A1AYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C6 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C7 | sing | 1.35Å | 1.35Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.36Å | |
| C2 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.1° | 117.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.4° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C2 | C3 | 125.4° | 119.9° |
| O1 | C2 | C11 | 116.6° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C3 | C2 | C11 | 118.0° | 120.1° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C4 | C3 | H4 | 119.9° | 119.9° |
| C3 | C4 | H5 | 119.4° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | C10 | 119.1° | 119.9° |
| C5 | C4 | H5 | 119.4° | 120.1° |
| C5 | C6 | N1 | 120.2° | 126.0° |
| C6 | C5 | C10 | 121.3° | 120.0° |
| C5 | C6 | C8 | 129.0° | 126.0° |
| C6 | N1 | N2 | 105.0° | 108.1° |
| N1 | C6 | C8 | 110.8° | 108.0° |
| N1 | N2 | C7 | 111.0° | 108.2° |
| N1 | N2 | H6 | 124.5° | 125.9° |
| N2 | C7 | C8 | 107.8° | 108.0° |
| C7 | N2 | H6 | 124.5° | 125.9° |
| N2 | C7 | H7 | 126.1° | 126.0° |
| C7 | C8 | C9 | 125.3° | 126.1° |
| C7 | C8 | C6 | 105.4° | 107.8° |
| C8 | C7 | H7 | 126.1° | 126.0° |
| C9 | C8 | C6 | 129.3° | 126.1° |
| C8 | C9 | H8 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C5 | C10 | C11 | 119.2° | 119.9° |
| C5 | C10 | H11 | 120.4° | 120.1° |
| C10 | C11 | F1 | 119.2° | 120.0° |
| C10 | C11 | C2 | 122.3° | 120.0° |
| C11 | C10 | H11 | 120.4° | 120.0° |
| F1 | C11 | C2 | 118.4° | 120.0° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H8 | C9 | H10 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.4° | 109.5° |
| H10 | C9 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 128.1° | 0.0° |
| C1 | O1 | C2 | C11 | 53.0° | 179.7° |
| O1 | C1 | H3 | H2 | 120.0° | 120.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C2 | C3 | C11 | 178.9° | 179.7° |
| O1 | C2 | C3 | C4 | 179.4° | 180.0° |
| O1 | C2 | C11 | C10 | 179.9° | 179.7° |
| O1 | C2 | C11 | F1 | 0.2° | 0.0° |
| C2 | O1 | C1 | H3 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H1 | 60.0° | 60.0° |
| O1 | C2 | C3 | H4 | 0.7° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | C2 | C11 | C10 | 1.1° | 0.6° |
| C3 | C2 | C11 | F1 | 179.2° | 179.7° |
| C2 | C3 | C4 | H5 | 179.7° | 179.9° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | C5 | C10 | 0.3° | 0.1° |
| C4 | C3 | C2 | C11 | 0.4° | 0.3° |
| C4 | C5 | C6 | C10 | 179.8° | 180.0° |
| C4 | C5 | C6 | N1 | 162.2° | 35.0° |
| C4 | C5 | C10 | C11 | 0.3° | 0.3° |
| C4 | C5 | C6 | C8 | 18.0° | 145.0° |
| C5 | C4 | C3 | H4 | 179.8° | 180.0° |
| C4 | C5 | C10 | H11 | 179.7° | 180.0° |
| C5 | C6 | N1 | C8 | 179.9° | 180.0° |
| C5 | C6 | N1 | N2 | 179.7° | 180.0° |
| C5 | C6 | C8 | C7 | 179.9° | 179.9° |
| C5 | C6 | C8 | C9 | 0.2° | 0.0° |
| C6 | C5 | C10 | C11 | 179.4° | 179.7° |
| C6 | C5 | C4 | H5 | 0.1° | 0.0° |
| C6 | C5 | C10 | H11 | 0.6° | 0.0° |
| C6 | N1 | N2 | C7 | 0.5° | 0.1° |
| N1 | C6 | C8 | C7 | 0.3° | 0.0° |
| N1 | C6 | C8 | C9 | 179.9° | 180.0° |
| N1 | C6 | C5 | C10 | 18.0° | 145.0° |
| C6 | N1 | N2 | H6 | 179.5° | 179.9° |
| N1 | N2 | C7 | H6 | 180.0° | 179.9° |
| N1 | N2 | C7 | C8 | 0.3° | 0.1° |
| N2 | N1 | C6 | C8 | 0.5° | 0.0° |
| N1 | N2 | C7 | H7 | 179.7° | 180.0° |
| N2 | C7 | C8 | H7 | 180.0° | 179.9° |
| N2 | C7 | C8 | C9 | 179.6° | 180.0° |
| N2 | C7 | C8 | C6 | 0.0° | 0.1° |
| C7 | C8 | C9 | C6 | 179.6° | 179.9° |
| C8 | C7 | N2 | H6 | 179.6° | 180.0° |
| C7 | C8 | C9 | H8 | 90.2° | 89.9° |
| C7 | C8 | C9 | H10 | 149.8° | 30.1° |
| C7 | C8 | C9 | H9 | 29.8° | 150.1° |
| C9 | C8 | C7 | H7 | 0.3° | 0.1° |
| C8 | C9 | H8 | H10 | 120.0° | 120.0° |
| C8 | C9 | H8 | H9 | 120.0° | 120.0° |
| C8 | C9 | H10 | H9 | 120.0° | 120.0° |
| C5 | C10 | C11 | H11 | 180.0° | 179.7° |
| C5 | C10 | C11 | F1 | 179.3° | 179.7° |
| C5 | C10 | C11 | C2 | 1.1° | 0.6° |
| C10 | C5 | C6 | C8 | 161.8° | 35.0° |
| C10 | C5 | C4 | H5 | 179.7° | 179.9° |
| C10 | C11 | F1 | C2 | 179.7° | 179.8° |
| F1 | C11 | C10 | H11 | 0.7° | 0.0° |
| C11 | C2 | C3 | H4 | 179.6° | 179.8° |
| C2 | C11 | C10 | H11 | 178.9° | 179.8° |
| C6 | C8 | C7 | H7 | 180.0° | 180.0° |
| C6 | C8 | C9 | H8 | 90.2° | 90.0° |
| C6 | C8 | C9 | H10 | 29.8° | 150.0° |
| C6 | C8 | C9 | H9 | 149.8° | 30.1° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H6 | N2 | C7 | H7 | 0.3° | 0.1° |
| H4 | C3 | C4 | H5 | 0.3° | 0.1° |
| H8 | C9 | H10 | H9 | 120.0° | 120.1° |
