A1CUY
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 | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | 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 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C9 | sing | 1.36Å | 1.37Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.1° | 109.5° |
| O1 | C1 | H2 | 107.2° | 109.4° |
| O1 | C1 | H3 | 107.3° | 109.5° |
| C1 | O1 | H1 | 109.5° | 114.1° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C1 | C2 | C7 | 120.4° | 120.0° |
| C2 | C1 | H2 | 107.3° | 109.5° |
| C2 | C1 | H3 | 107.3° | 109.5° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C3 | C2 | C7 | 118.6° | 120.0° |
| C2 | C3 | H4 | 119.6° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C4 | C3 | H4 | 119.5° | 120.0° |
| C3 | C4 | H5 | 119.8° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C5 | C4 | H5 | 119.8° | 120.0° |
| C4 | C5 | H6 | 120.2° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C6 | C5 | H6 | 120.1° | 120.0° |
| C5 | C6 | H7 | 119.6° | 119.9° |
| C6 | C7 | C2 | 119.7° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C7 | C6 | H7 | 119.6° | 120.0° |
| C2 | C7 | C8 | 120.4° | 120.0° |
| C7 | C8 | O2 | 100.7° | 109.5° |
| C7 | C8 | H8 | 111.6° | 109.4° |
| C7 | C8 | H9 | 111.6° | 109.5° |
| C8 | O2 | C9 | 119.0° | 117.0° |
| O2 | C8 | H8 | 111.6° | 109.5° |
| O2 | C8 | H9 | 111.6° | 109.5° |
| O2 | C9 | C10 | 123.2° | 120.1° |
| O2 | C9 | C14 | 116.4° | 120.0° |
| C9 | C10 | C11 | 119.2° | 119.9° |
| C10 | C9 | C14 | 120.4° | 119.9° |
| C9 | C10 | H10 | 120.4° | 120.1° |
| C10 | C11 | C12 | 120.5° | 120.1° |
| C11 | C10 | H10 | 120.4° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C12 | C11 | H11 | 119.8° | 119.9° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| C13 | C14 | C9 | 119.7° | 119.9° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C9 | C14 | H14 | 120.1° | 120.1° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H2 | 121.2° | 120.0° |
| O1 | C1 | C2 | H3 | 121.2° | 120.0° |
| O1 | C1 | C2 | C3 | 100.0° | 0.0° |
| O1 | C1 | C2 | C7 | 80.9° | 179.7° |
| O1 | C1 | H2 | H3 | 116.1° | 120.0° |
| C1 | C2 | C3 | C7 | 179.2° | 179.7° |
| C1 | C2 | C3 | C4 | 178.8° | 180.0° |
| C1 | C2 | C7 | C6 | 178.4° | 179.7° |
| C1 | C2 | C7 | C8 | 0.6° | 0.0° |
| C2 | C1 | H2 | H3 | 116.1° | 120.0° |
| C1 | C2 | C3 | H4 | 1.1° | 0.1° |
| C2 | C1 | O1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | C6 | 0.8° | 0.6° |
| C3 | C2 | C7 | C8 | 179.7° | 179.7° |
| C3 | C2 | C1 | H2 | 21.3° | 120.0° |
| C3 | C2 | C1 | H3 | 138.8° | 120.0° |
| C2 | C3 | C4 | H5 | 179.9° | 179.9° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C2 | C7 | 0.3° | 0.3° |
| C3 | C4 | C5 | H6 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.7° | 0.3° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | H7 | 179.3° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.7° |
| C5 | C6 | C7 | C2 | 1.0° | 0.6° |
| C5 | C6 | C7 | C8 | 179.9° | 179.7° |
| C6 | C5 | C4 | H5 | 179.7° | 179.9° |
| C6 | C7 | C2 | C8 | 179.0° | 179.7° |
| C6 | C7 | C8 | O2 | 93.8° | 0.3° |
| C7 | C6 | C5 | H6 | 179.3° | 179.7° |
| C6 | C7 | C8 | H8 | 147.7° | 120.3° |
| C6 | C7 | C8 | H9 | 24.8° | 119.7° |
| C2 | C7 | C8 | O2 | 85.2° | 180.0° |
| C7 | C2 | C1 | H2 | 157.9° | 60.3° |
| C7 | C2 | C1 | H3 | 40.3° | 59.7° |
| C7 | C2 | C3 | H4 | 179.7° | 179.8° |
| C2 | C7 | C6 | H7 | 179.0° | 179.7° |
| C2 | C7 | C8 | H8 | 33.3° | 60.0° |
| C2 | C7 | C8 | H9 | 156.2° | 60.0° |
| C7 | C8 | O2 | H8 | 118.5° | 120.0° |
| C7 | C8 | O2 | H9 | 118.6° | 120.0° |
| C7 | C8 | O2 | C9 | 135.9° | 180.0° |
| C8 | C7 | C6 | H7 | 0.0° | 0.0° |
| C7 | C8 | H8 | H9 | 124.1° | 120.0° |
| C8 | O2 | C9 | C10 | 37.1° | 180.0° |
| C8 | O2 | C9 | C14 | 144.6° | 0.0° |
| O2 | C8 | H8 | H9 | 124.1° | 120.0° |
| O2 | C9 | C10 | C14 | 178.3° | 180.0° |
| O2 | C9 | C10 | C11 | 178.7° | 180.0° |
| O2 | C9 | C14 | C13 | 178.6° | 179.5° |
| O2 | C9 | C10 | H10 | 1.3° | 0.2° |
| O2 | C9 | C14 | H14 | 1.4° | 0.5° |
| C9 | O2 | C8 | H8 | 17.4° | 60.0° |
| C9 | O2 | C8 | H9 | 105.5° | 60.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.6° | 0.2° |
| C10 | C9 | C14 | C13 | 0.2° | 0.5° |
| C10 | C9 | C14 | H14 | 179.8° | 179.5° |
| C9 | C10 | C11 | H11 | 179.4° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C9 | C14 | 0.5° | 0.0° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.5° |
| C12 | C11 | C10 | H10 | 179.4° | 180.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.2° |
| C12 | C13 | C14 | C9 | 0.0° | 0.7° |
| C12 | C13 | C14 | H14 | 180.0° | 179.3° |
| C13 | C12 | C11 | H11 | 179.6° | 180.0° |
| C13 | C14 | C9 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.9° | 179.5° |
| C14 | C9 | C10 | H10 | 179.6° | 179.8° |
| C9 | C14 | C13 | H13 | 180.0° | 179.9° |
| H10 | C10 | C11 | H11 | 0.6° | 0.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H13 | C13 | C12 | H12 | 0.1° | 0.3° |
| H2 | C1 | O1 | H1 | 58.8° | 60.0° |
| H3 | C1 | O1 | H1 | 58.8° | 60.0° |
| H11 | C11 | C12 | H12 | 0.4° | 0.0° |
| H4 | C3 | C4 | H5 | 0.1° | 0.0° |
| H5 | C4 | C5 | H6 | 0.3° | 0.1° |
| H6 | C5 | C6 | H7 | 0.8° | 0.0° |
