058
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.37Å | 1.41Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.73Å | |
| F1 | C16 | sing | 1.35Å | 1.34Å | |
| C9 | N1 | sing | 1.46Å | 1.46Å | |
| C5 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | O1 | sing | 1.35Å | 1.36Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | C10 | doub | 1.22Å | 1.23Å | |
| C8 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.46Å | 1.47Å | |
| C6 | C11 | sing | 1.48Å | 1.46Å | |
| C6 | C7 | sing | 1.47Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C17 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C16 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.9° | 120.5° |
| C2 | C1 | CL1 | 120.2° | 119.8° |
| C1 | C2 | C3 | 120.2° | 120.7° |
| C1 | C2 | H2 | 119.9° | 119.6° |
| C4 | C1 | CL1 | 118.8° | 119.7° |
| C1 | C4 | C7 | 119.7° | 119.8° |
| C1 | C4 | H4 | 120.1° | 120.1° |
| F1 | C16 | C11 | 120.7° | 120.1° |
| F1 | C16 | C15 | 118.2° | 120.1° |
| C9 | N1 | C5 | 124.2° | 125.0° |
| C9 | N1 | C8 | 124.7° | 124.9° |
| N1 | C9 | C17 | 110.7° | 109.5° |
| N1 | C9 | H9 | 109.1° | 109.5° |
| N1 | C9 | H9A | 109.0° | 109.5° |
| C5 | N1 | C8 | 111.0° | 110.0° |
| N1 | C5 | C6 | 106.1° | 109.0° |
| N1 | C5 | C10 | 125.7° | 125.5° |
| N1 | C8 | C3 | 131.7° | 132.8° |
| N1 | C8 | C7 | 106.8° | 108.0° |
| C10 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C10 | O2 | 121.4° | 120.0° |
| O1 | C10 | C5 | 112.2° | 120.0° |
| C3 | C2 | H2 | 119.9° | 119.7° |
| C2 | C3 | C8 | 118.9° | 119.9° |
| C2 | C3 | H3 | 120.6° | 120.1° |
| O2 | C10 | C5 | 126.3° | 120.0° |
| C8 | C3 | H3 | 120.6° | 120.1° |
| C3 | C8 | C7 | 121.5° | 119.2° |
| C7 | C4 | H4 | 120.2° | 120.1° |
| C4 | C7 | C6 | 133.4° | 133.6° |
| C4 | C7 | C8 | 118.8° | 120.0° |
| C6 | C5 | C10 | 128.2° | 125.5° |
| C5 | C6 | C11 | 125.3° | 126.8° |
| C5 | C6 | C7 | 108.4° | 106.5° |
| C11 | C6 | C7 | 126.3° | 126.8° |
| C6 | C11 | C16 | 121.8° | 120.2° |
| C6 | C11 | C12 | 119.5° | 120.1° |
| C6 | C7 | C8 | 107.8° | 106.5° |
| C17 | C9 | H9 | 109.1° | 109.5° |
| C17 | C9 | H9A | 109.1° | 109.5° |
| C9 | C17 | C18 | 120.2° | 120.0° |
| C9 | C17 | C22 | 121.2° | 120.0° |
| H9 | C9 | H9A | 109.9° | 109.4° |
| C16 | C11 | C12 | 118.7° | 119.7° |
| C11 | C16 | C15 | 121.1° | 119.8° |
| C11 | C12 | C13 | 120.1° | 119.8° |
| C11 | C12 | H12 | 119.9° | 120.1° |
| C13 | C12 | H12 | 120.0° | 120.1° |
| C12 | C13 | C14 | 120.5° | 120.2° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C13 | C14 | C15 | 119.9° | 120.4° |
| C13 | C14 | H14 | 120.1° | 119.8° |
| C15 | C14 | H14 | 120.0° | 119.8° |
| C14 | C15 | C16 | 119.8° | 120.1° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C16 | C15 | H15 | 120.1° | 119.9° |
| C18 | C17 | C22 | 118.6° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C17 | C22 | C21 | 121.1° | 120.0° |
| C17 | C22 | H22 | 119.5° | 120.0° |
| C19 | C18 | H18 | 119.8° | 119.9° |
| C18 | C19 | C20 | 120.4° | 120.0° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C20 | C19 | H19 | 119.8° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | C22 | 119.7° | 120.0° |
| C20 | C21 | H21 | 120.2° | 120.0° |
| C22 | C21 | H21 | 120.2° | 120.0° |
| C21 | C22 | H22 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | CL1 | 179.7° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C8 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C4 | C7 | 0.5° | 0.0° |
| C2 | C1 | C4 | H4 | 179.5° | 180.0° |
| C4 | C1 | C2 | C3 | 0.6° | 0.3° |
| C4 | C1 | C2 | H2 | 179.4° | 179.8° |
| C1 | C4 | C7 | H4 | 180.0° | 180.0° |
| C1 | C4 | C7 | C6 | 179.7° | 180.0° |
| C1 | C4 | C7 | C8 | 0.1° | 0.5° |
| CL1 | C1 | C2 | C3 | 179.7° | 180.0° |
| CL1 | C1 | C2 | H2 | 0.3° | 0.0° |
| CL1 | C1 | C4 | C7 | 179.8° | 179.7° |
| CL1 | C1 | C4 | H4 | 0.1° | 0.3° |
| F1 | C16 | C11 | C6 | 0.4° | 0.0° |
| F1 | C16 | C11 | C15 | 179.9° | 179.8° |
| F1 | C16 | C11 | C12 | 179.4° | 179.7° |
| F1 | C16 | C15 | C14 | 179.6° | 179.7° |
| F1 | C16 | C15 | H15 | 0.4° | 0.0° |
| C9 | N1 | C5 | C8 | 179.2° | 180.0° |
| C9 | N1 | C8 | C3 | 0.6° | 0.0° |
| C9 | N1 | C5 | C6 | 179.4° | 179.2° |
| C9 | N1 | C5 | C10 | 0.4° | 0.0° |
| C9 | N1 | C8 | C7 | 179.2° | 179.5° |
| N1 | C9 | C17 | H9 | 120.0° | 120.0° |
| N1 | C9 | C17 | H9A | 120.0° | 120.1° |
| N1 | C9 | H9 | H9A | 119.5° | 120.0° |
| N1 | C9 | C17 | C18 | 177.9° | 89.7° |
| N1 | C9 | C17 | C22 | 2.4° | 89.9° |
| N1 | C5 | C10 | O1 | 128.4° | 0.0° |
| N1 | C5 | C10 | O2 | 48.5° | 180.0° |
| C5 | N1 | C8 | C3 | 179.8° | 180.0° |
| N1 | C5 | C6 | C10 | 179.8° | 179.2° |
| N1 | C5 | C6 | C11 | 179.6° | 180.0° |
| N1 | C5 | C6 | C7 | 0.4° | 0.7° |
| C5 | N1 | C8 | C7 | 0.0° | 0.5° |
| C5 | N1 | C9 | C17 | 81.1° | 90.0° |
| C5 | N1 | C9 | H9 | 158.9° | 30.1° |
| C5 | N1 | C9 | H9A | 38.9° | 150.0° |
| N1 | C8 | C3 | C2 | 179.6° | 180.0° |
| N1 | C8 | C3 | C7 | 179.8° | 179.5° |
| N1 | C8 | C3 | H3 | 0.4° | 0.0° |
| N1 | C8 | C7 | C4 | 179.5° | 179.6° |
| C8 | N1 | C5 | C6 | 0.2° | 0.8° |
| C8 | N1 | C5 | C10 | 179.6° | 180.0° |
| N1 | C8 | C7 | C6 | 0.2° | 0.0° |
| C8 | N1 | C9 | C17 | 98.0° | 90.0° |
| C8 | N1 | C9 | H9 | 22.0° | 149.9° |
| C8 | N1 | C9 | H9A | 142.0° | 30.0° |
| O1 | C10 | O2 | C5 | 176.6° | 180.0° |
| O1 | C10 | C5 | C6 | 51.4° | 179.1° |
| HO1 | O1 | C10 | O2 | 0.0° | 0.0° |
| HO1 | O1 | C10 | C5 | 177.0° | 180.0° |
| C2 | C3 | C8 | H3 | 180.0° | 180.0° |
| C2 | C3 | C8 | C7 | 0.2° | 0.5° |
| H2 | C2 | C3 | C8 | 179.7° | 180.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| O2 | C10 | C5 | C6 | 131.7° | 0.9° |
| C3 | C8 | C7 | C4 | 0.3° | 0.7° |
| C3 | C8 | C7 | C6 | 179.9° | 179.6° |
| H3 | C3 | C8 | C7 | 179.8° | 179.5° |
| C4 | C7 | C6 | C5 | 179.3° | 179.1° |
| C4 | C7 | C6 | C11 | 0.7° | 0.2° |
| C4 | C7 | C6 | C8 | 179.7° | 179.5° |
| H4 | C4 | C7 | C6 | 0.3° | 0.0° |
| H4 | C4 | C7 | C8 | 180.0° | 179.5° |
| C5 | C6 | C11 | C7 | 179.9° | 179.1° |
| C5 | C6 | C7 | C8 | 0.4° | 0.4° |
| C5 | C6 | C11 | C16 | 52.5° | 90.3° |
| C5 | C6 | C11 | C12 | 128.5° | 90.0° |
| C10 | C5 | C6 | C11 | 0.6° | 0.8° |
| C10 | C5 | C6 | C7 | 179.4° | 180.0° |
| C11 | C6 | C7 | C8 | 179.5° | 179.7° |
| C6 | C11 | C16 | C12 | 179.0° | 179.7° |
| C6 | C11 | C12 | C13 | 179.4° | 180.0° |
| C6 | C11 | C12 | H12 | 0.6° | 0.1° |
| C6 | C11 | C16 | C15 | 179.5° | 179.8° |
| C7 | C6 | C11 | C16 | 127.5° | 88.9° |
| C7 | C6 | C11 | C12 | 51.6° | 90.8° |
| C17 | C9 | H9 | H9A | 119.5° | 120.0° |
| C9 | C17 | C18 | C22 | 179.8° | 179.6° |
| C9 | C17 | C18 | C19 | 179.8° | 180.0° |
| C9 | C17 | C18 | H18 | 0.2° | 0.1° |
| C9 | C17 | C22 | C21 | 179.8° | 179.8° |
| C9 | C17 | C22 | H22 | 0.2° | 0.1° |
| H9 | C9 | C17 | C18 | 62.1° | 150.3° |
| H9 | C9 | C17 | C22 | 117.6° | 30.1° |
| H9A | C9 | C17 | C18 | 57.9° | 30.4° |
| H9A | C9 | C17 | C22 | 122.4° | 150.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.3° |
| C16 | C11 | C12 | H12 | 179.7° | 179.8° |
| C11 | C16 | C15 | C14 | 0.4° | 0.5° |
| C11 | C16 | C15 | H15 | 179.7° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.5° | 0.5° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| H12 | C12 | C13 | C14 | 180.0° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.3° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| H14 | C14 | C15 | C16 | 180.0° | 179.8° |
| H14 | C14 | C15 | H15 | 0.0° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.5° | 0.1° |
| C17 | C18 | C19 | H19 | 179.5° | 179.9° |
| C18 | C17 | C22 | C21 | 0.1° | 0.6° |
| C18 | C17 | C22 | H22 | 179.9° | 179.7° |
| C22 | C17 | C18 | C19 | 0.5° | 0.4° |
| C22 | C17 | C18 | H18 | 179.5° | 179.7° |
| C17 | C22 | C21 | C20 | 0.3° | 0.6° |
| C17 | C22 | C21 | H22 | 180.0° | 179.6° |
| C17 | C22 | C21 | H21 | 179.7° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H18 | C18 | C19 | C20 | 179.5° | 180.0° |
| H18 | C18 | C19 | H19 | 0.5° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.3° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C20 | C21 | C22 | H22 | 179.7° | 179.8° |
| H20 | C20 | C21 | C22 | 179.7° | 179.8° |
| H20 | C20 | C21 | H21 | 0.3° | 0.0° |
| H21 | C21 | C22 | H22 | 0.3° | 0.1° |
