A1AKD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.50Å | 1.51Å | |
| C4 | O | doub | 1.21Å | 1.21Å | |
| N | C4 | sing | 1.34Å | 1.34Å | |
| C5 | N | sing | 1.46Å | 1.45Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | N1 | sing | 1.38Å | 1.40Å | |
| C7 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.43Å | Aromatic |
| C12 | C7 | sing | 1.40Å | 1.44Å | Aromatic |
| C9 | C12 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| N4 | H | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 111.8° | 109.5° |
| C | C1 | C3 | 110.1° | 109.5° |
| C | C1 | H4 | 108.5° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C2 | C1 | C3 | 109.8° | 109.5° |
| C2 | C1 | H4 | 108.4° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.4° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C3 | C4 | 112.6° | 109.4° |
| C1 | C3 | N1 | 119.8° | 109.4° |
| C1 | C3 | H8 | 103.9° | 109.3° |
| C3 | C1 | H4 | 108.1° | 109.4° |
| C3 | C4 | O | 121.4° | 118.6° |
| C3 | C4 | N | 115.3° | 122.7° |
| C4 | C3 | N1 | 110.1° | 110.0° |
| C4 | C3 | H8 | 104.2° | 109.4° |
| O | C4 | N | 122.7° | 118.6° |
| C4 | N | C5 | 119.8° | 123.0° |
| C4 | N | H9 | 120.1° | 118.6° |
| N | C5 | C6 | 111.5° | 110.0° |
| N | C5 | H10 | 108.9° | 109.4° |
| N | C5 | H11 | 108.9° | 109.4° |
| C5 | N | H9 | 120.1° | 118.5° |
| C5 | C6 | N1 | 113.3° | 108.8° |
| C6 | C5 | H10 | 109.0° | 109.4° |
| C6 | C5 | H11 | 109.0° | 109.3° |
| C5 | C6 | H12 | 108.5° | 109.6° |
| C5 | C6 | H13 | 108.5° | 109.6° |
| C6 | N1 | C3 | 115.5° | 110.1° |
| C6 | N1 | C7 | 120.7° | 111.0° |
| N1 | C6 | H12 | 108.5° | 109.6° |
| N1 | C6 | H13 | 108.5° | 109.5° |
| C3 | N1 | C7 | 120.7° | 111.0° |
| N1 | C3 | H8 | 104.6° | 109.4° |
| N1 | C7 | N2 | 114.1° | 120.8° |
| N1 | C7 | C12 | 123.9° | 120.9° |
| C7 | N2 | C8 | 115.6° | 121.0° |
| N2 | C7 | C12 | 121.6° | 118.3° |
| N2 | C8 | N3 | 129.3° | 122.7° |
| N2 | C8 | H14 | 115.4° | 118.6° |
| C8 | N3 | C9 | 113.1° | 120.7° |
| N3 | C8 | H14 | 115.3° | 118.7° |
| N3 | C9 | N4 | 126.2° | 134.3° |
| N3 | C9 | C12 | 125.4° | 118.5° |
| C9 | N4 | C10 | 108.1° | 110.0° |
| N4 | C9 | C12 | 108.4° | 107.2° |
| C9 | N4 | H | 126.0° | 125.0° |
| N4 | C10 | C11 | 110.4° | 109.8° |
| N4 | C10 | H15 | 124.8° | 125.1° |
| C10 | N4 | H | 125.9° | 125.0° |
| C10 | C11 | C12 | 106.7° | 106.8° |
| C11 | C10 | H15 | 124.8° | 125.2° |
| C10 | C11 | H16 | 126.7° | 126.6° |
| C11 | C12 | C7 | 138.9° | 135.1° |
| C11 | C12 | C9 | 106.4° | 106.2° |
| C12 | C11 | H16 | 126.7° | 126.6° |
| C7 | C12 | C9 | 114.7° | 118.7° |
| H10 | C5 | H11 | 109.4° | 109.4° |
| H12 | C6 | H13 | 109.4° | 109.7° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H6 | C2 | H5 | 109.4° | 109.5° |
| H7 | C2 | H5 | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 122.5° | 120.0° |
| C | C1 | C2 | H4 | 119.6° | 120.0° |
| C | C1 | C3 | H4 | 118.4° | 119.9° |
| C | C1 | C3 | C4 | 166.0° | 53.7° |
| C | C1 | C3 | N1 | 34.1° | 66.8° |
| C | C1 | C3 | H8 | 81.9° | 173.4° |
| C | C1 | C2 | H6 | 180.0° | 51.6° |
| C | C1 | C2 | H7 | 60.0° | 68.4° |
| C | C1 | C2 | H5 | 60.0° | 171.5° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | C3 | H4 | 118.1° | 120.0° |
| C2 | C1 | C3 | C4 | 70.5° | 66.3° |
| C2 | C1 | C3 | N1 | 157.7° | 173.2° |
| C2 | C1 | C3 | H8 | 41.6° | 53.4° |
| C1 | C2 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | H6 | H5 | 120.0° | 120.0° |
| C1 | C2 | H7 | H5 | 120.0° | 120.0° |
| C2 | C1 | C | H1 | 180.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 180.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C1 | C3 | C4 | N1 | 136.5° | 120.1° |
| C1 | C3 | C4 | H8 | 111.9° | 119.7° |
| C1 | C3 | C4 | O | 98.5° | 42.6° |
| C1 | C3 | C4 | N | 90.1° | 137.4° |
| C1 | C3 | N1 | C6 | 83.8° | 170.4° |
| C1 | C3 | N1 | H8 | 115.7° | 119.7° |
| C1 | C3 | N1 | C7 | 116.2° | 66.2° |
| C3 | C1 | C2 | H6 | 57.5° | 68.5° |
| C3 | C1 | C2 | H7 | 177.5° | 171.5° |
| C3 | C1 | C2 | H5 | 62.5° | 51.5° |
| C3 | C1 | C | H1 | 57.7° | 60.0° |
| C3 | C1 | C | H2 | 62.3° | 59.9° |
| C3 | C1 | C | H3 | 177.7° | 179.9° |
| C3 | C4 | O | N | 170.7° | 180.0° |
| C3 | C4 | N | C5 | 1.1° | 1.7° |
| C4 | C3 | N1 | C6 | 49.1° | 50.3° |
| C4 | C3 | N1 | H8 | 111.4° | 120.2° |
| C4 | C3 | N1 | C7 | 110.9° | 173.7° |
| C3 | C4 | N | H9 | 178.9° | 178.3° |
| C4 | C3 | C1 | H4 | 47.6° | 173.7° |
| O | C4 | N | C5 | 172.3° | 178.3° |
| O | C4 | C3 | N1 | 125.0° | 162.8° |
| O | C4 | N | H9 | 7.7° | 1.7° |
| O | C4 | C3 | H8 | 13.4° | 77.1° |
| C4 | N | C5 | H9 | 180.0° | 180.0° |
| C4 | N | C5 | C6 | 44.7° | 18.2° |
| N | C4 | C3 | N1 | 46.4° | 17.2° |
| C4 | N | C5 | H10 | 75.6° | 138.3° |
| C4 | N | C5 | H11 | 165.1° | 101.8° |
| N | C4 | C3 | H8 | 158.0° | 102.9° |
| N | C5 | C6 | H10 | 120.3° | 120.2° |
| N | C5 | C6 | H11 | 120.3° | 120.1° |
| N | C5 | C6 | N1 | 39.2° | 50.3° |
| N | C5 | H10 | H11 | 119.0° | 119.8° |
| N | C5 | C6 | H12 | 159.8° | 69.5° |
| N | C5 | C6 | H13 | 81.4° | 170.0° |
| C5 | C6 | N1 | H12 | 120.6° | 119.8° |
| C5 | C6 | N1 | H13 | 120.6° | 119.8° |
| C5 | C6 | N1 | C3 | 6.9° | 69.0° |
| C5 | C6 | N1 | C7 | 153.2° | 167.6° |
| C6 | C5 | H10 | H11 | 119.1° | 119.7° |
| C5 | C6 | H12 | H13 | 118.3° | 120.4° |
| C6 | C5 | N | H9 | 135.3° | 161.8° |
| C6 | N1 | C3 | C7 | 160.1° | 123.4° |
| C6 | N1 | C7 | N2 | 157.9° | 124.0° |
| C6 | N1 | C7 | C12 | 15.7° | 56.1° |
| N1 | C6 | C5 | H10 | 81.1° | 170.5° |
| N1 | C6 | C5 | H11 | 159.5° | 69.8° |
| N1 | C6 | H12 | H13 | 118.2° | 120.3° |
| C6 | N1 | C3 | H8 | 160.5° | 69.9° |
| C3 | N1 | C7 | N2 | 1.2° | 1.1° |
| C3 | N1 | C7 | C12 | 174.7° | 178.9° |
| C3 | N1 | C6 | H12 | 113.7° | 50.8° |
| C3 | N1 | C6 | H13 | 127.5° | 171.2° |
| N1 | C3 | C1 | H4 | 84.2° | 53.1° |
| N1 | C7 | N2 | C12 | 173.7° | 180.0° |
| N1 | C7 | N2 | C8 | 173.9° | 180.0° |
| N1 | C7 | C12 | C11 | 9.0° | 0.1° |
| N1 | C7 | C12 | C9 | 169.2° | 179.9° |
| C7 | N1 | C6 | H12 | 86.2° | 72.6° |
| C7 | N1 | C6 | H13 | 32.6° | 47.8° |
| C7 | N1 | C3 | H8 | 0.4° | 53.5° |
| C7 | N2 | C8 | N3 | 4.8° | 0.0° |
| N2 | C7 | C12 | C11 | 178.0° | 179.9° |
| N2 | C7 | C12 | C9 | 3.9° | 0.1° |
| C7 | N2 | C8 | H14 | 175.2° | 180.0° |
| N2 | C8 | N3 | H14 | 180.0° | 179.9° |
| N2 | C8 | N3 | C9 | 4.4° | 0.0° |
| C8 | N2 | C7 | C12 | 0.2° | 0.0° |
| C8 | N3 | C9 | N4 | 179.2° | 180.0° |
| C8 | N3 | C9 | C12 | 0.7° | 0.1° |
| N3 | C9 | N4 | C12 | 178.7° | 179.9° |
| N3 | C9 | N4 | C10 | 176.9° | 180.0° |
| N3 | C9 | C12 | C11 | 176.8° | 180.0° |
| N3 | C9 | C12 | C7 | 4.4° | 0.1° |
| C9 | N3 | C8 | H14 | 175.6° | 180.0° |
| N3 | C9 | N4 | H | 3.1° | 0.0° |
| C9 | N4 | C10 | H | 180.0° | 179.9° |
| C9 | N4 | C10 | C11 | 1.0° | 0.1° |
| N4 | C9 | C12 | C11 | 1.9° | 0.1° |
| N4 | C9 | C12 | C7 | 176.9° | 180.0° |
| C9 | N4 | C10 | H15 | 179.0° | 180.0° |
| N4 | C10 | C11 | H15 | 180.0° | 180.0° |
| N4 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | N4 | C9 | C12 | 1.8° | 0.1° |
| N4 | C10 | C11 | H16 | 179.8° | 180.0° |
| C10 | C11 | C12 | H16 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 177.0° | 179.9° |
| C10 | C11 | C12 | C9 | 1.3° | 0.1° |
| C11 | C10 | N4 | H | 179.0° | 180.0° |
| C11 | C12 | C7 | C9 | 178.2° | 179.8° |
| C12 | C11 | C10 | H15 | 179.8° | 180.0° |
| C7 | C12 | C11 | H16 | 3.0° | 0.1° |
| C9 | C12 | C11 | H16 | 178.7° | 180.0° |
| C12 | C9 | N4 | H | 178.2° | 180.0° |
| H10 | C5 | C6 | H12 | 39.4° | 50.7° |
| H10 | C5 | C6 | H13 | 158.3° | 69.8° |
| H10 | C5 | N | H9 | 104.4° | 41.7° |
| H11 | C5 | C6 | H12 | 79.9° | 170.5° |
| H11 | C5 | C6 | H13 | 38.9° | 50.0° |
| H11 | C5 | N | H9 | 14.9° | 78.2° |
| H15 | C10 | C11 | H16 | 0.2° | 0.0° |
| H15 | C10 | N4 | H | 1.0° | 0.0° |
| H8 | C3 | C1 | H4 | 159.7° | 66.6° |
| H4 | C1 | C2 | H6 | 60.4° | 171.5° |
| H4 | C1 | C2 | H7 | 59.6° | 51.6° |
| H4 | C1 | C2 | H5 | 179.6° | 68.5° |
| H4 | C1 | C | H1 | 60.5° | 180.0° |
| H4 | C1 | C | H2 | 179.5° | 60.0° |
| H4 | C1 | C | H3 | 59.5° | 60.0° |
| H6 | C2 | H7 | H5 | 120.0° | 120.0° |
| H1 | C | H2 | H3 | 120.0° | 119.9° |
