QOU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | N2 | sing | 1.31Å | 1.32Å | Aromatic |
| C16 | C21 | sing | 1.42Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C12 | sing | 1.35Å | 1.36Å | |
| O | C | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.43Å | 1.39Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C12 | C3 | sing | 1.51Å | 1.54Å | |
| C12 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | C11 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N | sing | 1.47Å | 1.45Å | |
| N | C6 | sing | 1.40Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | CL | sing | 1.74Å | 1.74Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | 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 | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 120.6° | 119.5° |
| C17 | C18 | C19 | 120.7° | 121.1° |
| C18 | C17 | H10 | 119.7° | 120.2° |
| C17 | C18 | H21 | 119.7° | 119.4° |
| C17 | C16 | C15 | 123.2° | 121.9° |
| C17 | C16 | C21 | 119.0° | 119.3° |
| C16 | C17 | H10 | 119.7° | 120.3° |
| C18 | C19 | C20 | 120.6° | 121.0° |
| C18 | C19 | H20 | 119.6° | 119.5° |
| C19 | C18 | H21 | 119.6° | 119.5° |
| C16 | C15 | N2 | 124.2° | 120.1° |
| C15 | C16 | C21 | 117.8° | 118.8° |
| C16 | C15 | H9 | 117.9° | 120.0° |
| C15 | N2 | C14 | 117.4° | 122.9° |
| N2 | C15 | H9 | 117.9° | 119.9° |
| C16 | C21 | C20 | 118.1° | 119.6° |
| C16 | C21 | C13 | 118.1° | 118.2° |
| C19 | C20 | C21 | 121.0° | 119.5° |
| C19 | C20 | H11 | 119.5° | 120.3° |
| C20 | C19 | H20 | 119.7° | 119.5° |
| N2 | C14 | C13 | 125.2° | 121.6° |
| N2 | C14 | H22 | 117.4° | 119.2° |
| C20 | C21 | C13 | 123.8° | 122.2° |
| C21 | C20 | H11 | 119.5° | 120.3° |
| C21 | C13 | C14 | 117.4° | 118.5° |
| C21 | C13 | N1 | 118.5° | 120.8° |
| C14 | C13 | N1 | 124.0° | 120.7° |
| C13 | C14 | H22 | 117.4° | 119.3° |
| C13 | N1 | C12 | 126.4° | 120.0° |
| C13 | N1 | H1 | 116.8° | 120.0° |
| N1 | C12 | C3 | 117.0° | 120.0° |
| N1 | C12 | O1 | 122.6° | 120.0° |
| C12 | N1 | H1 | 116.8° | 120.0° |
| C | O | C1 | 111.2° | 114.0° |
| O | C | H17 | 109.5° | 109.5° |
| O | C | H18 | 109.4° | 109.4° |
| O | C | H19 | 109.5° | 109.4° |
| O | C1 | C2 | 119.5° | 109.4° |
| O | C1 | H15 | 106.9° | 109.5° |
| O | C1 | H16 | 106.9° | 109.5° |
| C1 | C2 | C3 | 113.2° | 109.4° |
| C1 | C2 | H13 | 108.5° | 109.5° |
| C1 | C2 | H14 | 108.5° | 109.5° |
| C2 | C1 | H15 | 106.9° | 109.5° |
| C2 | C1 | H16 | 106.9° | 109.4° |
| C2 | C3 | C12 | 112.4° | 109.3° |
| C2 | C3 | C4 | 110.4° | 109.3° |
| C2 | C3 | C11 | 107.9° | 109.2° |
| C3 | C2 | H13 | 108.5° | 109.5° |
| C3 | C2 | H14 | 108.5° | 109.5° |
| C3 | C12 | O1 | 120.4° | 120.0° |
| C12 | C3 | C4 | 103.7° | 109.3° |
| C12 | C3 | C11 | 109.6° | 109.2° |
| C4 | C3 | C11 | 113.0° | 110.5° |
| C3 | C4 | C5 | 112.3° | 108.8° |
| C3 | C4 | H2 | 108.7° | 109.6° |
| C3 | C4 | H3 | 108.8° | 109.7° |
| C3 | C11 | C10 | 119.9° | 119.0° |
| C3 | C11 | C6 | 120.7° | 121.5° |
| C4 | C5 | N | 110.0° | 107.8° |
| C5 | C4 | H2 | 108.8° | 109.6° |
| C5 | C4 | H3 | 108.8° | 109.6° |
| C4 | C5 | H4 | 109.4° | 109.8° |
| C4 | C5 | H5 | 109.3° | 109.8° |
| C10 | C11 | C6 | 119.4° | 119.5° |
| C11 | C10 | C9 | 119.4° | 120.3° |
| C11 | C10 | H8 | 120.3° | 119.8° |
| C11 | C6 | N | 120.5° | 120.8° |
| C11 | C6 | C7 | 119.9° | 120.1° |
| C10 | C9 | CL | 118.9° | 119.9° |
| C10 | C9 | C8 | 121.8° | 120.1° |
| C9 | C10 | H8 | 120.3° | 119.9° |
| C5 | N | C6 | 120.6° | 118.9° |
| N | C5 | H4 | 109.3° | 109.8° |
| N | C5 | H5 | 109.3° | 109.8° |
| C5 | N | H12 | 106.6° | 120.6° |
| N | C6 | C7 | 119.6° | 119.1° |
| C6 | N | H12 | 106.6° | 120.5° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C6 | C7 | H6 | 119.8° | 120.0° |
| CL | C9 | C8 | 119.3° | 119.9° |
| C9 | C8 | C7 | 119.2° | 119.9° |
| C9 | C8 | H7 | 120.4° | 120.0° |
| C8 | C7 | H6 | 119.9° | 119.9° |
| C7 | C8 | H7 | 120.4° | 120.1° |
| H2 | C4 | H3 | 109.5° | 109.6° |
| H4 | C5 | H5 | 109.5° | 109.8° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.4° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H10 | 180.0° | 179.9° |
| C17 | C18 | C19 | H21 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 177.9° | 180.0° |
| C18 | C17 | C16 | C21 | 0.3° | 0.1° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C17 | C18 | C19 | H20 | 179.7° | 180.0° |
| C16 | C17 | C18 | C19 | 0.7° | 0.1° |
| C17 | C16 | C15 | C21 | 178.3° | 179.9° |
| C17 | C16 | C15 | N2 | 177.6° | 179.8° |
| C17 | C16 | C21 | C20 | 0.4° | 0.1° |
| C17 | C16 | C21 | C13 | 177.1° | 179.9° |
| C17 | C16 | C15 | H9 | 2.4° | 0.1° |
| C16 | C17 | C18 | H21 | 179.3° | 180.0° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.0° |
| C19 | C18 | C17 | H10 | 179.3° | 180.0° |
| C18 | C19 | C20 | H11 | 179.6° | 180.0° |
| C16 | C15 | N2 | H9 | 180.0° | 179.7° |
| C16 | C15 | N2 | C14 | 0.2° | 0.4° |
| C15 | C16 | C21 | C20 | 178.7° | 180.0° |
| C15 | C16 | C21 | C13 | 1.2° | 0.1° |
| C15 | C16 | C17 | H10 | 2.1° | 0.1° |
| N2 | C15 | C16 | C21 | 0.6° | 0.4° |
| C15 | N2 | C14 | C13 | 0.4° | 0.1° |
| C15 | N2 | C14 | H22 | 179.6° | 180.0° |
| C16 | C21 | C20 | C19 | 0.8° | 0.0° |
| C16 | C21 | C20 | C13 | 177.4° | 180.0° |
| C16 | C21 | C13 | C14 | 1.0° | 0.2° |
| C16 | C21 | C13 | N1 | 175.2° | 179.9° |
| C21 | C16 | C15 | H9 | 179.4° | 180.0° |
| C21 | C16 | C17 | H10 | 179.7° | 180.0° |
| C16 | C21 | C20 | H11 | 179.3° | 180.0° |
| C19 | C20 | C21 | H11 | 180.0° | 180.0° |
| C19 | C20 | C21 | C13 | 176.6° | 180.0° |
| C20 | C19 | C18 | H21 | 179.7° | 179.9° |
| N2 | C14 | C13 | C21 | 0.2° | 0.2° |
| N2 | C14 | C13 | H22 | 180.0° | 179.9° |
| N2 | C14 | C13 | N1 | 175.8° | 180.0° |
| C14 | N2 | C15 | H9 | 179.8° | 180.0° |
| C20 | C21 | C13 | C14 | 178.3° | 179.8° |
| C20 | C21 | C13 | N1 | 2.2° | 0.0° |
| C21 | C20 | C19 | H20 | 179.6° | 180.0° |
| C21 | C13 | C14 | N1 | 176.0° | 179.7° |
| C21 | C13 | N1 | C12 | 102.9° | 173.7° |
| C21 | C13 | N1 | H1 | 77.1° | 6.5° |
| C13 | C21 | C20 | H11 | 3.4° | 0.0° |
| C21 | C13 | C14 | H22 | 179.8° | 179.7° |
| C14 | C13 | N1 | C12 | 73.0° | 6.6° |
| C14 | C13 | N1 | H1 | 107.0° | 173.2° |
| C13 | N1 | C12 | H1 | 180.0° | 179.8° |
| C13 | N1 | C12 | C3 | 178.9° | 177.5° |
| C13 | N1 | C12 | O1 | 1.0° | 2.4° |
| N1 | C13 | C14 | H22 | 4.2° | 0.0° |
| N1 | C12 | C3 | C2 | 35.0° | 53.5° |
| N1 | C12 | C3 | O1 | 178.0° | 179.9° |
| N1 | C12 | C3 | C4 | 84.2° | 173.0° |
| N1 | C12 | C3 | C11 | 154.9° | 65.9° |
| C | O | C1 | C2 | 174.8° | 180.0° |
| C | O | C1 | H15 | 53.4° | 60.0° |
| C | O | C1 | H16 | 63.9° | 60.1° |
| O | C | H17 | H18 | 120.0° | 120.0° |
| O | C | H17 | H19 | 120.0° | 120.0° |
| O | C | H18 | H19 | 120.0° | 119.9° |
| O | C1 | C2 | H15 | 121.4° | 120.0° |
| O | C1 | C2 | H16 | 121.4° | 120.0° |
| O | C1 | C2 | C3 | 161.7° | 174.0° |
| O | C1 | C2 | H13 | 41.1° | 66.0° |
| O | C1 | C2 | H14 | 77.8° | 54.0° |
| O | C1 | H15 | H16 | 115.5° | 120.0° |
| C1 | O | C | H17 | 180.0° | 60.0° |
| C1 | O | C | H18 | 60.0° | 180.0° |
| C1 | O | C | H19 | 60.0° | 60.0° |
| C1 | C2 | C3 | H13 | 120.5° | 120.0° |
| C1 | C2 | C3 | H14 | 120.6° | 120.0° |
| C1 | C2 | C3 | C12 | 176.9° | 65.8° |
| C1 | C2 | C3 | C4 | 61.7° | 53.7° |
| C1 | C2 | C3 | C11 | 62.2° | 174.8° |
| C1 | C2 | H13 | H14 | 118.3° | 120.0° |
| C2 | C1 | H15 | H16 | 115.4° | 120.0° |
| C2 | C3 | C12 | C4 | 119.2° | 119.6° |
| C2 | C3 | C12 | C11 | 120.0° | 119.4° |
| C2 | C3 | C12 | O1 | 147.1° | 126.4° |
| C2 | C3 | C4 | C11 | 120.9° | 120.2° |
| C2 | C3 | C4 | C5 | 157.5° | 171.6° |
| C2 | C3 | C11 | C10 | 50.0° | 39.1° |
| C2 | C3 | C11 | C6 | 134.0° | 140.9° |
| C2 | C3 | C4 | H2 | 82.1° | 51.7° |
| C2 | C3 | C4 | H3 | 37.1° | 68.5° |
| C3 | C2 | H13 | H14 | 118.2° | 120.0° |
| C3 | C2 | C1 | H15 | 76.9° | 54.0° |
| C3 | C2 | C1 | H16 | 40.3° | 66.1° |
| C12 | C3 | C4 | C11 | 118.5° | 120.3° |
| C12 | C3 | C4 | C5 | 81.9° | 68.9° |
| C12 | C3 | C11 | C10 | 72.7° | 80.3° |
| C12 | C3 | C11 | C6 | 103.4° | 99.6° |
| C3 | C12 | N1 | H1 | 1.1° | 2.3° |
| C12 | C3 | C4 | H2 | 38.5° | 171.3° |
| C12 | C3 | C4 | H3 | 157.6° | 51.0° |
| C12 | C3 | C2 | H13 | 62.6° | 54.2° |
| C12 | C3 | C2 | H14 | 56.3° | 174.2° |
| O1 | C12 | C3 | C4 | 93.7° | 6.9° |
| O1 | C12 | C3 | C11 | 27.1° | 114.2° |
| O1 | C12 | N1 | H1 | 179.0° | 177.8° |
| C3 | C4 | C5 | H2 | 120.4° | 119.8° |
| C3 | C4 | C5 | H3 | 120.4° | 120.0° |
| C4 | C3 | C11 | C10 | 172.3° | 159.4° |
| C4 | C3 | C11 | C6 | 11.6° | 20.7° |
| C3 | C4 | C5 | N | 53.5° | 63.2° |
| C3 | C4 | H2 | H3 | 118.7° | 120.4° |
| C3 | C4 | C5 | H4 | 66.6° | 56.3° |
| C3 | C4 | C5 | H5 | 173.6° | 177.2° |
| C4 | C3 | C2 | H13 | 177.8° | 173.7° |
| C4 | C3 | C2 | H14 | 58.9° | 66.2° |
| C11 | C3 | C4 | C5 | 36.6° | 51.4° |
| C3 | C11 | C10 | C6 | 176.1° | 180.0° |
| C3 | C11 | C10 | C9 | 173.8° | 179.8° |
| C3 | C11 | C6 | N | 3.7° | 0.5° |
| C3 | C11 | C6 | C7 | 174.8° | 179.7° |
| C11 | C3 | C4 | H2 | 157.0° | 68.4° |
| C11 | C3 | C4 | H3 | 83.8° | 171.3° |
| C3 | C11 | C10 | H8 | 6.2° | 0.1° |
| C11 | C3 | C2 | H13 | 58.3° | 65.3° |
| C11 | C3 | C2 | H14 | 177.2° | 54.8° |
| C4 | C5 | N | H4 | 120.1° | 119.6° |
| C4 | C5 | N | H5 | 120.1° | 119.6° |
| C4 | C5 | N | C6 | 48.2° | 44.7° |
| C5 | C4 | H2 | H3 | 118.7° | 120.3° |
| C4 | C5 | H4 | H5 | 119.8° | 120.9° |
| C4 | C5 | N | H12 | 169.8° | 135.3° |
| C11 | C10 | C9 | H8 | 180.0° | 179.9° |
| C10 | C11 | C6 | N | 179.8° | 179.5° |
| C10 | C11 | C6 | C7 | 1.3° | 0.2° |
| C11 | C10 | C9 | CL | 176.8° | 180.0° |
| C11 | C10 | C9 | C8 | 1.2° | 0.1° |
| C6 | C11 | C10 | C9 | 2.3° | 0.2° |
| C11 | C6 | N | C5 | 23.1° | 13.6° |
| C11 | C6 | N | C7 | 178.5° | 179.8° |
| C11 | C6 | C7 | C8 | 0.8° | 0.2° |
| C11 | C6 | C7 | H6 | 179.2° | 179.8° |
| C6 | C11 | C10 | H8 | 177.7° | 179.9° |
| C11 | C6 | N | H12 | 144.6° | 166.5° |
| C10 | C9 | CL | C8 | 178.1° | 180.0° |
| C10 | C9 | C8 | C7 | 0.9° | 0.0° |
| C10 | C9 | C8 | H7 | 179.1° | 179.9° |
| C5 | N | C6 | H12 | 121.5° | 180.0° |
| C5 | N | C6 | C7 | 155.4° | 166.7° |
| N | C5 | C4 | H2 | 173.9° | 56.6° |
| N | C5 | C4 | H3 | 66.9° | 176.8° |
| N | C5 | H4 | H5 | 119.8° | 120.8° |
| N | C6 | C7 | C8 | 177.6° | 179.6° |
| C6 | N | C5 | H4 | 71.9° | 74.9° |
| C6 | N | C5 | H5 | 168.3° | 164.3° |
| N | C6 | C7 | H6 | 2.3° | 0.4° |
| C6 | C7 | C8 | C9 | 1.9° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 178.1° | 180.0° |
| C7 | C6 | N | H12 | 33.9° | 13.3° |
| CL | C9 | C8 | C7 | 178.9° | 180.0° |
| CL | C9 | C8 | H7 | 1.1° | 0.1° |
| CL | C9 | C10 | H8 | 3.2° | 0.1° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | H6 | 178.1° | 180.0° |
| C8 | C9 | C10 | H8 | 178.8° | 180.0° |
| H2 | C4 | C5 | H4 | 53.8° | 176.1° |
| H2 | C4 | C5 | H5 | 66.0° | 63.0° |
| H3 | C4 | C5 | H4 | 173.0° | 63.6° |
| H3 | C4 | C5 | H5 | 53.1° | 57.2° |
| H4 | C5 | N | H12 | 49.7° | 105.1° |
| H5 | C5 | N | H12 | 70.2° | 15.7° |
| H6 | C7 | C8 | H7 | 1.9° | 0.1° |
| H10 | C17 | C18 | H21 | 0.6° | 0.1° |
| H11 | C20 | C19 | H20 | 0.4° | 0.0° |
| H13 | C2 | C1 | H15 | 162.6° | 174.0° |
| H13 | C2 | C1 | H16 | 80.3° | 53.9° |
| H14 | C2 | C1 | H15 | 43.6° | 66.0° |
| H14 | C2 | C1 | H16 | 160.8° | 173.9° |
| H17 | C | H18 | H19 | 120.0° | 120.1° |
| H20 | C19 | C18 | H21 | 0.3° | 0.1° |
