A1AYI
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 |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.40Å | |
| O2 | C8 | sing | 1.36Å | 1.39Å | |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 112.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C1 | H13 | 108.7° | 109.4° |
| O1 | C1 | H12 | 108.8° | 109.5° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C1 | C2 | C7 | 121.7° | 120.0° |
| C2 | C1 | H13 | 108.7° | 109.5° |
| C2 | C1 | H12 | 108.7° | 109.5° |
| C3 | C2 | C7 | 117.9° | 119.9° |
| C2 | C3 | C4 | 121.1° | 120.1° |
| C2 | C3 | H3 | 119.5° | 120.0° |
| C2 | C7 | C6 | 120.9° | 119.9° |
| C2 | C7 | O2 | 119.5° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C4 | C3 | H3 | 119.5° | 119.9° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.6° | 120.1° |
| C5 | C4 | H4 | 120.1° | 119.9° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | C7 | 119.8° | 119.9° |
| C6 | C5 | H5 | 119.7° | 119.9° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C6 | C7 | O2 | 119.7° | 120.1° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| C7 | O2 | C8 | 119.7° | 118.0° |
| O2 | C8 | C9 | 119.8° | 120.1° |
| O2 | C8 | C13 | 118.8° | 120.0° |
| C9 | C8 | C13 | 121.4° | 119.9° |
| C8 | C9 | C10 | 118.8° | 119.9° |
| C8 | C9 | H9 | 120.6° | 120.0° |
| C8 | C13 | C12 | 118.8° | 119.9° |
| C8 | C13 | H131 | 120.6° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.1° |
| C9 | C10 | H10 | 119.7° | 119.9° |
| C10 | C9 | H9 | 120.6° | 120.1° |
| C10 | C11 | C12 | 119.7° | 120.2° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | C13 | 120.6° | 120.0° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | H121 | 119.7° | 120.0° |
| C13 | C12 | H121 | 119.7° | 120.0° |
| C12 | C13 | H131 | 120.6° | 120.0° |
| H13 | C1 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H13 | 120.4° | 120.0° |
| O1 | C1 | C2 | H12 | 120.5° | 120.0° |
| O1 | C1 | C2 | C3 | 72.8° | 0.0° |
| O1 | C1 | C2 | C7 | 108.4° | 179.7° |
| O1 | C1 | H13 | H12 | 118.7° | 120.0° |
| C1 | C2 | C3 | C7 | 178.9° | 179.7° |
| C1 | C2 | C3 | C4 | 179.5° | 180.0° |
| C1 | C2 | C7 | C6 | 179.3° | 179.7° |
| C1 | C2 | C7 | O2 | 0.5° | 0.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C2 | C1 | H13 | H12 | 118.7° | 120.0° |
| C1 | C2 | C3 | H3 | 0.5° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C7 | C6 | 0.5° | 0.5° |
| C3 | C2 | C7 | O2 | 179.3° | 179.7° |
| C3 | C2 | C1 | H13 | 166.8° | 120.0° |
| C3 | C2 | C1 | H12 | 47.7° | 120.0° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C7 | C2 | C3 | C4 | 0.6° | 0.3° |
| C2 | C7 | C6 | C5 | 0.2° | 0.5° |
| C2 | C7 | C6 | O2 | 179.8° | 179.7° |
| C2 | C7 | O2 | C8 | 85.4° | 174.0° |
| C7 | C2 | C1 | H13 | 12.0° | 59.8° |
| C7 | C2 | C1 | H12 | 131.2° | 60.3° |
| C7 | C2 | C3 | H3 | 179.4° | 179.7° |
| C2 | C7 | C6 | H6 | 179.8° | 179.6° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.2° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | O2 | 179.6° | 179.8° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C6 | C7 | O2 | C8 | 94.8° | 6.2° |
| C7 | C6 | C5 | H5 | 179.9° | 179.8° |
| C7 | O2 | C8 | C9 | 2.2° | 67.6° |
| C7 | O2 | C8 | C13 | 177.6° | 112.9° |
| O2 | C7 | C6 | H6 | 0.4° | 0.1° |
| O2 | C8 | C9 | C13 | 179.8° | 179.5° |
| O2 | C8 | C9 | C10 | 179.8° | 180.0° |
| O2 | C8 | C13 | C12 | 179.8° | 179.7° |
| O2 | C8 | C13 | H131 | 0.1° | 0.3° |
| O2 | C8 | C9 | H9 | 0.2° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.5° |
| C9 | C8 | C13 | C12 | 0.0° | 0.3° |
| C8 | C9 | C10 | H10 | 179.9° | 179.7° |
| C9 | C8 | C13 | H131 | 180.0° | 179.8° |
| C13 | C8 | C9 | C10 | 0.0° | 0.5° |
| C8 | C13 | C12 | C11 | 0.1° | 0.0° |
| C8 | C13 | C12 | H131 | 180.0° | 180.0° |
| C8 | C13 | C12 | H121 | 179.9° | 180.0° |
| C13 | C8 | C9 | H9 | 179.9° | 179.5° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C9 | C10 | C11 | H11 | 179.8° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H121 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 179.9° | 179.5° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | H10 | 179.8° | 179.9° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| HO1 | O1 | C1 | H13 | 59.6° | 60.0° |
| HO1 | O1 | C1 | H12 | 59.6° | 60.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| H10 | C10 | C9 | H9 | 0.1° | 0.3° |
| H11 | C11 | C12 | H121 | 0.1° | 0.0° |
| H121 | C12 | C13 | H131 | 0.0° | 0.0° |
| H3 | C3 | C4 | H4 | 0.5° | 0.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
