8Q4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C20 | sing | 1.74Å | 1.80Å | |
| O1 | C24 | sing | 1.35Å | 1.48Å | |
| O1 | C19 | sing | 1.36Å | 1.39Å | |
| O3 | C24 | doub | 1.21Å | 1.26Å | |
| C24 | O25 | sing | 1.35Å | 1.26Å | |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N4 | sing | 1.40Å | 1.37Å | |
| O4 | C10 | doub | 1.22Å | 1.23Å | |
| N4 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | N3 | sing | 1.35Å | 1.33Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| N3 | C11 | sing | 1.46Å | 1.46Å | |
| C11 | C1 | sing | 1.51Å | 1.49Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.51Å | |
| C7 | C9 | doub | 1.33Å | 1.33Å | |
| C7 | C8 | sing | 1.51Å | 1.33Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| O25 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C20 | C19 | 123.8° | 120.0° |
| CL | C20 | C21 | 116.3° | 120.0° |
| C24 | O1 | C19 | 119.1° | 117.0° |
| O1 | C24 | O3 | 119.3° | 120.0° |
| O1 | C24 | O25 | 120.6° | 120.0° |
| O1 | C19 | C20 | 124.0° | 120.0° |
| O1 | C19 | C18 | 117.8° | 120.0° |
| O3 | C24 | O25 | 120.0° | 119.9° |
| C24 | O25 | H21 | 109.5° | 117.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C20 | C19 | C18 | 118.2° | 120.0° |
| C20 | C21 | C22 | 121.1° | 120.1° |
| C20 | C21 | H17 | 119.5° | 119.9° |
| C19 | C18 | C17 | 122.1° | 119.9° |
| C19 | C18 | H8 | 118.9° | 120.1° |
| C21 | C22 | C17 | 120.1° | 120.0° |
| C22 | C21 | H17 | 119.4° | 120.0° |
| C21 | C22 | H18 | 120.0° | 120.0° |
| C18 | C17 | C22 | 118.6° | 119.9° |
| C18 | C17 | N4 | 124.5° | 120.0° |
| C17 | C18 | H8 | 119.0° | 120.0° |
| C22 | C17 | N4 | 116.9° | 120.0° |
| C17 | C22 | H18 | 120.0° | 120.0° |
| C17 | N4 | C10 | 128.7° | 120.0° |
| C17 | N4 | H20 | 115.7° | 120.0° |
| O4 | C10 | N4 | 123.8° | 120.0° |
| O4 | C10 | N3 | 121.6° | 120.0° |
| N4 | C10 | N3 | 114.6° | 120.0° |
| C10 | N4 | H20 | 115.7° | 119.9° |
| C10 | N3 | C11 | 126.7° | 120.0° |
| C10 | N3 | H19 | 116.6° | 119.9° |
| C12 | C11 | N3 | 113.0° | 109.5° |
| C12 | C11 | C1 | 110.5° | 109.4° |
| C12 | C11 | C13 | 109.4° | 109.5° |
| C11 | C12 | H5 | 109.5° | 109.5° |
| C11 | C12 | H6 | 109.5° | 109.5° |
| C11 | C12 | H7 | 109.5° | 109.5° |
| N3 | C11 | C1 | 108.5° | 109.5° |
| N3 | C11 | C13 | 109.9° | 109.5° |
| C11 | N3 | H19 | 116.7° | 120.0° |
| C1 | C11 | C13 | 105.2° | 109.5° |
| C11 | C1 | C2 | 120.0° | 119.9° |
| C11 | C1 | C6 | 119.0° | 119.9° |
| C11 | C13 | H1 | 109.5° | 109.5° |
| C11 | C13 | H2 | 109.5° | 109.5° |
| C11 | C13 | H3 | 109.4° | 109.5° |
| C1 | C2 | C3 | 119.1° | 120.3° |
| C2 | C1 | C6 | 121.0° | 120.2° |
| C1 | C2 | H4 | 120.5° | 119.8° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C3 | C2 | H4 | 120.4° | 119.8° |
| C2 | C3 | H10 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.0° | 119.8° |
| C1 | C6 | H11 | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.8° | 119.8° |
| C3 | C4 | H9 | 119.6° | 120.0° |
| C4 | C3 | H10 | 120.0° | 119.9° |
| C6 | C5 | C4 | 119.1° | 119.7° |
| C6 | C5 | C7 | 120.9° | 120.2° |
| C5 | C6 | H11 | 120.0° | 120.0° |
| C4 | C5 | C7 | 120.0° | 120.1° |
| C5 | C4 | H9 | 119.6° | 120.1° |
| C5 | C7 | C9 | 120.2° | 120.0° |
| C5 | C7 | C8 | 120.2° | 120.0° |
| C9 | C7 | C8 | 119.6° | 120.0° |
| C7 | C9 | H15 | 120.0° | 120.0° |
| C7 | C9 | H16 | 120.0° | 119.9° |
| C7 | C8 | H12 | 109.5° | 109.4° |
| C7 | C8 | H13 | 109.5° | 109.4° |
| C7 | C8 | H14 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.4° | 109.5° |
| H5 | C12 | H7 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.4° | 109.4° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.4° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | C9 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C20 | C19 | O1 | 0.8° | 0.0° |
| CL | C20 | C19 | C21 | 179.9° | 180.0° |
| CL | C20 | C19 | C18 | 179.9° | 179.9° |
| CL | C20 | C21 | C22 | 179.9° | 179.7° |
| CL | C20 | C21 | H17 | 0.1° | 0.0° |
| O1 | C24 | O3 | O25 | 177.8° | 179.9° |
| C24 | O1 | C19 | C20 | 128.8° | 84.8° |
| C24 | O1 | C19 | C18 | 50.6° | 95.1° |
| O1 | C24 | O25 | H21 | 177.7° | 180.0° |
| C19 | O1 | C24 | O3 | 90.4° | 4.8° |
| C19 | O1 | C24 | O25 | 87.3° | 175.1° |
| O1 | C19 | C20 | C18 | 179.4° | 179.9° |
| O1 | C19 | C20 | C21 | 179.1° | 179.9° |
| O1 | C19 | C18 | C17 | 179.3° | 180.0° |
| O1 | C19 | C18 | H8 | 0.7° | 0.2° |
| O3 | C24 | O25 | H21 | 0.0° | 0.2° |
| C19 | C20 | C21 | C22 | 0.1° | 0.3° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | H8 | 179.9° | 179.7° |
| C19 | C20 | C21 | H17 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.0° |
| C20 | C21 | C22 | H17 | 180.0° | 179.7° |
| C20 | C21 | C22 | C17 | 0.1° | 0.6° |
| C20 | C21 | C22 | H18 | 179.9° | 179.9° |
| C19 | C18 | C17 | H8 | 180.0° | 179.8° |
| C19 | C18 | C17 | C22 | 0.1° | 0.2° |
| C19 | C18 | C17 | N4 | 179.6° | 179.8° |
| C21 | C22 | C17 | C18 | 0.2° | 0.5° |
| C21 | C22 | C17 | H18 | 180.0° | 179.5° |
| C21 | C22 | C17 | N4 | 179.5° | 179.5° |
| C18 | C17 | C22 | N4 | 179.7° | 180.0° |
| C18 | C17 | N4 | C10 | 0.9° | 34.0° |
| C18 | C17 | C22 | H18 | 179.8° | 180.0° |
| C18 | C17 | N4 | H20 | 179.1° | 146.0° |
| C22 | C17 | N4 | C10 | 179.4° | 146.0° |
| C22 | C17 | C18 | H8 | 179.9° | 180.0° |
| C17 | C22 | C21 | H17 | 179.9° | 179.7° |
| C22 | C17 | N4 | H20 | 0.7° | 34.0° |
| C17 | N4 | C10 | O4 | 0.1° | 5.0° |
| C17 | N4 | C10 | H20 | 180.0° | 180.0° |
| C17 | N4 | C10 | N3 | 179.4° | 174.9° |
| N4 | C17 | C18 | H8 | 0.4° | 0.0° |
| N4 | C17 | C22 | H18 | 0.5° | 0.0° |
| O4 | C10 | N4 | N3 | 179.3° | 179.9° |
| O4 | C10 | N3 | C11 | 0.9° | 0.1° |
| O4 | C10 | N3 | H19 | 179.0° | 180.0° |
| O4 | C10 | N4 | H20 | 179.9° | 175.0° |
| N4 | C10 | N3 | C11 | 179.7° | 180.0° |
| N4 | C10 | N3 | H19 | 0.3° | 0.1° |
| C10 | N3 | C11 | C12 | 52.0° | 58.6° |
| C10 | N3 | C11 | H19 | 180.0° | 180.0° |
| C10 | N3 | C11 | C1 | 70.9° | 178.5° |
| C10 | N3 | C11 | C13 | 174.5° | 61.5° |
| N3 | C10 | N4 | H20 | 0.6° | 5.1° |
| C12 | C11 | N3 | C1 | 123.0° | 120.0° |
| C12 | C11 | N3 | C13 | 122.5° | 120.0° |
| C12 | C11 | C1 | C13 | 118.0° | 120.0° |
| C12 | C11 | C1 | C2 | 23.2° | 84.9° |
| C12 | C11 | C1 | C6 | 158.2° | 95.1° |
| C12 | C11 | C13 | H1 | 180.0° | 60.0° |
| C12 | C11 | C13 | H2 | 60.0° | 180.0° |
| C12 | C11 | C13 | H3 | 60.0° | 60.1° |
| C11 | C12 | H5 | H6 | 120.0° | 120.0° |
| C11 | C12 | H5 | H7 | 120.0° | 120.1° |
| C11 | C12 | H6 | H7 | 120.0° | 120.0° |
| C12 | C11 | N3 | H19 | 128.0° | 121.4° |
| N3 | C11 | C1 | C13 | 117.6° | 120.0° |
| N3 | C11 | C1 | C2 | 147.6° | 155.1° |
| N3 | C11 | C1 | C6 | 33.8° | 24.9° |
| N3 | C11 | C13 | H1 | 55.4° | 180.0° |
| N3 | C11 | C13 | H2 | 175.4° | 60.0° |
| N3 | C11 | C13 | H3 | 64.6° | 59.9° |
| N3 | C11 | C12 | H5 | 180.0° | 180.0° |
| N3 | C11 | C12 | H6 | 60.0° | 60.0° |
| N3 | C11 | C12 | H7 | 60.0° | 59.9° |
| C11 | C1 | C2 | C6 | 178.6° | 179.9° |
| C11 | C1 | C2 | C3 | 179.6° | 180.0° |
| C11 | C1 | C6 | C5 | 179.0° | 180.0° |
| C1 | C11 | C13 | H1 | 61.2° | 60.0° |
| C1 | C11 | C13 | H2 | 58.7° | 60.1° |
| C1 | C11 | C13 | H3 | 178.7° | 179.9° |
| C11 | C1 | C2 | H4 | 0.4° | 0.3° |
| C1 | C11 | C12 | H5 | 58.1° | 60.0° |
| C1 | C11 | C12 | H6 | 61.9° | 180.0° |
| C1 | C11 | C12 | H7 | 178.2° | 60.1° |
| C11 | C1 | C6 | H11 | 0.9° | 0.1° |
| C1 | C11 | N3 | H19 | 109.1° | 1.4° |
| C13 | C11 | C1 | C2 | 94.8° | 35.1° |
| C13 | C11 | C1 | C6 | 83.8° | 145.0° |
| C11 | C13 | H1 | H2 | 120.0° | 120.1° |
| C11 | C13 | H1 | H3 | 120.0° | 120.0° |
| C11 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C11 | C12 | H5 | 57.3° | 60.0° |
| C13 | C11 | C12 | H6 | 177.3° | 60.1° |
| C13 | C11 | C12 | H7 | 62.8° | 180.0° |
| C13 | C11 | N3 | H19 | 5.5° | 118.6° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C1 | C2 | C3 | H10 | 179.3° | 180.0° |
| C2 | C1 | C6 | H11 | 179.5° | 180.0° |
| C3 | C2 | C1 | C6 | 1.0° | 0.1° |
| C2 | C3 | C4 | H10 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H9 | 179.9° | 180.0° |
| C1 | C6 | C5 | H11 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | C7 | 179.3° | 180.0° |
| C6 | C1 | C2 | H4 | 179.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | H9 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 179.6° | 180.0° |
| C4 | C3 | C2 | H4 | 179.3° | 179.7° |
| C6 | C5 | C4 | C7 | 179.0° | 180.0° |
| C6 | C5 | C7 | C9 | 2.7° | 65.0° |
| C6 | C5 | C7 | C8 | 178.0° | 115.0° |
| C6 | C5 | C4 | H9 | 179.4° | 180.0° |
| C4 | C5 | C7 | C9 | 176.3° | 115.0° |
| C4 | C5 | C7 | C8 | 3.0° | 65.0° |
| C5 | C4 | C3 | H10 | 179.9° | 180.0° |
| C4 | C5 | C6 | H11 | 179.7° | 180.0° |
| C5 | C7 | C9 | C8 | 179.3° | 180.0° |
| C7 | C5 | C4 | H9 | 0.4° | 0.1° |
| C7 | C5 | C6 | H11 | 0.7° | 0.1° |
| C5 | C7 | C8 | H12 | 180.0° | 90.0° |
| C5 | C7 | C8 | H13 | 60.0° | 150.0° |
| C5 | C7 | C8 | H14 | 60.0° | 30.0° |
| C5 | C7 | C9 | H15 | 179.3° | 0.0° |
| C5 | C7 | C9 | H16 | 0.7° | 180.0° |
| C9 | C7 | C8 | H12 | 0.8° | 90.0° |
| C9 | C7 | C8 | H13 | 119.3° | 30.0° |
| C9 | C7 | C8 | H14 | 120.7° | 150.0° |
| C7 | C9 | H15 | H16 | 180.0° | 180.0° |
| C7 | C8 | H12 | H13 | 120.0° | 119.9° |
| C7 | C8 | H12 | H14 | 120.0° | 120.0° |
| C7 | C8 | H13 | H14 | 120.0° | 120.0° |
| C8 | C7 | C9 | H15 | 0.0° | 180.0° |
| C8 | C7 | C9 | H16 | 180.0° | 0.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | C2 | C3 | H10 | 0.7° | 0.3° |
| H5 | C12 | H6 | H7 | 120.0° | 120.0° |
| H9 | C4 | C3 | H10 | 0.1° | 0.0° |
| H12 | C8 | H13 | H14 | 120.0° | 120.0° |
| H17 | C21 | C22 | H18 | 0.1° | 0.2° |
