A1AYE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.41Å | |
| C4 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| O1 | C5 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.37Å | |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.75Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.2° | 120.0° |
| C1 | C2 | C12 | 121.3° | 120.0° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.4° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C3 | C2 | C12 | 117.5° | 120.0° |
| C2 | C3 | C4 | 120.8° | 119.9° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C2 | C12 | C11 | 122.1° | 120.1° |
| C2 | C12 | CL1 | 119.8° | 119.9° |
| C3 | C4 | O1 | 123.4° | 120.0° |
| C3 | C4 | C10 | 120.6° | 119.9° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| O1 | C4 | C10 | 116.0° | 120.1° |
| C4 | O1 | C5 | 128.3° | 118.0° |
| C4 | C10 | C11 | 119.8° | 120.0° |
| C4 | C10 | H10 | 120.1° | 120.0° |
| O1 | C5 | C6 | 115.9° | 119.6° |
| O1 | C5 | N2 | 119.3° | 119.6° |
| C6 | C5 | N2 | 124.7° | 120.8° |
| C5 | C6 | C7 | 118.1° | 119.2° |
| C5 | C6 | H6 | 121.0° | 120.4° |
| C5 | N2 | C9 | 117.2° | 121.7° |
| C6 | C7 | C8 | 120.0° | 118.4° |
| C7 | C6 | H6 | 121.0° | 120.4° |
| C6 | C7 | H7 | 120.0° | 120.8° |
| C7 | C8 | N1 | 122.3° | 120.4° |
| C7 | C8 | C9 | 117.3° | 119.1° |
| C8 | C7 | H7 | 120.0° | 120.7° |
| N1 | C8 | C9 | 120.4° | 120.5° |
| C8 | N1 | HN12 | 109.5° | 120.0° |
| C8 | N1 | HN11 | 109.5° | 120.0° |
| C8 | C9 | N2 | 122.7° | 120.8° |
| C8 | C9 | H9 | 118.6° | 119.6° |
| N2 | C9 | H9 | 118.7° | 119.6° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | H11 | 120.4° | 120.0° |
| C11 | C12 | CL1 | 118.1° | 119.9° |
| C12 | C11 | H11 | 120.4° | 120.0° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| HN12 | N1 | HN11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C12 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.9° | 179.7° |
| C1 | C2 | C12 | C11 | 179.8° | 180.0° |
| C1 | C2 | C12 | CL1 | 0.1° | 0.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.1° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | O1 | 179.9° | 180.0° |
| C2 | C3 | C4 | C10 | 0.1° | 0.6° |
| C3 | C2 | C12 | C11 | 0.1° | 0.1° |
| C3 | C2 | C12 | CL1 | 179.9° | 180.0° |
| C3 | C2 | C1 | H12 | 90.0° | 90.0° |
| C3 | C2 | C1 | H13 | 150.0° | 150.0° |
| C3 | C2 | C1 | H14 | 30.0° | 30.0° |
| C12 | C2 | C3 | C4 | 0.1° | 0.2° |
| C2 | C12 | C11 | C10 | 0.1° | 0.0° |
| C2 | C12 | C11 | CL1 | 180.0° | 180.0° |
| C2 | C12 | C11 | H11 | 180.0° | 179.9° |
| C12 | C2 | C1 | H12 | 90.0° | 90.1° |
| C12 | C2 | C1 | H13 | 30.0° | 30.0° |
| C12 | C2 | C1 | H14 | 150.0° | 149.9° |
| C12 | C2 | C3 | H3 | 179.9° | 179.9° |
| C3 | C4 | O1 | C10 | 179.8° | 179.5° |
| C3 | C4 | O1 | C5 | 25.5° | 70.0° |
| C3 | C4 | C10 | C11 | 0.1° | 0.6° |
| C3 | C4 | C10 | H10 | 179.8° | 179.7° |
| C4 | O1 | C5 | C6 | 119.0° | 174.2° |
| C4 | O1 | C5 | N2 | 63.5° | 5.5° |
| O1 | C4 | C10 | C11 | 180.0° | 179.9° |
| O1 | C4 | C10 | H10 | 0.0° | 0.3° |
| O1 | C4 | C3 | H3 | 0.1° | 0.3° |
| C10 | C4 | O1 | C5 | 154.7° | 110.5° |
| C4 | C10 | C11 | H10 | 180.0° | 179.6° |
| C4 | C10 | C11 | C12 | 0.1° | 0.4° |
| C4 | C10 | C11 | H11 | 179.9° | 179.8° |
| C10 | C4 | C3 | H3 | 179.9° | 179.7° |
| O1 | C5 | C6 | N2 | 177.3° | 179.7° |
| O1 | C5 | C6 | C7 | 179.1° | 179.7° |
| O1 | C5 | N2 | C9 | 179.0° | 179.7° |
| O1 | C5 | C6 | H6 | 0.9° | 0.3° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.9° | 0.0° |
| C6 | C5 | N2 | C9 | 1.7° | 0.0° |
| C5 | C6 | C7 | H7 | 179.1° | 180.0° |
| N2 | C5 | C6 | C7 | 1.8° | 0.0° |
| C5 | N2 | C9 | C8 | 0.9° | 0.1° |
| N2 | C5 | C6 | H6 | 178.2° | 180.0° |
| C5 | N2 | C9 | H9 | 179.1° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | N1 | 179.3° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C8 | N1 | C9 | 179.5° | 180.0° |
| C7 | C8 | C9 | N2 | 0.2° | 0.0° |
| C8 | C7 | C6 | H6 | 179.1° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C7 | C8 | N1 | HN12 | 180.0° | 0.0° |
| C7 | C8 | N1 | HN11 | 60.0° | 180.0° |
| N1 | C8 | C9 | N2 | 179.3° | 180.0° |
| N1 | C8 | C7 | H7 | 0.7° | 0.0° |
| N1 | C8 | C9 | H9 | 0.7° | 0.0° |
| C8 | N1 | HN12 | HN11 | 120.0° | 179.9° |
| C8 | C9 | N2 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C9 | C8 | N1 | HN12 | 0.5° | 180.0° |
| C9 | C8 | N1 | HN11 | 119.5° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | CL1 | 180.0° | 180.0° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| CL1 | C12 | C11 | H11 | 0.0° | 0.1° |
| H10 | C10 | C11 | H11 | 0.1° | 0.2° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 0.9° | 0.0° |
