A1A9I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.54Å | 1.51Å | |
| C6 | C7 | sing | 1.54Å | 1.52Å | |
| C5 | C4 | sing | 1.54Å | 1.55Å | |
| C7 | O2 | sing | 1.45Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| O1 | C1 | sing | 1.43Å | 1.40Å | |
| O2 | C4 | sing | 1.44Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C8 | sing | 1.38Å | 1.38Å | |
| C8 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.38Å | 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 |
| C10 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | 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 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | 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) |
| C5 | C6 | C7 | 104.7° | 104.1° |
| C6 | C5 | C4 | 106.6° | 104.1° |
| C5 | C6 | H10 | 110.6° | 110.6° |
| C5 | C6 | H11 | 110.7° | 110.5° |
| C6 | C5 | H8 | 110.2° | 110.5° |
| C6 | C5 | H9 | 110.2° | 110.5° |
| C6 | C7 | O2 | 109.5° | 104.8° |
| C7 | C6 | H10 | 110.7° | 110.5° |
| C7 | C6 | H11 | 110.7° | 110.5° |
| C6 | C7 | H12 | 109.5° | 110.4° |
| C6 | C7 | H13 | 109.5° | 110.4° |
| C5 | C4 | C3 | 112.6° | 110.4° |
| C5 | C4 | O2 | 106.9° | 104.8° |
| C5 | C4 | H2 | 108.9° | 110.4° |
| C4 | C5 | H8 | 110.2° | 110.5° |
| C4 | C5 | H9 | 110.2° | 110.5° |
| C7 | O2 | C4 | 112.3° | 105.2° |
| O2 | C7 | H12 | 109.5° | 110.3° |
| O2 | C7 | H13 | 109.5° | 110.3° |
| C4 | C3 | C2 | 115.8° | 109.5° |
| C3 | C4 | O2 | 108.7° | 110.3° |
| C4 | C3 | H6 | 107.9° | 109.4° |
| C4 | C3 | H7 | 107.9° | 109.5° |
| C3 | C4 | H2 | 108.9° | 110.3° |
| C3 | C2 | C1 | 108.2° | 109.5° |
| C3 | C2 | N1 | 110.9° | 109.5° |
| C2 | C3 | H6 | 107.9° | 109.4° |
| C2 | C3 | H7 | 107.9° | 109.5° |
| C3 | C2 | H1 | 109.5° | 109.5° |
| O1 | C1 | C2 | 106.9° | 109.4° |
| O1 | C1 | H5 | 110.1° | 109.5° |
| O1 | C1 | H4 | 110.1° | 109.4° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| O2 | C4 | H2 | 110.8° | 110.5° |
| C1 | C2 | N1 | 108.7° | 109.5° |
| C2 | C1 | H5 | 110.1° | 109.5° |
| C2 | C1 | H4 | 110.1° | 109.5° |
| C1 | C2 | H1 | 109.1° | 109.4° |
| C2 | N1 | C8 | 126.6° | 120.0° |
| N1 | C2 | H1 | 110.4° | 109.5° |
| C2 | N1 | H14 | 105.0° | 120.0° |
| N1 | C8 | C11 | 123.8° | 120.9° |
| N1 | C8 | N2 | 117.0° | 120.9° |
| C8 | N1 | H14 | 105.0° | 120.0° |
| C11 | C8 | N2 | 119.3° | 118.3° |
| C8 | C11 | C12 | 140.1° | 135.1° |
| C8 | C11 | C10 | 115.1° | 118.7° |
| C8 | N2 | C9 | 118.3° | 121.0° |
| C11 | C12 | C13 | 108.1° | 106.8° |
| C12 | C11 | C10 | 104.8° | 106.2° |
| C11 | C12 | H16 | 125.9° | 126.6° |
| C12 | C13 | N4 | 108.8° | 109.8° |
| C13 | C12 | H16 | 126.0° | 126.6° |
| C12 | C13 | H17 | 125.6° | 125.0° |
| C11 | C10 | N4 | 109.4° | 107.1° |
| C11 | C10 | N3 | 126.7° | 118.6° |
| N2 | C9 | N3 | 128.2° | 122.7° |
| N2 | C9 | H15 | 115.9° | 118.6° |
| C13 | N4 | C10 | 108.9° | 110.1° |
| N4 | C13 | H17 | 125.6° | 125.1° |
| C13 | N4 | H18 | 125.6° | 125.0° |
| N4 | C10 | N3 | 123.9° | 134.3° |
| C10 | N4 | H18 | 125.6° | 124.9° |
| C10 | N3 | C9 | 112.3° | 120.7° |
| N3 | C9 | H15 | 115.9° | 118.7° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 110.5° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.4° | 110.6° |
| H12 | C7 | H13 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H10 | 119.2° | 118.7° |
| C5 | C6 | C7 | H11 | 119.3° | 118.7° |
| C6 | C5 | C4 | H8 | 119.6° | 118.7° |
| C6 | C5 | C4 | H9 | 119.6° | 118.6° |
| C5 | C6 | C7 | O2 | 0.2° | 24.0° |
| C6 | C5 | C4 | C3 | 121.4° | 142.8° |
| C6 | C5 | C4 | O2 | 2.1° | 24.0° |
| C5 | C6 | H10 | H11 | 122.2° | 122.7° |
| C6 | C5 | C4 | H2 | 117.7° | 95.0° |
| C6 | C5 | H8 | H9 | 121.3° | 122.7° |
| C5 | C6 | C7 | H12 | 120.2° | 94.8° |
| C5 | C6 | C7 | H13 | 119.7° | 142.7° |
| C7 | C6 | C5 | C4 | 1.4° | 0.0° |
| C6 | C7 | O2 | H12 | 120.0° | 118.8° |
| C6 | C7 | O2 | H13 | 120.0° | 118.8° |
| C6 | C7 | O2 | C4 | 1.2° | 40.5° |
| C7 | C6 | H10 | H11 | 122.2° | 122.6° |
| C7 | C6 | C5 | H8 | 118.2° | 118.7° |
| C7 | C6 | C5 | H9 | 120.9° | 118.6° |
| C6 | C7 | H12 | H13 | 120.0° | 122.4° |
| C5 | C4 | O2 | C7 | 2.0° | 40.5° |
| C5 | C4 | C3 | O2 | 118.3° | 115.4° |
| C5 | C4 | C3 | H2 | 120.9° | 122.3° |
| C5 | C4 | C3 | C2 | 143.7° | 176.5° |
| C5 | C4 | O2 | H2 | 118.5° | 118.9° |
| C5 | C4 | C3 | H6 | 95.4° | 56.6° |
| C5 | C4 | C3 | H7 | 22.8° | 63.4° |
| C4 | C5 | C6 | H10 | 117.9° | 118.6° |
| C4 | C5 | C6 | H11 | 120.6° | 118.7° |
| C4 | C5 | H8 | H9 | 121.3° | 122.6° |
| C7 | O2 | C4 | C3 | 123.8° | 159.3° |
| O2 | C7 | C6 | H10 | 119.0° | 142.7° |
| O2 | C7 | C6 | H11 | 119.5° | 94.7° |
| C7 | O2 | C4 | H2 | 116.5° | 78.4° |
| O2 | C7 | H12 | H13 | 120.0° | 122.2° |
| C4 | C3 | C2 | H6 | 120.9° | 119.9° |
| C4 | C3 | C2 | H7 | 120.9° | 120.1° |
| C3 | C4 | O2 | H2 | 119.7° | 122.2° |
| C4 | C3 | C2 | C1 | 180.0° | 175.0° |
| C4 | C3 | C2 | N1 | 60.9° | 64.9° |
| C4 | C3 | H6 | H7 | 117.1° | 120.1° |
| C4 | C3 | C2 | H1 | 61.2° | 55.1° |
| C3 | C4 | C5 | H8 | 1.8° | 24.1° |
| C3 | C4 | C5 | H9 | 119.0° | 98.6° |
| C3 | C2 | C1 | O1 | 61.3° | 55.0° |
| C2 | C3 | C4 | O2 | 98.0° | 68.1° |
| C3 | C2 | C1 | N1 | 120.5° | 120.1° |
| C3 | C2 | C1 | H1 | 119.0° | 120.0° |
| C3 | C2 | N1 | H1 | 121.5° | 120.0° |
| C3 | C2 | N1 | C8 | 140.7° | 155.0° |
| C2 | C3 | H6 | H7 | 117.1° | 120.0° |
| C3 | C2 | C1 | H5 | 179.1° | 175.0° |
| C3 | C2 | C1 | H4 | 58.3° | 64.9° |
| C2 | C3 | C4 | H2 | 22.9° | 54.2° |
| C3 | C2 | N1 | H14 | 97.0° | 25.0° |
| O1 | C1 | C2 | H5 | 119.6° | 120.0° |
| O1 | C1 | C2 | H4 | 119.6° | 119.9° |
| O1 | C1 | C2 | N1 | 178.2° | 65.0° |
| O1 | C1 | H5 | H4 | 121.2° | 120.0° |
| O1 | C1 | C2 | H1 | 57.7° | 175.0° |
| O2 | C4 | C3 | H6 | 22.9° | 172.0° |
| O2 | C4 | C3 | H7 | 141.1° | 51.9° |
| O2 | C4 | C5 | H8 | 117.5° | 94.7° |
| O2 | C4 | C5 | H9 | 121.6° | 142.7° |
| C4 | O2 | C7 | H12 | 118.8° | 78.3° |
| C4 | O2 | C7 | H13 | 121.1° | 159.3° |
| C1 | C2 | N1 | H1 | 119.7° | 119.9° |
| C1 | C2 | N1 | C8 | 100.5° | 84.9° |
| C1 | C2 | C3 | H6 | 59.1° | 65.1° |
| C1 | C2 | C3 | H7 | 59.1° | 54.9° |
| C2 | C1 | H5 | H4 | 121.2° | 120.1° |
| C1 | C2 | N1 | H14 | 21.8° | 95.0° |
| C2 | C1 | O1 | H3 | 180.0° | 180.0° |
| C2 | N1 | C8 | H14 | 122.3° | 180.0° |
| C2 | N1 | C8 | C11 | 175.1° | 180.0° |
| C2 | N1 | C8 | N2 | 5.3° | 0.0° |
| N1 | C2 | C3 | H6 | 178.2° | 55.0° |
| N1 | C2 | C3 | H7 | 60.1° | 175.0° |
| N1 | C2 | C1 | H5 | 58.6° | 55.0° |
| N1 | C2 | C1 | H4 | 62.2° | 175.0° |
| N1 | C8 | C11 | N2 | 179.6° | 180.0° |
| N1 | C8 | C11 | C12 | 0.3° | 0.0° |
| N1 | C8 | C11 | C10 | 179.6° | 180.0° |
| N1 | C8 | N2 | C9 | 179.4° | 180.0° |
| C8 | N1 | C2 | H1 | 19.2° | 35.0° |
| C8 | C11 | C12 | C10 | 179.9° | 180.0° |
| C8 | C11 | C12 | C13 | 180.0° | 180.0° |
| C11 | C8 | N2 | C9 | 0.2° | 0.0° |
| C8 | C11 | C10 | N4 | 180.0° | 180.0° |
| C8 | C11 | C10 | N3 | 0.2° | 0.0° |
| C8 | C11 | C12 | H16 | 0.0° | 0.0° |
| C11 | C8 | N1 | H14 | 62.6° | 0.0° |
| N2 | C8 | C11 | C12 | 179.9° | 180.0° |
| N2 | C8 | C11 | C10 | 0.0° | 0.0° |
| C8 | N2 | C9 | N3 | 0.6° | 0.0° |
| C8 | N2 | C9 | H15 | 179.3° | 180.0° |
| N2 | C8 | N1 | H14 | 117.0° | 180.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | N4 | 0.1° | 0.0° |
| C12 | C11 | C10 | N4 | 0.0° | 0.0° |
| C12 | C11 | C10 | N3 | 179.9° | 180.0° |
| C11 | C12 | C13 | H17 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | N4 | H17 | 180.0° | 180.0° |
| C12 | C13 | N4 | C10 | 0.1° | 0.0° |
| C12 | C13 | N4 | H18 | 179.9° | 180.0° |
| C11 | C10 | N4 | C13 | 0.1° | 0.0° |
| C11 | C10 | N4 | N3 | 179.9° | 180.0° |
| C11 | C10 | N3 | C9 | 0.5° | 0.0° |
| C10 | C11 | C12 | H16 | 179.9° | 180.0° |
| C11 | C10 | N4 | H18 | 180.0° | 180.0° |
| N2 | C9 | N3 | C10 | 0.8° | 0.0° |
| N2 | C9 | N3 | H15 | 180.0° | 180.0° |
| C13 | N4 | C10 | H18 | 180.0° | 180.0° |
| C13 | N4 | C10 | N3 | 179.8° | 180.0° |
| N4 | C13 | C12 | H16 | 179.9° | 180.0° |
| N4 | C10 | N3 | C9 | 179.6° | 180.0° |
| C10 | N4 | C13 | H17 | 179.9° | 180.0° |
| C10 | N3 | C9 | H15 | 179.2° | 180.0° |
| N3 | C10 | N4 | H18 | 0.2° | 0.0° |
| H6 | C3 | C2 | H1 | 59.7° | 175.0° |
| H6 | C3 | C4 | H2 | 143.8° | 65.7° |
| H7 | C3 | C2 | H1 | 177.9° | 65.0° |
| H7 | C3 | C4 | H2 | 98.1° | 174.3° |
| H10 | C6 | C5 | H8 | 122.6° | 122.7° |
| H10 | C6 | C5 | H9 | 1.7° | 0.0° |
| H10 | C6 | C7 | H12 | 1.0° | 23.9° |
| H10 | C6 | C7 | H13 | 121.0° | 98.5° |
| H11 | C6 | C5 | H8 | 1.1° | 0.0° |
| H11 | C6 | C5 | H9 | 119.8° | 122.7° |
| H11 | C6 | C7 | H12 | 120.5° | 146.5° |
| H11 | C6 | C7 | H13 | 0.5° | 24.1° |
| H16 | C12 | C13 | H17 | 0.1° | 0.1° |
| H5 | C1 | C2 | H1 | 61.9° | 65.0° |
| H5 | C1 | O1 | H3 | 60.4° | 60.0° |
| H4 | C1 | C2 | H1 | 177.3° | 55.1° |
| H4 | C1 | O1 | H3 | 60.4° | 60.1° |
| H17 | C13 | N4 | H18 | 0.1° | 0.0° |
| H1 | C2 | N1 | H14 | 141.4° | 145.0° |
| H2 | C4 | C5 | H8 | 122.7° | 146.4° |
| H2 | C4 | C5 | H9 | 1.9° | 23.7° |
