QEW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | O1 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | doub | 1.41Å | 1.49Å | Aromatic |
| C2 | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.42Å | Aromatic |
| O1 | C7 | sing | 1.36Å | 1.40Å | |
| C3 | C4 | sing | 1.42Å | 1.39Å | Aromatic |
| C1 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| N1 | C5 | sing | 1.31Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.51Å | |
| C15 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| S1 | C16 | sing | 1.76Å | 1.70Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | N2 | sing | 1.35Å | 1.38Å | Aromatic |
| O3 | C17 | doub | 1.22Å | 1.22Å | |
| C16 | N2 | doub | 1.29Å | 1.33Å | Aromatic |
| C16 | N3 | sing | 1.38Å | 1.43Å | |
| C17 | N3 | sing | 1.35Å | 1.42Å | |
| C17 | N4 | sing | 1.35Å | 1.42Å | |
| C18 | N4 | sing | 1.47Å | 1.43Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | O2 | doub | 1.21Å | 1.22Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | O1 | C7 | 117.4° | 117.0° |
| O1 | C20 | H5 | 109.5° | 109.5° |
| O1 | C20 | H6 | 109.5° | 109.4° |
| O1 | C20 | H7 | 109.4° | 109.4° |
| C3 | C2 | C1 | 119.7° | 118.7° |
| C2 | C3 | C6 | 124.1° | 122.0° |
| C2 | C3 | C4 | 116.4° | 118.1° |
| C3 | C2 | H9 | 120.2° | 120.7° |
| C2 | C1 | N1 | 120.4° | 121.9° |
| C2 | C1 | H8 | 119.8° | 119.0° |
| C1 | C2 | H9 | 120.2° | 120.6° |
| C3 | C6 | C7 | 120.1° | 119.8° |
| C6 | C3 | C4 | 119.5° | 119.9° |
| C3 | C6 | H3 | 120.0° | 120.1° |
| C6 | C7 | O1 | 120.7° | 119.7° |
| C6 | C7 | C8 | 119.2° | 120.8° |
| C7 | C6 | H3 | 120.0° | 120.1° |
| O1 | C7 | C8 | 120.1° | 119.6° |
| C3 | C4 | C5 | 120.3° | 118.6° |
| C3 | C4 | C9 | 120.6° | 119.5° |
| C1 | N1 | C5 | 122.0° | 122.8° |
| N1 | C1 | H8 | 119.8° | 119.1° |
| C7 | C8 | C9 | 120.5° | 120.6° |
| C7 | C8 | C10 | 122.2° | 119.7° |
| C5 | C4 | C9 | 119.1° | 121.9° |
| C4 | C5 | N1 | 121.2° | 119.9° |
| C4 | C5 | H2 | 119.4° | 120.1° |
| C4 | C9 | C8 | 120.1° | 119.4° |
| C4 | C9 | H10 | 119.9° | 120.3° |
| N1 | C5 | H2 | 119.4° | 120.1° |
| C9 | C8 | C10 | 117.2° | 119.7° |
| C8 | C9 | H10 | 119.9° | 120.3° |
| C8 | C10 | C15 | 115.6° | 120.1° |
| C8 | C10 | C11 | 123.1° | 120.1° |
| C10 | C15 | C14 | 119.9° | 120.0° |
| C15 | C10 | C11 | 121.3° | 119.7° |
| C10 | C15 | H4 | 120.1° | 120.1° |
| C15 | C14 | S1 | 133.6° | 131.2° |
| C15 | C14 | C13 | 119.8° | 120.4° |
| C14 | C15 | H4 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.0° | 120.6° |
| C10 | C11 | H11 | 120.5° | 119.7° |
| S1 | C14 | C13 | 106.6° | 108.4° |
| C14 | S1 | C16 | 94.2° | 90.5° |
| C14 | C13 | C12 | 120.8° | 118.6° |
| C14 | C13 | N2 | 114.1° | 112.8° |
| C11 | C12 | C13 | 119.2° | 120.8° |
| C12 | C11 | H11 | 120.5° | 119.7° |
| C11 | C12 | H12 | 120.4° | 119.6° |
| S1 | C16 | N2 | 110.6° | 110.4° |
| S1 | C16 | N3 | 127.1° | 124.8° |
| C12 | C13 | N2 | 125.1° | 128.6° |
| C13 | C12 | H12 | 120.4° | 119.6° |
| C13 | N2 | C16 | 114.4° | 117.9° |
| O3 | C17 | N3 | 120.7° | 120.0° |
| O3 | C17 | N4 | 121.4° | 120.0° |
| N2 | C16 | N3 | 122.2° | 124.8° |
| C16 | N3 | C17 | 122.0° | 120.0° |
| C16 | N3 | H1 | 119.0° | 120.0° |
| N3 | C17 | N4 | 117.9° | 120.0° |
| C17 | N3 | H1 | 119.0° | 120.0° |
| C17 | N4 | C18 | 117.8° | 120.0° |
| C17 | N4 | H13 | 121.1° | 120.0° |
| N4 | C18 | C19 | 111.5° | 109.5° |
| C18 | N4 | H13 | 121.1° | 120.0° |
| N4 | C18 | H14 | 109.0° | 109.4° |
| N4 | C18 | H15 | 109.0° | 109.5° |
| C18 | C19 | O2 | 118.1° | 120.0° |
| C19 | C18 | H14 | 108.9° | 109.5° |
| C19 | C18 | H15 | 108.9° | 109.5° |
| C18 | C19 | H16 | 120.9° | 119.9° |
| O2 | C19 | H16 | 120.9° | 120.0° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H5 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | O1 | C7 | C6 | 17.4° | 0.0° |
| C20 | O1 | C7 | C8 | 162.6° | 180.0° |
| O1 | C20 | H5 | H6 | 120.0° | 120.0° |
| O1 | C20 | H5 | H7 | 120.0° | 120.0° |
| O1 | C20 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C2 | C3 | C6 | C4 | 179.5° | 179.9° |
| C2 | C3 | C6 | C7 | 179.6° | 180.0° |
| C3 | C2 | C1 | N1 | 0.9° | 0.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | C9 | 179.7° | 180.0° |
| C2 | C3 | C6 | H3 | 0.4° | 0.0° |
| C3 | C2 | C1 | H8 | 179.1° | 179.9° |
| C1 | C2 | C3 | C6 | 179.4° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | N1 | H8 | 180.0° | 179.9° |
| C2 | C1 | N1 | C5 | 1.1° | 0.1° |
| C3 | C6 | C7 | H3 | 180.0° | 180.0° |
| C3 | C6 | C7 | O1 | 179.9° | 180.0° |
| C3 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C3 | C4 | C5 | 180.0° | 179.9° |
| C6 | C3 | C4 | C9 | 0.8° | 0.1° |
| C6 | C3 | C2 | H9 | 0.6° | 0.1° |
| C6 | C7 | O1 | C8 | 179.9° | 180.0° |
| C7 | C6 | C3 | C4 | 0.1° | 0.1° |
| C6 | C7 | C8 | C9 | 0.6° | 0.0° |
| C6 | C7 | C8 | C10 | 178.4° | 180.0° |
| O1 | C7 | C8 | C9 | 179.3° | 180.0° |
| O1 | C7 | C8 | C10 | 1.6° | 0.0° |
| O1 | C7 | C6 | H3 | 0.1° | 0.0° |
| C7 | O1 | C20 | H5 | 180.0° | 180.0° |
| C7 | O1 | C20 | H6 | 60.0° | 60.0° |
| C7 | O1 | C20 | H7 | 60.0° | 60.0° |
| C3 | C4 | C5 | C9 | 179.2° | 180.0° |
| C3 | C4 | C5 | N1 | 0.3° | 0.0° |
| C3 | C4 | C9 | C8 | 1.4° | 0.0° |
| C3 | C4 | C5 | H2 | 179.7° | 180.0° |
| C4 | C3 | C6 | H3 | 179.9° | 179.9° |
| C4 | C3 | C2 | H9 | 179.9° | 180.0° |
| C3 | C4 | C9 | H10 | 178.6° | 179.9° |
| C1 | N1 | C5 | C4 | 0.5° | 0.0° |
| C1 | N1 | C5 | H2 | 179.5° | 180.0° |
| N1 | C1 | C2 | H9 | 179.1° | 179.9° |
| C7 | C8 | C9 | C4 | 1.3° | 0.0° |
| C7 | C8 | C9 | C10 | 177.8° | 180.0° |
| C7 | C8 | C10 | C15 | 51.2° | 130.3° |
| C7 | C8 | C10 | C11 | 129.9° | 50.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H10 | 178.7° | 180.0° |
| C4 | C5 | N1 | H2 | 180.0° | 180.0° |
| C5 | C4 | C9 | C8 | 179.4° | 180.0° |
| C5 | C4 | C9 | H10 | 0.7° | 0.1° |
| C9 | C4 | C5 | N1 | 179.6° | 180.0° |
| C4 | C9 | C8 | H10 | 180.0° | 179.9° |
| C4 | C9 | C8 | C10 | 179.2° | 180.0° |
| C9 | C4 | C5 | H2 | 0.5° | 0.1° |
| C5 | N1 | C1 | H8 | 178.9° | 180.0° |
| C9 | C8 | C10 | C15 | 126.6° | 49.7° |
| C9 | C8 | C10 | C11 | 52.3° | 130.1° |
| C8 | C10 | C15 | C11 | 178.9° | 179.8° |
| C8 | C10 | C15 | C14 | 179.5° | 180.0° |
| C8 | C10 | C11 | C12 | 179.7° | 180.0° |
| C8 | C10 | C15 | H4 | 0.5° | 0.0° |
| C10 | C8 | C9 | H10 | 0.8° | 0.0° |
| C8 | C10 | C11 | H11 | 0.3° | 0.1° |
| C10 | C15 | C14 | H4 | 180.0° | 179.9° |
| C10 | C15 | C14 | S1 | 179.5° | 180.0° |
| C10 | C15 | C14 | C13 | 0.8° | 0.0° |
| C15 | C10 | C11 | C12 | 0.9° | 0.3° |
| C15 | C10 | C11 | H11 | 179.1° | 179.7° |
| C14 | C15 | C10 | C11 | 0.6° | 0.3° |
| C15 | C14 | S1 | C13 | 178.9° | 180.0° |
| C15 | C14 | S1 | C16 | 179.2° | 180.0° |
| C15 | C14 | C13 | C12 | 1.3° | 0.3° |
| C15 | C14 | C13 | N2 | 179.7° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.4° | 0.0° |
| C11 | C10 | C15 | H4 | 179.4° | 179.8° |
| C10 | C11 | C12 | H12 | 178.7° | 180.0° |
| S1 | C14 | C13 | C12 | 179.7° | 179.7° |
| S1 | C14 | C13 | N2 | 0.6° | 0.0° |
| C14 | S1 | C16 | N2 | 0.1° | 0.1° |
| C14 | S1 | C16 | N3 | 177.2° | 180.0° |
| S1 | C14 | C15 | H4 | 0.5° | 0.1° |
| C14 | C13 | C12 | C11 | 1.6° | 0.3° |
| C13 | C14 | S1 | C16 | 0.4° | 0.0° |
| C14 | C13 | C12 | N2 | 179.0° | 179.7° |
| C14 | C13 | N2 | C16 | 0.6° | 0.1° |
| C13 | C14 | C15 | H4 | 179.2° | 179.9° |
| C14 | C13 | C12 | H12 | 178.5° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | N2 | 179.4° | 180.0° |
| S1 | C16 | N2 | C13 | 0.3° | 0.2° |
| S1 | C16 | N2 | N3 | 177.4° | 179.9° |
| S1 | C16 | N3 | C17 | 7.5° | 179.8° |
| S1 | C16 | N3 | H1 | 172.5° | 0.2° |
| C12 | C13 | N2 | C16 | 179.6° | 179.6° |
| C13 | C12 | C11 | H11 | 178.6° | 180.0° |
| C13 | N2 | C16 | N3 | 177.7° | 180.0° |
| N2 | C13 | C12 | H12 | 0.5° | 0.0° |
| O3 | C17 | N3 | C16 | 2.2° | 0.0° |
| O3 | C17 | N3 | N4 | 179.2° | 180.0° |
| O3 | C17 | N4 | C18 | 0.9° | 0.0° |
| O3 | C17 | N3 | H1 | 177.8° | 180.0° |
| O3 | C17 | N4 | H13 | 179.1° | 179.9° |
| N2 | C16 | N3 | C17 | 175.6° | 0.0° |
| N2 | C16 | N3 | H1 | 4.4° | 180.0° |
| C16 | N3 | C17 | H1 | 180.0° | 180.0° |
| C16 | N3 | C17 | N4 | 178.6° | 180.0° |
| N3 | C17 | N4 | C18 | 179.9° | 180.0° |
| N3 | C17 | N4 | H13 | 0.1° | 0.1° |
| C17 | N4 | C18 | H13 | 180.0° | 179.9° |
| C17 | N4 | C18 | C19 | 98.1° | 180.0° |
| N4 | C17 | N3 | H1 | 1.4° | 0.0° |
| C17 | N4 | C18 | H14 | 141.6° | 60.0° |
| C17 | N4 | C18 | H15 | 22.2° | 59.9° |
| N4 | C18 | C19 | H14 | 120.3° | 120.0° |
| N4 | C18 | C19 | H15 | 120.3° | 120.0° |
| N4 | C18 | C19 | O2 | 5.9° | 124.9° |
| N4 | C18 | H14 | H15 | 119.1° | 120.0° |
| N4 | C18 | C19 | H16 | 174.1° | 55.0° |
| C18 | C19 | O2 | H16 | 180.0° | 179.9° |
| C19 | C18 | N4 | H13 | 81.9° | 0.1° |
| C19 | C18 | H14 | H15 | 119.0° | 120.0° |
| O2 | C19 | C18 | H14 | 114.4° | 5.0° |
| O2 | C19 | C18 | H15 | 126.2° | 115.1° |
| H5 | C20 | H6 | H7 | 120.0° | 120.0° |
| H8 | C1 | C2 | H9 | 0.9° | 0.0° |
| H11 | C11 | C12 | H12 | 1.3° | 0.0° |
| H13 | N4 | C18 | H14 | 38.4° | 120.1° |
| H13 | N4 | C18 | H15 | 157.8° | 119.9° |
| H14 | C18 | C19 | H16 | 65.6° | 175.0° |
| H15 | C18 | C19 | H16 | 53.8° | 65.0° |
