A1A6X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O3 | sing | 1.45Å | 1.41Å | |
| C13 | C12 | sing | 1.54Å | 1.52Å | |
| O3 | C4 | sing | 1.43Å | 1.40Å | |
| C12 | O2 | sing | 1.44Å | 1.42Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C3 | C2 | sing | 1.55Å | 1.56Å | |
| C4 | O2 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | N1 | sing | 1.48Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.61Å | |
| C2 | N1 | sing | 1.49Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| N1 | C6 | sing | 1.38Å | 1.41Å | |
| C6 | C9 | doub | 1.40Å | 1.44Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.37Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.42Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.41Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C13 | C12 | 102.7° | 103.0° |
| C13 | O3 | C4 | 109.6° | 103.2° |
| O3 | C13 | H16 | 111.1° | 110.7° |
| O3 | C13 | H15 | 111.1° | 110.7° |
| C13 | C12 | O2 | 102.3° | 105.1° |
| C13 | C12 | H14 | 111.2° | 110.3° |
| C13 | C12 | H13 | 111.2° | 110.4° |
| C12 | C13 | H16 | 111.1° | 110.7° |
| C12 | C13 | H15 | 111.1° | 110.7° |
| O3 | C4 | C3 | 113.9° | 110.6° |
| O3 | C4 | O2 | 105.2° | 107.4° |
| O3 | C4 | C5 | 114.2° | 110.9° |
| C12 | O2 | C4 | 111.3° | 106.8° |
| O2 | C12 | H14 | 111.2° | 110.3° |
| O2 | C12 | H13 | 111.3° | 110.3° |
| C4 | C3 | C2 | 104.5° | 102.7° |
| C3 | C4 | O2 | 113.6° | 110.9° |
| C3 | C4 | C5 | 101.7° | 105.9° |
| C4 | C3 | H5 | 110.7° | 110.7° |
| C4 | C3 | H6 | 110.7° | 110.8° |
| C3 | C2 | C1 | 108.9° | 110.7° |
| C3 | C2 | N1 | 104.4° | 103.3° |
| C2 | C3 | H5 | 110.7° | 110.8° |
| C2 | C3 | H6 | 110.7° | 110.7° |
| C3 | C2 | H1 | 110.4° | 110.7° |
| O2 | C4 | C5 | 108.4° | 111.3° |
| C4 | C5 | N1 | 105.5° | 106.8° |
| C4 | C5 | H7 | 110.5° | 110.0° |
| C4 | C5 | H8 | 110.4° | 110.0° |
| C5 | N1 | C2 | 109.1° | 105.8° |
| C5 | N1 | C6 | 121.6° | 111.0° |
| N1 | C5 | H7 | 110.4° | 110.1° |
| N1 | C5 | H8 | 110.5° | 110.0° |
| C1 | C2 | N1 | 112.1° | 110.6° |
| C2 | C1 | O1 | 111.6° | 109.5° |
| C2 | C1 | H4 | 108.9° | 109.4° |
| C2 | C1 | H3 | 108.9° | 109.4° |
| C1 | C2 | H1 | 109.8° | 110.6° |
| C2 | N1 | C6 | 129.3° | 111.0° |
| N1 | C2 | H1 | 111.1° | 110.8° |
| O1 | C1 | H4 | 108.9° | 109.5° |
| O1 | C1 | H3 | 108.9° | 109.5° |
| C1 | O1 | H2 | 109.5° | 113.9° |
| N1 | C6 | C9 | 122.8° | 120.8° |
| N1 | C6 | N2 | 118.1° | 120.9° |
| C9 | C6 | N2 | 119.1° | 118.3° |
| C6 | C9 | C10 | 142.0° | 135.1° |
| C6 | C9 | C8 | 114.8° | 118.7° |
| C6 | N2 | C7 | 119.2° | 121.1° |
| C9 | C10 | C11 | 109.7° | 106.8° |
| C10 | C9 | C8 | 103.2° | 106.2° |
| C9 | C10 | H10 | 125.1° | 126.6° |
| C10 | C11 | N4 | 110.1° | 109.8° |
| C11 | C10 | H10 | 125.2° | 126.6° |
| C10 | C11 | H11 | 124.9° | 125.1° |
| C9 | C8 | N4 | 113.4° | 107.1° |
| C9 | C8 | N3 | 126.9° | 118.5° |
| N2 | C7 | N3 | 127.2° | 122.7° |
| N2 | C7 | H9 | 116.4° | 118.6° |
| C11 | N4 | C8 | 103.6° | 110.1° |
| N4 | C11 | H11 | 124.9° | 125.1° |
| C11 | N4 | H12 | 128.2° | 125.0° |
| N4 | C8 | N3 | 119.7° | 134.3° |
| C8 | N4 | H12 | 128.2° | 125.0° |
| C8 | N3 | C7 | 112.7° | 120.7° |
| N3 | C7 | H9 | 116.4° | 118.6° |
| H5 | C3 | H6 | 109.4° | 110.8° |
| H14 | C12 | H13 | 109.4° | 110.3° |
| H4 | C1 | H3 | 109.4° | 109.5° |
| H16 | C13 | H15 | 109.5° | 110.8° |
| H7 | C5 | H8 | 109.4° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C13 | C12 | H16 | 118.9° | 118.4° |
| O3 | C13 | C12 | H15 | 118.9° | 118.4° |
| O3 | C13 | C12 | O2 | 27.0° | 21.6° |
| C13 | O3 | C4 | C3 | 145.0° | 83.1° |
| C13 | O3 | C4 | O2 | 20.0° | 38.0° |
| C13 | O3 | C4 | C5 | 98.8° | 159.7° |
| O3 | C13 | C12 | H14 | 145.9° | 97.2° |
| O3 | C13 | C12 | H13 | 91.8° | 140.6° |
| O3 | C13 | H16 | H15 | 123.2° | 123.2° |
| C12 | C13 | O3 | C4 | 29.6° | 35.5° |
| C13 | C12 | O2 | H14 | 118.8° | 118.9° |
| C13 | C12 | O2 | H13 | 118.9° | 119.0° |
| C13 | C12 | O2 | C4 | 16.4° | 0.9° |
| C13 | C12 | H14 | H13 | 123.3° | 122.2° |
| C12 | C13 | H16 | H15 | 123.1° | 123.3° |
| O3 | C4 | O2 | C12 | 1.0° | 23.9° |
| O3 | C4 | C3 | O2 | 120.4° | 119.0° |
| O3 | C4 | C3 | C5 | 123.3° | 120.2° |
| O3 | C4 | C3 | C2 | 159.3° | 98.6° |
| O3 | C4 | O2 | C5 | 122.6° | 121.5° |
| O3 | C4 | C5 | N1 | 160.4° | 121.4° |
| O3 | C4 | C3 | H5 | 81.5° | 19.7° |
| O3 | C4 | C3 | H6 | 40.1° | 143.1° |
| C4 | O3 | C13 | H16 | 89.3° | 82.8° |
| C4 | O3 | C13 | H15 | 148.5° | 153.9° |
| O3 | C4 | C5 | H7 | 41.0° | 2.0° |
| O3 | C4 | C5 | H8 | 80.2° | 119.3° |
| C12 | O2 | C4 | C3 | 126.2° | 97.0° |
| C12 | O2 | C4 | C5 | 121.6° | 145.4° |
| O2 | C12 | H14 | H13 | 123.3° | 122.2° |
| O2 | C12 | C13 | H16 | 91.9° | 96.7° |
| O2 | C12 | C13 | H15 | 146.0° | 140.0° |
| C4 | C3 | C2 | H5 | 119.2° | 118.3° |
| C4 | C3 | C2 | H6 | 119.2° | 118.3° |
| C3 | C4 | O2 | C5 | 112.2° | 117.6° |
| C3 | C4 | C5 | N1 | 37.3° | 1.4° |
| C4 | C3 | C2 | C1 | 97.8° | 155.3° |
| C4 | C3 | C2 | N1 | 22.1° | 36.8° |
| C4 | C3 | H5 | H6 | 122.3° | 123.4° |
| C4 | C3 | C2 | H1 | 141.7° | 81.8° |
| C3 | C4 | C5 | H7 | 82.1° | 118.0° |
| C3 | C4 | C5 | H8 | 156.7° | 120.7° |
| C2 | C3 | C4 | O2 | 80.3° | 142.4° |
| C2 | C3 | C4 | C5 | 36.0° | 21.6° |
| C3 | C2 | N1 | C5 | 1.3° | 38.8° |
| C3 | C2 | C1 | N1 | 115.0° | 113.9° |
| C3 | C2 | C1 | H1 | 121.0° | 123.0° |
| C3 | C2 | N1 | H1 | 119.0° | 118.5° |
| C3 | C2 | C1 | O1 | 158.9° | 175.0° |
| C3 | C2 | N1 | C6 | 177.2° | 159.3° |
| C2 | C3 | H5 | H6 | 122.3° | 123.3° |
| C3 | C2 | C1 | H4 | 80.8° | 65.0° |
| C3 | C2 | C1 | H3 | 38.5° | 55.0° |
| O2 | C4 | C5 | N1 | 82.6° | 119.2° |
| O2 | C4 | C3 | H5 | 39.0° | 99.4° |
| O2 | C4 | C3 | H6 | 160.5° | 24.0° |
| C4 | O2 | C12 | H14 | 135.2° | 119.8° |
| C4 | O2 | C12 | H13 | 102.5° | 118.1° |
| O2 | C4 | C5 | H7 | 158.0° | 121.4° |
| O2 | C4 | C5 | H8 | 36.8° | 0.2° |
| C4 | C5 | N1 | H7 | 119.4° | 119.3° |
| C4 | C5 | N1 | H8 | 119.4° | 119.3° |
| C4 | C5 | N1 | C2 | 24.3° | 25.2° |
| C4 | C5 | N1 | C6 | 154.3° | 145.7° |
| C5 | C4 | C3 | H5 | 155.2° | 139.9° |
| C5 | C4 | C3 | H6 | 83.3° | 96.7° |
| C4 | C5 | H7 | H8 | 121.8° | 121.3° |
| C5 | N1 | C2 | C1 | 119.0° | 157.3° |
| C5 | N1 | C2 | C6 | 178.5° | 120.5° |
| C5 | N1 | C6 | C9 | 24.4° | 62.6° |
| C5 | N1 | C6 | N2 | 155.5° | 117.4° |
| C5 | N1 | C2 | H1 | 117.8° | 79.8° |
| N1 | C5 | H7 | H8 | 121.8° | 121.4° |
| C1 | C2 | N1 | H1 | 123.3° | 123.0° |
| C2 | C1 | O1 | H4 | 120.4° | 119.9° |
| C2 | C1 | O1 | H3 | 120.3° | 120.0° |
| C1 | C2 | N1 | C6 | 59.5° | 82.3° |
| C1 | C2 | C3 | H5 | 21.5° | 86.4° |
| C1 | C2 | C3 | H6 | 143.0° | 37.0° |
| C2 | C1 | H4 | H3 | 119.0° | 119.9° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| N1 | C2 | C1 | O1 | 86.1° | 71.1° |
| C2 | N1 | C6 | C9 | 157.3° | 180.0° |
| C2 | N1 | C6 | N2 | 22.8° | 0.0° |
| N1 | C2 | C3 | H5 | 141.4° | 155.1° |
| N1 | C2 | C3 | H6 | 97.1° | 81.5° |
| N1 | C2 | C1 | H4 | 34.2° | 48.9° |
| N1 | C2 | C1 | H3 | 153.5° | 168.9° |
| C2 | N1 | C5 | H7 | 95.1° | 94.2° |
| C2 | N1 | C5 | H8 | 143.7° | 144.5° |
| O1 | C1 | H4 | H3 | 119.0° | 120.1° |
| O1 | C1 | C2 | H1 | 37.9° | 52.0° |
| N1 | C6 | C9 | N2 | 179.9° | 180.0° |
| N1 | C6 | C9 | C10 | 1.1° | 0.1° |
| N1 | C6 | C9 | C8 | 179.8° | 180.0° |
| N1 | C6 | N2 | C7 | 179.7° | 180.0° |
| C6 | N1 | C2 | H1 | 63.8° | 40.7° |
| C6 | N1 | C5 | H7 | 86.3° | 26.3° |
| C6 | N1 | C5 | H8 | 34.9° | 95.0° |
| C6 | C9 | C10 | C8 | 179.2° | 179.9° |
| C6 | C9 | C10 | C11 | 179.2° | 180.0° |
| C9 | C6 | N2 | C7 | 0.2° | 0.0° |
| C6 | C9 | C8 | N4 | 179.5° | 180.0° |
| C6 | C9 | C8 | N3 | 0.3° | 0.1° |
| C6 | C9 | C10 | H10 | 0.7° | 0.0° |
| N2 | C6 | C9 | C10 | 179.1° | 179.9° |
| N2 | C6 | C9 | C8 | 0.0° | 0.0° |
| C6 | N2 | C7 | N3 | 0.1° | 0.0° |
| C6 | N2 | C7 | H9 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N4 | 0.1° | 0.0° |
| C10 | C9 | C8 | N4 | 0.1° | 0.1° |
| C10 | C9 | C8 | N3 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | C11 | N4 | H11 | 180.0° | 179.9° |
| C10 | C11 | N4 | C8 | 0.0° | 0.0° |
| C10 | C11 | N4 | H12 | 180.0° | 180.0° |
| C9 | C8 | N4 | C11 | 0.0° | 0.0° |
| C9 | C8 | N4 | N3 | 179.8° | 179.9° |
| C9 | C8 | N3 | C7 | 0.4° | 0.1° |
| C8 | C9 | C10 | H10 | 179.9° | 179.9° |
| C9 | C8 | N4 | H12 | 180.0° | 180.0° |
| N2 | C7 | N3 | C8 | 0.2° | 0.1° |
| N2 | C7 | N3 | H9 | 180.0° | 180.0° |
| C11 | N4 | C8 | H12 | 180.0° | 179.9° |
| C11 | N4 | C8 | N3 | 179.8° | 179.9° |
| N4 | C11 | C10 | H10 | 179.9° | 180.0° |
| N4 | C8 | N3 | C7 | 179.4° | 180.0° |
| C8 | N4 | C11 | H11 | 180.0° | 179.9° |
| C8 | N3 | C7 | H9 | 179.8° | 179.9° |
| N3 | C8 | N4 | H12 | 0.2° | 0.1° |
| H5 | C3 | C2 | H1 | 99.1° | 36.5° |
| H6 | C3 | C2 | H1 | 22.5° | 159.9° |
| H14 | C12 | C13 | H16 | 27.0° | 144.4° |
| H14 | C12 | C13 | H15 | 95.1° | 21.1° |
| H13 | C12 | C13 | H16 | 149.2° | 22.2° |
| H13 | C12 | C13 | H15 | 27.1° | 101.0° |
| H4 | C1 | C2 | H1 | 158.3° | 172.0° |
| H4 | C1 | O1 | H2 | 59.6° | 60.0° |
| H3 | C1 | C2 | H1 | 82.4° | 68.0° |
| H3 | C1 | O1 | H2 | 59.7° | 60.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H11 | C11 | N4 | H12 | 0.0° | 0.0° |
