QKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.44Å | |
| S | O4 | doub | 1.42Å | 1.44Å | |
| S | C19 | sing | 1.81Å | 1.76Å | |
| S | C18 | sing | 1.82Å | 1.76Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | N3 | sing | 1.46Å | 1.47Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | N3 | sing | 1.46Å | 1.47Å | |
| N3 | C16 | sing | 1.35Å | 1.35Å | |
| C16 | O2 | doub | 1.22Å | 1.22Å | |
| C16 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O1 | sing | 1.35Å | 1.36Å | |
| C10 | O1 | sing | 1.43Å | 1.42Å | |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | sing | 1.51Å | 1.48Å | |
| C9 | C7 | doub | 1.35Å | 1.35Å | Aromatic |
| C9 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C7 | O | sing | 1.34Å | 1.34Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.48Å | |
| C6 | N1 | doub | 1.31Å | 1.30Å | Aromatic |
| C5 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| O | N1 | sing | 1.21Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S | O4 | 118.0° | 119.3° |
| O3 | S | C19 | 109.0° | 108.6° |
| O3 | S | C18 | 109.0° | 108.5° |
| O4 | S | C19 | 109.0° | 108.6° |
| O4 | S | C18 | 109.2° | 109.0° |
| C19 | S | C18 | 101.4° | 101.2° |
| S | C19 | C20 | 110.4° | 109.1° |
| S | C19 | H19 | 109.2° | 109.6° |
| S | C19 | H18 | 109.3° | 109.5° |
| S | C18 | C17 | 110.4° | 108.9° |
| S | C18 | H16 | 109.2° | 109.5° |
| S | C18 | H17 | 109.3° | 109.7° |
| C19 | C20 | N3 | 114.5° | 109.5° |
| C20 | C19 | H19 | 109.3° | 109.5° |
| C20 | C19 | H18 | 109.2° | 109.5° |
| C19 | C20 | H20 | 108.2° | 109.5° |
| C19 | C20 | H21 | 108.2° | 109.4° |
| C20 | N3 | C17 | 111.5° | 120.6° |
| C20 | N3 | C16 | 120.5° | 119.7° |
| N3 | C20 | H20 | 108.2° | 109.4° |
| N3 | C20 | H21 | 108.2° | 109.5° |
| C18 | C17 | N3 | 114.1° | 109.5° |
| C18 | C17 | H15 | 108.3° | 109.5° |
| C18 | C17 | H14 | 108.3° | 109.4° |
| C17 | C18 | H16 | 109.3° | 109.5° |
| C17 | C18 | H17 | 109.3° | 109.6° |
| C17 | N3 | C16 | 128.0° | 119.7° |
| N3 | C17 | H15 | 108.3° | 109.5° |
| N3 | C17 | H14 | 108.3° | 109.5° |
| N3 | C16 | O2 | 121.8° | 120.0° |
| N3 | C16 | C14 | 119.2° | 120.0° |
| O2 | C16 | C14 | 118.9° | 120.0° |
| C16 | C14 | C15 | 120.7° | 120.5° |
| C16 | C14 | C13 | 121.9° | 120.5° |
| C15 | C14 | C13 | 117.2° | 119.0° |
| C14 | C15 | N2 | 123.9° | 120.6° |
| C14 | C15 | H13 | 118.0° | 119.7° |
| C14 | C13 | C12 | 120.4° | 118.4° |
| C14 | C13 | H12 | 119.8° | 120.8° |
| C15 | N2 | C11 | 116.9° | 121.9° |
| N2 | C15 | H13 | 118.0° | 119.7° |
| C13 | C12 | C11 | 117.1° | 119.3° |
| C13 | C12 | H11 | 121.4° | 120.3° |
| C12 | C13 | H12 | 119.8° | 120.9° |
| N2 | C11 | C12 | 124.4° | 120.9° |
| N2 | C11 | O1 | 119.5° | 119.6° |
| C12 | C11 | O1 | 116.1° | 119.5° |
| C11 | C12 | H11 | 121.4° | 120.4° |
| C11 | O1 | C10 | 117.2° | 117.0° |
| O1 | C10 | C9 | 109.0° | 109.5° |
| O1 | C10 | H9 | 109.6° | 109.5° |
| O1 | C10 | H10 | 109.6° | 109.5° |
| C10 | C9 | C7 | 128.6° | 128.0° |
| C10 | C9 | C6 | 127.4° | 128.1° |
| C9 | C10 | H9 | 109.6° | 109.5° |
| C9 | C10 | H10 | 109.6° | 109.5° |
| C8 | C7 | C9 | 133.6° | 126.7° |
| C8 | C7 | O | 116.3° | 126.6° |
| C7 | C8 | H8 | 109.5° | 109.4° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C9 | C6 | 104.0° | 103.9° |
| C9 | C7 | O | 110.1° | 106.7° |
| C9 | C6 | C4 | 129.3° | 126.9° |
| C9 | C6 | N1 | 111.9° | 106.2° |
| C7 | O | N1 | 108.5° | 111.8° |
| C4 | C6 | N1 | 118.7° | 126.9° |
| C6 | C4 | C5 | 121.8° | 120.5° |
| C6 | C4 | C3 | 121.1° | 120.5° |
| C6 | N1 | O | 105.4° | 111.4° |
| N | C5 | C4 | 123.9° | 120.6° |
| C5 | N | C1 | 118.3° | 121.8° |
| N | C5 | H5 | 118.1° | 119.7° |
| C5 | C4 | C3 | 117.1° | 118.9° |
| C4 | C5 | H5 | 118.0° | 119.7° |
| N | C1 | C | 117.3° | 119.5° |
| N | C1 | C2 | 121.3° | 121.0° |
| C4 | C3 | C2 | 120.1° | 118.3° |
| C4 | C3 | H4 | 120.0° | 120.8° |
| C | C1 | C2 | 121.4° | 119.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.4° | 109.5° |
| C1 | C2 | C3 | 119.3° | 119.3° |
| C1 | C2 | H3 | 120.4° | 120.3° |
| C3 | C2 | H3 | 120.3° | 120.4° |
| C2 | C3 | H4 | 119.9° | 120.9° |
| H8 | C8 | H6 | 109.5° | 109.5° |
| H8 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H15 | C17 | H14 | 109.5° | 109.4° |
| H16 | C18 | H17 | 109.5° | 109.6° |
| H19 | C19 | H18 | 109.4° | 109.5° |
| H20 | C20 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S | O4 | C19 | 124.9° | 125.2° |
| O3 | S | O4 | C18 | 125.2° | 125.3° |
| O3 | S | C19 | C18 | 114.9° | 114.1° |
| O3 | S | C19 | C20 | 63.5° | 169.9° |
| O3 | S | C18 | C17 | 63.0° | 170.0° |
| O3 | S | C18 | H16 | 57.1° | 70.2° |
| O3 | S | C18 | H17 | 176.8° | 50.1° |
| O3 | S | C19 | H19 | 176.3° | 50.0° |
| O3 | S | C19 | H18 | 56.7° | 70.2° |
| O4 | S | C19 | C18 | 115.1° | 114.7° |
| O4 | S | C19 | C20 | 166.5° | 58.9° |
| O4 | S | C18 | C17 | 166.8° | 58.6° |
| O4 | S | C18 | H16 | 73.1° | 61.2° |
| O4 | S | C18 | H17 | 46.6° | 178.6° |
| O4 | S | C19 | H19 | 46.3° | 178.8° |
| O4 | S | C19 | H18 | 73.4° | 61.0° |
| S | C19 | C20 | H19 | 120.2° | 120.0° |
| S | C19 | C20 | H18 | 120.2° | 119.9° |
| S | C19 | C20 | N3 | 59.5° | 58.4° |
| C19 | S | C18 | C17 | 51.8° | 55.8° |
| C19 | S | C18 | H16 | 172.0° | 175.6° |
| C19 | S | C18 | H17 | 68.3° | 64.1° |
| S | C19 | H19 | H18 | 119.6° | 120.2° |
| S | C19 | C20 | H20 | 179.7° | 178.3° |
| S | C19 | C20 | H21 | 61.2° | 61.7° |
| C18 | S | C19 | C20 | 51.4° | 55.8° |
| S | C18 | C17 | H16 | 120.1° | 119.8° |
| S | C18 | C17 | H17 | 120.2° | 120.0° |
| S | C18 | C17 | N3 | 60.3° | 58.3° |
| S | C18 | C17 | H15 | 60.4° | 61.7° |
| S | C18 | C17 | H14 | 179.0° | 178.3° |
| S | C18 | H16 | H17 | 119.6° | 120.3° |
| C18 | S | C19 | H19 | 68.8° | 64.1° |
| C18 | S | C19 | H18 | 171.5° | 175.7° |
| C19 | C20 | N3 | H20 | 120.7° | 120.0° |
| C19 | C20 | N3 | H21 | 120.7° | 120.0° |
| C19 | C20 | N3 | C17 | 61.8° | 64.0° |
| C19 | C20 | N3 | C16 | 118.1° | 115.8° |
| C20 | C19 | H19 | H18 | 119.5° | 120.1° |
| C19 | C20 | H20 | H21 | 117.7° | 120.0° |
| C20 | N3 | C17 | C18 | 62.2° | 64.0° |
| C20 | N3 | C17 | C16 | 179.9° | 179.7° |
| C20 | N3 | C16 | O2 | 1.0° | 175.3° |
| C20 | N3 | C16 | C14 | 179.3° | 4.8° |
| C20 | N3 | C17 | H15 | 58.5° | 56.0° |
| C20 | N3 | C17 | H14 | 177.2° | 176.0° |
| N3 | C20 | C19 | H19 | 60.6° | 61.6° |
| N3 | C20 | C19 | H18 | 179.7° | 178.2° |
| N3 | C20 | H20 | H21 | 117.7° | 120.0° |
| C18 | C17 | N3 | H15 | 120.7° | 120.0° |
| C18 | C17 | N3 | H14 | 120.7° | 120.0° |
| C18 | C17 | N3 | C16 | 117.8° | 115.7° |
| C18 | C17 | H15 | H14 | 117.9° | 119.9° |
| C17 | C18 | H16 | H17 | 119.6° | 120.2° |
| C17 | N3 | C16 | O2 | 179.0° | 5.0° |
| C17 | N3 | C16 | C14 | 0.6° | 174.9° |
| N3 | C17 | H15 | H14 | 117.9° | 120.0° |
| N3 | C17 | C18 | H16 | 179.6° | 178.1° |
| N3 | C17 | C18 | H17 | 59.9° | 61.7° |
| C17 | N3 | C20 | H20 | 177.4° | 176.0° |
| C17 | N3 | C20 | H21 | 58.9° | 56.0° |
| N3 | C16 | O2 | C14 | 179.7° | 179.9° |
| N3 | C16 | C14 | C15 | 124.5° | 145.3° |
| N3 | C16 | C14 | C13 | 60.2° | 35.1° |
| C16 | N3 | C17 | H15 | 121.5° | 124.3° |
| C16 | N3 | C17 | H14 | 2.9° | 4.3° |
| C16 | N3 | C20 | H20 | 2.6° | 4.2° |
| C16 | N3 | C20 | H21 | 121.2° | 124.2° |
| O2 | C16 | C14 | C15 | 55.2° | 34.8° |
| O2 | C16 | C14 | C13 | 120.2° | 144.8° |
| C16 | C14 | C15 | C13 | 175.6° | 179.6° |
| C16 | C14 | C15 | N2 | 173.8° | 180.0° |
| C16 | C14 | C13 | C12 | 174.0° | 179.7° |
| C16 | C14 | C13 | H12 | 6.0° | 0.3° |
| C16 | C14 | C15 | H13 | 6.2° | 0.3° |
| C14 | C15 | N2 | H13 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 1.6° | 0.1° |
| C14 | C15 | N2 | C11 | 0.2° | 0.6° |
| C15 | C14 | C13 | H12 | 178.5° | 180.0° |
| C13 | C14 | C15 | N2 | 1.8° | 0.4° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H11 | 179.8° | 180.0° |
| C13 | C14 | C15 | H13 | 178.2° | 179.9° |
| C15 | N2 | C11 | C12 | 1.8° | 0.5° |
| C15 | N2 | C11 | O1 | 174.4° | 179.7° |
| C13 | C12 | C11 | N2 | 2.0° | 0.2° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | O1 | 174.3° | 180.0° |
| N2 | C11 | C12 | O1 | 176.3° | 179.8° |
| N2 | C11 | O1 | C10 | 109.9° | 0.2° |
| N2 | C11 | C12 | H11 | 178.0° | 179.7° |
| C11 | N2 | C15 | H13 | 179.8° | 179.7° |
| C12 | C11 | O1 | C10 | 73.6° | 180.0° |
| C11 | C12 | C13 | H12 | 179.8° | 180.0° |
| C11 | O1 | C10 | C9 | 162.2° | 180.0° |
| C11 | O1 | C10 | H9 | 77.8° | 59.9° |
| C11 | O1 | C10 | H10 | 42.3° | 60.1° |
| O1 | C11 | C12 | H11 | 5.7° | 0.1° |
| O1 | C10 | C9 | H9 | 119.9° | 120.1° |
| O1 | C10 | C9 | H10 | 119.9° | 120.0° |
| O1 | C10 | C9 | C7 | 126.8° | 84.1° |
| O1 | C10 | C9 | C6 | 54.2° | 95.9° |
| O1 | C10 | H9 | H10 | 120.2° | 120.0° |
| C10 | C9 | C7 | C8 | 2.1° | 0.0° |
| C10 | C9 | C7 | C6 | 179.2° | 180.0° |
| C10 | C9 | C7 | O | 178.8° | 180.0° |
| C10 | C9 | C6 | C4 | 1.4° | 0.0° |
| C10 | C9 | C6 | N1 | 178.9° | 180.0° |
| C9 | C10 | H9 | H10 | 120.2° | 120.0° |
| C8 | C7 | C9 | O | 179.0° | 180.0° |
| C8 | C7 | C9 | C6 | 178.7° | 180.0° |
| C8 | C7 | O | N1 | 179.0° | 180.0° |
| C7 | C8 | H8 | H6 | 120.0° | 120.0° |
| C7 | C8 | H8 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C7 | C9 | C6 | C4 | 179.3° | 180.0° |
| C7 | C9 | C6 | N1 | 0.4° | 0.0° |
| C9 | C7 | O | N1 | 0.3° | 0.0° |
| C9 | C7 | C8 | H8 | 179.0° | 90.0° |
| C9 | C7 | C8 | H6 | 59.0° | 150.0° |
| C9 | C7 | C8 | H7 | 61.0° | 30.0° |
| C7 | C9 | C10 | H9 | 6.9° | 155.8° |
| C7 | C9 | C10 | H10 | 113.3° | 35.9° |
| C6 | C9 | C7 | O | 0.4° | 0.0° |
| C9 | C6 | C4 | N1 | 179.7° | 180.0° |
| C9 | C6 | C4 | C5 | 57.6° | 140.4° |
| C9 | C6 | C4 | C3 | 118.9° | 39.6° |
| C9 | C6 | N1 | O | 0.2° | 0.0° |
| C6 | C9 | C10 | H9 | 174.1° | 24.1° |
| C6 | C9 | C10 | H10 | 65.7° | 144.1° |
| C7 | O | N1 | C6 | 0.0° | 0.0° |
| O | C7 | C8 | H8 | 0.0° | 90.0° |
| O | C7 | C8 | H6 | 120.0° | 30.0° |
| O | C7 | C8 | H7 | 120.0° | 150.0° |
| C6 | C4 | C5 | N | 175.1° | 179.8° |
| C6 | C4 | C5 | C3 | 176.7° | 180.0° |
| C4 | C6 | N1 | O | 179.5° | 180.0° |
| C6 | C4 | C3 | C2 | 175.2° | 180.0° |
| C6 | C4 | C5 | H5 | 4.9° | 0.0° |
| C6 | C4 | C3 | H4 | 4.8° | 0.1° |
| N1 | C6 | C4 | C5 | 122.1° | 39.6° |
| N1 | C6 | C4 | C3 | 61.4° | 140.4° |
| N | C5 | C4 | H5 | 180.0° | 179.8° |
| N | C5 | C4 | C3 | 1.6° | 0.3° |
| C5 | N | C1 | C | 177.5° | 180.0° |
| C5 | N | C1 | C2 | 1.1° | 0.1° |
| C4 | C5 | N | C1 | 0.3° | 0.2° |
| C5 | C4 | C3 | C2 | 1.5° | 0.0° |
| C5 | C4 | C3 | H4 | 178.6° | 180.0° |
| N | C1 | C | C2 | 178.7° | 179.9° |
| N | C1 | C2 | C3 | 1.2° | 0.3° |
| N | C1 | C2 | H3 | 178.8° | 180.0° |
| C1 | N | C5 | H5 | 179.7° | 180.0° |
| N | C1 | C | H1 | 0.0° | 90.0° |
| N | C1 | C | H2 | 120.0° | 150.0° |
| N | C1 | C | H | 120.0° | 30.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.2° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | H3 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 178.4° | 180.0° |
| C | C1 | C2 | C3 | 177.4° | 179.8° |
| C | C1 | C2 | H3 | 2.6° | 0.1° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C2 | C1 | C | H1 | 178.7° | 90.0° |
| C2 | C1 | C | H2 | 61.4° | 30.0° |
| C2 | C1 | C | H | 58.6° | 150.0° |
| C1 | C2 | C3 | H4 | 179.8° | 179.7° |
| H3 | C2 | C3 | H4 | 0.2° | 0.0° |
| H8 | C8 | H6 | H7 | 120.0° | 120.0° |
| H1 | C | H2 | H | 120.0° | 120.0° |
| H11 | C12 | C13 | H12 | 0.2° | 0.0° |
| H15 | C17 | C18 | H16 | 59.7° | 58.0° |
| H15 | C17 | C18 | H17 | 179.4° | 178.2° |
| H14 | C17 | C18 | H16 | 58.9° | 61.9° |
| H14 | C17 | C18 | H17 | 60.8° | 58.3° |
| H19 | C19 | C20 | H20 | 60.1° | 58.3° |
| H19 | C19 | C20 | H21 | 178.6° | 178.3° |
| H18 | C19 | C20 | H20 | 59.6° | 61.8° |
| H18 | C19 | C20 | H21 | 59.0° | 58.2° |
