A1AKU
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 | 1.25Å | |
| C1 | C | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| O2 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C4 | N | sing | 1.48Å | 1.48Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C5 | N | sing | 1.38Å | 1.42Å | |
| C5 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.44Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | 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 | 122.0° | 120.0° |
| O1 | C | C1 | 114.2° | 120.0° |
| C | O1 | H3 | 109.5° | 117.0° |
| C | C1 | C2 | 110.7° | 109.9° |
| C | C1 | N | 114.2° | 109.9° |
| C | C1 | H | 109.5° | 109.9° |
| C1 | C2 | C3 | 103.8° | 103.0° |
| C2 | C1 | N | 103.0° | 107.3° |
| C2 | C1 | H | 109.2° | 109.9° |
| C1 | C2 | H4 | 110.8° | 110.7° |
| C1 | C2 | H5 | 110.9° | 110.7° |
| C2 | C3 | O2 | 109.7° | 111.0° |
| C2 | C3 | C4 | 103.1° | 101.7° |
| C2 | C3 | H1 | 109.9° | 111.0° |
| C3 | C2 | H4 | 110.9° | 110.8° |
| C3 | C2 | H5 | 110.9° | 110.7° |
| O2 | C3 | C4 | 112.5° | 111.0° |
| O2 | C3 | H1 | 111.3° | 110.9° |
| C3 | O2 | H6 | 109.5° | 114.0° |
| C3 | C4 | N | 103.5° | 104.8° |
| C3 | C4 | H7 | 111.0° | 110.3° |
| C3 | C4 | H8 | 110.9° | 110.5° |
| C4 | C3 | H1 | 110.0° | 111.0° |
| C4 | N | C1 | 112.0° | 108.6° |
| C4 | N | C5 | 125.7° | 111.0° |
| N | C4 | H7 | 111.0° | 110.4° |
| N | C4 | H8 | 110.9° | 110.4° |
| C1 | N | C5 | 122.1° | 111.0° |
| N | C1 | H | 110.1° | 110.0° |
| N | C5 | N1 | 116.5° | 120.9° |
| N | C5 | C10 | 122.7° | 120.8° |
| C5 | N1 | C6 | 116.7° | 121.1° |
| N1 | C5 | C10 | 120.6° | 118.3° |
| N1 | C6 | N2 | 129.1° | 122.7° |
| N1 | C6 | H9 | 115.4° | 118.7° |
| C6 | N2 | C7 | 112.9° | 120.7° |
| N2 | C6 | H9 | 115.5° | 118.7° |
| N2 | C7 | N3 | 125.9° | 134.3° |
| N2 | C7 | C10 | 125.7° | 118.5° |
| C7 | N3 | C8 | 108.1° | 110.0° |
| N3 | C7 | C10 | 108.4° | 107.2° |
| C7 | N3 | H2 | 126.0° | 125.0° |
| N3 | C8 | C9 | 110.4° | 109.8° |
| C8 | N3 | H2 | 126.0° | 125.0° |
| N3 | C8 | H10 | 124.8° | 125.1° |
| C8 | C9 | C10 | 106.6° | 106.8° |
| C9 | C8 | H10 | 124.8° | 125.1° |
| C8 | C9 | H11 | 126.7° | 126.6° |
| C9 | C10 | C5 | 138.5° | 135.1° |
| C9 | C10 | C7 | 106.5° | 106.2° |
| C10 | C9 | H11 | 126.7° | 126.7° |
| C5 | C10 | C7 | 114.9° | 118.7° |
| H7 | C4 | H8 | 109.5° | 110.3° |
| H4 | C2 | H5 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 177.7° | 180.0° |
| O | C | C1 | C2 | 64.8° | 70.0° |
| O | C | C1 | N | 50.8° | 47.8° |
| O | C | O1 | H3 | 0.0° | 0.0° |
| O | C | C1 | H | 174.8° | 169.0° |
| O1 | C | C1 | C2 | 112.9° | 110.0° |
| O1 | C | C1 | N | 131.4° | 132.2° |
| O1 | C | C1 | H | 7.5° | 10.9° |
| C | C1 | C2 | N | 122.4° | 119.4° |
| C | C1 | C2 | H | 120.6° | 121.0° |
| C | C1 | C2 | C3 | 92.7° | 141.7° |
| C | C1 | N | C4 | 110.2° | 118.4° |
| C | C1 | N | H | 123.6° | 121.1° |
| C | C1 | N | C5 | 65.0° | 3.8° |
| C1 | C | O1 | H3 | 177.7° | 180.0° |
| C | C1 | C2 | H4 | 148.2° | 99.9° |
| C | C1 | C2 | H5 | 26.3° | 23.3° |
| C1 | C2 | C3 | H4 | 119.1° | 118.4° |
| C1 | C2 | C3 | H5 | 119.1° | 118.3° |
| C1 | C2 | C3 | O2 | 81.5° | 153.8° |
| C1 | C2 | C3 | C4 | 38.6° | 35.6° |
| C2 | C1 | N | C4 | 9.8° | 1.0° |
| C2 | C1 | N | H | 116.3° | 119.4° |
| C2 | C1 | N | C5 | 174.9° | 123.2° |
| C1 | C2 | C3 | H1 | 155.9° | 82.4° |
| C1 | C2 | H4 | H5 | 122.6° | 123.1° |
| C2 | C3 | O2 | C4 | 114.2° | 112.3° |
| C2 | C3 | O2 | H1 | 121.8° | 123.9° |
| C2 | C3 | C4 | H1 | 117.2° | 118.1° |
| C2 | C3 | C4 | N | 32.1° | 37.0° |
| C3 | C2 | C1 | N | 29.7° | 22.3° |
| C2 | C3 | C4 | H7 | 87.0° | 81.8° |
| C2 | C3 | C4 | H8 | 151.1° | 155.9° |
| C3 | C2 | C1 | H | 146.7° | 97.3° |
| C2 | C3 | O2 | H6 | 40.9° | 173.7° |
| C3 | C2 | H4 | H5 | 122.7° | 123.3° |
| O2 | C3 | C4 | H1 | 124.7° | 123.8° |
| O2 | C3 | C4 | N | 86.0° | 155.2° |
| O2 | C3 | C4 | H7 | 154.9° | 36.4° |
| O2 | C3 | C4 | H8 | 33.0° | 85.9° |
| O2 | C3 | C2 | H4 | 159.5° | 87.9° |
| O2 | C3 | C2 | H5 | 37.6° | 35.4° |
| C3 | C4 | N | H7 | 119.0° | 118.8° |
| C3 | C4 | N | H8 | 119.0° | 119.0° |
| C3 | C4 | N | C1 | 14.0° | 24.1° |
| C3 | C4 | N | C5 | 161.1° | 146.4° |
| C3 | C4 | H7 | H8 | 122.8° | 122.4° |
| C4 | C3 | O2 | H6 | 73.2° | 61.4° |
| C4 | C3 | C2 | H4 | 80.5° | 154.0° |
| C4 | C3 | C2 | H5 | 157.7° | 82.7° |
| C4 | N | C1 | C5 | 175.2° | 122.3° |
| C4 | N | C5 | N1 | 163.6° | 17.2° |
| C4 | N | C5 | C10 | 12.3° | 162.8° |
| N | C4 | H7 | H8 | 122.8° | 122.3° |
| C4 | N | C1 | H | 126.2° | 120.4° |
| N | C4 | C3 | H1 | 149.3° | 81.1° |
| C1 | N | C5 | N1 | 11.0° | 103.6° |
| C1 | N | C5 | C10 | 173.1° | 76.3° |
| C1 | N | C4 | H7 | 105.1° | 94.7° |
| C1 | N | C4 | H8 | 133.0° | 143.0° |
| N | C1 | C2 | H4 | 89.4° | 140.7° |
| N | C1 | C2 | H5 | 148.8° | 96.1° |
| N | C5 | N1 | C10 | 176.0° | 180.0° |
| N | C5 | N1 | C6 | 175.8° | 180.0° |
| N | C5 | C10 | C9 | 9.7° | 0.0° |
| N | C5 | C10 | C7 | 173.6° | 180.0° |
| C5 | N | C4 | H7 | 79.9° | 27.6° |
| C5 | N | C4 | H8 | 42.0° | 94.7° |
| C5 | N | C1 | H | 58.6° | 117.3° |
| C5 | N1 | C6 | N2 | 0.8° | 0.0° |
| N1 | C5 | C10 | C9 | 174.6° | 179.9° |
| N1 | C5 | C10 | C7 | 2.1° | 0.0° |
| C5 | N1 | C6 | H9 | 179.3° | 180.0° |
| N1 | C6 | N2 | H9 | 180.0° | 180.0° |
| N1 | C6 | N2 | C7 | 0.4° | 0.0° |
| C6 | N1 | C5 | C10 | 0.2° | 0.0° |
| C6 | N2 | C7 | N3 | 178.5° | 180.0° |
| C6 | N2 | C7 | C10 | 2.6° | 0.0° |
| N2 | C7 | N3 | C10 | 176.5° | 180.0° |
| N2 | C7 | N3 | C8 | 174.3° | 179.9° |
| N2 | C7 | C10 | C9 | 174.2° | 179.9° |
| N2 | C7 | C10 | C5 | 3.5° | 0.0° |
| N2 | C7 | N3 | H2 | 5.7° | 0.0° |
| C7 | N2 | C6 | H9 | 179.6° | 180.0° |
| C7 | N3 | C8 | H2 | 180.0° | 179.9° |
| C7 | N3 | C8 | C9 | 1.3° | 0.1° |
| N3 | C7 | C10 | C9 | 2.3° | 0.1° |
| N3 | C7 | C10 | C5 | 180.0° | 180.0° |
| C7 | N3 | C8 | H10 | 178.7° | 180.0° |
| N3 | C8 | C9 | H10 | 180.0° | 179.9° |
| N3 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | N3 | C7 | C10 | 2.2° | 0.1° |
| N3 | C8 | C9 | H11 | 179.9° | 179.9° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 178.4° | 180.0° |
| C8 | C9 | C10 | C7 | 1.5° | 0.0° |
| C9 | C8 | N3 | H2 | 178.8° | 179.9° |
| C9 | C10 | C5 | C7 | 176.7° | 179.9° |
| C10 | C9 | C8 | H10 | 179.9° | 179.9° |
| C5 | C10 | C9 | H11 | 1.7° | 0.2° |
| C10 | C7 | N3 | H2 | 177.8° | 180.0° |
| C7 | C10 | C9 | H11 | 178.5° | 179.9° |
| H2 | N3 | C8 | H10 | 1.3° | 0.1° |
| H7 | C4 | C3 | H1 | 30.3° | 160.1° |
| H8 | C4 | C3 | H1 | 91.7° | 37.9° |
| H10 | C8 | C9 | H11 | 0.1° | 0.1° |
| H | C1 | C2 | H4 | 27.6° | 21.1° |
| H | C1 | C2 | H5 | 94.2° | 144.3° |
| H1 | C3 | O2 | H6 | 162.8° | 62.4° |
| H1 | C3 | C2 | H4 | 36.8° | 35.9° |
| H1 | C3 | C2 | H5 | 85.0° | 159.2° |
