A1AKC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.46Å | |
| N | C1 | sing | 1.36Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | N1 | sing | 1.41Å | 1.41Å | |
| N1 | C3 | sing | 1.35Å | 1.37Å | |
| O | C3 | doub | 1.22Å | 1.23Å | |
| C3 | C4 | sing | 1.48Å | 1.50Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| F | C10 | sing | 1.40Å | 1.34Å | |
| F1 | C10 | sing | 1.40Å | 1.33Å | |
| C10 | F2 | sing | 1.40Å | 1.33Å | |
| C11 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| N | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 127.6° | 126.1° |
| C | N | N2 | 119.9° | 126.0° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.4° |
| N | C1 | C2 | 106.6° | 107.6° |
| C1 | N | N2 | 112.3° | 107.9° |
| N | C1 | H3 | 126.7° | 126.2° |
| C1 | C2 | N1 | 131.4° | 126.1° |
| C1 | C2 | C11 | 105.0° | 107.8° |
| C2 | C1 | H3 | 126.7° | 126.2° |
| C2 | N1 | C3 | 120.3° | 120.0° |
| N1 | C2 | C11 | 123.6° | 126.1° |
| C2 | N1 | H4 | 119.9° | 120.0° |
| N1 | C3 | O | 122.2° | 120.0° |
| N1 | C3 | C4 | 116.1° | 120.0° |
| C3 | N1 | H4 | 119.8° | 120.0° |
| O | C3 | C4 | 121.6° | 120.0° |
| C3 | C4 | C5 | 117.0° | 120.1° |
| C3 | C4 | C9 | 122.9° | 120.2° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C5 | C4 | C9 | 119.7° | 119.7° |
| C4 | C5 | H5 | 119.9° | 120.1° |
| C5 | C6 | C7 | 120.2° | 120.1° |
| C6 | C5 | H5 | 119.9° | 120.1° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C6 | C7 | C8 | 120.3° | 120.3° |
| C7 | C6 | H6 | 119.9° | 119.9° |
| C6 | C7 | H7 | 119.8° | 119.9° |
| C7 | C8 | C9 | 120.7° | 120.1° |
| C8 | C7 | H7 | 119.8° | 119.9° |
| C7 | C8 | H8 | 119.6° | 119.9° |
| C8 | C9 | C4 | 118.8° | 119.9° |
| C8 | C9 | C10 | 117.8° | 120.1° |
| C9 | C8 | H8 | 119.6° | 119.9° |
| C4 | C9 | C10 | 123.4° | 120.1° |
| C9 | C10 | F | 112.7° | 109.5° |
| C9 | C10 | F1 | 112.9° | 109.5° |
| C9 | C10 | F2 | 112.6° | 109.5° |
| F | C10 | F1 | 105.5° | 109.5° |
| F | C10 | F2 | 105.6° | 109.4° |
| F1 | C10 | F2 | 106.9° | 109.5° |
| C2 | C11 | N2 | 111.7° | 108.4° |
| C2 | C11 | H9 | 124.2° | 125.8° |
| C11 | N2 | N | 104.4° | 108.3° |
| N2 | C11 | H9 | 124.1° | 125.8° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | N2 | 174.7° | 179.9° |
| C | N | C1 | C2 | 172.9° | 179.9° |
| C | N | N2 | C11 | 173.9° | 179.9° |
| C | N | C1 | H3 | 7.0° | 0.0° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H1 | H | 120.0° | 120.0° |
| N | C | H2 | H | 120.0° | 120.0° |
| N | C1 | C2 | H3 | 180.0° | 180.0° |
| N | C1 | C2 | N1 | 176.4° | 179.9° |
| N | C1 | C2 | C11 | 1.4° | 0.3° |
| C1 | N | N2 | C11 | 1.2° | 0.0° |
| C1 | N | C | H1 | 174.3° | 90.0° |
| C1 | N | C | H2 | 65.7° | 150.0° |
| C1 | N | C | H | 54.3° | 30.0° |
| C1 | C2 | N1 | C11 | 177.4° | 179.6° |
| C1 | C2 | N1 | C3 | 144.6° | 180.0° |
| C1 | C2 | C11 | N2 | 0.8° | 0.3° |
| C2 | C1 | N | N2 | 1.7° | 0.2° |
| C1 | C2 | N1 | H4 | 35.4° | 0.4° |
| C1 | C2 | C11 | H9 | 179.2° | 179.8° |
| C2 | N1 | C3 | H4 | 180.0° | 179.6° |
| C2 | N1 | C3 | O | 0.2° | 0.4° |
| C2 | N1 | C3 | C4 | 177.5° | 179.7° |
| N1 | C2 | C11 | N2 | 177.3° | 179.9° |
| N1 | C2 | C1 | H3 | 3.6° | 0.1° |
| N1 | C2 | C11 | H9 | 2.8° | 0.1° |
| N1 | C3 | O | C4 | 177.2° | 179.9° |
| N1 | C3 | C4 | C5 | 44.2° | 0.0° |
| N1 | C3 | C4 | C9 | 142.7° | 179.8° |
| C3 | N1 | C2 | C11 | 32.8° | 0.4° |
| O | C3 | C4 | C5 | 133.2° | 179.9° |
| O | C3 | C4 | C9 | 39.9° | 0.3° |
| O | C3 | N1 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C9 | 173.3° | 179.8° |
| C3 | C4 | C5 | C6 | 170.9° | 179.7° |
| C3 | C4 | C9 | C8 | 171.2° | 179.8° |
| C3 | C4 | C9 | C10 | 9.1° | 0.2° |
| C4 | C3 | N1 | H4 | 2.5° | 0.1° |
| C3 | C4 | C5 | H5 | 9.1° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.3° | 0.1° |
| C5 | C4 | C9 | C8 | 1.7° | 0.0° |
| C5 | C4 | C9 | C10 | 178.0° | 180.0° |
| C4 | C5 | C6 | H6 | 178.7° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C4 | C9 | 2.3° | 0.1° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.9° | 0.0° |
| C7 | C6 | C5 | H5 | 178.7° | 179.9° |
| C6 | C7 | C8 | H8 | 179.1° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 0.1° | 0.1° |
| C7 | C8 | C9 | C10 | 179.6° | 180.0° |
| C8 | C7 | C6 | H6 | 179.7° | 180.0° |
| C8 | C9 | C4 | C10 | 179.7° | 180.0° |
| C8 | C9 | C10 | F | 18.8° | 119.9° |
| C8 | C9 | C10 | F1 | 138.3° | 120.1° |
| C8 | C9 | C10 | F2 | 100.5° | 0.0° |
| C9 | C8 | C7 | H7 | 179.1° | 179.9° |
| C4 | C9 | C10 | F | 160.9° | 60.0° |
| C4 | C9 | C10 | F1 | 41.5° | 60.0° |
| C4 | C9 | C10 | F2 | 79.7° | 180.0° |
| C9 | C4 | C5 | H5 | 177.7° | 180.0° |
| C4 | C9 | C8 | H8 | 179.9° | 180.0° |
| C9 | C10 | F | F1 | 123.7° | 120.0° |
| C9 | C10 | F | F2 | 123.3° | 120.0° |
| C9 | C10 | F1 | F2 | 124.4° | 120.0° |
| C10 | C9 | C8 | H8 | 0.3° | 0.0° |
| F | C10 | F1 | F2 | 112.1° | 120.0° |
| C2 | C11 | N2 | H9 | 180.0° | 180.0° |
| C2 | C11 | N2 | N | 0.3° | 0.1° |
| C11 | C2 | N1 | H4 | 147.2° | 180.0° |
| C11 | C2 | C1 | H3 | 178.6° | 179.8° |
| N2 | N | C1 | H3 | 178.3° | 179.8° |
| N | N2 | C11 | H9 | 179.8° | 179.9° |
| N2 | N | C | H1 | 0.0° | 89.9° |
| N2 | N | C | H2 | 120.0° | 30.2° |
| N2 | N | C | H | 120.0° | 150.2° |
| H5 | C5 | C6 | H6 | 1.3° | 0.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.1° |
| H7 | C7 | C8 | H8 | 0.9° | 0.0° |
| H1 | C | H2 | H | 120.0° | 120.0° |
