A1A6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.55Å | 1.52Å | |
| C5 | C6 | sing | 1.55Å | 1.52Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | O1 | sing | 1.43Å | 1.38Å | |
| C6 | N1 | sing | 1.48Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.61Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| N1 | C7 | sing | 1.38Å | 1.40Å | |
| C7 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| C7 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.46Å | 1.45Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.38Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C8 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 105.4° | 101.7° |
| C5 | C4 | C3 | 105.9° | 103.0° |
| C5 | C4 | H7 | 110.3° | 110.7° |
| C5 | C4 | H8 | 110.4° | 110.9° |
| C4 | C5 | H10 | 110.5° | 111.0° |
| C4 | C5 | H9 | 110.5° | 111.0° |
| C5 | C6 | N1 | 106.9° | 104.8° |
| C5 | C6 | H11 | 110.1° | 110.4° |
| C5 | C6 | H12 | 110.1° | 110.5° |
| C6 | C5 | H10 | 110.5° | 111.0° |
| C6 | C5 | H9 | 110.5° | 111.0° |
| C4 | C3 | C2 | 110.4° | 109.8° |
| C4 | C3 | N1 | 105.9° | 107.2° |
| C4 | C3 | H2 | 110.3° | 110.1° |
| C3 | C4 | H7 | 110.4° | 110.7° |
| C3 | C4 | H8 | 110.4° | 110.7° |
| C2 | C1 | O1 | 105.1° | 109.4° |
| C1 | C2 | C3 | 115.4° | 109.5° |
| C1 | C2 | O2 | 110.9° | 109.5° |
| C2 | C1 | H5 | 110.5° | 109.4° |
| C2 | C1 | H4 | 110.6° | 109.5° |
| C1 | C2 | H1 | 106.7° | 109.5° |
| O1 | C1 | H5 | 110.5° | 109.4° |
| O1 | C1 | H4 | 110.6° | 109.5° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| C6 | N1 | C3 | 110.5° | 108.6° |
| C6 | N1 | C7 | 123.1° | 111.0° |
| N1 | C6 | H11 | 110.1° | 110.3° |
| N1 | C6 | H12 | 110.1° | 110.4° |
| C2 | C3 | N1 | 109.9° | 109.9° |
| C3 | C2 | O2 | 108.7° | 109.5° |
| C2 | C3 | H2 | 109.3° | 109.9° |
| C3 | C2 | H1 | 106.3° | 109.4° |
| C3 | N1 | C7 | 125.0° | 111.0° |
| N1 | C3 | H2 | 111.0° | 109.9° |
| O2 | C2 | H1 | 108.6° | 109.5° |
| C2 | O2 | H6 | 109.5° | 114.0° |
| N1 | C7 | N2 | 116.7° | 120.8° |
| N1 | C7 | C10 | 123.1° | 120.9° |
| N2 | C7 | C10 | 120.1° | 118.3° |
| C7 | N2 | C8 | 117.6° | 121.0° |
| C7 | C10 | C11 | 140.0° | 135.1° |
| C7 | C10 | C9 | 114.8° | 118.7° |
| C10 | C11 | C12 | 108.4° | 106.8° |
| C11 | C10 | C9 | 105.2° | 106.2° |
| C10 | C11 | H14 | 125.8° | 126.6° |
| C11 | C12 | N4 | 108.7° | 109.8° |
| C11 | C12 | H15 | 125.6° | 125.0° |
| C12 | C11 | H14 | 125.8° | 126.6° |
| N2 | C8 | N3 | 128.0° | 122.7° |
| N2 | C8 | H13 | 116.0° | 118.7° |
| C10 | C9 | N4 | 109.5° | 107.2° |
| C10 | C9 | N3 | 126.0° | 118.5° |
| C12 | N4 | C9 | 108.2° | 110.0° |
| N4 | C12 | H15 | 125.6° | 125.2° |
| C12 | N4 | H16 | 125.9° | 125.0° |
| C8 | N3 | C9 | 113.5° | 120.7° |
| N3 | C8 | H13 | 116.0° | 118.7° |
| N4 | C9 | N3 | 124.6° | 134.3° |
| C9 | N4 | H16 | 125.9° | 125.0° |
| H11 | C6 | H12 | 109.5° | 110.3° |
| H5 | C1 | H4 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.4° | 110.6° |
| H10 | C5 | H9 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H10 | 119.4° | 118.1° |
| C4 | C5 | C6 | H9 | 119.4° | 118.1° |
| C5 | C4 | C3 | H7 | 119.4° | 118.3° |
| C5 | C4 | C3 | H8 | 119.4° | 118.7° |
| C4 | C5 | C6 | N1 | 19.3° | 37.0° |
| C5 | C4 | C3 | C2 | 99.9° | 97.2° |
| C5 | C4 | C3 | N1 | 19.0° | 22.2° |
| C5 | C4 | C3 | H2 | 139.2° | 141.7° |
| C4 | C5 | C6 | H11 | 100.3° | 81.8° |
| C4 | C5 | C6 | H12 | 138.9° | 155.9° |
| C5 | C4 | H7 | H8 | 121.6° | 123.3° |
| C4 | C5 | H10 | H9 | 121.9° | 123.9° |
| C6 | C5 | C4 | C3 | 23.4° | 35.6° |
| C5 | C6 | N1 | H11 | 119.6° | 118.8° |
| C5 | C6 | N1 | H12 | 119.6° | 119.0° |
| C5 | C6 | N1 | C3 | 7.6° | 24.1° |
| C5 | C6 | N1 | C7 | 175.1° | 146.4° |
| C5 | C6 | H11 | H12 | 121.2° | 122.4° |
| C6 | C5 | C4 | H7 | 142.9° | 82.7° |
| C6 | C5 | C4 | H8 | 96.0° | 154.1° |
| C6 | C5 | H10 | H9 | 121.8° | 123.9° |
| C4 | C3 | C2 | C1 | 68.4° | 67.3° |
| C4 | C3 | N1 | C6 | 7.1° | 1.0° |
| C4 | C3 | C2 | N1 | 116.5° | 117.7° |
| C4 | C3 | C2 | H2 | 121.5° | 121.2° |
| C4 | C3 | N1 | H2 | 119.7° | 119.6° |
| C4 | C3 | C2 | O2 | 166.4° | 52.7° |
| C4 | C3 | N1 | C7 | 160.0° | 123.3° |
| C4 | C3 | C2 | H1 | 49.6° | 172.8° |
| C3 | C4 | H7 | H8 | 121.7° | 123.1° |
| C3 | C4 | C5 | H10 | 142.8° | 82.5° |
| C3 | C4 | C5 | H9 | 95.9° | 153.7° |
| C2 | C1 | O1 | H5 | 119.3° | 119.9° |
| C2 | C1 | O1 | H4 | 119.3° | 120.0° |
| C1 | C2 | C3 | O2 | 125.3° | 120.0° |
| C1 | C2 | C3 | H1 | 118.0° | 119.9° |
| C1 | C2 | C3 | N1 | 48.1° | 175.0° |
| C1 | C2 | O2 | H1 | 116.9° | 120.0° |
| C1 | C2 | C3 | H2 | 170.1° | 53.9° |
| C2 | C1 | H5 | H4 | 122.0° | 120.1° |
| C2 | C1 | O1 | H3 | 180.0° | 180.0° |
| C1 | C2 | O2 | H6 | 180.0° | 60.0° |
| O1 | C1 | C2 | C3 | 101.2° | 175.0° |
| O1 | C1 | C2 | O2 | 22.9° | 65.0° |
| O1 | C1 | H5 | H4 | 122.0° | 120.0° |
| O1 | C1 | C2 | H1 | 141.0° | 55.1° |
| C6 | N1 | C3 | C2 | 112.1° | 120.3° |
| C6 | N1 | C3 | C7 | 167.2° | 122.3° |
| C6 | N1 | C7 | N2 | 176.9° | 120.9° |
| C6 | N1 | C7 | C10 | 2.9° | 59.1° |
| C6 | N1 | C3 | H2 | 126.9° | 118.6° |
| N1 | C6 | H11 | H12 | 121.2° | 122.2° |
| N1 | C6 | C5 | H10 | 138.7° | 81.1° |
| N1 | C6 | C5 | H9 | 100.1° | 155.1° |
| C2 | C3 | N1 | H2 | 121.0° | 121.0° |
| C3 | C2 | O2 | H1 | 115.3° | 120.0° |
| C2 | C3 | N1 | C7 | 80.7° | 117.4° |
| C3 | C2 | C1 | H5 | 18.1° | 65.1° |
| C3 | C2 | C1 | H4 | 139.5° | 55.0° |
| C2 | C3 | C4 | H7 | 19.5° | 144.5° |
| C2 | C3 | C4 | H8 | 140.6° | 21.5° |
| C3 | C2 | O2 | H6 | 52.1° | 60.0° |
| N1 | C3 | C2 | O2 | 77.2° | 65.0° |
| C3 | N1 | C7 | N2 | 11.3° | 0.1° |
| C3 | N1 | C7 | C10 | 168.5° | 180.0° |
| C3 | N1 | C6 | H11 | 112.0° | 94.8° |
| C3 | N1 | C6 | H12 | 127.2° | 143.0° |
| N1 | C3 | C2 | H1 | 166.1° | 55.0° |
| N1 | C3 | C4 | H7 | 138.4° | 96.1° |
| N1 | C3 | C4 | H8 | 100.4° | 140.9° |
| O2 | C2 | C3 | H2 | 44.9° | 174.0° |
| O2 | C2 | C1 | H5 | 142.2° | 54.9° |
| O2 | C2 | C1 | H4 | 96.4° | 175.0° |
| N1 | C7 | N2 | C10 | 179.8° | 180.0° |
| N1 | C7 | C10 | C11 | 0.8° | 0.0° |
| N1 | C7 | N2 | C8 | 179.5° | 180.0° |
| N1 | C7 | C10 | C9 | 179.4° | 180.0° |
| C7 | N1 | C3 | H2 | 40.3° | 3.7° |
| C7 | N1 | C6 | H11 | 55.5° | 27.6° |
| C7 | N1 | C6 | H12 | 65.4° | 94.6° |
| N2 | C7 | C10 | C11 | 179.4° | 180.0° |
| N2 | C7 | C10 | C9 | 0.8° | 0.0° |
| C7 | N2 | C8 | N3 | 0.2° | 0.1° |
| C7 | N2 | C8 | H13 | 179.8° | 180.0° |
| C7 | C10 | C11 | C9 | 178.7° | 180.0° |
| C7 | C10 | C11 | C12 | 179.7° | 180.0° |
| C10 | C7 | N2 | C8 | 0.7° | 0.1° |
| C7 | C10 | C9 | N4 | 179.8° | 180.0° |
| C7 | C10 | C9 | N3 | 0.5° | 0.0° |
| C7 | C10 | C11 | H14 | 0.3° | 0.1° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | N4 | 0.9° | 0.0° |
| C11 | C10 | C9 | N4 | 0.7° | 0.0° |
| C11 | C10 | C9 | N3 | 179.6° | 180.0° |
| C10 | C11 | C12 | H15 | 179.1° | 180.0° |
| C12 | C11 | C10 | C9 | 1.0° | 0.0° |
| C11 | C12 | N4 | H15 | 180.0° | 180.0° |
| C11 | C12 | N4 | C9 | 0.5° | 0.0° |
| C11 | C12 | N4 | H16 | 179.5° | 180.0° |
| N2 | C8 | N3 | H13 | 180.0° | 179.9° |
| N2 | C8 | N3 | C9 | 0.2° | 0.0° |
| C10 | C9 | N4 | C12 | 0.1° | 0.0° |
| C10 | C9 | N3 | C8 | 0.0° | 0.0° |
| C10 | C9 | N4 | N3 | 179.7° | 180.0° |
| C9 | C10 | C11 | H14 | 179.0° | 179.9° |
| C10 | C9 | N4 | H16 | 179.8° | 180.0° |
| C12 | N4 | C9 | H16 | 180.0° | 180.0° |
| C12 | N4 | C9 | N3 | 179.9° | 180.0° |
| N4 | C12 | C11 | H14 | 179.1° | 179.9° |
| C8 | N3 | C9 | N4 | 179.7° | 180.0° |
| C9 | N4 | C12 | H15 | 179.5° | 180.0° |
| C9 | N3 | C8 | H13 | 179.8° | 180.0° |
| N3 | C9 | N4 | H16 | 0.1° | 0.0° |
| H2 | C3 | C2 | H1 | 71.8° | 66.0° |
| H2 | C3 | C4 | H7 | 101.4° | 23.4° |
| H2 | C3 | C4 | H8 | 19.8° | 99.6° |
| H11 | C6 | C5 | H10 | 19.1° | 160.2° |
| H11 | C6 | C5 | H9 | 140.3° | 36.4° |
| H12 | C6 | C5 | H10 | 101.7° | 37.9° |
| H12 | C6 | C5 | H9 | 19.5° | 85.9° |
| H15 | C12 | C11 | H14 | 0.9° | 0.1° |
| H15 | C12 | N4 | H16 | 0.5° | 0.1° |
| H5 | C1 | C2 | H1 | 99.7° | 175.0° |
| H5 | C1 | O1 | H3 | 60.7° | 60.1° |
| H4 | C1 | C2 | H1 | 21.7° | 64.9° |
| H4 | C1 | O1 | H3 | 60.7° | 59.9° |
| H1 | C2 | O2 | H6 | 63.1° | 180.0° |
| H7 | C4 | C5 | H10 | 97.7° | 159.2° |
| H7 | C4 | C5 | H9 | 23.5° | 35.4° |
| H8 | C4 | C5 | H10 | 23.4° | 36.1° |
| H8 | C4 | C5 | H9 | 144.6° | 87.7° |
