A1AKS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.22Å | |
| O1 | C | sing | 1.34Å | 1.31Å | |
| C1 | C | sing | 1.51Å | 1.53Å | |
| N | C1 | sing | 1.47Å | 1.45Å | |
| C2 | N | sing | 1.38Å | 1.34Å | |
| C2 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.34Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.46Å | 1.42Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | C1 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C12 | sing | 1.36Å | 1.38Å | |
| C14 | O2 | sing | 1.43Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.60Å | |
| O3 | C15 | sing | 1.43Å | 1.44Å | |
| C11 | O3 | sing | 1.36Å | 1.37Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | O1 | 123.8° | 120.0° |
| O | C | C1 | 123.1° | 120.0° |
| O1 | C | C1 | 113.1° | 120.0° |
| C | O1 | H2 | 109.5° | 117.0° |
| C | C1 | N | 109.1° | 109.5° |
| C | C1 | C8 | 111.0° | 109.4° |
| C | C1 | H | 108.5° | 109.5° |
| C1 | N | C2 | 124.4° | 120.0° |
| N | C1 | C8 | 110.2° | 109.5° |
| N | C1 | H | 109.6° | 109.5° |
| C1 | N | H3 | 105.6° | 120.0° |
| N | C2 | N1 | 118.6° | 120.8° |
| N | C2 | C7 | 120.5° | 120.8° |
| C2 | N | H3 | 105.6° | 120.0° |
| C2 | N1 | C3 | 116.8° | 121.0° |
| N1 | C2 | C7 | 120.8° | 118.3° |
| N1 | C3 | N2 | 128.8° | 122.7° |
| N1 | C3 | H4 | 115.6° | 118.6° |
| C3 | N2 | C4 | 113.0° | 120.7° |
| N2 | C3 | H4 | 115.6° | 118.7° |
| N2 | C4 | N3 | 126.2° | 134.3° |
| N2 | C4 | C7 | 125.4° | 118.5° |
| C4 | N3 | C5 | 108.1° | 110.1° |
| N3 | C4 | C7 | 108.2° | 107.2° |
| C4 | N3 | H1 | 126.0° | 125.0° |
| N3 | C5 | C6 | 110.2° | 109.7° |
| C5 | N3 | H1 | 126.0° | 124.9° |
| N3 | C5 | H5 | 124.9° | 125.1° |
| C5 | C6 | C7 | 106.7° | 106.8° |
| C6 | C5 | H5 | 124.9° | 125.1° |
| C5 | C6 | H6 | 126.6° | 126.6° |
| C6 | C7 | C2 | 137.6° | 135.1° |
| C6 | C7 | C4 | 106.8° | 106.2° |
| C7 | C6 | H6 | 126.7° | 126.6° |
| C2 | C7 | C4 | 115.1° | 118.7° |
| C1 | C8 | C9 | 121.1° | 120.0° |
| C1 | C8 | C13 | 119.5° | 119.9° |
| C8 | C1 | H | 108.5° | 109.5° |
| C8 | C9 | C10 | 121.3° | 120.1° |
| C9 | C8 | C13 | 119.4° | 120.1° |
| C8 | C9 | H7 | 119.4° | 119.9° |
| C9 | C10 | C11 | 119.3° | 120.1° |
| C9 | C10 | H8 | 120.4° | 120.0° |
| C10 | C9 | H7 | 119.4° | 120.0° |
| C10 | C11 | C12 | 119.9° | 119.8° |
| C10 | C11 | O3 | 118.1° | 119.4° |
| C11 | C10 | H8 | 120.3° | 119.9° |
| C11 | C12 | C13 | 119.9° | 119.8° |
| C11 | C12 | O2 | 122.2° | 120.8° |
| C12 | C11 | O3 | 121.9° | 120.8° |
| C12 | C13 | C8 | 120.3° | 120.0° |
| C13 | C12 | O2 | 117.9° | 119.4° |
| C12 | C13 | H9 | 119.9° | 120.0° |
| C8 | C13 | H9 | 119.9° | 119.9° |
| C12 | O2 | C14 | 114.8° | 116.7° |
| O2 | C14 | C15 | 116.7° | 108.3° |
| O2 | C14 | H10 | 107.6° | 109.7° |
| O2 | C14 | H11 | 107.6° | 109.7° |
| C14 | C15 | O3 | 113.9° | 108.1° |
| C14 | C15 | H12 | 108.3° | 109.7° |
| C14 | C15 | H13 | 108.3° | 109.7° |
| C15 | C14 | H10 | 107.7° | 109.8° |
| C15 | C14 | H11 | 107.6° | 109.7° |
| C15 | O3 | C11 | 112.6° | 116.6° |
| O3 | C15 | H12 | 108.4° | 109.9° |
| O3 | C15 | H13 | 108.3° | 109.7° |
| H12 | C15 | H13 | 109.5° | 109.7° |
| H10 | C14 | H11 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 178.6° | 180.0° |
| O | C | C1 | N | 11.2° | 0.0° |
| O | C | C1 | C8 | 132.8° | 120.0° |
| O | C | O1 | H2 | 0.0° | 0.0° |
| O | C | C1 | H | 108.1° | 120.0° |
| O1 | C | C1 | N | 170.2° | 180.0° |
| O1 | C | C1 | C8 | 48.6° | 60.1° |
| O1 | C | C1 | H | 70.5° | 60.0° |
| C | C1 | N | C8 | 122.1° | 119.9° |
| C | C1 | N | H | 118.6° | 120.0° |
| C | C1 | N | C2 | 128.4° | 85.0° |
| C | C1 | C8 | H | 119.1° | 120.0° |
| C | C1 | C8 | C9 | 83.4° | 79.9° |
| C | C1 | C8 | C13 | 97.7° | 99.7° |
| C1 | C | O1 | H2 | 178.5° | 180.0° |
| C | C1 | N | H3 | 6.4° | 95.0° |
| C1 | N | C2 | H3 | 122.0° | 180.0° |
| C1 | N | C2 | N1 | 19.3° | 0.1° |
| C1 | N | C2 | C7 | 160.8° | 180.0° |
| N | C1 | C8 | H | 119.9° | 120.0° |
| N | C1 | C8 | C9 | 37.5° | 40.0° |
| N | C1 | C8 | C13 | 141.4° | 140.3° |
| N | C2 | N1 | C7 | 179.9° | 180.0° |
| N | C2 | N1 | C3 | 178.0° | 180.0° |
| N | C2 | C7 | C6 | 10.0° | 0.0° |
| N | C2 | C7 | C4 | 179.4° | 180.0° |
| C2 | N | C1 | C8 | 109.5° | 155.0° |
| C2 | N | C1 | H | 9.8° | 35.0° |
| C2 | N1 | C3 | N2 | 1.5° | 0.1° |
| N1 | C2 | C7 | C6 | 170.1° | 179.9° |
| N1 | C2 | C7 | C4 | 0.5° | 0.0° |
| N1 | C2 | N | H3 | 141.3° | 179.9° |
| C2 | N1 | C3 | H4 | 178.5° | 180.0° |
| N1 | C3 | N2 | H4 | 180.0° | 180.0° |
| N1 | C3 | N2 | C4 | 0.5° | 0.0° |
| C3 | N1 | C2 | C7 | 1.9° | 0.0° |
| C3 | N2 | C4 | N3 | 172.7° | 179.9° |
| C3 | N2 | C4 | C7 | 2.2° | 0.0° |
| N2 | C4 | N3 | C7 | 175.7° | 179.9° |
| N2 | C4 | N3 | C5 | 175.1° | 179.9° |
| N2 | C4 | C7 | C6 | 175.1° | 180.0° |
| N2 | C4 | C7 | C2 | 1.7° | 0.0° |
| N2 | C4 | N3 | H1 | 4.8° | 0.0° |
| C4 | N2 | C3 | H4 | 179.5° | 180.0° |
| C4 | N3 | C5 | H1 | 180.0° | 180.0° |
| C4 | N3 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C7 | C6 | 0.6° | 0.0° |
| N3 | C4 | C7 | C2 | 174.0° | 180.0° |
| C4 | N3 | C5 | H5 | 179.8° | 180.0° |
| N3 | C5 | C6 | H5 | 180.0° | 180.0° |
| N3 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | N3 | C4 | C7 | 0.5° | 0.0° |
| N3 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 171.6° | 180.0° |
| C5 | C6 | C7 | C4 | 0.5° | 0.0° |
| C6 | C5 | N3 | H1 | 179.8° | 180.0° |
| C6 | C7 | C2 | C4 | 170.6° | 180.0° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C2 | C7 | C6 | H6 | 8.4° | 0.0° |
| C7 | C2 | N | H3 | 38.8° | 0.0° |
| C7 | C4 | N3 | H1 | 179.5° | 180.0° |
| C4 | C7 | C6 | H6 | 179.5° | 180.0° |
| C1 | C8 | C9 | C13 | 178.9° | 179.7° |
| C1 | C8 | C9 | C10 | 178.1° | 179.6° |
| C1 | C8 | C13 | C12 | 178.2° | 180.0° |
| C1 | C8 | C13 | H9 | 1.8° | 0.1° |
| C8 | C1 | N | H3 | 128.5° | 25.0° |
| C1 | C8 | C9 | H7 | 1.9° | 0.0° |
| C8 | C9 | C10 | H7 | 180.0° | 179.6° |
| C8 | C9 | C10 | C11 | 0.1° | 0.6° |
| C9 | C8 | C13 | C12 | 0.7° | 0.3° |
| C8 | C9 | C10 | H8 | 179.9° | 179.7° |
| C9 | C8 | C13 | H9 | 179.3° | 179.6° |
| C9 | C8 | C1 | H | 157.5° | 160.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.7° | 0.2° |
| C10 | C9 | C8 | C13 | 0.9° | 0.7° |
| C9 | C10 | C11 | O3 | 176.5° | 179.7° |
| C10 | C11 | C12 | O3 | 177.2° | 179.5° |
| C10 | C11 | C12 | C13 | 0.9° | 0.2° |
| C10 | C11 | C12 | O2 | 179.9° | 179.7° |
| C10 | C11 | O3 | C15 | 142.4° | 162.6° |
| C11 | C10 | C9 | H7 | 179.9° | 179.8° |
| C11 | C12 | C13 | O2 | 179.0° | 179.8° |
| C11 | C12 | C13 | C8 | 0.1° | 0.1° |
| C11 | C12 | O2 | C14 | 27.9° | 17.3° |
| C12 | C11 | O3 | C15 | 34.8° | 18.0° |
| C12 | C11 | C10 | H8 | 179.2° | 179.9° |
| C11 | C12 | C13 | H9 | 179.9° | 180.0° |
| C12 | C13 | C8 | H9 | 180.0° | 179.9° |
| C13 | C12 | O2 | C14 | 151.1° | 162.8° |
| C13 | C12 | C11 | O3 | 176.3° | 179.3° |
| C8 | C13 | C12 | O2 | 179.2° | 179.7° |
| C13 | C8 | C1 | H | 21.4° | 20.3° |
| C13 | C8 | C9 | H7 | 179.1° | 179.7° |
| C12 | O2 | C14 | C15 | 15.2° | 46.2° |
| O2 | C12 | C11 | O3 | 2.7° | 0.9° |
| O2 | C12 | C13 | H9 | 0.9° | 0.2° |
| C12 | O2 | C14 | H10 | 136.3° | 73.5° |
| C12 | O2 | C14 | H11 | 105.8° | 165.9° |
| O2 | C14 | C15 | H10 | 121.0° | 119.7° |
| O2 | C14 | C15 | H11 | 121.0° | 119.7° |
| O2 | C14 | C15 | O3 | 19.7° | 59.9° |
| O2 | C14 | C15 | H12 | 140.4° | 59.9° |
| O2 | C14 | C15 | H13 | 100.9° | 179.5° |
| O2 | C14 | H10 | H11 | 116.7° | 120.5° |
| C14 | C15 | O3 | H12 | 120.6° | 119.8° |
| C14 | C15 | O3 | H13 | 120.6° | 119.6° |
| C14 | C15 | O3 | C11 | 43.4° | 46.7° |
| C14 | C15 | H12 | H13 | 118.0° | 120.6° |
| C15 | C14 | H10 | H11 | 116.7° | 120.6° |
| O3 | C15 | H12 | H13 | 118.0° | 120.6° |
| O3 | C15 | C14 | H10 | 101.3° | 59.7° |
| O3 | C15 | C14 | H11 | 140.8° | 179.6° |
| O3 | C11 | C10 | H8 | 3.5° | 0.6° |
| C11 | O3 | C15 | H12 | 164.0° | 73.0° |
| C11 | O3 | C15 | H13 | 77.3° | 166.3° |
| H1 | N3 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H8 | C10 | C9 | H7 | 0.1° | 0.1° |
| H12 | C15 | C14 | H10 | 19.4° | 179.6° |
| H12 | C15 | C14 | H11 | 98.6° | 59.7° |
| H13 | C15 | C14 | H10 | 138.1° | 59.8° |
| H13 | C15 | C14 | H11 | 20.1° | 60.8° |
| H | C1 | N | H3 | 112.2° | 145.0° |
