CC2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C11 | sing | 1.51Å | 1.51Å | |
| O1 | C10 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| O2 | C3 | sing | 1.35Å | 1.37Å | |
| O2 | C8 | sing | 1.34Å | 1.37Å | |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C10 | sing | 1.47Å | 1.40Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C12 | sing | 1.51Å | 1.50Å | |
| O7 | C8 | doub | 1.22Å | 1.26Å | |
| C8 | C9 | sing | 1.40Å | 1.38Å | |
| C9 | C10 | doub | 1.37Å | 1.39Å | |
| C9 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.36Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.42Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.36Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.36Å | 1.39Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.1° | 120.7° |
| C2 | C1 | C11 | 119.6° | 119.7° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C6 | C1 | C11 | 120.3° | 119.6° |
| C1 | C6 | C5 | 119.4° | 120.3° |
| C1 | C6 | C12 | 121.0° | 119.9° |
| C1 | C11 | H11 | 109.5° | 109.5° |
| C1 | C11 | H11A | 109.4° | 109.5° |
| C1 | C11 | H11B | 109.4° | 109.5° |
| O1 | C10 | C4 | 118.7° | 121.0° |
| O1 | C10 | C9 | 120.3° | 121.0° |
| C10 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C3 | O2 | 121.3° | 120.7° |
| C2 | C3 | C4 | 119.5° | 119.4° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C3 | O2 | C8 | 122.6° | 121.7° |
| O2 | C3 | C4 | 119.2° | 119.9° |
| O2 | C8 | O7 | 120.8° | 119.1° |
| O2 | C8 | C9 | 118.7° | 121.9° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | C10 | 118.8° | 118.9° |
| C5 | C4 | C10 | 121.2° | 121.1° |
| C4 | C5 | C6 | 120.6° | 119.6° |
| C4 | C5 | H5 | 119.7° | 120.2° |
| C4 | C10 | C9 | 121.0° | 118.0° |
| C5 | C6 | C12 | 119.5° | 119.8° |
| C6 | C5 | H5 | 119.7° | 120.2° |
| C6 | C12 | H12 | 109.5° | 109.5° |
| C6 | C12 | H12A | 109.5° | 109.5° |
| C6 | C12 | H12B | 109.5° | 109.4° |
| O7 | C8 | C9 | 120.5° | 119.1° |
| C8 | C9 | C10 | 119.7° | 119.7° |
| C8 | C9 | C13 | 119.2° | 120.2° |
| C10 | C9 | C13 | 121.2° | 120.1° |
| C9 | C13 | C14 | 108.9° | 109.5° |
| C9 | C13 | H13 | 109.6° | 109.5° |
| C9 | C13 | H13A | 109.7° | 109.5° |
| C13 | C14 | C15 | 119.6° | 120.2° |
| C13 | C14 | C19 | 120.7° | 120.2° |
| C14 | C13 | H13 | 109.7° | 109.4° |
| C14 | C13 | H13A | 109.6° | 109.5° |
| C15 | C14 | C19 | 119.7° | 119.7° |
| C14 | C15 | C16 | 119.9° | 119.4° |
| C14 | C15 | C20 | 120.3° | 121.3° |
| C14 | C19 | C18 | 120.2° | 121.0° |
| C14 | C19 | H19 | 119.9° | 119.5° |
| C16 | C15 | C20 | 119.8° | 119.3° |
| C15 | C16 | C17 | 120.4° | 119.4° |
| C15 | C16 | C23 | 119.3° | 119.3° |
| C15 | C20 | C21 | 120.5° | 119.7° |
| C15 | C20 | H20 | 119.8° | 120.2° |
| C17 | C16 | C23 | 120.4° | 121.3° |
| C16 | C17 | C18 | 120.1° | 119.7° |
| C16 | C17 | H17 | 120.0° | 120.2° |
| C16 | C23 | C22 | 120.8° | 119.7° |
| C16 | C23 | H23 | 119.6° | 120.2° |
| C17 | C18 | C19 | 119.8° | 121.0° |
| C18 | C17 | H17 | 119.9° | 120.2° |
| C17 | C18 | H18 | 120.1° | 119.5° |
| C19 | C18 | H18 | 120.1° | 119.5° |
| C18 | C19 | H19 | 119.9° | 119.5° |
| C20 | C21 | C22 | 119.5° | 121.0° |
| C21 | C20 | H20 | 119.7° | 120.2° |
| C20 | C21 | H21 | 120.3° | 119.5° |
| C21 | C22 | C23 | 120.0° | 121.0° |
| C22 | C21 | H21 | 120.3° | 119.5° |
| C21 | C22 | H22 | 120.0° | 119.5° |
| C23 | C22 | H22 | 120.0° | 119.5° |
| C22 | C23 | H23 | 119.6° | 120.2° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H11 | C11 | H11B | 109.4° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C11 | 179.7° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | O2 | 179.5° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | C12 | 179.2° | 180.0° |
| C2 | C1 | C11 | H11 | 89.8° | 90.1° |
| C2 | C1 | C11 | H11A | 150.2° | 150.0° |
| C2 | C1 | C11 | H11B | 30.1° | 30.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | C12 | 179.7° | 180.0° |
| C6 | C1 | C2 | H2 | 179.6° | 179.9° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C6 | C1 | C11 | H11 | 89.8° | 90.3° |
| C6 | C1 | C11 | H11A | 30.2° | 29.7° |
| C6 | C1 | C11 | H11B | 150.2° | 149.7° |
| C1 | C6 | C12 | H12 | 89.9° | 90.0° |
| C1 | C6 | C12 | H12A | 150.1° | 150.0° |
| C1 | C6 | C12 | H12B | 30.1° | 30.0° |
| C11 | C1 | C2 | C3 | 179.9° | 179.7° |
| C11 | C1 | C6 | C5 | 179.8° | 179.7° |
| C11 | C1 | C6 | C12 | 0.4° | 0.3° |
| C11 | C1 | C2 | H2 | 0.0° | 0.4° |
| C1 | C11 | H11 | H11A | 120.0° | 120.0° |
| C1 | C11 | H11 | H11B | 120.0° | 120.1° |
| C1 | C11 | H11A | H11B | 120.0° | 120.1° |
| O1 | C10 | C4 | C3 | 179.7° | 180.0° |
| O1 | C10 | C4 | C5 | 0.4° | 0.1° |
| O1 | C10 | C4 | C9 | 179.9° | 179.9° |
| O1 | C10 | C9 | C8 | 179.3° | 180.0° |
| O1 | C10 | C9 | C13 | 0.4° | 0.1° |
| C2 | C3 | O2 | C4 | 179.7° | 180.0° |
| C2 | C3 | O2 | C8 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C10 | 180.0° | 180.0° |
| O2 | C3 | C4 | C5 | 179.5° | 180.0° |
| O2 | C3 | C4 | C10 | 0.3° | 0.0° |
| C3 | O2 | C8 | O7 | 179.9° | 179.9° |
| C3 | O2 | C8 | C9 | 1.3° | 0.1° |
| O2 | C3 | C2 | H2 | 0.5° | 0.0° |
| C8 | O2 | C3 | C4 | 0.9° | 0.0° |
| O2 | C8 | O7 | C9 | 178.8° | 179.9° |
| O2 | C8 | C9 | C10 | 1.1° | 0.1° |
| O2 | C8 | C9 | C13 | 180.0° | 180.0° |
| C3 | C4 | C5 | C10 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C10 | C9 | 0.3° | 0.1° |
| C4 | C3 | C2 | H2 | 179.8° | 179.9° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C12 | 179.3° | 180.0° |
| C5 | C4 | C10 | C9 | 179.6° | 180.0° |
| C10 | C4 | C5 | C6 | 179.8° | 179.9° |
| C4 | C10 | C9 | C8 | 0.7° | 0.1° |
| C4 | C10 | C9 | C13 | 179.5° | 180.0° |
| C4 | C10 | O1 | HO1 | 180.0° | 0.1° |
| C10 | C4 | C5 | H5 | 0.2° | 0.0° |
| C5 | C6 | C12 | H12 | 89.9° | 90.0° |
| C5 | C6 | C12 | H12A | 30.1° | 30.0° |
| C5 | C6 | C12 | H12B | 150.1° | 150.0° |
| C12 | C6 | C5 | H5 | 0.7° | 0.0° |
| C6 | C12 | H12 | H12A | 120.0° | 120.0° |
| C6 | C12 | H12 | H12B | 120.0° | 120.0° |
| C6 | C12 | H12A | H12B | 120.0° | 120.0° |
| O7 | C8 | C9 | C10 | 179.9° | 180.0° |
| O7 | C8 | C9 | C13 | 1.2° | 0.1° |
| C8 | C9 | C10 | C13 | 178.9° | 179.9° |
| C8 | C9 | C13 | C14 | 75.4° | 85.5° |
| C8 | C9 | C13 | H13 | 44.6° | 34.5° |
| C8 | C9 | C13 | H13A | 164.6° | 154.5° |
| C10 | C9 | C13 | C14 | 103.4° | 94.4° |
| C9 | C10 | O1 | HO1 | 0.0° | 180.0° |
| C10 | C9 | C13 | H13 | 136.6° | 145.6° |
| C10 | C9 | C13 | H13A | 16.6° | 25.7° |
| C9 | C13 | C14 | H13 | 120.0° | 120.0° |
| C9 | C13 | C14 | H13A | 120.0° | 120.0° |
| C9 | C13 | C14 | C15 | 170.6° | 174.5° |
| C9 | C13 | C14 | C19 | 9.7° | 5.7° |
| C9 | C13 | H13 | H13A | 120.2° | 120.0° |
| C13 | C14 | C15 | C19 | 179.7° | 179.7° |
| C13 | C14 | C15 | C16 | 179.7° | 180.0° |
| C13 | C14 | C15 | C20 | 0.1° | 0.0° |
| C13 | C14 | C19 | C18 | 179.9° | 179.8° |
| C14 | C13 | H13 | H13A | 120.2° | 120.0° |
| C13 | C14 | C19 | H19 | 0.2° | 0.0° |
| C14 | C15 | C16 | C20 | 179.6° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | C23 | 179.4° | 180.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.5° |
| C14 | C15 | C20 | C21 | 179.5° | 180.0° |
| C15 | C14 | C13 | H13 | 50.6° | 54.6° |
| C15 | C14 | C13 | H13A | 69.4° | 65.4° |
| C15 | C14 | C19 | H19 | 179.9° | 179.7° |
| C14 | C15 | C20 | H20 | 0.5° | 0.1° |
| C19 | C14 | C15 | C16 | 0.0° | 0.2° |
| C19 | C14 | C15 | C20 | 179.6° | 179.8° |
| C14 | C19 | C18 | C17 | 0.5° | 0.4° |
| C14 | C19 | C18 | H19 | 180.0° | 179.8° |
| C19 | C14 | C13 | H13 | 129.7° | 125.7° |
| C19 | C14 | C13 | H13A | 110.3° | 114.3° |
| C14 | C19 | C18 | H18 | 179.5° | 179.8° |
| C15 | C16 | C17 | C23 | 179.2° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C16 | C15 | C20 | C21 | 0.1° | 0.0° |
| C15 | C16 | C23 | C22 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| C16 | C15 | C20 | H20 | 179.9° | 180.0° |
| C15 | C16 | C23 | H23 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 179.4° | 180.0° |
| C20 | C15 | C16 | C23 | 0.1° | 0.0° |
| C15 | C20 | C21 | H20 | 180.0° | 179.9° |
| C15 | C20 | C21 | C22 | 0.0° | 0.1° |
| C15 | C20 | C21 | H21 | 180.0° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.1° |
| C17 | C16 | C23 | C22 | 179.4° | 180.0° |
| C16 | C17 | C18 | H18 | 179.4° | 179.9° |
| C17 | C16 | C23 | H23 | 0.7° | 0.1° |
| C23 | C16 | C17 | C18 | 179.8° | 180.0° |
| C16 | C23 | C22 | C21 | 0.0° | 0.0° |
| C16 | C23 | C22 | H23 | 180.0° | 179.9° |
| C23 | C16 | C17 | H17 | 0.3° | 0.0° |
| C16 | C23 | C22 | H22 | 180.0° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | H19 | 179.5° | 179.8° |
| C19 | C18 | C17 | H17 | 179.4° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C23 | C22 | C21 | H21 | 180.0° | 180.0° |
| H11 | C11 | H11A | H11B | 120.0° | 119.9° |
| H12 | C12 | H12A | H12B | 120.0° | 120.1° |
| H17 | C17 | C18 | H18 | 0.6° | 0.0° |
| H18 | C18 | C19 | H19 | 0.4° | 0.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.1° |
