1WQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C19 | sing | 1.74Å | 1.73Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C13 | sing | 1.48Å | 1.46Å | |
| C12 | C13 | sing | 1.50Å | 1.50Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | doub | 1.31Å | 1.32Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.50Å | 1.50Å | |
| O4 | C5 | sing | 1.36Å | 1.37Å | |
| O4 | C2 | sing | 1.43Å | 1.47Å | |
| C5 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| N10 | C15 | sing | 1.47Å | 1.48Å | |
| N10 | C9 | sing | 1.47Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C26 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | N25 | sing | 1.40Å | 1.39Å | |
| C26 | N25 | sing | 1.35Å | 1.36Å | |
| C26 | O27 | doub | 1.21Å | 1.25Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| N25 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C19 | C18 | 120.8° | 119.9° |
| CL | C19 | C21 | 117.4° | 119.9° |
| C19 | C18 | C17 | 118.9° | 120.1° |
| C18 | C19 | C21 | 121.7° | 120.3° |
| C19 | C18 | H18 | 120.6° | 119.9° |
| C18 | C17 | C16 | 119.5° | 119.9° |
| C18 | C17 | H17 | 120.3° | 120.1° |
| C17 | C18 | H18 | 120.6° | 119.9° |
| C19 | C21 | C22 | 119.8° | 120.1° |
| C19 | C21 | H19 | 120.1° | 119.9° |
| C17 | C16 | C22 | 120.7° | 119.7° |
| C17 | C16 | C13 | 120.4° | 120.1° |
| C16 | C17 | H17 | 120.2° | 120.0° |
| C21 | C22 | C16 | 119.5° | 119.9° |
| C22 | C21 | H19 | 120.1° | 120.0° |
| C21 | C22 | H20 | 120.3° | 120.0° |
| C22 | C16 | C13 | 118.8° | 120.1° |
| C16 | C22 | H20 | 120.2° | 120.1° |
| C16 | C13 | C12 | 118.0° | 118.7° |
| C16 | C13 | C14 | 118.5° | 118.6° |
| C13 | C12 | C11 | 107.2° | 109.7° |
| C12 | C13 | C14 | 123.5° | 122.7° |
| C13 | C12 | H12 | 110.0° | 109.4° |
| C13 | C12 | H13 | 110.1° | 109.5° |
| C12 | C11 | N10 | 108.5° | 108.5° |
| C12 | C11 | H10 | 109.7° | 109.6° |
| C12 | C11 | H11 | 109.7° | 109.8° |
| C11 | C12 | H12 | 110.1° | 109.4° |
| C11 | C12 | H13 | 110.0° | 109.4° |
| C13 | C14 | C15 | 121.8° | 123.1° |
| C13 | C14 | H14 | 119.1° | 118.5° |
| C11 | N10 | C15 | 112.7° | 110.2° |
| C11 | N10 | C9 | 110.8° | 111.0° |
| N10 | C11 | H10 | 109.7° | 109.6° |
| N10 | C11 | H11 | 109.7° | 109.6° |
| C7 | C6 | C5 | 119.5° | 119.9° |
| C6 | C7 | C8 | 120.3° | 120.3° |
| C7 | C6 | H5 | 120.2° | 120.1° |
| C6 | C7 | H6 | 119.8° | 119.8° |
| C6 | C5 | O4 | 120.2° | 120.6° |
| C6 | C5 | C24 | 119.7° | 119.8° |
| C5 | C6 | H5 | 120.2° | 120.1° |
| C7 | C8 | C9 | 117.6° | 119.9° |
| C7 | C8 | C23 | 120.9° | 120.2° |
| C8 | C7 | H6 | 119.9° | 119.9° |
| C14 | C15 | N10 | 112.4° | 110.2° |
| C15 | C14 | H14 | 119.1° | 118.4° |
| C14 | C15 | H15 | 108.7° | 109.3° |
| C14 | C15 | H16 | 108.8° | 109.3° |
| C5 | O4 | C2 | 117.9° | 116.7° |
| O4 | C5 | C24 | 120.1° | 119.5° |
| O4 | C2 | C1 | 110.4° | 109.5° |
| O4 | C2 | C26 | 109.1° | 109.7° |
| O4 | C2 | H4 | 109.3° | 109.4° |
| C5 | C24 | C23 | 120.8° | 120.0° |
| C5 | C24 | N25 | 117.3° | 119.2° |
| C15 | N10 | C9 | 107.3° | 111.0° |
| N10 | C15 | H15 | 108.7° | 109.3° |
| N10 | C15 | H16 | 108.7° | 109.4° |
| N10 | C9 | C8 | 115.3° | 109.4° |
| N10 | C9 | H7 | 108.0° | 109.5° |
| N10 | C9 | H8 | 108.0° | 109.5° |
| C1 | C2 | C26 | 110.8° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.6° | 109.4° |
| C2 | C26 | N25 | 116.7° | 119.7° |
| C2 | C26 | O27 | 123.5° | 120.1° |
| C26 | C2 | H4 | 108.6° | 109.4° |
| C9 | C8 | C23 | 121.4° | 119.9° |
| C8 | C9 | H7 | 108.0° | 109.4° |
| C8 | C9 | H8 | 108.0° | 109.4° |
| C8 | C23 | C24 | 118.6° | 119.8° |
| C8 | C23 | H21 | 120.7° | 120.1° |
| C23 | C24 | N25 | 121.3° | 120.7° |
| C24 | C23 | H21 | 120.7° | 120.1° |
| C24 | N25 | C26 | 123.3° | 119.0° |
| C24 | N25 | H22 | 118.4° | 120.5° |
| N25 | C26 | O27 | 119.8° | 120.2° |
| C26 | N25 | H22 | 118.3° | 120.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.7° |
| H12 | C12 | H13 | 109.4° | 109.4° |
| H15 | C15 | H16 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C19 | C18 | C21 | 179.9° | 179.9° |
| CL | C19 | C18 | C17 | 179.6° | 180.0° |
| CL | C19 | C21 | C22 | 179.8° | 180.0° |
| CL | C19 | C18 | H18 | 0.4° | 0.1° |
| CL | C19 | C21 | H19 | 0.2° | 0.1° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.6° | 0.0° |
| C18 | C19 | C21 | C22 | 0.1° | 0.1° |
| C19 | C18 | C17 | H17 | 179.4° | 179.9° |
| C18 | C19 | C21 | H19 | 179.9° | 180.0° |
| C17 | C18 | C19 | C21 | 0.3° | 0.1° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C22 | 1.6° | 0.0° |
| C18 | C17 | C16 | C13 | 178.5° | 179.8° |
| C19 | C21 | C22 | H19 | 180.0° | 179.9° |
| C19 | C21 | C22 | C16 | 0.9° | 0.1° |
| C21 | C19 | C18 | H18 | 179.7° | 180.0° |
| C19 | C21 | C22 | H20 | 179.1° | 179.7° |
| C17 | C16 | C22 | C21 | 1.8° | 0.0° |
| C17 | C16 | C22 | C13 | 177.0° | 179.8° |
| C17 | C16 | C13 | C12 | 40.9° | 65.2° |
| C17 | C16 | C13 | C14 | 137.6° | 114.7° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| C17 | C16 | C22 | H20 | 178.3° | 179.6° |
| C21 | C22 | C16 | H20 | 180.0° | 179.6° |
| C21 | C22 | C16 | C13 | 178.7° | 179.7° |
| C22 | C16 | C13 | C12 | 142.1° | 115.0° |
| C22 | C16 | C13 | C14 | 39.4° | 65.1° |
| C22 | C16 | C17 | H17 | 178.4° | 179.9° |
| C16 | C22 | C21 | H19 | 179.1° | 180.0° |
| C16 | C13 | C12 | C14 | 178.4° | 179.9° |
| C16 | C13 | C12 | C11 | 151.2° | 163.5° |
| C16 | C13 | C14 | C15 | 178.5° | 179.6° |
| C16 | C13 | C12 | H12 | 89.2° | 43.4° |
| C16 | C13 | C12 | H13 | 31.5° | 76.5° |
| C16 | C13 | C14 | H14 | 1.5° | 0.3° |
| C13 | C16 | C17 | H17 | 1.5° | 0.3° |
| C13 | C16 | C22 | H20 | 1.3° | 0.1° |
| C13 | C12 | C11 | H12 | 119.7° | 120.0° |
| C13 | C12 | C11 | H13 | 119.7° | 120.1° |
| C13 | C12 | C11 | N10 | 58.0° | 49.2° |
| C12 | C13 | C14 | C15 | 0.1° | 0.4° |
| C13 | C12 | C11 | H10 | 177.9° | 70.5° |
| C13 | C12 | C11 | H11 | 61.8° | 169.0° |
| C13 | C12 | H12 | H13 | 121.0° | 119.9° |
| C12 | C13 | C14 | H14 | 179.9° | 179.6° |
| C11 | C12 | C13 | C14 | 27.3° | 16.6° |
| C12 | C11 | N10 | H10 | 119.9° | 119.7° |
| C12 | C11 | N10 | H11 | 119.8° | 119.9° |
| C12 | C11 | N10 | C15 | 65.9° | 69.3° |
| C12 | C11 | N10 | C9 | 173.8° | 167.3° |
| C12 | C11 | H10 | H11 | 120.5° | 120.6° |
| C11 | C12 | H12 | H13 | 121.0° | 119.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N10 | 3.6° | 17.1° |
| C14 | C13 | C12 | H12 | 92.4° | 136.6° |
| C14 | C13 | C12 | H13 | 146.9° | 103.5° |
| C13 | C14 | C15 | H15 | 116.8° | 137.3° |
| C13 | C14 | C15 | H16 | 124.0° | 103.1° |
| C11 | N10 | C15 | C14 | 36.5° | 51.2° |
| C11 | N10 | C15 | C9 | 122.3° | 123.4° |
| C11 | N10 | C9 | C8 | 56.2° | 170.9° |
| C11 | N10 | C9 | H7 | 64.7° | 69.1° |
| C11 | N10 | C9 | H8 | 177.0° | 51.0° |
| N10 | C11 | H10 | H11 | 120.5° | 120.4° |
| N10 | C11 | C12 | H12 | 61.6° | 169.3° |
| N10 | C11 | C12 | H13 | 177.7° | 70.9° |
| C11 | N10 | C15 | H15 | 83.9° | 171.4° |
| C11 | N10 | C15 | H16 | 157.0° | 69.1° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | O4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C24 | 2.5° | 0.1° |
| C6 | C7 | C8 | C9 | 179.4° | 180.0° |
| C6 | C7 | C8 | C23 | 1.1° | 0.1° |
| C5 | C6 | C7 | C8 | 0.7° | 0.1° |
| C6 | C5 | O4 | C24 | 177.5° | 180.0° |
| C6 | C5 | O4 | C2 | 153.2° | 147.2° |
| C6 | C5 | C24 | C23 | 4.8° | 0.0° |
| C6 | C5 | C24 | N25 | 175.7° | 180.0° |
| C5 | C6 | C7 | H6 | 179.3° | 180.0° |
| C7 | C8 | C9 | N10 | 103.4° | 90.0° |
| C7 | C8 | C9 | C23 | 178.3° | 179.9° |
| C7 | C8 | C23 | C24 | 3.2° | 0.1° |
| C8 | C7 | C6 | H5 | 179.3° | 180.0° |
| C7 | C8 | C9 | H7 | 17.5° | 150.0° |
| C7 | C8 | C9 | H8 | 135.8° | 30.0° |
| C7 | C8 | C23 | H21 | 176.7° | 180.0° |
| C14 | C15 | N10 | H15 | 120.4° | 120.2° |
| C14 | C15 | N10 | H16 | 120.5° | 120.3° |
| C14 | C15 | N10 | C9 | 158.8° | 174.6° |
| C14 | C15 | H15 | H16 | 118.7° | 119.6° |
| C5 | O4 | C2 | C1 | 166.2° | 73.7° |
| C5 | O4 | C2 | C26 | 44.2° | 46.4° |
| O4 | C5 | C24 | C23 | 177.8° | 180.0° |
| O4 | C5 | C24 | N25 | 6.8° | 0.1° |
| C5 | O4 | C2 | H4 | 74.4° | 166.4° |
| O4 | C5 | C6 | H5 | 0.0° | 0.0° |
| C2 | O4 | C5 | C24 | 24.2° | 32.8° |
| O4 | C2 | C1 | C26 | 121.0° | 120.2° |
| O4 | C2 | C1 | H4 | 119.8° | 119.9° |
| O4 | C2 | C26 | H4 | 119.1° | 120.0° |
| O4 | C2 | C26 | N25 | 36.3° | 31.3° |
| O4 | C2 | C26 | O27 | 145.9° | 148.7° |
| O4 | C2 | C1 | H1 | 180.0° | 179.8° |
| O4 | C2 | C1 | H2 | 60.0° | 59.8° |
| O4 | C2 | C1 | H3 | 60.0° | 60.2° |
| C5 | C24 | C23 | C8 | 5.1° | 0.1° |
| C5 | C24 | C23 | N25 | 170.6° | 179.9° |
| C5 | C24 | N25 | C26 | 14.5° | 15.5° |
| C24 | C5 | C6 | H5 | 177.5° | 180.0° |
| C5 | C24 | C23 | H21 | 174.9° | 179.9° |
| C5 | C24 | N25 | H22 | 165.5° | 164.6° |
| C15 | N10 | C9 | C8 | 179.6° | 66.1° |
| C15 | N10 | C9 | H7 | 58.8° | 53.9° |
| C15 | N10 | C9 | H8 | 59.5° | 174.0° |
| C15 | N10 | C11 | H10 | 174.3° | 50.4° |
| C15 | N10 | C11 | H11 | 53.9° | 170.8° |
| N10 | C15 | C14 | H14 | 176.4° | 162.9° |
| N10 | C15 | H15 | H16 | 118.7° | 119.6° |
| N10 | C9 | C8 | H7 | 120.8° | 120.0° |
| N10 | C9 | C8 | H8 | 120.9° | 120.0° |
| N10 | C9 | C8 | C23 | 78.3° | 89.9° |
| N10 | C9 | H7 | H8 | 117.4° | 120.1° |
| C9 | N10 | C11 | H10 | 54.0° | 73.0° |
| C9 | N10 | C11 | H11 | 66.3° | 47.4° |
| C9 | N10 | C15 | H15 | 38.4° | 65.2° |
| C9 | N10 | C15 | H16 | 80.7° | 54.3° |
| C1 | C2 | C26 | H4 | 119.2° | 119.9° |
| C1 | C2 | C26 | N25 | 158.1° | 88.8° |
| C1 | C2 | C26 | O27 | 24.1° | 91.2° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C26 | N25 | C24 | 8.7° | 1.7° |
| C2 | C26 | N25 | O27 | 177.9° | 180.0° |
| C26 | C2 | C1 | H1 | 59.0° | 59.9° |
| C26 | C2 | C1 | H2 | 179.0° | 180.0° |
| C26 | C2 | C1 | H3 | 61.0° | 60.0° |
| C2 | C26 | N25 | H22 | 171.3° | 178.3° |
| C9 | C8 | C23 | C24 | 178.5° | 180.0° |
| C9 | C8 | C7 | H6 | 0.6° | 0.1° |
| C8 | C9 | H7 | H8 | 117.3° | 120.0° |
| C9 | C8 | C23 | H21 | 1.5° | 0.1° |
| C8 | C23 | C24 | H21 | 180.0° | 179.9° |
| C8 | C23 | C24 | N25 | 175.7° | 180.0° |
| C23 | C8 | C7 | H6 | 178.9° | 180.0° |
| C23 | C8 | C9 | H7 | 160.8° | 30.1° |
| C23 | C8 | C9 | H8 | 42.6° | 150.1° |
| C23 | C24 | N25 | C26 | 174.6° | 164.6° |
| C23 | C24 | N25 | H22 | 5.4° | 15.3° |
| C24 | N25 | C26 | H22 | 180.0° | 179.9° |
| C24 | N25 | C26 | O27 | 173.4° | 178.3° |
| N25 | C24 | C23 | H21 | 4.3° | 0.2° |
| N25 | C26 | C2 | H4 | 82.7° | 151.3° |
| O27 | C26 | C2 | H4 | 95.1° | 28.6° |
| O27 | C26 | N25 | H22 | 6.6° | 1.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 60.2° | 59.9° |
| H2 | C1 | C2 | H4 | 59.8° | 60.1° |
| H3 | C1 | C2 | H4 | 179.8° | 179.9° |
| H5 | C6 | C7 | H6 | 0.8° | 0.1° |
| H10 | C11 | C12 | H12 | 58.2° | 49.6° |
| H10 | C11 | C12 | H13 | 62.5° | 169.4° |
| H11 | C11 | C12 | H12 | 178.5° | 70.9° |
| H11 | C11 | C12 | H13 | 57.8° | 48.9° |
| H14 | C14 | C15 | H15 | 63.2° | 42.7° |
| H14 | C14 | C15 | H16 | 56.0° | 76.8° |
| H17 | C17 | C18 | H18 | 0.6° | 0.0° |
| H19 | C21 | C22 | H20 | 0.9° | 0.4° |
