QGO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | N | sing | 1.46Å | 1.46Å | |
| C16 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | N2 | sing | 1.31Å | 1.32Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.42Å | 1.42Å | Aromatic |
| N2 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | N1 | sing | 1.40Å | 1.41Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| N | C2 | sing | 1.35Å | 1.35Å | |
| N1 | C13 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C2 | O | doub | 1.21Å | 1.22Å | |
| C13 | C4 | sing | 1.51Å | 1.55Å | |
| C13 | O2 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | C12 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | O1 | sing | 1.43Å | 1.43Å | |
| C7 | O1 | sing | 1.36Å | 1.37Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | CL | sing | 1.74Å | 1.74Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | 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 | |
| C16 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 120.6° | 119.5° |
| C18 | C19 | C20 | 120.7° | 121.1° |
| C18 | C19 | H20 | 119.7° | 119.4° |
| C19 | C18 | H21 | 119.7° | 120.3° |
| C18 | C17 | C16 | 123.1° | 122.0° |
| C18 | C17 | C22 | 119.0° | 119.3° |
| C17 | C18 | H21 | 119.7° | 120.3° |
| C1 | N | C | 114.8° | 120.0° |
| C1 | N | C2 | 124.6° | 120.0° |
| N | C1 | H14 | 109.5° | 109.5° |
| N | C1 | H15 | 109.5° | 109.5° |
| N | C1 | H16 | 109.5° | 109.5° |
| C17 | C16 | N2 | 124.2° | 120.2° |
| C16 | C17 | C22 | 117.8° | 118.7° |
| C17 | C16 | H22 | 117.9° | 119.8° |
| C16 | N2 | C15 | 117.5° | 122.9° |
| N2 | C16 | H22 | 117.9° | 120.0° |
| C19 | C20 | C21 | 120.6° | 121.0° |
| C19 | C20 | H8 | 119.7° | 119.6° |
| C20 | C19 | H20 | 119.7° | 119.5° |
| C17 | C22 | C21 | 118.2° | 119.7° |
| C17 | C22 | C14 | 118.0° | 118.1° |
| N2 | C15 | C14 | 125.2° | 121.6° |
| N2 | C15 | H7 | 117.4° | 119.2° |
| C20 | C21 | C22 | 120.9° | 119.5° |
| C21 | C20 | H8 | 119.7° | 119.4° |
| C20 | C21 | H9 | 119.6° | 120.3° |
| C21 | C22 | C14 | 123.8° | 122.2° |
| C22 | C21 | H9 | 119.6° | 120.3° |
| C22 | C14 | C15 | 117.3° | 118.5° |
| C22 | C14 | N1 | 118.1° | 120.7° |
| C15 | C14 | N1 | 124.6° | 120.8° |
| C14 | C15 | H7 | 117.4° | 119.2° |
| C14 | N1 | C13 | 127.6° | 120.0° |
| C14 | N1 | H1 | 116.2° | 120.1° |
| C | N | C2 | 120.6° | 119.9° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.5° | 109.4° |
| N | C | H19 | 109.4° | 109.5° |
| N | C2 | C3 | 117.5° | 120.0° |
| N | C2 | O | 121.0° | 120.0° |
| N1 | C13 | C4 | 116.0° | 120.0° |
| N1 | C13 | O2 | 122.8° | 120.0° |
| C13 | N1 | H1 | 116.2° | 120.0° |
| C2 | C3 | C4 | 116.5° | 109.5° |
| C3 | C2 | O | 121.4° | 120.0° |
| C2 | C3 | H12 | 107.7° | 109.5° |
| C2 | C3 | H13 | 107.7° | 109.4° |
| C3 | C4 | C13 | 112.7° | 109.4° |
| C3 | C4 | C5 | 113.1° | 109.4° |
| C3 | C4 | C12 | 109.8° | 109.5° |
| C4 | C3 | H12 | 107.7° | 109.5° |
| C4 | C3 | H13 | 107.7° | 109.5° |
| C4 | C13 | O2 | 121.2° | 120.0° |
| C13 | C4 | C5 | 102.4° | 109.4° |
| C13 | C4 | C12 | 104.6° | 109.4° |
| C5 | C4 | C12 | 113.8° | 109.7° |
| C4 | C5 | C6 | 112.9° | 108.3° |
| C4 | C5 | H2 | 108.6° | 109.7° |
| C4 | C5 | H3 | 108.6° | 109.7° |
| C4 | C12 | C11 | 121.4° | 118.7° |
| C4 | C12 | C7 | 120.0° | 121.4° |
| C5 | C6 | O1 | 112.7° | 108.3° |
| C6 | C5 | H2 | 108.6° | 109.7° |
| C6 | C5 | H3 | 108.6° | 109.8° |
| C5 | C6 | H4 | 108.7° | 109.7° |
| C5 | C6 | H5 | 108.7° | 109.7° |
| C11 | C12 | C7 | 118.6° | 119.9° |
| C12 | C11 | C10 | 119.3° | 120.3° |
| C12 | C11 | H10 | 120.4° | 119.9° |
| C12 | C7 | O1 | 122.1° | 121.8° |
| C12 | C7 | C8 | 121.8° | 119.7° |
| C11 | C10 | CL | 118.8° | 120.0° |
| C11 | C10 | C9 | 121.9° | 120.0° |
| C10 | C11 | H10 | 120.4° | 119.9° |
| C6 | O1 | C7 | 112.3° | 117.8° |
| O1 | C6 | H4 | 108.7° | 109.7° |
| O1 | C6 | H5 | 108.7° | 109.7° |
| O1 | C7 | C8 | 116.1° | 118.4° |
| C7 | C8 | C9 | 119.2° | 120.2° |
| C7 | C8 | H6 | 120.4° | 119.9° |
| CL | C10 | C9 | 119.1° | 120.0° |
| C10 | C9 | C8 | 119.3° | 120.0° |
| C10 | C9 | H11 | 120.4° | 120.0° |
| C9 | C8 | H6 | 120.4° | 119.9° |
| C8 | C9 | H11 | 120.4° | 120.1° |
| H2 | C5 | H3 | 109.5° | 109.7° |
| H4 | C6 | H5 | 109.5° | 109.8° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.4° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.4° | 109.4° |
| H17 | C | H19 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H21 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 178.8° | 180.0° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| C19 | C18 | C17 | C22 | 0.2° | 0.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.1° |
| C18 | C19 | C20 | H8 | 179.5° | 180.0° |
| C18 | C17 | C16 | C22 | 179.0° | 179.9° |
| C18 | C17 | C16 | N2 | 178.4° | 179.3° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C17 | C22 | C21 | 0.6° | 0.0° |
| C18 | C17 | C22 | C14 | 179.1° | 179.6° |
| C17 | C18 | C19 | H20 | 179.6° | 180.0° |
| C18 | C17 | C16 | H22 | 1.6° | 0.1° |
| C1 | N | C | C2 | 178.7° | 180.0° |
| C1 | N | C2 | C3 | 38.0° | 0.0° |
| C1 | N | C2 | O | 145.5° | 179.9° |
| N | C1 | H14 | H15 | 120.0° | 120.0° |
| N | C1 | H14 | H16 | 120.0° | 120.0° |
| N | C1 | H15 | H16 | 120.0° | 120.0° |
| C1 | N | C | H17 | 180.0° | 90.0° |
| C1 | N | C | H18 | 60.0° | 30.0° |
| C1 | N | C | H19 | 60.0° | 150.0° |
| C17 | C16 | N2 | H22 | 180.0° | 179.2° |
| C17 | C16 | N2 | C15 | 0.8° | 0.5° |
| C16 | C17 | C22 | C21 | 178.4° | 180.0° |
| C16 | C17 | C22 | C14 | 0.1° | 0.5° |
| C16 | C17 | C18 | H21 | 1.2° | 0.1° |
| N2 | C16 | C17 | C22 | 0.6° | 0.8° |
| C16 | N2 | C15 | C14 | 0.3° | 0.0° |
| C16 | N2 | C15 | H7 | 179.7° | 179.8° |
| C19 | C20 | C21 | H8 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.1° |
| C19 | C20 | C21 | H9 | 180.0° | 179.9° |
| C20 | C19 | C18 | H21 | 179.6° | 180.0° |
| C17 | C22 | C21 | C20 | 0.5° | 0.0° |
| C17 | C22 | C21 | C14 | 178.4° | 179.5° |
| C17 | C22 | C14 | C15 | 0.5° | 0.0° |
| C17 | C22 | C14 | N1 | 179.7° | 180.0° |
| C17 | C22 | C21 | H9 | 179.5° | 179.9° |
| C22 | C17 | C18 | H21 | 179.8° | 180.0° |
| C22 | C17 | C16 | H22 | 179.4° | 180.0° |
| N2 | C15 | C14 | C22 | 0.4° | 0.3° |
| N2 | C15 | C14 | H7 | 180.0° | 179.7° |
| N2 | C15 | C14 | N1 | 179.5° | 179.7° |
| C15 | N2 | C16 | H22 | 179.2° | 179.7° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C20 | C21 | C22 | C14 | 179.0° | 179.5° |
| C21 | C20 | C19 | H20 | 179.5° | 180.0° |
| C21 | C22 | C14 | C15 | 177.9° | 179.5° |
| C21 | C22 | C14 | N1 | 1.3° | 0.5° |
| C22 | C21 | C20 | H8 | 180.0° | 180.0° |
| C22 | C14 | C15 | N1 | 179.1° | 180.0° |
| C22 | C14 | N1 | C13 | 96.3° | 160.9° |
| C22 | C14 | N1 | H1 | 83.7° | 19.4° |
| C22 | C14 | C15 | H7 | 179.6° | 180.0° |
| C14 | C22 | C21 | H9 | 1.1° | 0.5° |
| C15 | C14 | N1 | C13 | 82.8° | 19.1° |
| C15 | C14 | N1 | H1 | 97.2° | 160.6° |
| C14 | N1 | C13 | H1 | 180.0° | 179.7° |
| C14 | N1 | C13 | C4 | 174.2° | 178.9° |
| C14 | N1 | C13 | O2 | 3.6° | 1.0° |
| N1 | C14 | C15 | H7 | 0.5° | 0.0° |
| C | N | C2 | C3 | 143.5° | 180.0° |
| C | N | C2 | O | 33.0° | 0.1° |
| C | N | C1 | H14 | 180.0° | 90.0° |
| C | N | C1 | H15 | 60.0° | 150.0° |
| C | N | C1 | H16 | 60.0° | 30.0° |
| N | C | H17 | H18 | 120.0° | 119.9° |
| N | C | H17 | H19 | 120.0° | 120.1° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| N | C2 | C3 | O | 176.5° | 179.9° |
| N | C2 | C3 | C4 | 167.2° | 174.0° |
| N | C2 | C3 | H12 | 71.7° | 65.9° |
| N | C2 | C3 | H13 | 46.2° | 54.0° |
| C2 | N | C1 | H14 | 1.4° | 90.0° |
| C2 | N | C1 | H15 | 121.4° | 30.0° |
| C2 | N | C1 | H16 | 118.6° | 150.0° |
| C2 | N | C | H17 | 1.3° | 90.1° |
| C2 | N | C | H18 | 118.7° | 150.0° |
| C2 | N | C | H19 | 121.3° | 30.0° |
| N1 | C13 | C4 | C3 | 33.7° | 55.2° |
| N1 | C13 | C4 | O2 | 177.8° | 179.9° |
| N1 | C13 | C4 | C5 | 88.1° | 175.1° |
| N1 | C13 | C4 | C12 | 152.9° | 64.7° |
| C2 | C3 | C4 | H12 | 121.0° | 120.0° |
| C2 | C3 | C4 | H13 | 121.0° | 120.0° |
| C2 | C3 | C4 | C13 | 172.1° | 57.5° |
| C2 | C3 | C4 | C5 | 56.6° | 62.4° |
| C2 | C3 | C4 | C12 | 71.7° | 177.4° |
| C2 | C3 | H12 | H13 | 116.8° | 120.0° |
| C4 | C3 | C2 | O | 16.3° | 6.1° |
| C3 | C4 | C13 | C5 | 121.8° | 119.9° |
| C3 | C4 | C13 | C12 | 119.3° | 119.9° |
| C3 | C4 | C13 | O2 | 148.5° | 124.7° |
| C3 | C4 | C5 | C12 | 126.2° | 120.1° |
| C3 | C4 | C5 | C6 | 115.8° | 168.3° |
| C3 | C4 | C12 | C11 | 38.9° | 42.2° |
| C3 | C4 | C12 | C7 | 141.0° | 137.8° |
| C3 | C4 | C5 | H2 | 123.7° | 72.0° |
| C3 | C4 | C5 | H3 | 4.8° | 48.6° |
| C4 | C3 | H12 | H13 | 116.8° | 120.0° |
| O | C2 | C3 | H12 | 104.7° | 114.0° |
| O | C2 | C3 | H13 | 137.3° | 126.1° |
| C13 | C4 | C5 | C12 | 112.2° | 120.0° |
| C13 | C4 | C5 | C6 | 122.7° | 71.8° |
| C13 | C4 | C12 | C11 | 82.3° | 77.7° |
| C13 | C4 | C12 | C7 | 97.8° | 102.3° |
| C4 | C13 | N1 | H1 | 5.8° | 1.4° |
| C13 | C4 | C5 | H2 | 2.1° | 47.9° |
| C13 | C4 | C5 | H3 | 116.8° | 168.5° |
| C13 | C4 | C3 | H12 | 66.8° | 62.5° |
| C13 | C4 | C3 | H13 | 51.1° | 177.5° |
| O2 | C13 | C4 | C5 | 89.7° | 4.8° |
| O2 | C13 | C4 | C12 | 29.2° | 115.3° |
| O2 | C13 | N1 | H1 | 176.4° | 178.6° |
| C4 | C5 | C6 | H2 | 120.5° | 119.7° |
| C4 | C5 | C6 | H3 | 120.5° | 119.7° |
| C5 | C4 | C12 | C11 | 166.8° | 162.3° |
| C5 | C4 | C12 | C7 | 13.1° | 17.7° |
| C4 | C5 | C6 | O1 | 46.4° | 64.8° |
| C4 | C5 | H2 | H3 | 118.4° | 120.5° |
| C4 | C5 | C6 | H4 | 166.9° | 54.9° |
| C4 | C5 | C6 | H5 | 74.0° | 175.6° |
| C5 | C4 | C3 | H12 | 177.6° | 177.6° |
| C5 | C4 | C3 | H13 | 64.5° | 57.6° |
| C12 | C4 | C5 | C6 | 10.5° | 48.2° |
| C4 | C12 | C11 | C7 | 179.9° | 180.0° |
| C4 | C12 | C11 | C10 | 179.1° | 179.8° |
| C4 | C12 | C7 | O1 | 0.8° | 0.3° |
| C4 | C12 | C7 | C8 | 179.5° | 179.7° |
| C12 | C4 | C5 | H2 | 110.1° | 167.9° |
| C12 | C4 | C5 | H3 | 131.0° | 71.5° |
| C4 | C12 | C11 | H10 | 0.9° | 0.1° |
| C12 | C4 | C3 | H12 | 49.3° | 57.4° |
| C12 | C4 | C3 | H13 | 167.2° | 62.6° |
| C5 | C6 | O1 | H4 | 120.5° | 119.7° |
| C5 | C6 | O1 | H5 | 120.5° | 119.7° |
| C5 | C6 | O1 | C7 | 60.2° | 49.1° |
| C6 | C5 | H2 | H3 | 118.4° | 120.6° |
| C5 | C6 | H4 | H5 | 118.5° | 120.6° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C12 | C7 | O1 | 179.1° | 179.7° |
| C11 | C12 | C7 | C8 | 0.4° | 0.3° |
| C12 | C11 | C10 | CL | 172.9° | 180.0° |
| C12 | C11 | C10 | C9 | 2.1° | 0.0° |
| C7 | C12 | C11 | C10 | 1.0° | 0.2° |
| C12 | C7 | O1 | C6 | 36.4° | 17.0° |
| C12 | C7 | O1 | C8 | 178.8° | 180.0° |
| C12 | C7 | C8 | C9 | 0.7° | 0.2° |
| C12 | C7 | C8 | H6 | 179.3° | 179.8° |
| C7 | C12 | C11 | H10 | 179.0° | 179.9° |
| C11 | C10 | CL | C9 | 175.1° | 179.9° |
| C11 | C10 | C9 | C8 | 1.8° | 0.0° |
| C11 | C10 | C9 | H11 | 178.2° | 179.9° |
| C6 | O1 | C7 | C8 | 142.4° | 163.0° |
| O1 | C6 | C5 | H2 | 74.1° | 175.5° |
| O1 | C6 | C5 | H3 | 166.9° | 54.9° |
| O1 | C6 | H4 | H5 | 118.5° | 120.5° |
| O1 | C7 | C8 | C9 | 179.5° | 179.8° |
| C7 | O1 | C6 | H4 | 179.3° | 70.6° |
| C7 | O1 | C6 | H5 | 60.3° | 168.8° |
| O1 | C7 | C8 | H6 | 0.6° | 0.2° |
| C7 | C8 | C9 | C10 | 0.4° | 0.1° |
| C7 | C8 | C9 | H6 | 180.0° | 179.9° |
| C7 | C8 | C9 | H11 | 179.6° | 180.0° |
| CL | C10 | C9 | C8 | 173.2° | 179.9° |
| CL | C10 | C11 | H10 | 7.1° | 0.1° |
| CL | C10 | C9 | H11 | 6.8° | 0.2° |
| C10 | C9 | C8 | H11 | 180.0° | 179.9° |
| C10 | C9 | C8 | H6 | 179.6° | 180.0° |
| C9 | C10 | C11 | H10 | 177.9° | 180.0° |
| H2 | C5 | C6 | H4 | 46.4° | 64.8° |
| H2 | C5 | C6 | H5 | 165.4° | 55.9° |
| H3 | C5 | C6 | H4 | 72.6° | 174.6° |
| H3 | C5 | C6 | H5 | 46.5° | 64.7° |
| H6 | C8 | C9 | H11 | 0.4° | 0.1° |
| H8 | C20 | C21 | H9 | 0.1° | 0.1° |
| H8 | C20 | C19 | H20 | 0.5° | 0.0° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
| H20 | C19 | C18 | H21 | 0.4° | 0.0° |
