QL3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| C1 | N | sing | 1.35Å | 1.36Å | |
| N | C2 | sing | 1.40Å | 1.40Å | |
| C20 | C21 | doub | 1.36Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.42Å | 1.42Å | Aromatic |
| N3 | C17 | doub | 1.33Å | 1.34Å | Aromatic |
| C22 | C23 | doub | 1.36Å | 1.37Å | Aromatic |
| C24 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
| C24 | C16 | doub | 1.41Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.43Å | |
| C14 | N2 | sing | 1.35Å | 1.36Å | |
| C14 | O1 | doub | 1.21Å | 1.22Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| CL | C12 | sing | 1.74Å | 1.74Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 121.9° | 120.1° |
| C | C1 | N | 114.9° | 120.0° |
| C1 | C | H19 | 109.5° | 109.5° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| O | C1 | N | 123.2° | 120.0° |
| C1 | N | C2 | 128.3° | 120.0° |
| C1 | N | H18 | 115.8° | 120.0° |
| N | C2 | N1 | 115.3° | 119.6° |
| N | C2 | C3 | 121.8° | 119.6° |
| C2 | N | H18 | 115.8° | 120.0° |
| C21 | C20 | C19 | 120.6° | 119.5° |
| C20 | C21 | C22 | 120.5° | 121.1° |
| C21 | C20 | H10 | 119.7° | 120.2° |
| C20 | C21 | H11 | 119.7° | 119.5° |
| C20 | C19 | C18 | 123.5° | 122.1° |
| C20 | C19 | C24 | 119.2° | 119.3° |
| C19 | C20 | H10 | 119.7° | 120.3° |
| C19 | C18 | N3 | 124.0° | 119.9° |
| C18 | C19 | C24 | 117.3° | 118.6° |
| C19 | C18 | H14 | 118.0° | 120.1° |
| C18 | N3 | C17 | 117.6° | 122.7° |
| N3 | C18 | H14 | 118.0° | 120.0° |
| C21 | C22 | C23 | 120.7° | 121.0° |
| C22 | C21 | H11 | 119.7° | 119.4° |
| C21 | C22 | H12 | 119.7° | 119.5° |
| C19 | C24 | C23 | 118.0° | 119.6° |
| C19 | C24 | C16 | 118.6° | 118.2° |
| N3 | C17 | C16 | 125.3° | 121.9° |
| N3 | C17 | H9 | 117.4° | 119.0° |
| C22 | C23 | C24 | 121.0° | 119.5° |
| C23 | C22 | H12 | 119.7° | 119.5° |
| C22 | C23 | H13 | 119.5° | 120.2° |
| C23 | C24 | C16 | 123.4° | 122.2° |
| C24 | C23 | H13 | 119.5° | 120.3° |
| C24 | C16 | C17 | 117.2° | 118.7° |
| C24 | C16 | C15 | 121.0° | 120.6° |
| C17 | C16 | C15 | 121.8° | 120.7° |
| C16 | C17 | H9 | 117.4° | 119.1° |
| N1 | C2 | C3 | 122.9° | 120.7° |
| C2 | N1 | C6 | 118.2° | 121.7° |
| C2 | C3 | C4 | 118.0° | 119.2° |
| C2 | C3 | H17 | 121.0° | 120.4° |
| C16 | C15 | C14 | 113.4° | 109.5° |
| C16 | C15 | H7 | 108.5° | 109.5° |
| C16 | C15 | H8 | 108.5° | 109.5° |
| N1 | C6 | C5 | 122.4° | 120.8° |
| N1 | C6 | H2 | 118.8° | 119.6° |
| C3 | C4 | C5 | 119.7° | 118.4° |
| C3 | C4 | H1 | 120.2° | 120.8° |
| C4 | C3 | H17 | 121.0° | 120.4° |
| C15 | C14 | N2 | 117.8° | 120.0° |
| C15 | C14 | O1 | 120.6° | 120.0° |
| C14 | C15 | H7 | 108.5° | 109.5° |
| C14 | C15 | H8 | 108.5° | 109.5° |
| C6 | C5 | C4 | 118.7° | 119.1° |
| C6 | C5 | N2 | 120.7° | 120.4° |
| C5 | C6 | H2 | 118.8° | 119.6° |
| C4 | C5 | N2 | 119.7° | 120.4° |
| C5 | C4 | H1 | 120.1° | 120.7° |
| C5 | N2 | C14 | 123.7° | 120.0° |
| C5 | N2 | C7 | 117.2° | 120.0° |
| N2 | C14 | O1 | 121.6° | 120.0° |
| C14 | N2 | C7 | 119.0° | 120.0° |
| N2 | C7 | C8 | 113.3° | 109.5° |
| N2 | C7 | H3 | 108.5° | 109.4° |
| N2 | C7 | H4 | 108.5° | 109.4° |
| C7 | C8 | C13 | 120.4° | 120.0° |
| C7 | C8 | C9 | 120.7° | 120.0° |
| C8 | C7 | H3 | 108.5° | 109.5° |
| C8 | C7 | H4 | 108.5° | 109.5° |
| C8 | C13 | C12 | 119.6° | 120.0° |
| C13 | C8 | C9 | 118.9° | 120.0° |
| C8 | C13 | H6 | 120.2° | 120.0° |
| C13 | C12 | CL | 118.9° | 120.0° |
| C13 | C12 | C11 | 121.8° | 120.0° |
| C12 | C13 | H6 | 120.2° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C8 | C9 | H16 | 119.6° | 119.9° |
| CL | C12 | C11 | 119.2° | 120.0° |
| C12 | C11 | C10 | 118.6° | 120.0° |
| C12 | C11 | H15 | 120.7° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C9 | C10 | H5 | 119.9° | 120.0° |
| C10 | C9 | H16 | 119.6° | 120.0° |
| C11 | C10 | H5 | 119.9° | 119.9° |
| C10 | C11 | H15 | 120.7° | 120.0° |
| H3 | C7 | H4 | 109.4° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.4° |
| H19 | C | H21 | 109.4° | 109.4° |
| H20 | C | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 179.7° | 180.0° |
| C | C1 | N | C2 | 159.9° | 174.9° |
| C | C1 | N | H18 | 20.1° | 5.1° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H21 | 120.0° | 120.1° |
| O | C1 | N | C2 | 19.8° | 5.1° |
| O | C1 | N | H18 | 160.2° | 174.9° |
| O | C1 | C | H19 | 0.0° | 0.0° |
| O | C1 | C | H20 | 120.0° | 119.9° |
| O | C1 | C | H21 | 120.0° | 120.0° |
| C1 | N | C2 | H18 | 180.0° | 180.0° |
| C1 | N | C2 | N1 | 178.9° | 5.4° |
| C1 | N | C2 | C3 | 1.1° | 174.7° |
| N | C1 | C | H19 | 179.7° | 180.0° |
| N | C1 | C | H20 | 60.2° | 60.0° |
| N | C1 | C | H21 | 59.8° | 60.1° |
| N | C2 | N1 | C3 | 180.0° | 179.9° |
| N | C2 | N1 | C6 | 180.0° | 179.9° |
| N | C2 | C3 | C4 | 179.9° | 179.9° |
| N | C2 | C3 | H17 | 0.1° | 0.1° |
| C21 | C20 | C19 | H10 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 178.6° | 180.0° |
| C20 | C21 | C22 | H11 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 0.4° | 0.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C20 | C21 | C22 | H12 | 179.7° | 180.0° |
| C20 | C19 | C18 | C24 | 179.0° | 180.0° |
| C20 | C19 | C18 | N3 | 179.4° | 180.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.0° |
| C20 | C19 | C24 | C23 | 0.1° | 0.0° |
| C20 | C19 | C24 | C16 | 179.1° | 180.0° |
| C19 | C20 | C21 | H11 | 179.4° | 180.0° |
| C20 | C19 | C18 | H14 | 0.6° | 0.0° |
| C19 | C18 | N3 | H14 | 180.0° | 180.0° |
| C19 | C18 | N3 | C17 | 0.0° | 0.0° |
| C18 | C19 | C24 | C23 | 179.2° | 180.0° |
| C18 | C19 | C24 | C16 | 0.0° | 0.0° |
| C18 | C19 | C20 | H10 | 1.4° | 0.0° |
| N3 | C18 | C19 | C24 | 0.4° | 0.0° |
| C18 | N3 | C17 | C16 | 0.8° | 0.0° |
| C18 | N3 | C17 | H9 | 179.2° | 180.0° |
| C21 | C22 | C23 | H12 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.0° |
| C22 | C21 | C20 | H10 | 179.3° | 180.0° |
| C21 | C22 | C23 | H13 | 179.8° | 180.0° |
| C19 | C24 | C23 | C22 | 0.5° | 0.0° |
| C19 | C24 | C23 | C16 | 179.2° | 180.0° |
| C19 | C24 | C16 | C17 | 0.7° | 0.0° |
| C19 | C24 | C16 | C15 | 178.0° | 180.0° |
| C24 | C19 | C20 | H10 | 179.6° | 180.0° |
| C19 | C24 | C23 | H13 | 179.5° | 180.0° |
| C24 | C19 | C18 | H14 | 179.6° | 179.9° |
| N3 | C17 | C16 | C24 | 1.2° | 0.0° |
| N3 | C17 | C16 | H9 | 180.0° | 180.0° |
| N3 | C17 | C16 | C15 | 177.5° | 180.0° |
| C17 | N3 | C18 | H14 | 180.0° | 180.0° |
| C22 | C23 | C24 | H13 | 180.0° | 179.9° |
| C22 | C23 | C24 | C16 | 178.7° | 180.0° |
| C23 | C22 | C21 | H11 | 179.7° | 180.0° |
| C23 | C24 | C16 | C17 | 179.8° | 180.0° |
| C23 | C24 | C16 | C15 | 1.2° | 0.1° |
| C24 | C23 | C22 | H12 | 179.8° | 180.0° |
| C24 | C16 | C17 | C15 | 178.7° | 179.9° |
| C24 | C16 | C15 | C14 | 77.3° | 85.0° |
| C24 | C16 | C15 | H7 | 43.3° | 35.0° |
| C24 | C16 | C15 | H8 | 162.1° | 155.0° |
| C24 | C16 | C17 | H9 | 178.8° | 180.0° |
| C16 | C24 | C23 | H13 | 1.3° | 0.0° |
| C17 | C16 | C15 | C14 | 101.3° | 95.0° |
| C17 | C16 | C15 | H7 | 138.1° | 145.0° |
| C17 | C16 | C15 | H8 | 19.2° | 25.0° |
| N1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| C2 | N1 | C6 | H2 | 180.0° | 179.9° |
| N1 | C2 | C3 | H17 | 179.9° | 180.0° |
| N1 | C2 | N | H18 | 1.2° | 174.6° |
| C3 | C2 | N1 | C6 | 0.0° | 0.0° |
| C2 | C3 | C4 | H17 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H1 | 179.9° | 179.9° |
| C3 | C2 | N | H18 | 178.8° | 5.3° |
| C16 | C15 | C14 | H7 | 120.6° | 120.0° |
| C16 | C15 | C14 | H8 | 120.6° | 120.0° |
| C16 | C15 | C14 | N2 | 157.0° | 177.5° |
| C16 | C15 | C14 | O1 | 22.3° | 2.4° |
| C16 | C15 | H7 | H8 | 118.2° | 120.0° |
| C15 | C16 | C17 | H9 | 2.5° | 0.0° |
| N1 | C6 | C5 | H2 | 180.0° | 179.9° |
| N1 | C6 | C5 | C4 | 0.0° | 0.1° |
| N1 | C6 | C5 | N2 | 169.3° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | N2 | 169.3° | 180.0° |
| C15 | C14 | N2 | C5 | 9.5° | 175.3° |
| C15 | C14 | N2 | O1 | 179.2° | 179.9° |
| C15 | C14 | N2 | C7 | 174.9° | 4.7° |
| C14 | C15 | H7 | H8 | 118.2° | 120.0° |
| C6 | C5 | C4 | N2 | 169.4° | 180.0° |
| C6 | C5 | N2 | C14 | 75.4° | 173.4° |
| C6 | C5 | N2 | C7 | 108.9° | 6.6° |
| C6 | C5 | C4 | H1 | 179.9° | 180.0° |
| C4 | C5 | N2 | C14 | 93.9° | 6.6° |
| C4 | C5 | N2 | C7 | 81.8° | 173.4° |
| C4 | C5 | C6 | H2 | 179.9° | 180.0° |
| C5 | C4 | C3 | H17 | 179.9° | 180.0° |
| C5 | N2 | C14 | C7 | 175.6° | 180.0° |
| C5 | N2 | C14 | O1 | 169.7° | 4.6° |
| C5 | N2 | C7 | C8 | 71.5° | 92.4° |
| N2 | C5 | C4 | H1 | 10.7° | 0.0° |
| N2 | C5 | C6 | H2 | 10.7° | 0.1° |
| C5 | N2 | C7 | H3 | 167.9° | 27.6° |
| C5 | N2 | C7 | H4 | 49.1° | 147.6° |
| C14 | N2 | C7 | C8 | 112.6° | 87.6° |
| C14 | N2 | C7 | H3 | 8.0° | 152.4° |
| C14 | N2 | C7 | H4 | 126.8° | 32.3° |
| N2 | C14 | C15 | H7 | 36.4° | 62.5° |
| N2 | C14 | C15 | H8 | 82.4° | 57.5° |
| O1 | C14 | N2 | C7 | 5.9° | 175.3° |
| O1 | C14 | C15 | H7 | 142.9° | 117.6° |
| O1 | C14 | C15 | H8 | 98.3° | 122.4° |
| N2 | C7 | C8 | H3 | 120.6° | 120.0° |
| N2 | C7 | C8 | H4 | 120.6° | 119.9° |
| N2 | C7 | C8 | C13 | 62.6° | 82.6° |
| N2 | C7 | C8 | C9 | 115.5° | 97.1° |
| N2 | C7 | H3 | H4 | 118.2° | 120.0° |
| C7 | C8 | C13 | C9 | 178.2° | 179.7° |
| C7 | C8 | C13 | C12 | 178.3° | 180.0° |
| C7 | C8 | C9 | C10 | 178.0° | 179.7° |
| C8 | C7 | H3 | H4 | 118.3° | 120.1° |
| C7 | C8 | C13 | H6 | 1.7° | 0.0° |
| C7 | C8 | C9 | H16 | 2.0° | 0.0° |
| C8 | C13 | C12 | H6 | 180.0° | 180.0° |
| C8 | C13 | C12 | CL | 179.4° | 180.0° |
| C8 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C8 | C9 | C10 | 0.2° | 0.6° |
| C13 | C8 | C7 | H3 | 58.0° | 37.4° |
| C13 | C8 | C7 | H4 | 176.8° | 157.5° |
| C13 | C8 | C9 | H16 | 179.8° | 179.8° |
| C12 | C13 | C8 | C9 | 0.1° | 0.3° |
| C13 | C12 | CL | C11 | 179.8° | 180.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | H15 | 179.5° | 180.0° |
| C8 | C9 | C10 | H16 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.1° | 0.6° |
| C9 | C8 | C7 | H3 | 123.9° | 142.9° |
| C9 | C8 | C7 | H4 | 5.0° | 22.8° |
| C8 | C9 | C10 | H5 | 179.8° | 179.7° |
| C9 | C8 | C13 | H6 | 179.9° | 179.7° |
| CL | C12 | C11 | C10 | 179.4° | 180.0° |
| CL | C12 | C13 | H6 | 0.6° | 0.0° |
| CL | C12 | C11 | H15 | 0.6° | 0.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.3° |
| C12 | C11 | C10 | H15 | 180.0° | 180.0° |
| C12 | C11 | C10 | H5 | 179.8° | 180.0° |
| C11 | C12 | C13 | H6 | 179.6° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.7° |
| C9 | C10 | C11 | H15 | 179.8° | 179.7° |
| C11 | C10 | C9 | H16 | 179.9° | 179.8° |
| H1 | C4 | C3 | H17 | 0.1° | 0.1° |
| H5 | C10 | C11 | H15 | 0.2° | 0.0° |
| H5 | C10 | C9 | H16 | 0.1° | 0.0° |
| H10 | C20 | C21 | H11 | 0.7° | 0.0° |
| H11 | C21 | C22 | H12 | 0.3° | 0.0° |
| H12 | C22 | C23 | H13 | 0.2° | 0.1° |
| H19 | C | H20 | H21 | 120.0° | 120.0° |
