QUQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| C8 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| N2 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C4 | sing | 1.35Å | 1.35Å | |
| O | C1 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| C3 | C14 | sing | 1.51Å | 1.52Å | |
| C1 | N | sing | 1.35Å | 1.36Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N | C20 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.74Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 120.6° | 119.6° |
| C9 | C10 | C11 | 120.6° | 121.0° |
| C9 | C10 | H4 | 119.7° | 119.4° |
| C10 | C9 | H18 | 119.7° | 120.3° |
| C9 | C8 | C7 | 123.0° | 122.0° |
| C9 | C8 | C13 | 119.1° | 119.3° |
| C8 | C9 | H18 | 119.7° | 120.2° |
| C10 | C11 | C12 | 120.7° | 121.0° |
| C11 | C10 | H4 | 119.7° | 119.5° |
| C10 | C11 | H17 | 119.6° | 119.5° |
| C8 | C7 | N2 | 124.2° | 120.2° |
| C7 | C8 | C13 | 117.8° | 118.7° |
| C8 | C7 | H3 | 117.9° | 119.9° |
| C7 | N2 | C6 | 117.5° | 122.9° |
| N2 | C7 | H3 | 117.9° | 119.9° |
| C8 | C13 | C12 | 118.1° | 119.6° |
| C8 | C13 | C5 | 118.1° | 118.2° |
| N2 | C6 | C5 | 125.2° | 121.6° |
| N2 | C6 | H2 | 117.4° | 119.2° |
| C11 | C12 | C13 | 121.0° | 119.5° |
| C11 | C12 | H16 | 119.5° | 120.2° |
| C12 | C11 | H17 | 119.6° | 119.5° |
| C12 | C13 | C5 | 123.8° | 122.1° |
| C13 | C12 | H16 | 119.5° | 120.3° |
| C13 | C5 | C6 | 117.1° | 118.4° |
| C13 | C5 | N1 | 118.8° | 120.8° |
| C6 | C5 | N1 | 123.7° | 120.8° |
| C5 | C6 | H2 | 117.4° | 119.2° |
| C5 | N1 | C4 | 127.2° | 120.0° |
| C5 | N1 | H1 | 116.4° | 120.0° |
| N1 | C4 | C3 | 115.0° | 120.0° |
| N1 | C4 | O1 | 122.9° | 120.0° |
| C4 | N1 | H1 | 116.4° | 120.0° |
| O | C1 | N | 120.5° | 120.0° |
| O | C1 | C | 121.0° | 120.0° |
| C3 | C4 | O1 | 122.1° | 120.0° |
| C4 | C3 | C2 | 110.6° | 109.2° |
| C4 | C3 | C14 | 111.5° | 109.2° |
| C4 | C3 | H13 | 108.1° | 109.2° |
| C3 | C2 | N | 111.8° | 107.9° |
| C2 | C3 | C14 | 110.2° | 110.9° |
| C2 | C3 | H13 | 108.1° | 109.2° |
| C3 | C2 | H14 | 108.9° | 109.7° |
| C3 | C2 | H15 | 108.9° | 109.8° |
| C2 | N | C1 | 121.8° | 121.5° |
| C2 | N | C20 | 112.6° | 117.2° |
| N | C2 | H14 | 108.9° | 109.8° |
| N | C2 | H15 | 108.9° | 109.8° |
| C3 | C14 | C15 | 120.9° | 117.7° |
| C3 | C14 | C19 | 119.5° | 122.8° |
| C14 | C3 | H13 | 108.3° | 109.2° |
| N | C1 | C | 118.5° | 120.0° |
| C1 | N | C20 | 125.2° | 121.3° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| N | C20 | C19 | 113.6° | 109.6° |
| N | C20 | H7 | 108.4° | 109.2° |
| N | C20 | H8 | 108.5° | 109.7° |
| C15 | C14 | C19 | 119.5° | 119.5° |
| C14 | C15 | C16 | 119.5° | 120.6° |
| C14 | C15 | H5 | 120.2° | 119.7° |
| C14 | C19 | C20 | 122.1° | 122.3° |
| C14 | C19 | C18 | 119.1° | 119.9° |
| C15 | C16 | CL | 119.1° | 120.1° |
| C15 | C16 | C17 | 121.6° | 119.8° |
| C16 | C15 | H5 | 120.3° | 119.7° |
| C20 | C19 | C18 | 118.5° | 117.8° |
| C19 | C20 | H7 | 108.5° | 109.4° |
| C19 | C20 | H8 | 108.4° | 109.4° |
| C19 | C18 | C17 | 121.1° | 120.5° |
| C19 | C18 | H9 | 119.4° | 119.7° |
| CL | C16 | C17 | 119.2° | 120.1° |
| C16 | C17 | C18 | 119.0° | 119.7° |
| C16 | C17 | H6 | 120.5° | 120.1° |
| C18 | C17 | H6 | 120.5° | 120.1° |
| C17 | C18 | H9 | 119.5° | 119.8° |
| H7 | C20 | H8 | 109.4° | 109.4° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.4° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H18 | 180.0° | 179.6° |
| C9 | C10 | C11 | H4 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 178.5° | 179.7° |
| C10 | C9 | C8 | C13 | 0.5° | 0.4° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C9 | C10 | C11 | H17 | 179.8° | 179.7° |
| C8 | C9 | C10 | C11 | 0.4° | 0.4° |
| C9 | C8 | C7 | C13 | 179.0° | 179.8° |
| C9 | C8 | C7 | N2 | 178.9° | 179.9° |
| C9 | C8 | C13 | C12 | 0.0° | 0.2° |
| C9 | C8 | C13 | C5 | 178.4° | 179.8° |
| C9 | C8 | C7 | H3 | 1.0° | 0.2° |
| C8 | C9 | C10 | H4 | 179.5° | 179.8° |
| C10 | C11 | C12 | H17 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.7° | 0.1° |
| C10 | C11 | C12 | H16 | 179.3° | 179.9° |
| C11 | C10 | C9 | H18 | 179.6° | 180.0° |
| C8 | C7 | N2 | H3 | 180.0° | 179.7° |
| C8 | C7 | N2 | C6 | 0.0° | 0.3° |
| C7 | C8 | C13 | C12 | 179.0° | 179.9° |
| C7 | C8 | C13 | C5 | 0.6° | 0.1° |
| C7 | C8 | C9 | H18 | 1.5° | 0.2° |
| N2 | C7 | C8 | C13 | 0.0° | 0.2° |
| C7 | N2 | C6 | C5 | 0.6° | 0.0° |
| C7 | N2 | C6 | H2 | 179.4° | 179.9° |
| C8 | C13 | C12 | C11 | 0.6° | 0.0° |
| C8 | C13 | C12 | C5 | 178.3° | 180.0° |
| C8 | C13 | C5 | C6 | 1.1° | 0.3° |
| C8 | C13 | C5 | N1 | 172.4° | 180.0° |
| C13 | C8 | C7 | H3 | 180.0° | 179.9° |
| C8 | C13 | C12 | H16 | 179.4° | 180.0° |
| C13 | C8 | C9 | H18 | 179.5° | 180.0° |
| N2 | C6 | C5 | C13 | 1.2° | 0.3° |
| N2 | C6 | C5 | H2 | 180.0° | 180.0° |
| N2 | C6 | C5 | N1 | 172.0° | 180.0° |
| C6 | N2 | C7 | H3 | 180.0° | 180.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | C5 | 177.7° | 180.0° |
| C12 | C11 | C10 | H4 | 179.8° | 180.0° |
| C12 | C13 | C5 | C6 | 179.4° | 179.7° |
| C12 | C13 | C5 | N1 | 5.9° | 0.0° |
| C13 | C12 | C11 | H17 | 179.3° | 180.0° |
| C13 | C5 | C6 | N1 | 173.2° | 179.7° |
| C13 | C5 | N1 | C4 | 90.8° | 145.7° |
| C13 | C5 | N1 | H1 | 89.2° | 34.6° |
| C13 | C5 | C6 | H2 | 178.8° | 179.8° |
| C5 | C13 | C12 | H16 | 2.3° | 0.1° |
| C6 | C5 | N1 | C4 | 82.2° | 34.6° |
| C6 | C5 | N1 | H1 | 97.7° | 145.1° |
| C5 | N1 | C4 | H1 | 180.0° | 179.7° |
| C5 | N1 | C4 | C3 | 178.0° | 175.9° |
| C5 | N1 | C4 | O1 | 1.2° | 4.1° |
| N1 | C5 | C6 | H2 | 8.0° | 0.0° |
| N1 | C4 | C3 | O1 | 179.2° | 180.0° |
| N1 | C4 | C3 | C2 | 82.3° | 178.6° |
| N1 | C4 | C3 | C14 | 154.7° | 60.0° |
| N1 | C4 | C3 | H13 | 35.9° | 59.3° |
| O | C1 | N | C2 | 6.1° | 0.5° |
| O | C1 | N | C | 179.1° | 180.0° |
| O | C1 | N | C20 | 166.6° | 180.0° |
| O | C1 | C | H10 | 0.0° | 90.0° |
| O | C1 | C | H11 | 120.0° | 30.0° |
| O | C1 | C | H12 | 120.0° | 150.0° |
| C4 | C3 | C2 | C14 | 123.7° | 120.3° |
| C4 | C3 | C2 | H13 | 118.2° | 119.3° |
| C4 | C3 | C2 | N | 70.7° | 72.9° |
| C4 | C3 | C14 | H13 | 118.8° | 119.3° |
| C4 | C3 | C14 | C15 | 83.3° | 79.1° |
| C4 | C3 | C14 | C19 | 94.5° | 100.2° |
| C3 | C4 | N1 | H1 | 2.0° | 4.5° |
| C4 | C3 | C2 | H14 | 49.6° | 167.5° |
| C4 | C3 | C2 | H15 | 168.9° | 46.8° |
| O1 | C4 | C3 | C2 | 96.9° | 1.4° |
| O1 | C4 | C3 | C14 | 26.1° | 120.0° |
| O1 | C4 | N1 | H1 | 178.8° | 175.6° |
| O1 | C4 | C3 | H13 | 145.0° | 120.7° |
| C3 | C2 | N | H14 | 120.3° | 119.6° |
| C3 | C2 | N | H15 | 120.4° | 119.7° |
| C2 | C3 | C14 | H13 | 118.1° | 120.4° |
| C3 | C2 | N | C1 | 124.5° | 116.0° |
| C3 | C2 | N | C20 | 62.0° | 64.4° |
| C2 | C3 | C14 | C15 | 153.5° | 160.6° |
| C2 | C3 | C14 | C19 | 28.6° | 20.1° |
| C3 | C2 | H14 | H15 | 119.0° | 120.7° |
| N | C2 | C3 | C14 | 52.9° | 47.5° |
| C2 | N | C1 | C20 | 172.7° | 179.5° |
| C2 | N | C1 | C | 173.0° | 179.5° |
| C2 | N | C20 | C19 | 42.7° | 44.9° |
| C2 | N | C20 | H7 | 163.3° | 75.0° |
| C2 | N | C20 | H8 | 78.0° | 165.1° |
| N | C2 | C3 | H13 | 171.1° | 167.8° |
| N | C2 | H14 | H15 | 118.9° | 120.8° |
| C3 | C14 | C15 | C19 | 177.8° | 179.3° |
| C3 | C14 | C15 | C16 | 175.2° | 178.9° |
| C3 | C14 | C19 | C20 | 12.5° | 1.8° |
| C3 | C14 | C19 | C18 | 174.2° | 179.2° |
| C3 | C14 | C15 | H5 | 4.8° | 0.9° |
| C14 | C3 | C2 | H14 | 173.3° | 72.1° |
| C14 | C3 | C2 | H15 | 67.4° | 167.1° |
| C1 | N | C20 | C19 | 144.1° | 135.6° |
| C1 | N | C20 | H7 | 23.5° | 104.6° |
| C1 | N | C20 | H8 | 95.3° | 15.4° |
| N | C1 | C | H10 | 179.1° | 90.0° |
| N | C1 | C | H11 | 60.9° | 150.0° |
| N | C1 | C | H12 | 59.1° | 30.0° |
| C1 | N | C2 | H14 | 4.2° | 124.4° |
| C1 | N | C2 | H15 | 115.1° | 3.6° |
| C | C1 | N | C20 | 14.3° | 0.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| N | C20 | C19 | C14 | 18.5° | 12.1° |
| N | C20 | C19 | H7 | 120.6° | 119.8° |
| N | C20 | C19 | H8 | 120.6° | 120.4° |
| N | C20 | C19 | C18 | 168.2° | 168.8° |
| N | C20 | H7 | H8 | 118.1° | 120.1° |
| C20 | N | C2 | H14 | 177.7° | 55.1° |
| C20 | N | C2 | H15 | 58.4° | 175.9° |
| C14 | C15 | C16 | H5 | 180.0° | 179.8° |
| C15 | C14 | C19 | C20 | 169.6° | 178.9° |
| C15 | C14 | C19 | C18 | 3.7° | 0.1° |
| C14 | C15 | C16 | CL | 177.4° | 179.7° |
| C14 | C15 | C16 | C17 | 0.0° | 0.2° |
| C15 | C14 | C3 | H13 | 35.4° | 40.2° |
| C19 | C14 | C15 | C16 | 2.7° | 0.4° |
| C14 | C19 | C20 | C18 | 173.3° | 179.1° |
| C14 | C19 | C18 | C17 | 2.1° | 0.4° |
| C19 | C14 | C15 | H5 | 177.3° | 179.8° |
| C14 | C19 | C20 | H7 | 139.1° | 107.7° |
| C14 | C19 | C20 | H8 | 102.1° | 132.5° |
| C14 | C19 | C18 | H9 | 177.9° | 179.9° |
| C19 | C14 | C3 | H13 | 146.7° | 140.5° |
| C15 | C16 | CL | C17 | 177.5° | 180.0° |
| C15 | C16 | C17 | C18 | 1.5° | 0.3° |
| C15 | C16 | C17 | H6 | 178.5° | 179.7° |
| C20 | C19 | C18 | C17 | 171.4° | 179.5° |
| C19 | C20 | H7 | H8 | 118.1° | 119.9° |
| C20 | C19 | C18 | H9 | 8.6° | 0.9° |
| C19 | C18 | C17 | C16 | 0.5° | 0.6° |
| C19 | C18 | C17 | H9 | 180.0° | 179.5° |
| C19 | C18 | C17 | H6 | 179.6° | 179.4° |
| C18 | C19 | C20 | H7 | 47.5° | 71.4° |
| C18 | C19 | C20 | H8 | 71.2° | 48.5° |
| CL | C16 | C17 | C18 | 178.9° | 179.8° |
| CL | C16 | C15 | H5 | 2.6° | 0.1° |
| CL | C16 | C17 | H6 | 1.1° | 0.2° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | H9 | 179.5° | 179.9° |
| H4 | C10 | C11 | H17 | 0.2° | 0.0° |
| H4 | C10 | C9 | H18 | 0.4° | 0.2° |
| H6 | C17 | C18 | H9 | 0.4° | 0.2° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H13 | C3 | C2 | H14 | 68.6° | 48.2° |
| H13 | C3 | C2 | H15 | 50.8° | 72.5° |
| H16 | C12 | C11 | H17 | 0.7° | 0.0° |
