HCC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.54Å | Aromatic |
| C1 | O19 | sing | 1.36Å | 1.29Å | |
| C2 | C3 | sing | 1.38Å | 1.58Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.56Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.58Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | O10 | sing | 1.36Å | 1.36Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.46Å | 1.55Å | |
| C7 | O17 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | doub | 1.35Å | 1.54Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C11 | sing | 1.47Å | 1.52Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| C11 | C12 | doub | 1.40Å | 1.52Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.55Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.55Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.54Å | Aromatic |
| C14 | O18 | sing | 1.36Å | 1.34Å | |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.4° | 120.3° |
| C2 | C1 | O19 | 117.9° | 119.9° |
| C1 | C2 | C3 | 121.0° | 120.3° |
| C1 | C2 | H2 | 112.5° | 119.9° |
| C6 | C1 | O19 | 123.7° | 119.8° |
| C1 | C6 | C5 | 122.4° | 120.0° |
| C1 | C6 | H6 | 124.1° | 120.0° |
| C1 | O19 | H19 | 117.8° | 106.8° |
| C3 | C2 | H2 | 126.5° | 119.8° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C2 | C3 | H3 | 126.3° | 120.1° |
| C4 | C3 | H3 | 113.9° | 120.0° |
| C3 | C4 | C5 | 119.3° | 119.8° |
| C3 | C4 | C7 | 122.5° | 120.1° |
| C5 | C4 | C7 | 118.2° | 120.1° |
| C4 | C5 | C6 | 119.1° | 119.8° |
| C4 | C5 | O10 | 119.3° | 120.1° |
| C4 | C7 | C8 | 115.5° | 120.0° |
| C4 | C7 | O17 | 123.0° | 120.0° |
| C6 | C5 | O10 | 121.6° | 120.1° |
| C5 | C6 | H6 | 113.5° | 120.0° |
| C5 | O10 | H10 | 119.3° | 106.8° |
| C8 | C7 | O17 | 121.5° | 120.0° |
| C7 | C8 | C9 | 113.8° | 120.0° |
| C7 | C8 | H8 | 123.4° | 120.0° |
| C9 | C8 | H8 | 122.7° | 120.0° |
| C8 | C9 | C11 | 114.8° | 119.9° |
| C8 | C9 | H9 | 123.3° | 120.0° |
| C11 | C9 | H9 | 122.0° | 120.0° |
| C9 | C11 | C12 | 119.5° | 120.1° |
| C9 | C11 | C16 | 123.1° | 120.1° |
| C12 | C11 | C16 | 117.4° | 119.7° |
| C11 | C12 | C13 | 118.2° | 119.9° |
| C11 | C12 | H12 | 119.9° | 120.1° |
| C11 | C16 | C15 | 121.0° | 119.9° |
| C11 | C16 | H16 | 125.6° | 120.1° |
| C13 | C12 | H12 | 121.8° | 120.0° |
| C12 | C13 | C14 | 121.4° | 120.1° |
| C12 | C13 | H13 | 124.9° | 119.9° |
| C14 | C13 | H13 | 113.8° | 119.9° |
| C13 | C14 | C15 | 119.7° | 120.2° |
| C13 | C14 | O18 | 120.7° | 119.9° |
| C15 | C14 | O18 | 119.7° | 119.9° |
| C14 | C15 | C16 | 122.4° | 120.1° |
| C14 | C15 | H15 | 124.8° | 119.9° |
| C14 | O18 | H18 | 120.7° | 106.9° |
| C16 | C15 | H15 | 112.8° | 120.0° |
| C15 | C16 | H16 | 113.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O19 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C2 | C1 | O19 | H19 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | O10 | 179.9° | 180.0° |
| C6 | C1 | O19 | H19 | 0.0° | 89.9° |
| O19 | C1 | C2 | C3 | 179.9° | 180.0° |
| O19 | C1 | C2 | H2 | 0.1° | 0.1° |
| O19 | C1 | C6 | C5 | 179.9° | 179.7° |
| O19 | C1 | C6 | H6 | 0.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | C7 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | C7 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | O10 | 180.0° | 180.0° |
| C3 | C4 | C7 | C8 | 10.5° | 0.1° |
| C3 | C4 | C7 | O17 | 169.5° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.8° |
| H3 | C3 | C4 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | O10 | 179.9° | 179.5° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C4 | C7 | C8 | 169.5° | 179.7° |
| C5 | C4 | C7 | O17 | 10.4° | 0.3° |
| C4 | C5 | O10 | H10 | 180.0° | 90.5° |
| C7 | C4 | C5 | C6 | 180.0° | 179.8° |
| C7 | C4 | C5 | O10 | 0.1° | 0.3° |
| C4 | C7 | C8 | O17 | 180.0° | 179.9° |
| C4 | C7 | C8 | C9 | 179.9° | 180.0° |
| C4 | C7 | C8 | H8 | 0.1° | 0.1° |
| C6 | C5 | O10 | H10 | 0.1° | 90.0° |
| O10 | C5 | C6 | H6 | 0.1° | 0.2° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C11 | 161.2° | 180.0° |
| C7 | C8 | C9 | H9 | 18.8° | 0.0° |
| O17 | C7 | C8 | C9 | 0.1° | 0.1° |
| O17 | C7 | C8 | H8 | 179.9° | 180.0° |
| C8 | C9 | C11 | H9 | 180.0° | 180.0° |
| C8 | C9 | C11 | C12 | 162.3° | 180.0° |
| C8 | C9 | C11 | C16 | 17.9° | 0.0° |
| H8 | C8 | C9 | C11 | 18.8° | 0.0° |
| H8 | C8 | C9 | H9 | 161.2° | 179.9° |
| C9 | C11 | C12 | C16 | 179.8° | 180.0° |
| C9 | C11 | C12 | C13 | 179.8° | 180.0° |
| C9 | C11 | C12 | H12 | 0.2° | 0.0° |
| C9 | C11 | C16 | C15 | 179.8° | 179.8° |
| C9 | C11 | C16 | H16 | 0.2° | 0.0° |
| H9 | C9 | C11 | C12 | 17.8° | 0.0° |
| H9 | C9 | C11 | C16 | 162.1° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.2° |
| C12 | C11 | C16 | H16 | 179.9° | 180.0° |
| C16 | C11 | C12 | C13 | 0.0° | 0.0° |
| C16 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.8° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C12 | C13 | C14 | O18 | 179.8° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C13 | C14 | C15 | O18 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.2° | 0.5° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C13 | C14 | O18 | H18 | 180.0° | 89.9° |
| H13 | C13 | C14 | C15 | 179.8° | 179.7° |
| H13 | C13 | C14 | O18 | 0.2° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.4° |
| C14 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C14 | O18 | H18 | 0.0° | 90.3° |
| O18 | C14 | C15 | C16 | 179.8° | 179.7° |
| O18 | C14 | C15 | H15 | 0.2° | 0.3° |
| H15 | C15 | C16 | H16 | 0.1° | 0.2° |
