973
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.43Å | Aromatic |
| C5 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.46Å | 1.48Å | |
| C11 | C12 | doub | 1.36Å | 1.35Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.42Å | 1.43Å | |
| C12 | O2 | sing | 1.36Å | 1.39Å | |
| C13 | O3 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.34Å | |
| C14 | C16 | sing | 1.48Å | 1.46Å | |
| C14 | C15 | sing | 1.42Å | 1.48Å | |
| C15 | O2 | sing | 1.35Å | 1.37Å | |
| C15 | O1 | doub | 1.22Å | 1.22Å | |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | CL1 | sing | 1.74Å | 1.72Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.7° | 121.0° |
| C2 | C1 | H1 | 120.2° | 119.5° |
| C1 | C2 | C3 | 120.1° | 120.9° |
| C1 | C2 | H2 | 119.9° | 119.5° |
| C6 | C1 | H1 | 120.1° | 119.5° |
| C1 | C6 | C5 | 121.0° | 119.6° |
| C1 | C6 | H6 | 119.5° | 120.2° |
| C3 | C2 | H2 | 119.9° | 119.5° |
| C2 | C3 | C4 | 121.9° | 119.6° |
| C2 | C3 | H3 | 119.1° | 120.2° |
| C4 | C3 | H3 | 119.0° | 120.2° |
| C3 | C4 | C10 | 124.6° | 121.5° |
| C3 | C4 | C5 | 116.8° | 119.7° |
| C10 | C4 | C5 | 118.6° | 118.8° |
| C4 | C10 | C9 | 119.0° | 118.6° |
| C4 | C10 | C11 | 121.7° | 120.7° |
| C4 | C5 | C7 | 120.4° | 119.4° |
| C4 | C5 | C6 | 120.4° | 119.2° |
| C7 | C5 | C6 | 119.2° | 121.4° |
| C5 | C7 | C8 | 120.6° | 120.8° |
| C5 | C7 | H7 | 119.7° | 119.6° |
| C5 | C6 | H6 | 119.5° | 120.1° |
| C8 | C7 | H7 | 119.7° | 119.6° |
| C7 | C8 | C9 | 120.0° | 121.9° |
| C7 | C8 | H8 | 120.0° | 119.1° |
| C9 | C8 | H8 | 120.0° | 119.0° |
| C8 | C9 | C10 | 121.4° | 120.5° |
| C8 | C9 | H9 | 119.3° | 119.7° |
| C10 | C9 | H9 | 119.3° | 119.8° |
| C9 | C10 | C11 | 119.3° | 120.7° |
| C10 | C11 | C12 | 125.4° | 120.0° |
| C10 | C11 | H11 | 117.3° | 120.0° |
| C12 | C11 | H11 | 117.3° | 120.0° |
| C11 | C12 | C13 | 128.0° | 125.8° |
| C11 | C12 | O2 | 123.6° | 125.9° |
| C13 | C12 | O2 | 108.4° | 108.3° |
| C12 | C13 | O3 | 120.2° | 126.6° |
| C12 | C13 | C14 | 111.0° | 106.7° |
| C12 | O2 | C15 | 105.9° | 109.6° |
| O3 | C13 | C14 | 128.8° | 126.7° |
| C13 | O3 | HO3 | 109.5° | 114.0° |
| C13 | C14 | C16 | 131.1° | 126.6° |
| C13 | C14 | C15 | 103.7° | 106.8° |
| C16 | C14 | C15 | 125.2° | 126.6° |
| C14 | C16 | C17 | 121.3° | 120.1° |
| C14 | C16 | C21 | 120.2° | 120.1° |
| C14 | C15 | O2 | 110.9° | 108.5° |
| C14 | C15 | O1 | 125.5° | 125.7° |
| O2 | C15 | O1 | 123.5° | 125.7° |
| C17 | C16 | C21 | 118.5° | 119.7° |
| C16 | C17 | C18 | 120.8° | 119.8° |
| C16 | C17 | H17 | 119.6° | 120.1° |
| C16 | C21 | C20 | 120.9° | 119.9° |
| C16 | C21 | H21 | 119.6° | 120.0° |
| C18 | C17 | H17 | 119.6° | 120.1° |
| C17 | C18 | C19 | 119.8° | 120.2° |
| C17 | C18 | H18 | 120.1° | 119.9° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C18 | C19 | CL1 | 120.3° | 119.9° |
| C18 | C19 | C20 | 120.2° | 120.2° |
| CL1 | C19 | C20 | 119.5° | 119.9° |
| C19 | C20 | C21 | 119.9° | 120.1° |
| C19 | C20 | H20 | 120.1° | 119.9° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | H21 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | C7 | 179.9° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| H1 | C1 | C2 | C3 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.2° |
| H1 | C1 | C6 | C5 | 179.9° | 179.7° |
| H1 | C1 | C6 | H6 | 0.1° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C10 | 179.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| C3 | C4 | C10 | C5 | 179.9° | 180.0° |
| C3 | C4 | C5 | C7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C10 | C9 | 179.9° | 180.0° |
| C3 | C4 | C10 | C11 | 0.3° | 0.0° |
| H3 | C3 | C4 | C10 | 0.1° | 0.0° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| C10 | C4 | C5 | C7 | 0.1° | 0.0° |
| C10 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | C10 | C9 | C8 | 0.2° | 0.0° |
| C4 | C10 | C9 | C11 | 179.6° | 180.0° |
| C4 | C10 | C9 | H9 | 179.8° | 180.0° |
| C4 | C10 | C11 | C12 | 151.1° | 162.9° |
| C4 | C10 | C11 | H11 | 28.9° | 17.1° |
| C4 | C5 | C7 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C4 | C5 | C7 | C8 | 0.0° | 0.0° |
| C4 | C5 | C7 | H7 | 180.0° | 180.0° |
| C5 | C4 | C10 | C9 | 0.3° | 0.0° |
| C5 | C4 | C10 | C11 | 179.8° | 180.0° |
| C7 | C5 | C6 | H6 | 0.1° | 0.1° |
| C5 | C7 | C8 | H7 | 180.0° | 180.0° |
| C5 | C7 | C8 | C9 | 0.1° | 0.0° |
| C5 | C7 | C8 | H8 | 179.9° | 180.0° |
| C6 | C5 | C7 | C8 | 180.0° | 180.0° |
| C6 | C5 | C7 | H7 | 0.0° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| H7 | C7 | C8 | C9 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.8° | 180.0° |
| H8 | C8 | C9 | C10 | 180.0° | 180.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| C9 | C10 | C11 | C12 | 29.3° | 17.1° |
| C9 | C10 | C11 | H11 | 150.7° | 162.9° |
| H9 | C9 | C10 | C11 | 0.2° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 176.8° | 173.5° |
| C10 | C11 | C12 | O2 | 2.8° | 6.2° |
| C11 | C12 | C13 | O2 | 179.7° | 179.7° |
| C11 | C12 | C13 | O3 | 0.4° | 0.1° |
| C11 | C12 | C13 | C14 | 179.7° | 180.0° |
| C11 | C12 | O2 | C15 | 179.5° | 179.9° |
| H11 | C11 | C12 | C13 | 3.2° | 6.5° |
| H11 | C11 | C12 | O2 | 177.2° | 173.8° |
| C12 | C13 | O3 | C14 | 179.9° | 179.9° |
| C12 | C13 | C14 | C16 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | O2 | C15 | 0.1° | 0.4° |
| C12 | C13 | O3 | HO3 | 92.3° | 0.0° |
| O2 | C12 | C13 | O3 | 179.9° | 179.8° |
| O2 | C12 | C13 | C14 | 0.0° | 0.3° |
| C12 | O2 | C15 | C14 | 0.3° | 0.4° |
| C12 | O2 | C15 | O1 | 179.9° | 179.8° |
| O3 | C13 | C14 | C16 | 0.3° | 0.0° |
| O3 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | C14 | C16 | C15 | 179.6° | 179.9° |
| C13 | C14 | C15 | O2 | 0.3° | 0.2° |
| C13 | C14 | C15 | O1 | 179.9° | 180.0° |
| C13 | C14 | C16 | C17 | 38.4° | 115.0° |
| C13 | C14 | C16 | C21 | 142.2° | 65.3° |
| C14 | C13 | O3 | HO3 | 87.9° | 180.0° |
| C16 | C14 | C15 | O2 | 180.0° | 179.7° |
| C16 | C14 | C15 | O1 | 0.2° | 0.0° |
| C14 | C16 | C17 | C21 | 179.4° | 179.7° |
| C14 | C16 | C17 | C18 | 179.7° | 179.9° |
| C14 | C16 | C17 | H17 | 0.3° | 0.1° |
| C14 | C16 | C21 | C20 | 179.7° | 179.7° |
| C14 | C16 | C21 | H21 | 0.3° | 0.1° |
| C14 | C15 | O2 | O1 | 179.8° | 179.8° |
| C15 | C14 | C16 | C17 | 141.2° | 65.0° |
| C15 | C14 | C16 | C21 | 38.2° | 114.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C17 | C16 | C21 | C20 | 0.2° | 0.6° |
| C17 | C16 | C21 | H21 | 179.8° | 179.8° |
| C21 | C16 | C17 | C18 | 0.3° | 0.3° |
| C21 | C16 | C17 | H17 | 179.7° | 179.8° |
| C16 | C21 | C20 | C19 | 0.1° | 0.6° |
| C16 | C21 | C20 | H21 | 180.0° | 179.6° |
| C16 | C21 | C20 | H20 | 179.9° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | CL1 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| H17 | C17 | C18 | C19 | 179.8° | 179.9° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
| C18 | C19 | CL1 | C20 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H18 | C18 | C19 | CL1 | 0.0° | 0.0° |
| H18 | C18 | C19 | C20 | 179.9° | 179.9° |
| CL1 | C19 | C20 | C21 | 179.9° | 179.7° |
| CL1 | C19 | C20 | H20 | 0.1° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | H21 | 179.9° | 179.7° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
