HQW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | N1 | doub | 1.22Å | 1.21Å | |
| N1 | O29 | sing | 1.22Å | 1.21Å | |
| N1 | C23 | sing | 1.48Å | 1.51Å | |
| C15 | C10 | sing | 1.51Å | 1.50Å | |
| C21 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C14 | doub | 1.35Å | 1.36Å | |
| C10 | C8 | sing | 1.47Å | 1.48Å | |
| C17 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C14 | sing | 1.47Å | 1.47Å | |
| C8 | C4 | doub | 1.33Å | 1.35Å | |
| C4 | C3 | sing | 1.52Å | 1.49Å | |
| C4 | C5 | sing | 1.52Å | 1.49Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C20 | O26 | sing | 1.43Å | 1.43Å | |
| C5 | O24 | sing | 1.44Å | 1.40Å | |
| C2 | O24 | sing | 1.44Å | 1.40Å | |
| C2 | C6 | sing | 1.51Å | 1.50Å | |
| O26 | C13 | sing | 1.35Å | 1.39Å | |
| O25 | C6 | sing | 1.34Å | 1.39Å | |
| O25 | C13 | sing | 1.34Å | 1.40Å | |
| C6 | C7 | doub | 1.35Å | 1.32Å | |
| C13 | C11 | doub | 1.36Å | 1.38Å | |
| C7 | C9 | sing | 1.42Å | 1.45Å | |
| C7 | C12 | sing | 1.51Å | 1.48Å | |
| C11 | C16 | sing | 1.51Å | 1.51Å | |
| C11 | C9 | sing | 1.41Å | 1.54Å | |
| C9 | O27 | doub | 1.22Å | 1.23Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | N1 | O29 | 122.3° | 120.0° |
| O28 | N1 | C23 | 118.3° | 120.0° |
| O29 | N1 | C23 | 119.4° | 120.0° |
| N1 | C23 | C21 | 119.5° | 119.9° |
| N1 | C23 | C22 | 119.4° | 119.8° |
| C15 | C10 | C14 | 120.0° | 120.0° |
| C15 | C10 | C8 | 117.5° | 120.0° |
| C10 | C15 | H11 | 109.5° | 109.5° |
| C10 | C15 | H12 | 109.5° | 109.4° |
| C10 | C15 | H13 | 109.5° | 109.4° |
| C23 | C21 | C18 | 119.7° | 120.2° |
| C21 | C23 | C22 | 121.2° | 120.3° |
| C23 | C21 | H22 | 120.2° | 119.9° |
| C21 | C18 | C17 | 119.4° | 119.8° |
| C21 | C18 | H17 | 120.2° | 120.1° |
| C18 | C21 | H22 | 120.2° | 119.9° |
| C23 | C22 | C19 | 118.4° | 120.2° |
| C23 | C22 | H23 | 120.8° | 119.9° |
| C18 | C17 | C19 | 120.2° | 119.7° |
| C18 | C17 | C14 | 122.9° | 120.2° |
| C17 | C18 | H17 | 120.3° | 120.1° |
| C22 | C19 | C17 | 121.2° | 119.9° |
| C22 | C19 | H18 | 119.4° | 120.1° |
| C19 | C22 | H23 | 120.8° | 120.0° |
| C14 | C10 | C8 | 122.5° | 119.9° |
| C10 | C14 | C17 | 125.5° | 120.0° |
| C10 | C14 | H7 | 117.2° | 120.1° |
| C10 | C8 | C4 | 132.7° | 120.0° |
| C10 | C8 | H4 | 113.7° | 120.1° |
| C19 | C17 | C14 | 117.0° | 120.2° |
| C17 | C19 | H18 | 119.4° | 120.1° |
| C17 | C14 | H7 | 117.2° | 120.0° |
| C8 | C4 | C3 | 121.1° | 127.7° |
| C8 | C4 | C5 | 132.8° | 127.6° |
| C4 | C8 | H4 | 113.6° | 120.0° |
| C3 | C4 | C5 | 106.1° | 104.7° |
| C4 | C3 | C2 | 103.8° | 104.3° |
| C4 | C3 | H5 | 110.9° | 110.5° |
| C4 | C3 | H6 | 110.9° | 110.6° |
| C4 | C5 | O24 | 108.7° | 105.1° |
| C4 | C5 | H8 | 109.7° | 110.3° |
| C4 | C5 | H9 | 109.6° | 110.3° |
| C3 | C2 | O24 | 108.6° | 104.4° |
| C3 | C2 | C6 | 112.4° | 110.4° |
| C2 | C3 | H5 | 110.9° | 110.5° |
| C2 | C3 | H6 | 110.9° | 110.5° |
| C3 | C2 | H10 | 109.5° | 110.4° |
| C20 | O26 | C13 | 120.4° | 117.0° |
| O26 | C20 | H19 | 109.5° | 109.5° |
| O26 | C20 | H20 | 109.5° | 109.4° |
| O26 | C20 | H21 | 109.5° | 109.5° |
| C5 | O24 | C2 | 110.7° | 104.8° |
| O24 | C5 | H8 | 109.7° | 110.3° |
| O24 | C5 | H9 | 109.7° | 110.3° |
| O24 | C2 | C6 | 104.7° | 110.5° |
| O24 | C2 | H10 | 111.5° | 110.5° |
| C2 | C6 | O25 | 111.1° | 119.5° |
| C2 | C6 | C7 | 125.6° | 119.5° |
| C6 | C2 | H10 | 110.0° | 110.5° |
| O26 | C13 | O25 | 113.2° | 119.6° |
| O26 | C13 | C11 | 123.8° | 119.6° |
| C6 | O25 | C13 | 119.5° | 121.9° |
| O25 | C6 | C7 | 123.3° | 121.0° |
| O25 | C13 | C11 | 123.0° | 120.8° |
| C6 | C7 | C9 | 120.9° | 119.1° |
| C6 | C7 | C12 | 125.5° | 120.4° |
| C13 | C11 | C16 | 122.5° | 120.6° |
| C13 | C11 | C9 | 116.3° | 118.9° |
| C9 | C7 | C12 | 113.6° | 120.5° |
| C7 | C9 | C11 | 116.9° | 118.3° |
| C7 | C9 | O27 | 114.6° | 120.8° |
| C7 | C12 | H1 | 109.5° | 109.5° |
| C7 | C12 | H2 | 109.5° | 109.5° |
| C7 | C12 | H3 | 109.4° | 109.5° |
| C16 | C11 | C9 | 121.2° | 120.5° |
| C11 | C16 | H14 | 109.5° | 109.4° |
| C11 | C16 | H15 | 109.5° | 109.5° |
| C11 | C16 | H16 | 109.5° | 109.5° |
| C11 | C9 | O27 | 128.5° | 120.9° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H1 | C12 | H3 | 109.5° | 109.5° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 110.4° |
| H8 | C5 | H9 | 109.5° | 110.3° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H13 | 109.4° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H14 | C16 | H16 | 109.4° | 109.5° |
| H15 | C16 | H16 | 109.4° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.5° |
| H19 | C20 | H21 | 109.5° | 109.5° |
| H20 | C20 | H21 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | N1 | O29 | C23 | 179.9° | 179.9° |
| O28 | N1 | C23 | C21 | 0.0° | 180.0° |
| O28 | N1 | C23 | C22 | 180.0° | 0.2° |
| O29 | N1 | C23 | C21 | 179.9° | 0.0° |
| O29 | N1 | C23 | C22 | 0.1° | 179.7° |
| N1 | C23 | C21 | C22 | 180.0° | 179.8° |
| N1 | C23 | C21 | C18 | 180.0° | 180.0° |
| N1 | C23 | C22 | C19 | 179.9° | 179.7° |
| N1 | C23 | C21 | H22 | 0.0° | 0.2° |
| N1 | C23 | C22 | H23 | 0.1° | 0.3° |
| C15 | C10 | C14 | C8 | 178.6° | 180.0° |
| C15 | C10 | C14 | C17 | 0.6° | 7.7° |
| C15 | C10 | C8 | C4 | 179.5° | 3.8° |
| C15 | C10 | C8 | H4 | 0.5° | 176.2° |
| C15 | C10 | C14 | H7 | 179.4° | 172.3° |
| C10 | C15 | H11 | H12 | 120.0° | 120.0° |
| C10 | C15 | H11 | H13 | 120.0° | 120.0° |
| C10 | C15 | H12 | H13 | 120.0° | 120.0° |
| C23 | C21 | C18 | H22 | 180.0° | 179.8° |
| C23 | C21 | C18 | C17 | 0.1° | 0.0° |
| C21 | C23 | C22 | C19 | 0.1° | 0.5° |
| C23 | C21 | C18 | H17 | 179.9° | 180.0° |
| C21 | C23 | C22 | H23 | 179.9° | 180.0° |
| C18 | C21 | C23 | C22 | 0.0° | 0.2° |
| C21 | C18 | C17 | H17 | 180.0° | 180.0° |
| C21 | C18 | C17 | C19 | 0.2° | 0.0° |
| C21 | C18 | C17 | C14 | 179.6° | 179.7° |
| C23 | C22 | C19 | H23 | 180.0° | 179.5° |
| C23 | C22 | C19 | C17 | 0.1° | 0.5° |
| C23 | C22 | C19 | H18 | 180.0° | 179.5° |
| C22 | C23 | C21 | H22 | 180.0° | 180.0° |
| C18 | C17 | C19 | C22 | 0.2° | 0.2° |
| C18 | C17 | C14 | C10 | 72.9° | 140.7° |
| C18 | C17 | C19 | C14 | 179.4° | 179.7° |
| C18 | C17 | C14 | H7 | 107.1° | 39.3° |
| C18 | C17 | C19 | H18 | 179.8° | 179.7° |
| C17 | C18 | C21 | H22 | 179.9° | 179.8° |
| C22 | C19 | C17 | H18 | 180.0° | 180.0° |
| C22 | C19 | C17 | C14 | 179.6° | 179.9° |
| C10 | C14 | C17 | C19 | 106.4° | 39.6° |
| C10 | C14 | C17 | H7 | 180.0° | 180.0° |
| C14 | C10 | C8 | C4 | 0.9° | 176.2° |
| C14 | C10 | C8 | H4 | 179.1° | 3.8° |
| C14 | C10 | C15 | H11 | 180.0° | 95.5° |
| C14 | C10 | C15 | H12 | 60.0° | 144.5° |
| C14 | C10 | C15 | H13 | 60.0° | 24.5° |
| C8 | C10 | C14 | C17 | 179.1° | 172.3° |
| C10 | C8 | C4 | H4 | 180.0° | 180.0° |
| C10 | C8 | C4 | C3 | 179.9° | 172.2° |
| C10 | C8 | C4 | C5 | 0.7° | 7.8° |
| C8 | C10 | C14 | H7 | 0.9° | 7.7° |
| C8 | C10 | C15 | H11 | 1.4° | 84.5° |
| C8 | C10 | C15 | H12 | 118.7° | 35.5° |
| C8 | C10 | C15 | H13 | 121.3° | 155.5° |
| C19 | C17 | C14 | H7 | 73.6° | 140.4° |
| C19 | C17 | C18 | H17 | 179.8° | 180.0° |
| C17 | C19 | C22 | H23 | 179.9° | 180.0° |
| C14 | C17 | C18 | H17 | 0.4° | 0.3° |
| C14 | C17 | C19 | H18 | 0.4° | 0.0° |
| C8 | C4 | C3 | C5 | 179.4° | 180.0° |
| C8 | C4 | C3 | C2 | 166.4° | 179.6° |
| C8 | C4 | C5 | O24 | 167.2° | 155.8° |
| C8 | C4 | C3 | H5 | 47.4° | 60.9° |
| C8 | C4 | C3 | H6 | 74.5° | 61.6° |
| C8 | C4 | C5 | H8 | 72.9° | 85.3° |
| C8 | C4 | C5 | H9 | 47.3° | 36.8° |
| C4 | C3 | C2 | H5 | 119.1° | 118.7° |
| C4 | C3 | C2 | H6 | 119.1° | 118.8° |
| C3 | C4 | C5 | O24 | 13.5° | 24.2° |
| C4 | C3 | C2 | O24 | 10.6° | 23.5° |
| C4 | C3 | C2 | C6 | 104.8° | 142.3° |
| C3 | C4 | C8 | H4 | 0.1° | 7.8° |
| C4 | C3 | H5 | H6 | 122.6° | 122.6° |
| C3 | C4 | C5 | H8 | 106.3° | 94.7° |
| C3 | C4 | C5 | H9 | 133.4° | 143.1° |
| C4 | C3 | C2 | H10 | 132.6° | 95.2° |
| C5 | C4 | C3 | C2 | 14.2° | 0.3° |
| C4 | C5 | O24 | H8 | 119.9° | 118.9° |
| C4 | C5 | O24 | H9 | 119.9° | 118.9° |
| C4 | C5 | O24 | C2 | 6.9° | 40.2° |
| C5 | C4 | C8 | H4 | 179.3° | 172.1° |
| C5 | C4 | C3 | H5 | 133.2° | 119.1° |
| C5 | C4 | C3 | H6 | 104.9° | 118.4° |
| C4 | C5 | H8 | H9 | 120.3° | 122.1° |
| C3 | C2 | O24 | C5 | 2.4° | 39.6° |
| C3 | C2 | O24 | C6 | 120.3° | 118.7° |
| C3 | C2 | O24 | H10 | 120.8° | 118.7° |
| C3 | C2 | C6 | H10 | 122.3° | 122.5° |
| C3 | C2 | C6 | O25 | 54.3° | 65.0° |
| C3 | C2 | C6 | C7 | 128.4° | 115.0° |
| C2 | C3 | H5 | H6 | 122.6° | 122.5° |
| C20 | O26 | C13 | O25 | 34.9° | 0.3° |
| C20 | O26 | C13 | C11 | 144.2° | 180.0° |
| O26 | C20 | H19 | H20 | 120.0° | 120.0° |
| O26 | C20 | H19 | H21 | 120.0° | 120.0° |
| O26 | C20 | H20 | H21 | 120.0° | 119.9° |
| C5 | O24 | C2 | C6 | 117.8° | 158.3° |
| O24 | C5 | H8 | H9 | 120.4° | 122.1° |
| C5 | O24 | C2 | H10 | 123.2° | 79.1° |
| O24 | C2 | C6 | H10 | 120.0° | 122.6° |
| O24 | C2 | C6 | O25 | 63.4° | 49.9° |
| O24 | C2 | C6 | C7 | 113.9° | 130.1° |
| O24 | C2 | C3 | H5 | 129.7° | 95.2° |
| O24 | C2 | C3 | H6 | 108.5° | 142.4° |
| C2 | O24 | C5 | H8 | 113.0° | 78.7° |
| C2 | O24 | C5 | H9 | 126.8° | 159.2° |
| C2 | C6 | O25 | C7 | 177.4° | 180.0° |
| C2 | C6 | O25 | C13 | 178.7° | 180.0° |
| C2 | C6 | C7 | C9 | 178.8° | 180.0° |
| C2 | C6 | C7 | C12 | 2.4° | 0.0° |
| C6 | C2 | C3 | H5 | 14.3° | 23.5° |
| C6 | C2 | C3 | H6 | 136.1° | 98.9° |
| O26 | C13 | O25 | C6 | 179.5° | 179.7° |
| O26 | C13 | O25 | C11 | 179.1° | 179.7° |
| O26 | C13 | C11 | C16 | 1.0° | 0.3° |
| O26 | C13 | C11 | C9 | 179.7° | 179.7° |
| C13 | O26 | C20 | H19 | 180.0° | 180.0° |
| C13 | O26 | C20 | H20 | 60.0° | 59.9° |
| C13 | O26 | C20 | H21 | 60.0° | 60.0° |
| C6 | O25 | C13 | C11 | 0.4° | 0.0° |
| O25 | C6 | C7 | C9 | 1.8° | 0.0° |
| O25 | C6 | C7 | C12 | 179.4° | 180.0° |
| O25 | C6 | C2 | H10 | 176.6° | 172.5° |
| C13 | O25 | C6 | C7 | 1.3° | 0.0° |
| O25 | C13 | C11 | C16 | 179.9° | 180.0° |
| O25 | C13 | C11 | C9 | 1.3° | 0.0° |
| C6 | C7 | C9 | C12 | 178.9° | 180.0° |
| C6 | C7 | C9 | C11 | 0.8° | 0.0° |
| C6 | C7 | C9 | O27 | 179.0° | 180.0° |
| C6 | C7 | C12 | H1 | 180.0° | 180.0° |
| C6 | C7 | C12 | H2 | 60.0° | 60.0° |
| C6 | C7 | C12 | H3 | 60.0° | 60.0° |
| C7 | C6 | C2 | H10 | 6.1° | 7.5° |
| C13 | C11 | C9 | C7 | 0.7° | 0.0° |
| C13 | C11 | C16 | C9 | 178.6° | 180.0° |
| C13 | C11 | C9 | O27 | 179.5° | 180.0° |
| C13 | C11 | C16 | H14 | 180.0° | 0.0° |
| C13 | C11 | C16 | H15 | 60.0° | 119.9° |
| C13 | C11 | C16 | H16 | 60.0° | 120.0° |
| C7 | C9 | C11 | C16 | 179.4° | 180.0° |
| C7 | C9 | C11 | O27 | 179.7° | 180.0° |
| C9 | C7 | C12 | H1 | 1.2° | 0.0° |
| C9 | C7 | C12 | H2 | 118.9° | 120.0° |
| C9 | C7 | C12 | H3 | 121.2° | 120.0° |
| C12 | C7 | C9 | C11 | 179.6° | 180.0° |
| C12 | C7 | C9 | O27 | 0.1° | 0.0° |
| C7 | C12 | H1 | H2 | 120.0° | 120.0° |
| C7 | C12 | H1 | H3 | 120.0° | 120.0° |
| C7 | C12 | H2 | H3 | 120.0° | 120.0° |
| C16 | C11 | C9 | O27 | 0.9° | 0.0° |
| C11 | C16 | H14 | H15 | 120.0° | 120.0° |
| C11 | C16 | H14 | H16 | 120.0° | 120.0° |
| C11 | C16 | H15 | H16 | 120.0° | 120.1° |
| C9 | C11 | C16 | H14 | 1.4° | 180.0° |
| C9 | C11 | C16 | H15 | 118.6° | 60.0° |
| C9 | C11 | C16 | H16 | 121.4° | 60.0° |
| H1 | C12 | H2 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H10 | 108.3° | 146.0° |
| H6 | C3 | C2 | H10 | 13.5° | 23.6° |
| H11 | C15 | H12 | H13 | 120.0° | 120.1° |
| H14 | C16 | H15 | H16 | 119.9° | 120.0° |
| H17 | C18 | C21 | H22 | 0.1° | 0.2° |
| H18 | C19 | C22 | H23 | 0.0° | 0.0° |
| H19 | C20 | H20 | H21 | 120.0° | 120.0° |
