QZU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| C15 | C20 | sing | 1.42Å | 1.43Å | Aromatic |
| N2 | C13 | doub | 1.33Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C8 | doub | 1.22Å | 1.24Å | |
| C12 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C11 | sing | 1.35Å | 1.36Å | |
| C10 | C9 | doub | 1.33Å | 1.31Å | |
| C8 | C9 | sing | 1.47Å | 1.49Å | |
| C8 | N | sing | 1.35Å | 1.34Å | |
| C7 | N | sing | 1.46Å | 1.45Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C11 | C6 | sing | 1.51Å | 1.54Å | |
| C11 | O2 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C6 | C21 | sing | 1.51Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | O | sing | 1.43Å | 1.44Å | |
| C22 | C | sing | 1.38Å | 1.38Å | Aromatic |
| O | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 120.6° | 119.6° |
| C16 | C17 | C18 | 120.6° | 121.1° |
| C16 | C17 | H11 | 119.7° | 119.5° |
| C17 | C16 | H19 | 119.7° | 120.2° |
| C16 | C15 | C14 | 123.1° | 122.0° |
| C16 | C15 | C20 | 119.1° | 119.2° |
| C15 | C16 | H19 | 119.7° | 120.2° |
| C17 | C18 | C19 | 120.7° | 121.0° |
| C18 | C17 | H11 | 119.7° | 119.5° |
| C17 | C18 | H18 | 119.6° | 119.5° |
| C15 | C14 | N2 | 124.2° | 120.2° |
| C14 | C15 | C20 | 117.7° | 118.7° |
| C15 | C14 | H20 | 117.9° | 120.0° |
| C14 | N2 | C13 | 117.5° | 122.8° |
| N2 | C14 | H20 | 117.9° | 119.8° |
| C15 | C20 | C19 | 118.0° | 119.6° |
| C15 | C20 | C12 | 118.1° | 118.2° |
| N2 | C13 | C12 | 125.3° | 121.6° |
| N2 | C13 | H10 | 117.4° | 119.2° |
| C18 | C19 | C20 | 121.0° | 119.5° |
| C18 | C19 | H17 | 119.5° | 120.2° |
| C19 | C18 | H18 | 119.7° | 119.5° |
| C19 | C20 | C12 | 123.9° | 122.2° |
| C20 | C19 | H17 | 119.5° | 120.3° |
| C20 | C12 | C13 | 117.1° | 118.5° |
| C20 | C12 | N1 | 119.2° | 120.8° |
| C13 | C12 | N1 | 123.5° | 120.7° |
| C12 | C13 | H10 | 117.3° | 119.3° |
| O1 | C8 | C9 | 122.7° | 120.0° |
| O1 | C8 | N | 122.0° | 120.0° |
| C12 | N1 | C11 | 126.3° | 120.0° |
| C12 | N1 | H1 | 116.9° | 120.0° |
| N1 | C11 | C6 | 117.6° | 120.0° |
| N1 | C11 | O2 | 121.9° | 120.0° |
| C11 | N1 | H1 | 116.9° | 120.0° |
| C10 | C9 | C8 | 122.2° | 120.0° |
| C9 | C10 | H8 | 120.0° | 120.0° |
| C9 | C10 | H9 | 120.0° | 120.0° |
| C10 | C9 | H14 | 118.9° | 120.0° |
| C9 | C8 | N | 115.3° | 120.0° |
| C8 | C9 | H14 | 118.9° | 120.0° |
| C8 | N | C7 | 122.9° | 120.0° |
| C8 | N | H13 | 118.6° | 120.0° |
| N | C7 | C6 | 114.1° | 109.5° |
| N | C7 | H6 | 108.3° | 109.5° |
| N | C7 | H7 | 108.3° | 109.5° |
| C7 | N | H13 | 118.5° | 120.0° |
| C7 | C6 | C11 | 109.7° | 109.4° |
| C7 | C6 | C5 | 110.7° | 109.4° |
| C7 | C6 | C21 | 110.3° | 109.5° |
| C6 | C7 | H6 | 108.3° | 109.5° |
| C6 | C7 | H7 | 108.3° | 109.5° |
| C6 | C11 | O2 | 120.5° | 120.0° |
| C11 | C6 | C5 | 100.5° | 109.4° |
| C11 | C6 | C21 | 111.2° | 109.4° |
| C5 | C6 | C21 | 114.1° | 109.7° |
| C6 | C5 | C4 | 113.4° | 108.3° |
| C6 | C5 | H4 | 108.5° | 109.7° |
| C6 | C5 | H5 | 108.5° | 109.7° |
| C6 | C21 | C22 | 122.0° | 118.8° |
| C6 | C21 | C3 | 119.5° | 121.4° |
| C5 | C4 | O | 114.1° | 108.4° |
| C5 | C4 | H2 | 108.3° | 109.7° |
| C5 | C4 | H3 | 108.3° | 109.7° |
| C4 | C5 | H4 | 108.5° | 109.7° |
| C4 | C5 | H5 | 108.5° | 109.7° |
| C22 | C21 | C3 | 118.4° | 119.8° |
| C21 | C22 | C | 119.5° | 120.3° |
| C21 | C22 | H12 | 120.2° | 119.8° |
| C21 | C3 | O | 121.8° | 121.8° |
| C21 | C3 | C2 | 121.7° | 119.7° |
| C4 | O | C3 | 112.6° | 117.9° |
| O | C4 | H2 | 108.3° | 109.6° |
| O | C4 | H3 | 108.3° | 109.7° |
| C22 | C | CL | 118.8° | 120.0° |
| C22 | C | C1 | 121.8° | 120.0° |
| C | C22 | H12 | 120.3° | 119.9° |
| O | C3 | C2 | 116.6° | 118.5° |
| C3 | C2 | C1 | 119.3° | 120.2° |
| C3 | C2 | H15 | 120.4° | 119.9° |
| CL | C | C1 | 119.2° | 120.0° |
| C | C1 | C2 | 119.2° | 120.0° |
| C | C1 | H16 | 120.4° | 120.0° |
| C1 | C2 | H15 | 120.3° | 119.9° |
| C2 | C1 | H16 | 120.4° | 120.0° |
| H2 | C4 | H3 | 109.4° | 109.7° |
| H4 | C5 | H5 | 109.5° | 109.7° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H8 | C10 | H9 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H19 | 180.0° | 179.9° |
| C16 | C17 | C18 | H11 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 177.9° | 180.0° |
| C17 | C16 | C15 | C20 | 0.9° | 0.1° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.1° |
| C16 | C15 | C14 | C20 | 178.7° | 179.9° |
| C16 | C15 | C14 | N2 | 178.9° | 179.2° |
| C16 | C15 | C20 | C19 | 0.1° | 0.1° |
| C16 | C15 | C20 | C12 | 179.5° | 179.5° |
| C15 | C16 | C17 | H11 | 179.2° | 180.0° |
| C16 | C15 | C14 | H20 | 1.0° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C17 | C18 | C19 | H17 | 179.3° | 180.0° |
| C18 | C17 | C16 | H19 | 179.2° | 180.0° |
| C15 | C14 | N2 | H20 | 180.0° | 179.3° |
| C15 | C14 | N2 | C13 | 0.0° | 0.5° |
| C14 | C15 | C20 | C19 | 178.7° | 180.0° |
| C14 | C15 | C20 | C12 | 0.7° | 0.5° |
| C14 | C15 | C16 | H19 | 2.1° | 0.1° |
| N2 | C14 | C15 | C20 | 0.2° | 0.7° |
| C14 | N2 | C13 | C12 | 0.3° | 0.0° |
| C14 | N2 | C13 | H10 | 179.7° | 179.8° |
| C15 | C20 | C19 | C18 | 0.6° | 0.0° |
| C15 | C20 | C19 | C12 | 179.3° | 179.5° |
| C15 | C20 | C12 | C13 | 0.9° | 0.0° |
| C15 | C20 | C12 | N1 | 175.1° | 180.0° |
| C15 | C20 | C19 | H17 | 179.4° | 180.0° |
| C20 | C15 | C16 | H19 | 179.1° | 180.0° |
| C20 | C15 | C14 | H20 | 179.8° | 180.0° |
| N2 | C13 | C12 | C20 | 0.8° | 0.2° |
| N2 | C13 | C12 | H10 | 180.0° | 179.8° |
| N2 | C13 | C12 | N1 | 175.1° | 179.8° |
| C13 | N2 | C14 | H20 | 180.0° | 179.8° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | C12 | 178.7° | 179.5° |
| C19 | C18 | C17 | H11 | 180.0° | 180.0° |
| C19 | C20 | C12 | C13 | 178.4° | 179.5° |
| C19 | C20 | C12 | N1 | 5.6° | 0.5° |
| C20 | C19 | C18 | H18 | 179.3° | 180.0° |
| C20 | C12 | C13 | N1 | 175.9° | 180.0° |
| C20 | C12 | N1 | C11 | 102.1° | 151.3° |
| C20 | C12 | N1 | H1 | 77.9° | 28.9° |
| C20 | C12 | C13 | H10 | 179.2° | 180.0° |
| C12 | C20 | C19 | H17 | 1.3° | 0.5° |
| C13 | C12 | N1 | C11 | 73.6° | 28.7° |
| C13 | C12 | N1 | H1 | 106.3° | 151.1° |
| O1 | C8 | C9 | C10 | 0.9° | 0.0° |
| O1 | C8 | C9 | N | 179.7° | 180.0° |
| O1 | C8 | N | C7 | 4.4° | 0.0° |
| O1 | C8 | N | H13 | 175.6° | 180.0° |
| O1 | C8 | C9 | H14 | 179.1° | 180.0° |
| C12 | N1 | C11 | H1 | 180.0° | 179.8° |
| C12 | N1 | C11 | C6 | 178.9° | 174.3° |
| C12 | N1 | C11 | O2 | 3.1° | 5.7° |
| N1 | C12 | C13 | H10 | 4.9° | 0.0° |
| N1 | C11 | C6 | C7 | 38.5° | 54.0° |
| N1 | C11 | C6 | O2 | 178.0° | 180.0° |
| N1 | C11 | C6 | C5 | 78.1° | 173.9° |
| N1 | C11 | C6 | C21 | 160.8° | 65.9° |
| C10 | C9 | C8 | H14 | 180.0° | 180.0° |
| C10 | C9 | C8 | N | 178.8° | 180.0° |
| C9 | C10 | H8 | H9 | 180.0° | 180.0° |
| C9 | C8 | N | C7 | 175.3° | 180.0° |
| C8 | C9 | C10 | H8 | 0.0° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C9 | C8 | N | H13 | 4.7° | 0.0° |
| C8 | N | C7 | H13 | 180.0° | 180.0° |
| C8 | N | C7 | C6 | 120.8° | 174.6° |
| C8 | N | C7 | H6 | 118.6° | 65.3° |
| C8 | N | C7 | H7 | 0.1° | 54.6° |
| N | C8 | C9 | H14 | 1.2° | 0.0° |
| N | C7 | C6 | H6 | 120.7° | 120.0° |
| N | C7 | C6 | H7 | 120.7° | 120.0° |
| N | C7 | C6 | C11 | 170.3° | 62.0° |
| N | C7 | C6 | C5 | 79.6° | 57.9° |
| N | C7 | C6 | C21 | 47.6° | 178.1° |
| N | C7 | H6 | H7 | 117.9° | 120.0° |
| C7 | C6 | C11 | C5 | 116.7° | 119.9° |
| C7 | C6 | C11 | C21 | 122.2° | 119.9° |
| C7 | C6 | C11 | O2 | 143.4° | 126.0° |
| C7 | C6 | C5 | C21 | 125.1° | 120.1° |
| C7 | C6 | C5 | C4 | 123.7° | 168.3° |
| C7 | C6 | C21 | C22 | 38.8° | 42.1° |
| C7 | C6 | C21 | C3 | 145.0° | 137.9° |
| C7 | C6 | C5 | H4 | 115.8° | 48.6° |
| C7 | C6 | C5 | H5 | 3.1° | 71.9° |
| C6 | C7 | H6 | H7 | 117.9° | 120.0° |
| C6 | C7 | N | H13 | 59.3° | 5.4° |
| C11 | C6 | C5 | C21 | 119.0° | 120.1° |
| C11 | C6 | C5 | C4 | 120.4° | 71.8° |
| C11 | C6 | C21 | C22 | 83.1° | 77.7° |
| C11 | C6 | C21 | C3 | 93.1° | 102.3° |
| C6 | C11 | N1 | H1 | 1.1° | 5.9° |
| C11 | C6 | C5 | H4 | 0.1° | 168.5° |
| C11 | C6 | C5 | H5 | 119.0° | 47.9° |
| C11 | C6 | C7 | H6 | 49.7° | 58.0° |
| C11 | C6 | C7 | H7 | 68.9° | 178.0° |
| O2 | C11 | C6 | C5 | 99.9° | 6.1° |
| O2 | C11 | C6 | C21 | 21.2° | 114.1° |
| O2 | C11 | N1 | H1 | 176.9° | 174.1° |
| C6 | C5 | C4 | H4 | 120.6° | 119.7° |
| C6 | C5 | C4 | H5 | 120.6° | 119.7° |
| C5 | C6 | C21 | C22 | 164.1° | 162.2° |
| C5 | C6 | C21 | C3 | 19.7° | 17.8° |
| C6 | C5 | C4 | O | 39.2° | 64.7° |
| C6 | C5 | C4 | H2 | 159.9° | 55.0° |
| C6 | C5 | C4 | H3 | 81.5° | 175.5° |
| C6 | C5 | H4 | H5 | 118.2° | 120.6° |
| C5 | C6 | C7 | H6 | 159.7° | 177.9° |
| C5 | C6 | C7 | H7 | 41.1° | 62.2° |
| C21 | C6 | C5 | C4 | 1.4° | 48.2° |
| C6 | C21 | C22 | C3 | 176.2° | 180.0° |
| C6 | C21 | C22 | C | 174.1° | 179.9° |
| C6 | C21 | C3 | O | 2.2° | 0.3° |
| C6 | C21 | C3 | C2 | 176.3° | 179.8° |
| C21 | C6 | C5 | H4 | 119.2° | 71.5° |
| C21 | C6 | C5 | H5 | 122.0° | 168.0° |
| C21 | C6 | C7 | H6 | 73.1° | 61.8° |
| C21 | C6 | C7 | H7 | 168.3° | 58.1° |
| C6 | C21 | C22 | H12 | 5.9° | 0.2° |
| C5 | C4 | O | H2 | 120.7° | 119.8° |
| C5 | C4 | O | H3 | 120.7° | 119.8° |
| C5 | C4 | O | C3 | 58.4° | 49.1° |
| C5 | C4 | H2 | H3 | 117.9° | 120.6° |
| C4 | C5 | H4 | H5 | 118.2° | 120.6° |
| C21 | C22 | C | H12 | 180.0° | 179.9° |
| C22 | C21 | C3 | O | 178.5° | 179.7° |
| C22 | C21 | C3 | C2 | 0.0° | 0.2° |
| C21 | C22 | C | CL | 172.6° | 180.0° |
| C21 | C22 | C | C1 | 2.8° | 0.0° |
| C21 | C3 | O | C4 | 37.3° | 17.0° |
| C3 | C21 | C22 | C | 2.1° | 0.1° |
| C21 | C3 | O | C2 | 178.6° | 180.0° |
| C21 | C3 | C2 | C1 | 1.4° | 0.2° |
| C3 | C21 | C22 | H12 | 177.9° | 179.8° |
| C21 | C3 | C2 | H15 | 178.6° | 179.8° |
| C4 | O | C3 | C2 | 144.2° | 163.1° |
| O | C4 | H2 | H3 | 117.9° | 120.5° |
| O | C4 | C5 | H4 | 81.4° | 55.0° |
| O | C4 | C5 | H5 | 159.8° | 175.5° |
| C22 | C | CL | C1 | 175.6° | 180.0° |
| C22 | C | C1 | C2 | 1.5° | 0.0° |
| C22 | C | C1 | H16 | 178.5° | 179.9° |
| O | C3 | C2 | C1 | 177.2° | 179.7° |
| C3 | O | C4 | H2 | 179.1° | 70.7° |
| C3 | O | C4 | H3 | 62.3° | 168.8° |
| O | C3 | C2 | H15 | 2.8° | 0.2° |
| C3 | C2 | C1 | C | 0.7° | 0.1° |
| C3 | C2 | C1 | H15 | 180.0° | 180.0° |
| C3 | C2 | C1 | H16 | 179.4° | 180.0° |
| CL | C | C1 | C2 | 174.0° | 179.9° |
| CL | C | C22 | H12 | 7.4° | 0.0° |
| CL | C | C1 | H16 | 6.0° | 0.1° |
| C | C1 | C2 | H16 | 180.0° | 179.9° |
| C1 | C | C22 | H12 | 177.1° | 179.9° |
| C | C1 | C2 | H15 | 179.3° | 179.9° |
| H2 | C4 | C5 | H4 | 39.3° | 174.7° |
| H2 | C4 | C5 | H5 | 79.5° | 64.8° |
| H3 | C4 | C5 | H4 | 157.9° | 64.8° |
| H3 | C4 | C5 | H5 | 39.1° | 55.8° |
| H6 | C7 | N | H13 | 61.4° | 114.7° |
| H7 | C7 | N | H13 | 180.0° | 125.4° |
| H8 | C10 | C9 | H14 | 180.0° | 180.0° |
| H9 | C10 | C9 | H14 | 0.0° | 0.0° |
| H11 | C17 | C18 | H18 | 0.0° | 0.1° |
| H11 | C17 | C16 | H19 | 0.8° | 0.1° |
| H15 | C2 | C1 | H16 | 0.6° | 0.0° |
| H17 | C19 | C18 | H18 | 0.6° | 0.0° |
