A1AYP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.36Å | |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| C10 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| C4 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 118.6° | 120.0° |
| F1 | C1 | C12 | 118.5° | 120.0° |
| C1 | C2 | C3 | 118.2° | 120.0° |
| C2 | C1 | C12 | 122.8° | 119.9° |
| C1 | C2 | H1 | 120.9° | 120.0° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C3 | C2 | H1 | 120.9° | 120.0° |
| C2 | C3 | H2 | 119.4° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.0° |
| C3 | C4 | C11 | 118.2° | 120.1° |
| C4 | C3 | H2 | 119.4° | 120.0° |
| C4 | C5 | N1 | 113.7° | 109.5° |
| C5 | C4 | C11 | 120.8° | 120.0° |
| C4 | C5 | H4 | 108.4° | 109.5° |
| C4 | C5 | H3 | 108.4° | 109.5° |
| C5 | N1 | C6 | 121.7° | 120.0° |
| N1 | C5 | H4 | 108.4° | 109.5° |
| N1 | C5 | H3 | 108.4° | 109.4° |
| C5 | N1 | H5 | 119.2° | 120.0° |
| N1 | C6 | O1 | 121.9° | 120.0° |
| N1 | C6 | C7 | 117.2° | 120.0° |
| C6 | N1 | H5 | 119.2° | 120.0° |
| O1 | C6 | C7 | 120.9° | 120.0° |
| C6 | C7 | C8 | 133.1° | 126.2° |
| C6 | C7 | N2 | 119.9° | 126.2° |
| C7 | C8 | C9 | 108.0° | 107.1° |
| C8 | C7 | N2 | 107.0° | 107.5° |
| C7 | C8 | H6 | 126.0° | 126.5° |
| C8 | C9 | C10 | 107.6° | 107.9° |
| C9 | C8 | H6 | 126.0° | 126.5° |
| C8 | C9 | H7 | 126.2° | 126.0° |
| C9 | C10 | N2 | 108.1° | 108.8° |
| C9 | C10 | H8 | 125.9° | 125.6° |
| C10 | C9 | H7 | 126.2° | 126.1° |
| C10 | N2 | C7 | 109.2° | 108.7° |
| N2 | C10 | H8 | 126.0° | 125.6° |
| C10 | N2 | H9 | 125.4° | 125.7° |
| C4 | C11 | C12 | 121.2° | 120.1° |
| C4 | C11 | H10 | 119.4° | 120.0° |
| C11 | C12 | C1 | 118.3° | 120.0° |
| C11 | C12 | H11 | 120.9° | 120.1° |
| C12 | C11 | H10 | 119.4° | 120.0° |
| C1 | C12 | H11 | 120.9° | 119.9° |
| C7 | N2 | H9 | 125.4° | 125.6° |
| H4 | C5 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C12 | 180.0° | 180.0° |
| F1 | C1 | C2 | C3 | 179.9° | 180.0° |
| F1 | C1 | C12 | C11 | 179.8° | 179.8° |
| F1 | C1 | C12 | H11 | 0.2° | 0.0° |
| F1 | C1 | C2 | H1 | 0.1° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.3° |
| C2 | C1 | C12 | C11 | 0.2° | 0.2° |
| C2 | C1 | C12 | H11 | 179.8° | 180.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C11 | 0.1° | 0.3° |
| C3 | C2 | C1 | C12 | 0.1° | 0.0° |
| C3 | C4 | C5 | C11 | 179.9° | 179.8° |
| C3 | C4 | C5 | N1 | 171.3° | 90.0° |
| C3 | C4 | C11 | C12 | 0.0° | 0.0° |
| C3 | C4 | C11 | H10 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.9° | 179.8° |
| C3 | C4 | C5 | H4 | 50.6° | 150.0° |
| C3 | C4 | C5 | H3 | 68.1° | 30.0° |
| C4 | C5 | N1 | H4 | 120.7° | 120.0° |
| C4 | C5 | N1 | H3 | 120.6° | 120.0° |
| C4 | C5 | N1 | C6 | 89.1° | 180.0° |
| C5 | C4 | C11 | C12 | 179.8° | 179.8° |
| C5 | C4 | C11 | H10 | 0.2° | 0.3° |
| C5 | C4 | C3 | H2 | 0.0° | 0.2° |
| C4 | C5 | H4 | H3 | 118.0° | 120.0° |
| C4 | C5 | N1 | H5 | 90.9° | 0.0° |
| C5 | N1 | C6 | H5 | 180.0° | 180.0° |
| C5 | N1 | C6 | O1 | 4.1° | 0.0° |
| C5 | N1 | C6 | C7 | 172.6° | 180.0° |
| N1 | C5 | C4 | C11 | 8.6° | 90.3° |
| N1 | C5 | H4 | H3 | 118.1° | 120.0° |
| N1 | C6 | O1 | C7 | 176.6° | 180.0° |
| N1 | C6 | C7 | C8 | 4.7° | 180.0° |
| N1 | C6 | C7 | N2 | 176.6° | 0.5° |
| C6 | N1 | C5 | H4 | 31.6° | 60.0° |
| C6 | N1 | C5 | H3 | 150.3° | 60.0° |
| O1 | C6 | C7 | C8 | 172.0° | 0.0° |
| O1 | C6 | C7 | N2 | 6.6° | 179.5° |
| O1 | C6 | N1 | H5 | 175.9° | 179.9° |
| C6 | C7 | C8 | N2 | 178.8° | 179.6° |
| C6 | C7 | C8 | C9 | 179.1° | 180.0° |
| C6 | C7 | N2 | C10 | 179.4° | 180.0° |
| C6 | C7 | C8 | H6 | 1.0° | 0.0° |
| C7 | C6 | N1 | H5 | 7.4° | 0.0° |
| C6 | C7 | N2 | H9 | 0.6° | 0.1° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C8 | C7 | N2 | C10 | 0.4° | 0.5° |
| C7 | C8 | C9 | H7 | 179.9° | 179.7° |
| C8 | C7 | N2 | H9 | 179.6° | 179.6° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | N2 | 0.2° | 0.0° |
| C9 | C8 | C7 | N2 | 0.3° | 0.4° |
| C8 | C9 | C10 | H8 | 179.8° | 179.8° |
| C9 | C10 | N2 | H8 | 180.0° | 179.7° |
| C9 | C10 | N2 | C7 | 0.4° | 0.3° |
| C10 | C9 | C8 | H6 | 180.0° | 179.7° |
| C9 | C10 | N2 | H9 | 179.6° | 179.8° |
| C10 | N2 | C7 | H9 | 180.0° | 179.9° |
| N2 | C10 | C9 | H7 | 179.8° | 180.0° |
| C4 | C11 | C12 | H10 | 180.0° | 180.0° |
| C4 | C11 | C12 | C1 | 0.2° | 0.3° |
| C4 | C11 | C12 | H11 | 179.8° | 180.0° |
| C11 | C4 | C3 | H2 | 179.9° | 180.0° |
| C11 | C4 | C5 | H4 | 129.2° | 29.7° |
| C11 | C4 | C5 | H3 | 112.1° | 149.8° |
| C11 | C12 | C1 | H11 | 180.0° | 179.7° |
| C1 | C12 | C11 | H10 | 179.8° | 179.7° |
| C12 | C1 | C2 | H1 | 179.9° | 180.0° |
| C7 | N2 | C10 | H8 | 179.7° | 179.9° |
| N2 | C7 | C8 | H6 | 179.7° | 179.5° |
| H8 | C10 | C9 | H7 | 0.2° | 0.3° |
| H8 | C10 | N2 | H9 | 0.3° | 0.1° |
| H11 | C12 | C11 | H10 | 0.2° | 0.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H4 | C5 | N1 | H5 | 148.5° | 119.9° |
| H3 | C5 | N1 | H5 | 29.7° | 120.0° |
| H6 | C8 | C9 | H7 | 0.0° | 0.3° |
