A1A9L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.54Å | 1.53Å | |
| C5 | C4 | sing | 1.55Å | 1.53Å | |
| O1 | C1 | sing | 1.43Å | 1.37Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C6 | O2 | sing | 1.43Å | 1.40Å | |
| C4 | C7 | sing | 1.55Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | O2 | sing | 1.44Å | 1.39Å | |
| N1 | C8 | sing | 1.38Å | 1.36Å | |
| C8 | C11 | doub | 1.40Å | 1.45Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.45Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.37Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.31Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 104.1° | 102.3° |
| C5 | C6 | O2 | 107.5° | 107.6° |
| C5 | C6 | H11 | 110.0° | 109.8° |
| C5 | C6 | H10 | 110.0° | 109.9° |
| C6 | C5 | H9 | 110.8° | 110.8° |
| C6 | C5 | H8 | 110.8° | 110.9° |
| C5 | C4 | C3 | 114.7° | 111.1° |
| C5 | C4 | C7 | 100.1° | 100.9° |
| C5 | C4 | H2 | 109.2° | 111.1° |
| C4 | C5 | H9 | 110.8° | 110.8° |
| C4 | C5 | H8 | 110.8° | 110.8° |
| O1 | C1 | C2 | 111.1° | 109.5° |
| O1 | C1 | H5 | 109.1° | 109.5° |
| O1 | C1 | H4 | 109.0° | 109.5° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| C4 | C3 | C2 | 113.1° | 109.5° |
| C3 | C4 | C7 | 114.4° | 111.1° |
| C4 | C3 | H6 | 108.6° | 109.4° |
| C4 | C3 | H7 | 108.5° | 109.5° |
| C3 | C4 | H2 | 109.0° | 111.0° |
| C3 | C2 | C1 | 112.5° | 109.5° |
| C3 | C2 | N1 | 112.3° | 109.4° |
| C2 | C3 | H6 | 108.6° | 109.5° |
| C2 | C3 | H7 | 108.6° | 109.5° |
| C3 | C2 | H1 | 107.7° | 109.5° |
| C1 | C2 | N1 | 108.0° | 109.5° |
| C2 | C1 | H5 | 109.0° | 109.5° |
| C2 | C1 | H4 | 109.1° | 109.5° |
| C1 | C2 | H1 | 107.4° | 109.5° |
| C6 | O2 | C7 | 110.5° | 110.0° |
| O2 | C6 | H11 | 110.0° | 109.8° |
| O2 | C6 | H10 | 110.0° | 109.8° |
| C4 | C7 | O2 | 107.7° | 105.1° |
| C7 | C4 | H2 | 109.1° | 111.1° |
| C4 | C7 | H13 | 109.9° | 110.3° |
| C4 | C7 | H12 | 109.9° | 110.3° |
| C2 | N1 | C8 | 130.0° | 120.0° |
| N1 | C2 | H1 | 108.7° | 109.5° |
| C2 | N1 | H14 | 104.1° | 120.1° |
| O2 | C7 | H13 | 109.9° | 110.3° |
| O2 | C7 | H12 | 109.9° | 110.3° |
| N1 | C8 | C11 | 121.9° | 120.8° |
| N1 | C8 | N2 | 120.0° | 120.8° |
| C8 | N1 | H14 | 104.1° | 120.0° |
| C11 | C8 | N2 | 118.1° | 118.4° |
| C8 | C11 | C12 | 139.2° | 135.1° |
| C8 | C11 | C10 | 116.3° | 118.7° |
| C8 | N2 | C9 | 118.1° | 121.0° |
| C11 | C12 | C13 | 108.9° | 106.8° |
| C12 | C11 | C10 | 104.4° | 106.2° |
| C11 | C12 | H16 | 125.6° | 126.6° |
| C12 | C13 | N4 | 107.8° | 109.8° |
| C13 | C12 | H16 | 125.6° | 126.6° |
| C12 | C13 | H17 | 126.1° | 125.1° |
| C11 | C10 | N4 | 109.1° | 107.2° |
| C11 | C10 | N3 | 124.7° | 118.5° |
| N2 | C9 | N3 | 128.5° | 122.8° |
| N2 | C9 | H15 | 115.8° | 118.6° |
| C13 | N4 | C10 | 109.8° | 110.0° |
| N4 | C13 | H17 | 126.1° | 125.1° |
| C13 | N4 | H18 | 125.1° | 125.0° |
| C9 | N3 | C10 | 114.3° | 120.7° |
| N3 | C9 | H15 | 115.8° | 118.6° |
| N4 | C10 | N3 | 126.2° | 134.3° |
| C10 | N4 | H18 | 125.1° | 125.0° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H11 | C6 | H10 | 109.5° | 109.9° |
| H5 | C1 | H4 | 109.5° | 109.4° |
| H9 | C5 | H8 | 109.5° | 110.9° |
| H13 | C7 | H12 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H9 | 119.1° | 118.2° |
| C6 | C5 | C4 | H8 | 119.1° | 118.2° |
| C6 | C5 | C4 | C3 | 151.2° | 152.0° |
| C5 | C6 | O2 | H11 | 119.7° | 119.5° |
| C5 | C6 | O2 | H10 | 119.7° | 119.6° |
| C6 | C5 | C4 | C7 | 28.3° | 34.1° |
| C5 | C6 | O2 | C7 | 2.4° | 1.8° |
| C5 | C6 | H11 | H10 | 120.9° | 121.0° |
| C6 | C5 | C4 | H2 | 86.2° | 83.8° |
| C6 | C5 | H9 | H8 | 122.5° | 123.6° |
| C5 | C4 | C3 | C7 | 114.9° | 111.5° |
| C5 | C4 | C3 | H2 | 122.7° | 124.2° |
| C5 | C4 | C3 | C2 | 172.2° | 178.0° |
| C4 | C5 | C6 | O2 | 17.6° | 21.3° |
| C5 | C4 | C7 | H2 | 114.5° | 117.9° |
| C5 | C4 | C7 | O2 | 31.2° | 36.4° |
| C5 | C4 | C3 | H6 | 67.2° | 62.0° |
| C5 | C4 | C3 | H7 | 51.7° | 58.0° |
| C4 | C5 | C6 | H11 | 102.0° | 98.1° |
| C4 | C5 | C6 | H10 | 137.3° | 140.9° |
| C4 | C5 | H9 | H8 | 122.5° | 123.5° |
| C5 | C4 | C7 | H13 | 88.5° | 82.5° |
| C5 | C4 | C7 | H12 | 150.9° | 155.3° |
| O1 | C1 | C2 | C3 | 64.6° | 55.0° |
| O1 | C1 | C2 | H5 | 120.3° | 120.0° |
| O1 | C1 | C2 | H4 | 120.2° | 120.0° |
| O1 | C1 | C2 | N1 | 170.9° | 65.0° |
| O1 | C1 | H5 | H4 | 119.2° | 120.0° |
| O1 | C1 | C2 | H1 | 53.7° | 175.0° |
| C4 | C3 | C2 | H6 | 120.5° | 120.0° |
| C4 | C3 | C2 | H7 | 120.5° | 120.0° |
| C4 | C3 | C2 | C1 | 161.5° | 175.0° |
| C3 | C4 | C7 | H2 | 122.3° | 124.2° |
| C4 | C3 | C2 | N1 | 39.3° | 65.0° |
| C3 | C4 | C7 | O2 | 154.4° | 154.4° |
| C4 | C3 | H6 | H7 | 118.3° | 120.0° |
| C4 | C3 | C2 | H1 | 80.3° | 55.0° |
| C3 | C4 | C5 | H9 | 32.1° | 33.8° |
| C3 | C4 | C5 | H8 | 89.6° | 89.7° |
| C3 | C4 | C7 | H13 | 34.7° | 35.4° |
| C3 | C4 | C7 | H12 | 85.9° | 86.7° |
| C3 | C2 | C1 | N1 | 124.5° | 120.0° |
| C3 | C2 | C1 | H1 | 118.3° | 120.0° |
| C2 | C3 | C4 | C7 | 72.9° | 66.5° |
| C3 | C2 | N1 | H1 | 119.0° | 120.0° |
| C3 | C2 | N1 | C8 | 119.9° | 155.0° |
| C2 | C3 | H6 | H7 | 118.4° | 120.0° |
| C3 | C2 | C1 | H5 | 175.1° | 175.0° |
| C3 | C2 | C1 | H4 | 55.6° | 65.0° |
| C2 | C3 | C4 | H2 | 49.5° | 57.8° |
| C3 | C2 | N1 | H14 | 117.5° | 25.0° |
| C1 | C2 | N1 | H1 | 116.3° | 120.0° |
| C1 | C2 | N1 | C8 | 115.4° | 85.0° |
| C1 | C2 | C3 | H6 | 78.0° | 65.0° |
| C1 | C2 | C3 | H7 | 41.0° | 55.0° |
| C2 | C1 | H5 | H4 | 119.2° | 120.0° |
| C1 | C2 | N1 | H14 | 7.2° | 94.9° |
| C2 | C1 | O1 | H3 | 180.0° | 180.0° |
| C6 | O2 | C7 | C4 | 21.8° | 24.5° |
| O2 | C6 | H11 | H10 | 120.9° | 120.9° |
| O2 | C6 | C5 | H9 | 101.5° | 96.9° |
| O2 | C6 | C5 | H8 | 136.8° | 139.5° |
| C6 | O2 | C7 | H13 | 97.9° | 94.4° |
| C6 | O2 | C7 | H12 | 141.5° | 143.3° |
| C4 | C7 | O2 | H13 | 119.7° | 118.9° |
| C4 | C7 | O2 | H12 | 119.7° | 118.9° |
| C7 | C4 | C3 | H6 | 47.7° | 173.6° |
| C7 | C4 | C3 | H7 | 166.6° | 53.5° |
| C7 | C4 | C5 | H9 | 90.9° | 84.1° |
| C7 | C4 | C5 | H8 | 147.4° | 152.4° |
| C4 | C7 | H13 | H12 | 120.8° | 122.1° |
| C2 | N1 | C8 | H14 | 122.7° | 179.9° |
| C2 | N1 | C8 | C11 | 175.6° | 180.0° |
| C2 | N1 | C8 | N2 | 4.7° | 0.0° |
| N1 | C2 | C3 | H6 | 159.9° | 55.0° |
| N1 | C2 | C3 | H7 | 81.2° | 175.0° |
| N1 | C2 | C1 | H5 | 50.6° | 55.0° |
| N1 | C2 | C1 | H4 | 68.9° | 175.0° |
| C7 | O2 | C6 | H11 | 122.1° | 121.3° |
| C7 | O2 | C6 | H10 | 117.2° | 117.8° |
| O2 | C7 | C4 | H2 | 83.3° | 81.5° |
| O2 | C7 | H13 | H12 | 120.8° | 122.2° |
| N1 | C8 | C11 | N2 | 179.7° | 179.9° |
| N1 | C8 | C11 | C12 | 0.8° | 0.1° |
| N1 | C8 | C11 | C10 | 179.9° | 180.0° |
| N1 | C8 | N2 | C9 | 180.0° | 180.0° |
| C8 | N1 | C2 | H1 | 0.9° | 35.0° |
| C8 | C11 | C12 | C10 | 179.1° | 179.9° |
| C8 | C11 | C12 | C13 | 179.7° | 179.9° |
| C11 | C8 | N2 | C9 | 0.2° | 0.0° |
| C8 | C11 | C10 | N4 | 179.4° | 180.0° |
| C8 | C11 | C10 | N3 | 0.7° | 0.1° |
| C8 | C11 | C12 | H16 | 0.3° | 0.1° |
| C11 | C8 | N1 | H14 | 52.9° | 0.0° |
| N2 | C8 | C11 | C12 | 179.5° | 180.0° |
| N2 | C8 | C11 | C10 | 0.4° | 0.1° |
| C8 | N2 | C9 | N3 | 0.3° | 0.0° |
| C8 | N2 | C9 | H15 | 179.7° | 179.9° |
| N2 | C8 | N1 | H14 | 127.4° | 179.9° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | N4 | 0.9° | 0.0° |
| C12 | C11 | C10 | N4 | 0.0° | 0.0° |
| C12 | C11 | C10 | N3 | 180.0° | 180.0° |
| C11 | C12 | C13 | H17 | 179.2° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C13 | N4 | H17 | 180.0° | 179.9° |
| C12 | C13 | N4 | C10 | 0.9° | 0.1° |
| C12 | C13 | N4 | H18 | 179.2° | 180.0° |
| C11 | C10 | N4 | C13 | 0.5° | 0.1° |
| C11 | C10 | N3 | C9 | 0.7° | 0.0° |
| C11 | C10 | N4 | N3 | 180.0° | 180.0° |
| C10 | C11 | C12 | H16 | 179.4° | 180.0° |
| C11 | C10 | N4 | H18 | 179.5° | 180.0° |
| N2 | C9 | N3 | H15 | 180.0° | 179.9° |
| N2 | C9 | N3 | C10 | 0.5° | 0.1° |
| C13 | N4 | C10 | H18 | 180.0° | 179.9° |
| C13 | N4 | C10 | N3 | 179.4° | 180.0° |
| N4 | C13 | C12 | H16 | 179.1° | 180.0° |
| C9 | N3 | C10 | N4 | 179.3° | 179.9° |
| C10 | N4 | C13 | H17 | 179.1° | 179.9° |
| C10 | N3 | C9 | H15 | 179.5° | 179.9° |
| N3 | C10 | N4 | H18 | 0.5° | 0.0° |
| H6 | C3 | C2 | H1 | 40.2° | 175.0° |
| H6 | C3 | C4 | H2 | 170.0° | 62.2° |
| H7 | C3 | C2 | H1 | 159.2° | 65.0° |
| H7 | C3 | C4 | H2 | 71.0° | 177.8° |
| H11 | C6 | C5 | H9 | 138.8° | 143.6° |
| H11 | C6 | C5 | H8 | 17.1° | 20.0° |
| H10 | C6 | C5 | H9 | 18.2° | 22.7° |
| H10 | C6 | C5 | H8 | 103.5° | 100.9° |
| H16 | C12 | C13 | H17 | 0.9° | 0.1° |
| H5 | C1 | C2 | H1 | 66.5° | 65.0° |
| H5 | C1 | O1 | H3 | 59.7° | 60.0° |
| H4 | C1 | C2 | H1 | 174.0° | 55.0° |
| H4 | C1 | O1 | H3 | 59.8° | 60.0° |
| H17 | C13 | N4 | H18 | 0.8° | 0.1° |
| H1 | C2 | N1 | H14 | 123.5° | 145.0° |
| H2 | C4 | C5 | H9 | 154.7° | 158.0° |
| H2 | C4 | C5 | H8 | 32.9° | 34.4° |
| H2 | C4 | C7 | H13 | 157.0° | 159.6° |
| H2 | C4 | C7 | H12 | 36.4° | 37.4° |
