A1AY6
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 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.41Å | |
| C6 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| O2 | C7 | sing | 1.36Å | 1.37Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.32Å | 1.31Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | 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 | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 112.9° | 109.5° |
| O1 | C1 | H13 | 108.6° | 109.5° |
| O1 | C1 | H12 | 108.6° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C1 | C2 | C12 | 120.2° | 120.0° |
| C2 | C1 | H13 | 108.6° | 109.4° |
| C2 | C1 | H12 | 108.6° | 109.5° |
| C3 | C2 | C12 | 119.2° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H3 | 119.9° | 119.9° |
| C2 | C12 | C6 | 120.0° | 119.9° |
| C2 | C12 | H121 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.0° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | H5 | 120.5° | 120.0° |
| C5 | C6 | O2 | 119.0° | 120.1° |
| C5 | C6 | C12 | 120.9° | 119.9° |
| C6 | C5 | H5 | 120.5° | 120.0° |
| O2 | C6 | C12 | 120.1° | 120.0° |
| C6 | O2 | C7 | 122.0° | 118.0° |
| C6 | C12 | H121 | 120.0° | 120.1° |
| O2 | C7 | C8 | 116.0° | 119.7° |
| O2 | C7 | N1 | 119.4° | 119.7° |
| C8 | C7 | N1 | 124.6° | 120.6° |
| C7 | C8 | C9 | 117.0° | 119.1° |
| C7 | C8 | H8 | 121.5° | 120.4° |
| C7 | N1 | C11 | 117.0° | 121.7° |
| C8 | C9 | C10 | 120.1° | 118.5° |
| C9 | C8 | H8 | 121.5° | 120.5° |
| C8 | C9 | H9 | 120.0° | 120.7° |
| C9 | C10 | C11 | 117.9° | 119.3° |
| C9 | C10 | H10 | 121.0° | 120.3° |
| C10 | C9 | H9 | 120.0° | 120.8° |
| C10 | C11 | N1 | 123.4° | 120.8° |
| C10 | C11 | H11 | 118.3° | 119.6° |
| C11 | C10 | H10 | 121.1° | 120.4° |
| N1 | C11 | H11 | 118.3° | 119.6° |
| 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 | 120.5° | 120.0° |
| O1 | C1 | C2 | H12 | 120.5° | 120.0° |
| O1 | C1 | C2 | C3 | 159.0° | 90.0° |
| O1 | C1 | C2 | C12 | 20.4° | 89.5° |
| O1 | C1 | H13 | H12 | 118.4° | 120.0° |
| C1 | C2 | C3 | C12 | 179.4° | 179.4° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C12 | C6 | 179.6° | 179.9° |
| C2 | C1 | H13 | H12 | 118.4° | 120.0° |
| C1 | C2 | C3 | H3 | 0.1° | 0.3° |
| C1 | C2 | C12 | H121 | 0.4° | 0.2° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.0° | 0.3° |
| C3 | C2 | C12 | C6 | 0.9° | 0.5° |
| C3 | C2 | C1 | H13 | 38.5° | 150.0° |
| C3 | C2 | C1 | H12 | 80.5° | 30.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C3 | C2 | C12 | H121 | 179.1° | 179.7° |
| C12 | C2 | C3 | C4 | 0.7° | 0.6° |
| C2 | C12 | C6 | C5 | 0.5° | 0.2° |
| C2 | C12 | C6 | O2 | 179.6° | 179.8° |
| C2 | C12 | C6 | H121 | 180.0° | 179.8° |
| C12 | C2 | C1 | H13 | 140.9° | 30.6° |
| C12 | C2 | C1 | H12 | 100.1° | 150.6° |
| C12 | C2 | C3 | H3 | 179.3° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | H5 | 179.5° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O2 | 179.7° | 180.0° |
| C4 | C5 | C6 | C12 | 0.2° | 0.1° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C6 | O2 | C12 | 179.9° | 180.0° |
| C5 | C6 | O2 | C7 | 0.1° | 76.8° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C5 | C6 | C12 | H121 | 179.5° | 180.0° |
| C6 | O2 | C7 | C8 | 111.0° | 175.3° |
| C6 | O2 | C7 | N1 | 70.3° | 4.3° |
| O2 | C6 | C5 | H5 | 0.3° | 0.1° |
| O2 | C6 | C12 | H121 | 0.4° | 0.0° |
| C12 | C6 | O2 | C7 | 179.9° | 103.1° |
| C12 | C6 | C5 | H5 | 179.8° | 180.0° |
| O2 | C7 | C8 | N1 | 178.7° | 179.5° |
| O2 | C7 | C8 | C9 | 179.4° | 180.0° |
| O2 | C7 | N1 | C11 | 179.4° | 180.0° |
| O2 | C7 | C8 | H8 | 0.5° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.2° |
| C8 | C7 | N1 | C11 | 0.8° | 0.5° |
| C7 | C8 | C9 | H9 | 179.7° | 179.7° |
| N1 | C7 | C8 | C9 | 0.8° | 0.5° |
| C7 | N1 | C11 | C10 | 0.4° | 0.2° |
| C7 | N1 | C11 | H11 | 179.5° | 180.0° |
| N1 | C7 | C8 | H8 | 179.2° | 179.5° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N1 | 0.0° | 0.0° |
| C9 | C10 | C11 | H11 | 179.9° | 179.7° |
| C10 | C9 | C8 | H8 | 179.7° | 179.7° |
| C10 | C11 | N1 | H11 | 180.0° | 179.8° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| N1 | C11 | C10 | H10 | 180.0° | 179.9° |
| H13 | C1 | O1 | HO1 | 59.5° | 60.0° |
| H12 | C1 | O1 | HO1 | 59.5° | 60.1° |
| H11 | C11 | C10 | H10 | 0.1° | 0.3° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H4 | C4 | C5 | H5 | 0.5° | 0.1° |
| H10 | C10 | C9 | H9 | 0.0° | 0.0° |
| H8 | C8 | C9 | H9 | 0.4° | 0.3° |
