A1CWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C8 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 112.7° | 109.5° |
| O1 | C1 | H2 | 108.7° | 109.5° |
| O1 | C1 | H3 | 108.6° | 109.5° |
| C1 | O1 | H1 | 109.5° | 114.1° |
| C1 | C2 | C3 | 120.9° | 120.0° |
| C1 | C2 | C14 | 120.3° | 120.0° |
| C2 | C1 | H2 | 108.6° | 109.5° |
| C2 | C1 | H3 | 108.7° | 109.5° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C3 | C2 | C14 | 118.8° | 120.0° |
| C2 | C3 | H4 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C4 | C3 | H4 | 119.8° | 120.0° |
| C3 | C4 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C5 | C4 | H5 | 119.9° | 120.0° |
| C4 | C5 | H6 | 119.8° | 120.0° |
| C5 | C6 | C7 | 121.7° | 120.0° |
| C5 | C6 | C14 | 118.8° | 120.0° |
| C6 | C5 | H6 | 119.8° | 120.0° |
| C6 | C7 | O2 | 109.5° | 109.5° |
| C7 | C6 | C14 | 119.5° | 120.0° |
| C6 | C7 | H7 | 109.5° | 109.4° |
| C6 | C7 | H8 | 109.4° | 109.5° |
| C7 | O2 | C8 | 117.3° | 117.0° |
| O2 | C7 | H7 | 109.4° | 109.5° |
| O2 | C7 | H8 | 109.5° | 109.5° |
| O2 | C8 | C9 | 119.8° | 120.1° |
| O2 | C8 | C13 | 120.0° | 120.1° |
| C8 | C9 | C10 | 119.5° | 120.0° |
| C9 | C8 | C13 | 120.1° | 119.9° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.1° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C10 | C9 | H9 | 120.3° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.6° | 120.1° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C12 | C13 | C8 | 119.4° | 119.9° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C12 | C13 | H13 | 120.3° | 120.0° |
| C8 | C13 | H13 | 120.3° | 120.0° |
| C6 | C14 | C2 | 121.4° | 120.0° |
| C6 | C14 | H14 | 119.3° | 120.0° |
| C2 | C14 | H14 | 119.3° | 120.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H2 | 120.5° | 120.0° |
| O1 | C1 | C2 | H3 | 120.5° | 120.0° |
| O1 | C1 | C2 | C3 | 18.9° | 90.0° |
| O1 | C1 | C2 | C14 | 162.0° | 90.3° |
| O1 | C1 | H2 | H3 | 118.5° | 120.0° |
| C1 | C2 | C3 | C14 | 179.1° | 179.7° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C14 | C6 | 179.8° | 179.8° |
| C2 | C1 | H2 | H3 | 118.6° | 120.0° |
| C1 | C2 | C3 | H4 | 0.2° | 0.1° |
| C1 | C2 | C14 | H14 | 0.2° | 0.1° |
| C2 | C1 | O1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C14 | C6 | 0.6° | 0.5° |
| C3 | C2 | C1 | H2 | 139.4° | 150.0° |
| C3 | C2 | C1 | H3 | 101.6° | 30.0° |
| C2 | C3 | C4 | H5 | 179.5° | 179.9° |
| C3 | C2 | C14 | H14 | 179.4° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C4 | C3 | C2 | C14 | 0.6° | 0.3° |
| C3 | C4 | C5 | H6 | 179.6° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C6 | C14 | 0.4° | 0.2° |
| C5 | C4 | C3 | H4 | 179.4° | 179.9° |
| C5 | C6 | C7 | C14 | 179.9° | 179.8° |
| C5 | C6 | C7 | O2 | 95.7° | 90.0° |
| C5 | C6 | C14 | C2 | 0.5° | 0.5° |
| C6 | C5 | C4 | H5 | 179.6° | 180.0° |
| C5 | C6 | C14 | H14 | 179.5° | 179.8° |
| C5 | C6 | C7 | H7 | 24.3° | 150.0° |
| C5 | C6 | C7 | H8 | 144.2° | 30.0° |
| C6 | C7 | O2 | H7 | 120.0° | 120.0° |
| C6 | C7 | O2 | H8 | 120.0° | 120.0° |
| C6 | C7 | O2 | C8 | 154.3° | 180.0° |
| C7 | C6 | C14 | C2 | 179.6° | 179.7° |
| C7 | C6 | C5 | H6 | 0.3° | 0.0° |
| C7 | C6 | C14 | H14 | 0.4° | 0.1° |
| C6 | C7 | H7 | H8 | 120.0° | 120.0° |
| C7 | O2 | C8 | C9 | 6.9° | 180.0° |
| C7 | O2 | C8 | C13 | 174.0° | 0.3° |
| O2 | C7 | C6 | C14 | 84.2° | 89.8° |
| O2 | C7 | H7 | H8 | 120.0° | 120.0° |
| O2 | C8 | C9 | C13 | 179.2° | 179.7° |
| O2 | C8 | C9 | C10 | 179.6° | 179.7° |
| O2 | C8 | C13 | C12 | 179.7° | 179.7° |
| O2 | C8 | C13 | H13 | 0.3° | 0.3° |
| C8 | O2 | C7 | H7 | 85.7° | 60.0° |
| C8 | O2 | C7 | H8 | 34.3° | 60.0° |
| O2 | C8 | C9 | H9 | 0.4° | 0.3° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C9 | C8 | C13 | C12 | 0.5° | 0.0° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C9 | C8 | C13 | H13 | 179.5° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C10 | C9 | C8 | C13 | 0.5° | 0.0° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 179.8° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.2° | 0.0° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C13 | C8 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C8 | C13 | C12 | H12 | 179.8° | 180.0° |
| C13 | C8 | C9 | H9 | 179.5° | 180.0° |
| C6 | C14 | C2 | H14 | 180.0° | 179.7° |
| C14 | C6 | C5 | H6 | 179.6° | 179.8° |
| C14 | C6 | C7 | H7 | 155.8° | 30.2° |
| C14 | C6 | C7 | H8 | 35.9° | 150.2° |
| C14 | C2 | C1 | H2 | 41.5° | 29.7° |
| C14 | C2 | C1 | H3 | 77.6° | 149.7° |
| C14 | C2 | C3 | H4 | 179.3° | 179.8° |
| H2 | C1 | O1 | H1 | 59.6° | 60.0° |
| H3 | C1 | O1 | H1 | 59.5° | 60.0° |
| H4 | C3 | C4 | H5 | 0.6° | 0.0° |
| H5 | C4 | C5 | H6 | 0.4° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H10 | C10 | C9 | H9 | 0.2° | 0.1° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
