N1 | C1 | H2 | 164.0° | 155.0° |
| N1 | C3 | C15 | H13 | 3.9° | 0.2° |
| N1 | C3 | C4 | H3 | 1.6° | 0.0° |
| C1 | N1 | C3 | C15 | 37.3° | 65.8° |
| N1 | C1 | C2 | O3 | 36.2° | 0.0° |
| N1 | C1 | C2 | H1 | 121.4° | 120.0° |
| N1 | C1 | C2 | H2 | 121.3° | 120.0° |
| N1 | C1 | C2 | O2 | 145.0° | 180.0° |
| N1 | C1 | H1 | H2 | 115.6° | 120.0° |
| C16 | C17 | C18 | H14 | 180.0° | 179.9° |
| C17 | C16 | C21 | C20 | 2.5° | 0.0° |
| C16 | C17 | C18 | C19 | 1.5° | 0.1° |
| C16 | C17 | C18 | H15 | 178.5° | 179.9° |
| C17 | C16 | C21 | H18 | 177.5° | 180.0° |
| C21 | C16 | C17 | C18 | 2.8° | 0.1° |
| C16 | C21 | C20 | H18 | 180.0° | 179.9° |
| C16 | C21 | C20 | C19 | 0.8° | 0.1° |
| C21 | C16 | C17 | H14 | 177.3° | 180.0° |
| C16 | C21 | C20 | H17 | 179.1° | 180.0° |
| C3 | C15 | C7 | C6 | 3.5° | 0.2° |
| C3 | C15 | C7 | H13 | 180.0° | 179.9° |
| C3 | C15 | C7 | N2 | 175.9° | 179.8° |
| C15 | C3 | C4 | H3 | 178.1° | 179.9° |
| C6 | C7 | C15 | N2 | 172.4° | 179.6° |
| C6 | C7 | N2 | N3 | 54.7° | 144.6° |
| C6 | C7 | N2 | C11 | 132.4° | 35.4° |
| C6 | C7 | C15 | H13 | 176.5° | 179.7° |
| C7 | C6 | C5 | H4 | 178.3° | 179.9° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H16 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 0.4° | 0.1° |
| C21 | C20 | C19 | H17 | 180.0° | 179.8° |
| C21 | C20 | C19 | H16 | 179.6° | 179.9° |
| O3 | C2 | C1 | O2 | 178.8° | 180.0° |
| O3 | C2 | C1 | H1 | 157.5° | 120.0° |
| O3 | C2 | C1 | H2 | 85.2° | 120.0° |
| O3 | C2 | O2 | H19 | 0.0° | 0.1° |
| C2 | C1 | H1 | H2 | 115.7° | 120.0° |
| C1 | C2 | O2 | H19 | 178.7° | 180.0° |
| C15 | C7 | N2 | N3 | 117.7° | 34.9° |
| C15 | C7 | N2 | C11 | 55.2° | 145.1° |
| C15 | C7 | C6 | H5 | 175.9° | 180.0° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | H14 | 178.6° | 180.0° |
| C18 | C19 | C20 | H17 | 179.6° | 179.9° |
| C7 | N2 | N3 | C11 | 174.2° | 180.0° |
| C7 | N2 | N3 | C8 | 176.6° | 179.7° |
| C7 | N2 | C11 | C12 | 9.5° | 0.3° |
| C7 | N2 | C11 | C9 | 175.7° | 180.0° |
| N2 | C7 | C15 | H13 | 4.1° | 0.1° |
| N2 | C7 | C6 | H5 | 3.8° | 0.4° |
| C20 | C19 | C18 | H15 | 179.9° | 180.0° |
| C19 | C20 | C21 | H18 | 179.1° | 180.0° |
| O2 | C2 | C1 | H1 | 23.7° | 60.0° |
| O2 | C2 | C1 | H2 | 93.7° | 60.0° |
| C12 | C13 | C14 | H10 | 109.7° | 107.5° |
| C12 | C13 | C14 | H9 | 109.6° | 107.5° |
| C13 | C12 | C11 | N2 | 48.0° | 48.5° |
| C13 | C12 | C11 | C14 | 67.5° | 68.6° |
| C13 | C12 | C11 | H8 | 147.3° | 145.7° |
| C13 | C12 | C14 | H8 | 105.9° | 107.5° |
| C13 | C12 | C11 | C9 | 125.6° | 131.9° |
| C12 | C13 | H10 | H9 | 144.3° | 145.7° |
| C12 | C13 | C14 | H12 | 109.6° | 107.5° |
| C12 | C13 | C14 | H11 | 109.6° | 107.5° |
| C14 | C13 | H10 | H9 | 144.4° | 145.7° |
| C13 | C14 | H12 | H11 | 144.4° | 145.7° |
| N3 | N2 | C11 | C12 | 177.1° | 179.7° |
| N3 | N2 | C11 | C9 | 2.3° | 0.0° |
| N2 | N3 | C8 | C9 | 1.6° | 0.5° |
| N2 | N3 | C8 | H6 | 178.4° | 180.0° |
| C11 | N2 | N3 | C8 | 2.4° | 0.3° |
| N2 | C11 | C12 | C9 | 173.5° | 179.6° |
| N2 | C11 | C12 | C14 | 115.5° | 117.1° |
| N2 | C11 | C9 | C8 | 1.2° | 0.3° |
| N2 | C11 | C9 | C10 | 178.8° | 179.8° |
| N2 | C11 | C12 | H8 | 99.3° | 97.2° |
| N3 | C8 | C9 | C11 | 0.3° | 0.5° |
| N3 | C8 | C9 | H6 | 180.0° | 179.6° |
| N3 | C8 | C9 | C10 | 179.7° | 179.6° |
| C11 | C12 | C14 | H8 | 145.5° | 145.0° |
| C12 | C11 | C9 | C8 | 175.6° | 180.0° |
| C12 | C11 | C9 | C10 | 4.5° | 0.1° |
| C11 | C12 | C13 | H10 | 3.2° | 0.0° |
| C11 | C12 | C13 | H9 | 143.8° | 145.0° |
| C11 | C12 | C14 | H12 | 1.0° | 145.0° |
| C11 | C12 | C14 | H11 | 141.8° | 0.1° |
| C14 | C12 | C11 | C9 | 58.0° | 63.3° |
| C12 | C14 | H12 | H11 | 144.5° | 145.7° |
| C11 | C9 | C8 | C10 | 179.9° | 179.9° |
| C11 | C9 | C10 | O4 | 23.6° | 175.0° |
| C11 | C9 | C10 | O5 | 160.5° | 5.0° |
| C9 | C11 | C12 | H8 | 87.1° | 82.4° |
| C11 | C9 | C8 | H6 | 179.7° | 180.0° |
| C8 | C9 | C10 | O4 | 156.3° | 4.9° |
| C8 | C9 | C10 | O5 | 19.6° | 175.1° |
| C9 | C10 | O4 | O5 | 176.0° | 180.0° |
| C10 | C9 | C8 | H6 | 0.3° | 0.0° |
| C9 | C10 | O4 | H7 | 176.0° | 180.0° |
| O5 | C10 | O4 | H7 | 0.0° | 0.0° |
| H8 | C12 | C13 | H10 | 144.4° | 145.0° |
| H8 | C12 | C13 | H9 | 3.8° | 0.0° |
| H8 | C12 | C14 | H12 | 144.5° | 0.0° |
| H8 | C12 | C14 | H11 | 3.7° | 144.9° |
| H10 | C13 | C14 | H12 | 0.0° | 145.1° |
| H10 | C13 | C14 | H11 | 140.7° | 0.0° |
| H9 | C13 | C14 | H12 | 140.7° | 0.0° |
| H9 | C13 | C14 | H11 | 0.0° | 145.0° |
| H14 | C17 | C18 | H15 | 1.5° | 0.0° |
| H15 | C18 | C19 | H16 | 0.1° | 0.0° |
| H16 | C19 | C20 | H17 | 0.4° | 0.0° |
| H17 | C20 | C21 | H18 | 0.9° | 0.1° |
| H3 | C4 | C5 | H4 | 1.3° | 0.1° |
| H4 | C5 | C6 | H5 | 1.7° | 0.0° |
