A1A9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.54Å | 1.54Å | |
| C3 | C2 | sing | 1.54Å | 1.52Å | |
| C5 | C4 | sing | 1.55Å | 1.53Å | |
| C5 | C6 | sing | 1.55Å | 1.56Å | |
| C4 | C13 | sing | 1.55Å | 1.56Å | |
| C2 | C1 | sing | 1.55Å | 1.54Å | |
| C6 | N1 | sing | 1.48Å | 1.49Å | |
| C13 | C1 | sing | 1.55Å | 1.57Å | |
| C13 | N1 | sing | 1.47Å | 1.50Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| N1 | C7 | sing | 1.38Å | 1.42Å | |
| C7 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.46Å | 1.45Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.44Å | Aromatic |
| N2 | C8 | doub | 1.32Å | 1.38Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | 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 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 105.1° | 106.7° |
| C3 | C4 | C5 | 114.9° | 109.1° |
| C3 | C4 | C13 | 107.0° | 106.7° |
| C4 | C3 | H8 | 110.5° | 110.0° |
| C4 | C3 | H7 | 110.5° | 110.0° |
| C3 | C4 | H2 | 109.3° | 112.2° |
| C3 | C2 | C1 | 106.8° | 104.2° |
| C2 | C3 | H8 | 110.6° | 110.0° |
| C2 | C3 | H7 | 110.5° | 110.1° |
| C3 | C2 | H5 | 110.1° | 110.5° |
| C3 | C2 | H6 | 110.1° | 110.5° |
| C4 | C5 | C6 | 106.8° | 101.9° |
| C5 | C4 | C13 | 107.1° | 103.1° |
| C5 | C4 | H2 | 109.4° | 112.8° |
| C4 | C5 | H10 | 110.1° | 111.0° |
| C4 | C5 | H9 | 110.1° | 110.9° |
| C5 | C6 | N1 | 108.1° | 104.8° |
| C5 | C6 | H12 | 109.8° | 110.4° |
| C5 | C6 | H11 | 109.8° | 110.4° |
| C6 | C5 | H10 | 110.1° | 111.0° |
| C6 | C5 | H9 | 110.1° | 111.0° |
| C4 | C13 | C1 | 106.3° | 104.3° |
| C4 | C13 | N1 | 107.7° | 107.0° |
| C4 | C13 | H3 | 109.0° | 112.7° |
| C13 | C4 | H2 | 109.0° | 112.4° |
| C2 | C1 | C13 | 105.0° | 103.2° |
| C2 | C1 | O1 | 112.6° | 110.7° |
| C2 | C1 | H1 | 108.8° | 110.8° |
| C1 | C2 | H5 | 110.1° | 110.5° |
| C1 | C2 | H6 | 110.1° | 110.4° |
| C6 | N1 | C13 | 109.0° | 108.7° |
| C6 | N1 | C7 | 126.3° | 111.0° |
| N1 | C6 | H12 | 109.8° | 110.4° |
| N1 | C6 | H11 | 109.8° | 110.4° |
| C1 | C13 | N1 | 115.2° | 108.7° |
| C13 | C1 | O1 | 111.4° | 110.7° |
| C13 | C1 | H1 | 108.5° | 110.6° |
| C1 | C13 | H3 | 108.9° | 111.9° |
| C13 | N1 | C7 | 119.2° | 111.0° |
| N1 | C13 | H3 | 109.7° | 111.8° |
| O1 | C1 | H1 | 110.3° | 110.6° |
| C1 | O1 | H4 | 109.5° | 114.0° |
| N1 | C7 | C10 | 123.7° | 120.9° |
| N1 | C7 | N2 | 117.9° | 120.8° |
| C10 | C7 | N2 | 118.4° | 118.3° |
| C7 | C10 | C11 | 141.9° | 135.1° |
| C7 | C10 | C9 | 113.9° | 118.7° |
| C7 | N2 | C8 | 120.6° | 121.0° |
| C10 | C11 | C12 | 108.9° | 106.8° |
| C11 | C10 | C9 | 104.2° | 106.2° |
| C10 | C11 | H14 | 125.6° | 126.6° |
| C11 | C12 | N4 | 109.3° | 109.8° |
| C11 | C12 | H15 | 125.4° | 125.1° |
| C12 | C11 | H14 | 125.5° | 126.6° |
| C10 | C9 | N4 | 109.3° | 107.1° |
| C10 | C9 | N3 | 127.8° | 118.6° |
| N2 | C8 | N3 | 126.1° | 122.7° |
| N2 | C8 | H13 | 117.0° | 118.7° |
| C12 | N4 | C9 | 108.3° | 110.0° |
| N4 | C12 | H15 | 125.3° | 125.1° |
| C12 | N4 | H16 | 125.9° | 125.0° |
| N4 | C9 | N3 | 122.9° | 134.3° |
| C9 | N4 | H16 | 125.8° | 125.0° |
| C9 | N3 | C8 | 113.3° | 120.7° |
| N3 | C8 | H13 | 116.9° | 118.6° |
| H8 | C3 | H7 | 109.5° | 110.0° |
| H12 | C6 | H11 | 109.4° | 110.4° |
| H5 | C2 | H6 | 109.5° | 110.6° |
| H10 | C5 | H9 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H8 | 119.3° | 119.3° |
| C4 | C3 | C2 | H7 | 119.3° | 119.3° |
| C3 | C4 | C5 | C13 | 118.6° | 113.1° |
| C3 | C4 | C5 | H2 | 123.4° | 125.4° |
| C3 | C4 | C5 | C6 | 119.6° | 148.3° |
| C3 | C4 | C13 | H2 | 118.0° | 123.4° |
| C4 | C3 | C2 | C1 | 32.1° | 24.9° |
| C3 | C4 | C13 | C1 | 6.2° | 21.1° |
| C3 | C4 | C13 | N1 | 117.7° | 136.2° |
| C4 | C3 | H8 | H7 | 122.0° | 121.3° |
| C3 | C4 | C13 | H3 | 123.4° | 100.5° |
| C4 | C3 | C2 | H5 | 87.5° | 93.8° |
| C4 | C3 | C2 | H6 | 151.7° | 143.5° |
| C3 | C4 | C5 | H10 | 0.0° | 93.6° |
| C3 | C4 | C5 | H9 | 120.8° | 30.1° |
| C2 | C3 | C4 | C5 | 142.1° | 113.1° |
| C2 | C3 | C4 | C13 | 23.4° | 2.4° |
| C3 | C2 | C1 | H5 | 119.6° | 118.7° |
| C3 | C2 | C1 | H6 | 119.6° | 118.7° |
| C3 | C2 | C1 | C13 | 28.1° | 37.8° |
| C3 | C2 | C1 | O1 | 149.4° | 156.2° |
| C2 | C3 | H8 | H7 | 122.0° | 121.4° |
| C3 | C2 | C1 | H1 | 88.0° | 80.6° |
| C3 | C2 | H5 | H6 | 121.2° | 122.6° |
| C2 | C3 | C4 | H2 | 94.5° | 121.2° |
| C4 | C5 | C6 | H10 | 119.6° | 118.2° |
| C4 | C5 | C6 | H9 | 119.6° | 118.1° |
| C5 | C4 | C13 | H2 | 118.3° | 121.7° |
| C4 | C5 | C6 | N1 | 7.6° | 37.1° |
| C5 | C4 | C13 | C1 | 129.9° | 93.8° |
| C5 | C4 | C13 | N1 | 6.0° | 21.4° |
| C5 | C4 | C3 | H8 | 98.6° | 6.2° |
| C5 | C4 | C3 | H7 | 22.8° | 127.6° |
| C4 | C5 | C6 | H12 | 127.4° | 155.9° |
| C4 | C5 | C6 | H11 | 112.2° | 81.8° |
| C5 | C4 | C13 | H3 | 113.0° | 144.7° |
| C4 | C5 | H10 | H9 | 121.2° | 123.8° |
| C6 | C5 | C4 | C13 | 0.9° | 35.1° |
| C5 | C6 | N1 | H12 | 119.8° | 118.8° |
| C5 | C6 | N1 | H11 | 119.8° | 118.9° |
| C5 | C6 | N1 | C13 | 11.6° | 24.7° |
| C5 | C6 | N1 | C7 | 164.8° | 147.0° |
| C5 | C6 | H12 | H11 | 120.7° | 122.4° |
| C6 | C5 | C4 | H2 | 117.0° | 86.3° |
| C6 | C5 | H10 | H9 | 121.2° | 123.8° |
| C4 | C13 | C1 | C2 | 13.0° | 36.3° |
| C4 | C13 | N1 | C6 | 10.9° | 1.9° |
| C4 | C13 | C1 | N1 | 119.1° | 113.9° |
| C4 | C13 | C1 | H3 | 117.2° | 122.1° |
| C4 | C13 | N1 | H3 | 118.5° | 123.8° |
| C4 | C13 | C1 | O1 | 135.2° | 154.7° |
| C4 | C13 | N1 | C7 | 166.4° | 124.3° |
| C13 | C4 | C3 | H8 | 142.7° | 117.0° |
| C13 | C4 | C3 | H7 | 95.9° | 121.7° |
| C4 | C13 | C1 | H1 | 103.2° | 82.3° |
| C13 | C4 | C5 | H10 | 118.6° | 153.3° |
| C13 | C4 | C5 | H9 | 120.5° | 83.0° |
| C2 | C1 | C13 | O1 | 122.1° | 118.4° |
| C2 | C1 | C13 | H1 | 116.2° | 118.6° |
| C2 | C1 | C13 | N1 | 132.2° | 150.2° |
| C2 | C1 | O1 | H1 | 121.8° | 123.2° |
| C1 | C2 | C3 | H8 | 151.4° | 94.4° |
| C1 | C2 | C3 | H7 | 87.2° | 144.2° |
| C2 | C1 | C13 | H3 | 104.2° | 85.8° |
| C1 | C2 | H5 | H6 | 121.2° | 122.6° |
| C2 | C1 | O1 | H4 | 180.0° | 63.9° |
| C6 | N1 | C13 | C1 | 129.3° | 114.1° |
| C6 | N1 | C13 | C7 | 155.5° | 122.3° |
| C6 | N1 | C7 | C10 | 19.9° | 59.9° |
| C6 | N1 | C7 | N2 | 160.3° | 120.2° |
| N1 | C6 | H12 | H11 | 120.6° | 122.3° |
| C6 | N1 | C13 | H3 | 107.5° | 121.9° |
| N1 | C6 | C5 | H10 | 112.0° | 155.3° |
| N1 | C6 | C5 | H9 | 127.2° | 81.0° |
| C1 | C13 | N1 | H3 | 123.2° | 124.0° |
| C13 | C1 | O1 | H1 | 120.6° | 123.0° |
| C1 | C13 | N1 | C7 | 75.3° | 123.6° |
| C13 | C1 | C2 | H5 | 91.5° | 80.9° |
| C13 | C1 | C2 | H6 | 147.6° | 156.5° |
| C1 | C13 | C4 | H2 | 111.8° | 144.5° |
| C13 | C1 | O1 | H4 | 62.3° | 177.7° |
| N1 | C13 | C1 | O1 | 105.7° | 91.3° |
| C13 | N1 | C7 | C10 | 170.7° | 179.1° |
| C13 | N1 | C7 | N2 | 9.4° | 0.8° |
| C13 | N1 | C6 | H12 | 131.4° | 143.5° |
| C13 | N1 | C6 | H11 | 108.3° | 94.2° |
| N1 | C13 | C1 | H1 | 15.9° | 31.7° |
| N1 | C13 | C4 | H2 | 124.3° | 100.3° |
| O1 | C1 | C13 | H3 | 18.0° | 32.6° |
| O1 | C1 | C2 | H5 | 29.8° | 37.5° |
| O1 | C1 | C2 | H6 | 91.0° | 85.1° |
| N1 | C7 | C10 | N2 | 179.9° | 179.9° |
| N1 | C7 | C10 | C11 | 0.3° | 0.1° |
| N1 | C7 | C10 | C9 | 179.9° | 179.9° |
| N1 | C7 | N2 | C8 | 179.9° | 180.0° |
| C7 | N1 | C6 | H12 | 75.3° | 94.2° |
| C7 | N1 | C6 | H11 | 45.0° | 28.1° |
| C7 | N1 | C13 | H3 | 47.9° | 0.5° |
| C7 | C10 | C11 | C9 | 179.8° | 180.0° |
| C7 | C10 | C11 | C12 | 179.9° | 180.0° |
| C10 | C7 | N2 | C8 | 0.2° | 0.0° |
| C7 | C10 | C9 | N4 | 179.7° | 180.0° |
| C7 | C10 | C9 | N3 | 0.2° | 0.0° |
| C7 | C10 | C11 | H14 | 0.2° | 0.1° |
| N2 | C7 | C10 | C11 | 179.6° | 180.0° |
| N2 | C7 | C10 | C9 | 0.2° | 0.0° |
| C7 | N2 | C8 | N3 | 0.2° | 0.1° |
| C7 | N2 | C8 | H13 | 179.8° | 180.0° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | N4 | 0.2° | 0.0° |
| C11 | C10 | C9 | N4 | 0.2° | 0.0° |
| C11 | C10 | C9 | N3 | 179.7° | 180.0° |
| C10 | C11 | C12 | H15 | 179.8° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C11 | C12 | N4 | H15 | 180.0° | 179.9° |
| C11 | C12 | N4 | C9 | 0.3° | 0.0° |
| C11 | C12 | N4 | H16 | 179.7° | 179.9° |
| C10 | C9 | N4 | C12 | 0.3° | 0.0° |
| C10 | C9 | N4 | N3 | 179.6° | 180.0° |
| C10 | C9 | N3 | C8 | 0.2° | 0.1° |
| C9 | C10 | C11 | H14 | 180.0° | 179.9° |
| C10 | C9 | N4 | H16 | 179.7° | 179.9° |
| N2 | C8 | N3 | C9 | 0.2° | 0.1° |
| N2 | C8 | N3 | H13 | 180.0° | 179.9° |
| C12 | N4 | C9 | H16 | 180.0° | 179.9° |
| C12 | N4 | C9 | N3 | 179.9° | 180.0° |
| N4 | C12 | C11 | H14 | 179.8° | 180.0° |
| N4 | C9 | N3 | C8 | 179.6° | 180.0° |
| C9 | N4 | C12 | H15 | 179.7° | 180.0° |
| C9 | N3 | C8 | H13 | 179.9° | 180.0° |
| N3 | C9 | N4 | H16 | 0.2° | 0.1° |
| H8 | C3 | C2 | H5 | 31.8° | 146.9° |
| H8 | C3 | C2 | H6 | 89.0° | 24.2° |
| H8 | C3 | C4 | H2 | 24.9° | 119.5° |
| H7 | C3 | C2 | H5 | 153.2° | 25.5° |
| H7 | C3 | C2 | H6 | 32.4° | 97.1° |
| H7 | C3 | C4 | H2 | 146.2° | 1.8° |
| H12 | C6 | C5 | H10 | 7.8° | 85.9° |
| H12 | C6 | C5 | H9 | 113.0° | 37.8° |
| H11 | C6 | C5 | H10 | 128.2° | 36.4° |
| H11 | C6 | C5 | H9 | 7.4° | 160.1° |
| H15 | C12 | C11 | H14 | 0.2° | 0.1° |
| H15 | C12 | N4 | H16 | 0.3° | 0.0° |
| H1 | C1 | C13 | H3 | 139.6° | 155.6° |
| H1 | C1 | C2 | H5 | 152.4° | 160.7° |
| H1 | C1 | C2 | H6 | 31.6° | 38.0° |
| H1 | C1 | O1 | H4 | 58.3° | 59.3° |
| H3 | C13 | C4 | H2 | 5.3° | 22.9° |
| H2 | C4 | C5 | H10 | 123.4° | 31.8° |
| H2 | C4 | C5 | H9 | 2.6° | 155.5° |
