QHG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N5 | sing | 1.47Å | 1.49Å | |
| N5 | C6 | sing | 1.47Å | 1.48Å | |
| N5 | C14 | sing | 1.47Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | O26 | sing | 1.36Å | 1.37Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C21 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.35Å | 1.34Å | |
| C22 | C23 | sing | 1.46Å | 1.52Å | |
| C23 | O24 | doub | 1.22Å | 1.26Å | |
| C23 | O25 | sing | 1.35Å | 1.27Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 108.5° | 109.5° |
| C1 | C2 | C4 | 108.6° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.3° | 109.5° |
| C3 | C2 | C4 | 111.9° | 109.4° |
| C3 | C2 | H2 | 109.3° | 109.5° |
| C2 | C3 | H31C | 109.5° | 109.5° |
| C2 | C3 | H32C | 109.5° | 109.5° |
| C2 | C3 | H33C | 109.4° | 109.4° |
| C2 | C4 | N5 | 110.9° | 109.5° |
| C4 | C2 | H2 | 109.2° | 109.4° |
| C2 | C4 | H41C | 109.1° | 109.5° |
| C2 | C4 | H42C | 109.1° | 109.5° |
| C4 | N5 | C6 | 113.2° | 111.0° |
| C4 | N5 | C14 | 111.1° | 111.0° |
| N5 | C4 | H41C | 109.1° | 109.5° |
| N5 | C4 | H42C | 109.1° | 109.5° |
| C6 | N5 | C14 | 114.3° | 110.2° |
| N5 | C6 | C7 | 108.2° | 108.5° |
| N5 | C6 | H61C | 109.8° | 109.6° |
| N5 | C6 | H62C | 109.8° | 109.6° |
| N5 | C14 | C13 | 113.2° | 110.5° |
| N5 | C14 | C15 | 109.2° | 109.3° |
| N5 | C14 | H14 | 107.6° | 109.3° |
| C6 | C7 | C8 | 109.7° | 110.0° |
| C7 | C6 | H61C | 109.8° | 109.7° |
| C7 | C6 | H62C | 109.8° | 109.6° |
| C6 | C7 | H71C | 109.4° | 109.4° |
| C6 | C7 | H72C | 109.4° | 109.5° |
| C7 | C8 | C9 | 118.4° | 118.4° |
| C7 | C8 | C13 | 121.8° | 121.7° |
| C8 | C7 | H71C | 109.4° | 109.3° |
| C8 | C7 | H72C | 109.4° | 109.4° |
| C9 | C8 | C13 | 119.7° | 119.9° |
| C8 | C9 | C10 | 119.6° | 120.3° |
| C8 | C9 | H9 | 120.2° | 119.9° |
| C8 | C13 | C12 | 119.8° | 119.8° |
| C8 | C13 | C14 | 121.5° | 121.8° |
| C9 | C10 | C11 | 121.5° | 119.7° |
| C9 | C10 | O26 | 119.3° | 120.1° |
| C10 | C9 | H9 | 120.2° | 119.8° |
| C11 | C10 | O26 | 119.3° | 120.2° |
| C10 | C11 | C12 | 118.6° | 119.8° |
| C10 | C11 | H11 | 120.7° | 120.1° |
| C10 | O26 | H26 | 109.5° | 114.0° |
| C11 | C12 | C13 | 120.8° | 120.4° |
| C12 | C11 | H11 | 120.7° | 120.0° |
| C11 | C12 | H12 | 119.6° | 119.8° |
| C12 | C13 | C14 | 118.6° | 118.4° |
| C13 | C12 | H12 | 119.6° | 119.7° |
| C13 | C14 | C15 | 111.2° | 109.3° |
| C13 | C14 | H14 | 107.7° | 109.4° |
| C14 | C15 | C16 | 120.9° | 119.8° |
| C14 | C15 | C20 | 120.1° | 119.9° |
| C15 | C14 | H14 | 107.7° | 109.1° |
| C16 | C15 | C20 | 118.9° | 120.3° |
| C15 | C16 | C17 | 120.5° | 120.2° |
| C15 | C16 | H16 | 119.8° | 119.9° |
| C15 | C20 | C19 | 120.6° | 120.2° |
| C15 | C20 | H20 | 119.7° | 119.9° |
| C16 | C17 | C18 | 120.3° | 119.8° |
| C17 | C16 | H16 | 119.8° | 119.9° |
| C16 | C17 | H17 | 119.8° | 120.1° |
| C17 | C18 | C19 | 119.1° | 119.7° |
| C17 | C18 | C21 | 122.8° | 120.2° |
| C18 | C17 | H17 | 119.8° | 120.1° |
| C19 | C18 | C21 | 118.1° | 120.1° |
| C18 | C19 | C20 | 120.6° | 119.8° |
| C18 | C19 | H19 | 119.7° | 120.2° |
| C18 | C21 | C22 | 120.8° | 120.0° |
| C18 | C21 | H21 | 119.6° | 120.0° |
| C19 | C20 | H20 | 119.7° | 119.9° |
| C20 | C19 | H19 | 119.7° | 120.1° |
| C21 | C22 | C23 | 113.9° | 120.0° |
| C22 | C21 | H21 | 119.6° | 120.0° |
| C21 | C22 | H22 | 123.0° | 120.0° |
| C22 | C23 | O24 | 113.3° | 120.0° |
| C22 | C23 | O25 | 117.7° | 120.0° |
| C23 | C22 | H22 | 123.1° | 120.0° |
| O24 | C23 | O25 | 129.0° | 120.0° |
| C23 | O25 | H25 | 109.5° | 114.0° |
| H11C | C1 | H12C | 109.4° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.4° | 109.4° |
| H31C | C3 | H32C | 109.5° | 109.4° |
| H31C | C3 | H33C | 109.5° | 109.4° |
| H32C | C3 | H33C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.4° | 109.8° |
| H71C | C7 | H72C | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 119.8° | 120.0° |
| C1 | C2 | C3 | H2 | 119.1° | 120.0° |
| C1 | C2 | C4 | H2 | 119.1° | 120.0° |
| C1 | C2 | C4 | N5 | 178.8° | 175.1° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.1° |
| C2 | C1 | H12C | H13C | 120.0° | 120.1° |
| C1 | C2 | C3 | H31C | 180.0° | 60.0° |
| C1 | C2 | C3 | H32C | 60.0° | 180.0° |
| C1 | C2 | C3 | H33C | 60.0° | 60.0° |
| C1 | C2 | C4 | H41C | 61.0° | 64.9° |
| C1 | C2 | C4 | H42C | 58.6° | 55.1° |
| C3 | C2 | C4 | H2 | 121.2° | 120.0° |
| C3 | C2 | C4 | N5 | 61.5° | 64.9° |
| C3 | C2 | C1 | H11C | 180.0° | 178.8° |
| C3 | C2 | C1 | H12C | 60.0° | 61.2° |
| C3 | C2 | C1 | H13C | 60.0° | 58.8° |
| C2 | C3 | H31C | H32C | 120.0° | 120.1° |
| C2 | C3 | H31C | H33C | 120.0° | 120.0° |
| C2 | C3 | H32C | H33C | 120.0° | 120.0° |
| C3 | C2 | C4 | H41C | 58.7° | 55.1° |
| C3 | C2 | C4 | H42C | 178.3° | 175.1° |
| C2 | C4 | N5 | H41C | 120.2° | 120.0° |
| C2 | C4 | N5 | H42C | 120.2° | 120.0° |
| C2 | C4 | N5 | C6 | 88.0° | 75.7° |
| C2 | C4 | N5 | C14 | 141.8° | 161.4° |
| C4 | C2 | C1 | H11C | 58.1° | 61.2° |
| C4 | C2 | C1 | H12C | 61.9° | 58.7° |
| C4 | C2 | C1 | H13C | 178.2° | 178.7° |
| C4 | C2 | C3 | H31C | 60.2° | 60.0° |
| C4 | C2 | C3 | H32C | 179.8° | 60.0° |
| C4 | C2 | C3 | H33C | 59.8° | 180.0° |
| C2 | C4 | H41C | H42C | 119.3° | 120.0° |
| C4 | N5 | C6 | C14 | 128.6° | 123.4° |
| C4 | N5 | C6 | C7 | 169.0° | 165.3° |
| C4 | N5 | C14 | C13 | 163.7° | 176.1° |
| C4 | N5 | C14 | C15 | 71.8° | 63.7° |
| N5 | C4 | C2 | H2 | 59.7° | 55.1° |
| N5 | C4 | H41C | H42C | 119.4° | 120.0° |
| C4 | N5 | C6 | H61C | 71.2° | 75.0° |
| C4 | N5 | C6 | H62C | 49.2° | 45.6° |
| C4 | N5 | C14 | H14 | 44.8° | 55.6° |
| N5 | C6 | C7 | H61C | 119.8° | 119.7° |
| N5 | C6 | C7 | H62C | 119.8° | 119.7° |
| N5 | C6 | C7 | C8 | 56.9° | 50.4° |
| C6 | N5 | C14 | C13 | 34.1° | 52.7° |
| C6 | N5 | C14 | C15 | 158.6° | 172.9° |
| C6 | N5 | C4 | H41C | 151.8° | 164.3° |
| C6 | N5 | C4 | H42C | 32.2° | 44.4° |
| N5 | C6 | H61C | H62C | 120.6° | 120.5° |
| C6 | N5 | C14 | H14 | 84.8° | 67.8° |
| N5 | C6 | C7 | H71C | 176.9° | 170.5° |
| N5 | C6 | C7 | H72C | 63.1° | 69.8° |
| C14 | N5 | C6 | C7 | 62.4° | 71.3° |
| N5 | C14 | C13 | C8 | 2.4° | 17.7° |
| N5 | C14 | C13 | C12 | 177.3° | 162.6° |
| N5 | C14 | C13 | C15 | 123.4° | 120.2° |
| N5 | C14 | C13 | H14 | 118.9° | 120.4° |
| N5 | C14 | C15 | H14 | 116.6° | 119.5° |
| N5 | C14 | C15 | C16 | 73.0° | 140.0° |
| N5 | C14 | C15 | C20 | 106.5° | 40.3° |
| C14 | N5 | C4 | H41C | 21.6° | 41.4° |
| C14 | N5 | C4 | H42C | 98.0° | 78.6° |
| C14 | N5 | C6 | H61C | 57.4° | 48.4° |
| C14 | N5 | C6 | H62C | 177.8° | 169.0° |
| C6 | C7 | C8 | H71C | 120.0° | 120.1° |
| C6 | C7 | C8 | H72C | 120.0° | 120.2° |
| C6 | C7 | C8 | C9 | 152.9° | 163.1° |
| C6 | C7 | C8 | C13 | 28.1° | 17.0° |
| C7 | C6 | H61C | H62C | 120.5° | 120.5° |
| C6 | C7 | H71C | H72C | 119.9° | 119.8° |
| C7 | C8 | C9 | C13 | 179.1° | 179.9° |
| C7 | C8 | C9 | C10 | 178.8° | 179.8° |
| C7 | C8 | C13 | C12 | 179.4° | 179.8° |
| C7 | C8 | C13 | C14 | 0.3° | 0.6° |
| C8 | C7 | C6 | H61C | 63.0° | 69.3° |
| C8 | C7 | C6 | H62C | 176.7° | 170.1° |
| C8 | C7 | H71C | H72C | 119.9° | 119.7° |
| C7 | C8 | C9 | H9 | 1.2° | 0.2° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.8° | 0.0° |
| C8 | C9 | C10 | O26 | 179.1° | 180.0° |
| C9 | C8 | C13 | C12 | 0.4° | 0.1° |
| C9 | C8 | C13 | C14 | 179.3° | 179.5° |
| C9 | C8 | C7 | H71C | 32.9° | 43.0° |
| C9 | C8 | C7 | H72C | 87.1° | 76.6° |
| C13 | C8 | C9 | C10 | 0.2° | 0.1° |
| C8 | C13 | C12 | C11 | 0.5° | 0.1° |
| C8 | C13 | C12 | C14 | 179.7° | 179.7° |
| C8 | C13 | C14 | C15 | 125.8° | 137.9° |
| C8 | C13 | C14 | H14 | 116.5° | 102.7° |
| C13 | C8 | C7 | H71C | 148.1° | 137.1° |
| C13 | C8 | C7 | H72C | 91.9° | 103.2° |
| C13 | C8 | C9 | H9 | 179.8° | 179.9° |
| C8 | C13 | C12 | H12 | 179.5° | 179.9° |
| C9 | C10 | C11 | O26 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.7° | 0.1° |
| C9 | C10 | C11 | H11 | 179.3° | 180.0° |
| C9 | C10 | O26 | H26 | 180.0° | 90.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C9 | H9 | 179.2° | 180.0° |
| C11 | C10 | O26 | H26 | 0.1° | 90.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| O26 | C10 | C11 | C12 | 179.2° | 179.9° |
| O26 | C10 | C9 | H9 | 0.9° | 0.1° |
| O26 | C10 | C11 | H11 | 0.8° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 179.3° | 179.6° |
| C12 | C13 | C14 | C15 | 53.9° | 42.4° |
| C12 | C13 | C14 | H14 | 63.8° | 77.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 117.8° | 119.5° |
| C13 | C14 | C15 | C16 | 52.6° | 99.0° |
| C13 | C14 | C15 | C20 | 127.8° | 80.7° |
| C14 | C13 | C12 | H12 | 0.7° | 0.5° |
| C14 | C15 | C16 | C20 | 179.5° | 179.7° |
| C14 | C15 | C16 | C17 | 179.6° | 180.0° |
| C14 | C15 | C20 | C19 | 179.7° | 179.7° |
| C14 | C15 | C16 | H16 | 0.4° | 0.1° |
| C14 | C15 | C20 | H20 | 0.4° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.6° |
| C16 | C15 | C14 | H14 | 170.4° | 20.5° |
| C16 | C15 | C20 | H20 | 179.9° | 179.7° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.3° |
| C15 | C20 | C19 | C18 | 0.0° | 0.5° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C20 | C15 | C14 | H14 | 10.1° | 159.8° |
| C20 | C15 | C16 | H16 | 179.9° | 179.6° |
| C15 | C20 | C19 | H19 | 180.0° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | C21 | 179.8° | 180.0° |
| C17 | C18 | C19 | C21 | 179.6° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.2° |
| C17 | C18 | C21 | C22 | 33.6° | 180.0° |
| C18 | C17 | C16 | H16 | 179.9° | 179.9° |
| C17 | C18 | C19 | H19 | 179.8° | 179.9° |
| C17 | C18 | C21 | H21 | 146.4° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C19 | C18 | C21 | C22 | 146.9° | 0.0° |
| C18 | C19 | C20 | H20 | 179.9° | 179.8° |
| C19 | C18 | C17 | H17 | 179.8° | 180.0° |
| C19 | C18 | C21 | H21 | 33.1° | 180.0° |
| C21 | C18 | C19 | C20 | 179.8° | 179.8° |
| C18 | C21 | C22 | H21 | 180.0° | 179.9° |
| C18 | C21 | C22 | C23 | 179.9° | 180.0° |
| C21 | C18 | C17 | H17 | 0.2° | 0.0° |
| C21 | C18 | C19 | H19 | 0.2° | 0.0° |
| C18 | C21 | C22 | H22 | 0.1° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | O24 | 176.3° | 0.0° |
| C21 | C22 | C23 | O25 | 4.1° | 180.0° |
| C22 | C23 | O24 | O25 | 179.6° | 180.0° |
| C23 | C22 | C21 | H21 | 0.1° | 0.1° |
| C22 | C23 | O25 | H25 | 179.5° | 180.0° |
| O24 | C23 | C22 | H22 | 3.7° | 180.0° |
| O24 | C23 | O25 | H25 | 0.0° | 0.0° |
| O25 | C23 | C22 | H22 | 175.9° | 0.0° |
| H11C | C1 | H12C | H13C | 120.0° | 119.9° |
| H11C | C1 | C2 | H2 | 60.9° | 58.7° |
| H12C | C1 | C2 | H2 | 179.1° | 178.7° |
| H13C | C1 | C2 | H2 | 59.1° | 61.3° |
| H2 | C2 | C3 | H31C | 60.9° | 180.0° |
| H2 | C2 | C3 | H32C | 59.1° | 60.0° |
| H2 | C2 | C3 | H33C | 179.1° | 60.0° |
| H2 | C2 | C4 | H41C | 179.9° | 175.1° |
| H2 | C2 | C4 | H42C | 60.5° | 64.9° |
| H31C | C3 | H32C | H33C | 120.0° | 119.9° |
| H61C | C6 | C7 | H71C | 57.1° | 50.8° |
| H61C | C6 | C7 | H72C | 177.0° | 170.5° |
| H62C | C6 | C7 | H71C | 63.3° | 69.9° |
| H62C | C6 | C7 | H72C | 56.7° | 49.9° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| H20 | C20 | C19 | H19 | 0.0° | 0.1° |
| H21 | C21 | C22 | H22 | 179.9° | 180.0° |
