A1A42
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| O2 | C8 | doub | 1.22Å | 1.23Å | |
| N1 | C8 | sing | 1.35Å | 1.37Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | sing | 1.48Å | 1.51Å | |
| O5 | C6 | doub | 1.21Å | 1.25Å | |
| C6 | O1 | sing | 1.34Å | 1.24Å | |
| C16 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| O4 | C15 | sing | 1.36Å | 1.38Å | |
| O4 | C14 | sing | 1.43Å | 1.43Å | |
| C15 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N2 | sing | 1.40Å | 1.41Å | |
| C13 | N2 | sing | 1.35Å | 1.34Å | |
| C13 | O3 | doub | 1.21Å | 1.23Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 112.2° | 109.4° |
| C3 | C2 | C1 | 113.0° | 109.5° |
| C3 | C2 | N1 | 113.5° | 108.8° |
| C2 | C3 | H7 | 108.8° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C3 | C2 | H1 | 106.3° | 109.6° |
| C3 | C4 | C5 | 108.2° | 109.6° |
| C4 | C3 | H7 | 108.8° | 109.5° |
| C4 | C3 | H6 | 108.8° | 109.5° |
| C3 | C4 | H8 | 109.8° | 109.5° |
| C3 | C4 | H9 | 109.8° | 109.5° |
| C1 | C2 | N1 | 110.4° | 109.6° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H1 | 106.2° | 109.6° |
| C2 | N1 | C8 | 119.1° | 120.6° |
| C2 | N1 | C7 | 112.7° | 118.7° |
| N1 | C2 | H1 | 106.8° | 109.7° |
| C4 | C5 | C7 | 109.9° | 109.3° |
| C4 | C5 | C6 | 109.7° | 109.5° |
| C5 | C4 | H8 | 109.8° | 109.5° |
| C5 | C4 | H9 | 109.8° | 109.5° |
| C4 | C5 | H2 | 109.2° | 109.5° |
| O2 | C8 | N1 | 120.4° | 120.0° |
| O2 | C8 | C9 | 113.9° | 120.1° |
| C8 | N1 | C7 | 128.2° | 120.7° |
| N1 | C8 | C9 | 125.5° | 120.0° |
| N1 | C7 | C5 | 109.7° | 108.8° |
| N1 | C7 | H11 | 109.4° | 109.6° |
| N1 | C7 | H10 | 109.4° | 109.7° |
| C7 | C5 | C6 | 109.7° | 109.5° |
| C7 | C5 | H2 | 109.1° | 109.5° |
| C5 | C7 | H11 | 109.4° | 109.6° |
| C5 | C7 | H10 | 109.4° | 109.6° |
| C5 | C6 | O5 | 117.9° | 119.9° |
| C5 | C6 | O1 | 115.8° | 120.0° |
| C6 | C5 | H2 | 109.3° | 109.5° |
| C8 | C9 | C16 | 120.5° | 120.1° |
| C8 | C9 | C10 | 120.6° | 120.1° |
| O5 | C6 | O1 | 126.4° | 120.0° |
| C6 | O1 | H18 | 109.5° | 117.0° |
| C9 | C16 | C15 | 120.0° | 119.8° |
| C16 | C9 | C10 | 118.7° | 119.9° |
| C9 | C16 | H17 | 120.0° | 120.1° |
| C16 | C15 | O4 | 119.5° | 120.6° |
| C16 | C15 | C12 | 120.3° | 120.0° |
| C15 | C16 | H17 | 120.0° | 120.1° |
| C9 | C10 | C11 | 121.9° | 120.1° |
| C9 | C10 | H12 | 119.1° | 119.9° |
| C15 | O4 | C14 | 117.6° | 116.6° |
| O4 | C15 | C12 | 120.2° | 119.5° |
| O4 | C14 | C13 | 114.8° | 109.6° |
| O4 | C14 | H16 | 108.1° | 109.4° |
| O4 | C14 | H15 | 108.1° | 109.5° |
| C15 | C12 | C11 | 120.4° | 120.2° |
| C15 | C12 | N2 | 119.6° | 119.2° |
| C10 | C11 | C12 | 118.7° | 120.0° |
| C11 | C10 | H12 | 119.1° | 120.0° |
| C10 | C11 | H13 | 120.7° | 120.0° |
| C14 | C13 | N2 | 117.2° | 119.8° |
| C14 | C13 | O3 | 120.9° | 120.2° |
| C13 | C14 | H16 | 108.1° | 109.5° |
| C13 | C14 | H15 | 108.1° | 109.4° |
| C11 | C12 | N2 | 119.9° | 120.6° |
| C12 | C11 | H13 | 120.6° | 120.0° |
| C12 | N2 | C13 | 122.3° | 119.0° |
| C12 | N2 | H14 | 118.8° | 120.5° |
| N2 | C13 | O3 | 122.0° | 120.0° |
| C13 | N2 | H14 | 118.9° | 120.5° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H16 | C14 | H15 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.4° | 109.4° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H5 | C1 | H3 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H11 | C7 | H10 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H7 | 120.4° | 119.9° |
| C2 | C3 | C4 | H6 | 120.4° | 120.0° |
| C3 | C2 | C1 | N1 | 128.4° | 119.2° |
| C3 | C2 | C1 | H1 | 116.2° | 120.3° |
| C3 | C2 | N1 | H1 | 116.8° | 119.9° |
| C2 | C3 | C4 | C5 | 53.9° | 61.4° |
| C3 | C2 | N1 | C8 | 128.0° | 126.5° |
| C3 | C2 | N1 | C7 | 50.9° | 53.6° |
| C2 | C3 | H7 | H6 | 118.8° | 120.1° |
| C3 | C2 | C1 | H4 | 180.0° | 60.1° |
| C3 | C2 | C1 | H5 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | C4 | H8 | 173.7° | 178.6° |
| C2 | C3 | C4 | H9 | 65.9° | 58.7° |
| C4 | C3 | C2 | C1 | 76.9° | 65.1° |
| C4 | C3 | C2 | N1 | 49.8° | 54.6° |
| C3 | C4 | C5 | H8 | 119.8° | 120.0° |
| C3 | C4 | C5 | H9 | 119.8° | 120.1° |
| C3 | C4 | C5 | C7 | 60.2° | 61.3° |
| C3 | C4 | C5 | C6 | 179.1° | 178.7° |
| C4 | C3 | H7 | H6 | 118.8° | 120.1° |
| C4 | C3 | C2 | H1 | 167.0° | 174.6° |
| C3 | C4 | H8 | H9 | 120.6° | 120.0° |
| C3 | C4 | C5 | H2 | 59.4° | 58.6° |
| C1 | C2 | N1 | H1 | 115.1° | 120.4° |
| C1 | C2 | N1 | C8 | 103.9° | 113.8° |
| C1 | C2 | N1 | C7 | 77.2° | 66.1° |
| C1 | C2 | C3 | H7 | 162.7° | 174.9° |
| C1 | C2 | C3 | H6 | 43.5° | 54.9° |
| C2 | C1 | H4 | H5 | 120.0° | 119.9° |
| C2 | C1 | H4 | H3 | 120.0° | 120.1° |
| C2 | C1 | H5 | H3 | 120.0° | 120.0° |
| C2 | N1 | C8 | O2 | 0.2° | 5.9° |
| C2 | N1 | C8 | C7 | 178.7° | 179.9° |
| C2 | N1 | C7 | C5 | 56.4° | 53.6° |
| C2 | N1 | C8 | C9 | 176.6° | 174.2° |
| N1 | C2 | C3 | H7 | 70.6° | 65.4° |
| N1 | C2 | C3 | H6 | 170.2° | 174.6° |
| N1 | C2 | C1 | H4 | 51.6° | 179.3° |
| N1 | C2 | C1 | H5 | 68.4° | 60.8° |
| N1 | C2 | C1 | H3 | 171.6° | 59.2° |
| C2 | N1 | C7 | H11 | 63.6° | 173.4° |
| C2 | N1 | C7 | H10 | 176.5° | 66.2° |
| C4 | C5 | C7 | N1 | 62.0° | 54.6° |
| C4 | C5 | C7 | C6 | 120.6° | 120.0° |
| C4 | C5 | C7 | H2 | 119.7° | 119.9° |
| C4 | C5 | C6 | H2 | 119.7° | 120.1° |
| C4 | C5 | C6 | O5 | 100.6° | 0.0° |
| C4 | C5 | C6 | O1 | 79.5° | 180.0° |
| C5 | C4 | C3 | H7 | 66.5° | 58.6° |
| C5 | C4 | C3 | H6 | 174.3° | 178.6° |
| C5 | C4 | H8 | H9 | 120.6° | 119.9° |
| C4 | C5 | C7 | H11 | 58.0° | 174.4° |
| C4 | C5 | C7 | H10 | 178.0° | 65.3° |
| O2 | C8 | N1 | C9 | 176.3° | 179.9° |
| O2 | C8 | N1 | C7 | 179.0° | 174.2° |
| O2 | C8 | C9 | C16 | 37.1° | 41.6° |
| O2 | C8 | C9 | C10 | 136.7° | 138.4° |
| C8 | N1 | C7 | C5 | 122.4° | 126.4° |
| N1 | C8 | C9 | C16 | 146.3° | 138.4° |
| N1 | C8 | C9 | C10 | 39.8° | 41.7° |
| C8 | N1 | C2 | H1 | 11.1° | 6.6° |
| C8 | N1 | C7 | H11 | 117.6° | 6.6° |
| C8 | N1 | C7 | H10 | 2.3° | 113.7° |
| N1 | C7 | C5 | H11 | 120.0° | 119.8° |
| N1 | C7 | C5 | H10 | 120.0° | 119.9° |
| N1 | C7 | C5 | C6 | 177.3° | 174.6° |
| C7 | N1 | C8 | C9 | 4.7° | 5.8° |
| C7 | N1 | C2 | H1 | 167.8° | 173.5° |
| N1 | C7 | C5 | H2 | 57.7° | 65.3° |
| N1 | C7 | H11 | H10 | 119.9° | 120.4° |
| C7 | C5 | C6 | H2 | 119.5° | 120.0° |
| C7 | C5 | C6 | O5 | 138.6° | 119.8° |
| C7 | C5 | C6 | O1 | 41.4° | 60.1° |
| C7 | C5 | C4 | H8 | 180.0° | 178.6° |
| C7 | C5 | C4 | H9 | 59.6° | 58.7° |
| C5 | C7 | H11 | H10 | 119.9° | 120.3° |
| C5 | C6 | O5 | O1 | 179.9° | 180.0° |
| C6 | C5 | C4 | H8 | 59.3° | 58.6° |
| C6 | C5 | C4 | H9 | 61.1° | 61.3° |
| C6 | C5 | C7 | H11 | 62.6° | 65.6° |
| C6 | C5 | C7 | H10 | 57.3° | 54.7° |
| C5 | C6 | O1 | H18 | 179.9° | 180.0° |
| C8 | C9 | C16 | C10 | 174.0° | 179.9° |
| C8 | C9 | C16 | C15 | 177.1° | 180.0° |
| C8 | C9 | C10 | C11 | 177.3° | 179.9° |
| C8 | C9 | C10 | H12 | 2.7° | 0.1° |
| C8 | C9 | C16 | H17 | 2.9° | 0.1° |
| O5 | C6 | C5 | H2 | 19.1° | 120.1° |
| O5 | C6 | O1 | H18 | 0.0° | 0.0° |
| O1 | C6 | C5 | H2 | 160.9° | 59.9° |
| C9 | C16 | C15 | H17 | 180.0° | 180.0° |
| C9 | C16 | C15 | O4 | 178.8° | 179.8° |
| C9 | C16 | C15 | C12 | 1.9° | 0.1° |
| C16 | C9 | C10 | C11 | 3.3° | 0.0° |
| C16 | C9 | C10 | H12 | 176.7° | 180.0° |
| C15 | C16 | C9 | C10 | 3.1° | 0.0° |
| C16 | C15 | O4 | C12 | 179.3° | 179.9° |
| C16 | C15 | O4 | C14 | 157.1° | 147.0° |
| C16 | C15 | C12 | C11 | 0.6° | 0.0° |
| C16 | C15 | C12 | N2 | 180.0° | 179.9° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 2.1° | 0.0° |
| C9 | C10 | C11 | H13 | 177.9° | 180.0° |
| C10 | C9 | C16 | H17 | 176.9° | 180.0° |
| C15 | O4 | C14 | C13 | 34.0° | 46.5° |
| O4 | C15 | C12 | C11 | 179.9° | 179.9° |
| O4 | C15 | C12 | N2 | 0.7° | 0.2° |
| C15 | O4 | C14 | H16 | 154.8° | 73.6° |
| C15 | O4 | C14 | H15 | 86.7° | 166.5° |
| O4 | C15 | C16 | H17 | 1.2° | 0.1° |
| C14 | O4 | C15 | C12 | 23.6° | 32.9° |
| O4 | C14 | C13 | H16 | 120.8° | 120.0° |
| O4 | C14 | C13 | H15 | 120.8° | 120.1° |
| O4 | C14 | C13 | N2 | 23.2° | 31.2° |
| O4 | C14 | C13 | O3 | 157.4° | 148.8° |
| O4 | C14 | H16 | H15 | 117.5° | 120.0° |
| C15 | C12 | C11 | C10 | 0.7° | 0.0° |
| C15 | C12 | C11 | N2 | 179.3° | 179.9° |
| C15 | C12 | N2 | C13 | 10.5° | 15.8° |
| C15 | C12 | N2 | H14 | 169.5° | 164.5° |
| C15 | C12 | C11 | H13 | 179.3° | 180.0° |
| C12 | C15 | C16 | H17 | 178.1° | 180.0° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | N2 | 179.9° | 179.9° |
| C14 | C13 | N2 | C12 | 1.4° | 1.4° |
| C14 | C13 | N2 | O3 | 179.4° | 179.9° |
| C14 | C13 | N2 | H14 | 178.6° | 178.4° |
| C13 | C14 | H16 | H15 | 117.6° | 119.9° |
| C11 | C12 | N2 | C13 | 168.9° | 164.3° |
| C11 | C12 | N2 | H14 | 11.1° | 15.4° |
| C12 | C11 | C10 | H12 | 177.9° | 180.0° |
| C12 | N2 | C13 | H14 | 180.0° | 179.7° |
| C12 | N2 | C13 | O3 | 179.2° | 178.7° |
| N2 | C12 | C11 | H13 | 0.0° | 0.1° |
| N2 | C13 | C14 | H16 | 144.0° | 88.7° |
| N2 | C13 | C14 | H15 | 97.6° | 151.4° |
| O3 | C13 | N2 | H14 | 0.8° | 1.6° |
| O3 | C13 | C14 | H16 | 36.6° | 91.2° |
| O3 | C13 | C14 | H15 | 81.8° | 28.7° |
| H7 | C3 | C2 | H1 | 46.6° | 54.6° |
| H7 | C3 | C4 | H8 | 53.3° | 61.4° |
| H7 | C3 | C4 | H9 | 173.7° | 178.6° |
| H6 | C3 | C2 | H1 | 72.6° | 65.4° |
| H6 | C3 | C4 | H8 | 65.9° | 58.6° |
| H6 | C3 | C4 | H9 | 54.5° | 61.3° |
| H4 | C1 | H5 | H3 | 120.0° | 120.0° |
| H4 | C1 | C2 | H1 | 63.8° | 60.2° |
| H5 | C1 | C2 | H1 | 176.2° | 59.7° |
| H3 | C1 | C2 | H1 | 56.2° | 179.7° |
| H12 | C10 | C11 | H13 | 2.1° | 0.0° |
| H8 | C4 | C5 | H2 | 60.4° | 61.5° |
| H9 | C4 | C5 | H2 | 179.2° | 178.6° |
| H2 | C5 | C7 | H11 | 177.7° | 54.5° |
| H2 | C5 | C7 | H10 | 62.3° | 174.8° |
