A1A17
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.55Å | 1.53Å | |
| C6 | C7 | sing | 1.55Å | 1.55Å | |
| C5 | C4 | sing | 1.54Å | 1.58Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C7 | N1 | sing | 1.48Å | 1.49Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C4 | C2 | sing | 1.53Å | 1.59Å | |
| C4 | N1 | sing | 1.47Å | 1.50Å | |
| C2 | O1 | sing | 1.43Å | 1.40Å | |
| N1 | C8 | sing | 1.38Å | 1.41Å | |
| C8 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.37Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C9 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | 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 | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 104.6° | 101.7° |
| C6 | C5 | C4 | 107.6° | 103.0° |
| C5 | C6 | H12 | 110.7° | 111.0° |
| C5 | C6 | H11 | 110.7° | 110.9° |
| C6 | C5 | H9 | 109.9° | 110.7° |
| C6 | C5 | H10 | 109.9° | 110.7° |
| C6 | C7 | N1 | 105.3° | 104.8° |
| C7 | C6 | H12 | 110.7° | 111.0° |
| C7 | C6 | H11 | 110.7° | 111.0° |
| C6 | C7 | H13 | 110.5° | 110.4° |
| C6 | C7 | H14 | 110.5° | 110.4° |
| C5 | C4 | C2 | 113.6° | 109.9° |
| C5 | C4 | N1 | 102.4° | 107.2° |
| C5 | C4 | H1 | 108.9° | 110.1° |
| C4 | C5 | H9 | 109.9° | 110.7° |
| C4 | C5 | H10 | 109.9° | 110.7° |
| C1 | C2 | C3 | 109.7° | 109.5° |
| C1 | C2 | C4 | 107.0° | 109.5° |
| C1 | C2 | O1 | 107.8° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C7 | N1 | C4 | 113.1° | 108.6° |
| C7 | N1 | C8 | 121.5° | 111.0° |
| N1 | C7 | H13 | 110.5° | 110.4° |
| N1 | C7 | H14 | 110.5° | 110.4° |
| C3 | C2 | C4 | 112.3° | 109.5° |
| C3 | C2 | O1 | 109.9° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C2 | C4 | N1 | 113.0° | 109.9° |
| C4 | C2 | O1 | 110.0° | 109.4° |
| C2 | C4 | H1 | 108.8° | 109.9° |
| C4 | N1 | C8 | 124.0° | 111.0° |
| N1 | C4 | H1 | 109.9° | 109.8° |
| C2 | O1 | H8 | 109.5° | 114.0° |
| N1 | C8 | N2 | 116.2° | 120.9° |
| N1 | C8 | C11 | 123.4° | 120.8° |
| N2 | C8 | C11 | 120.4° | 118.3° |
| C8 | N2 | C9 | 118.9° | 121.0° |
| C8 | C11 | C12 | 141.3° | 135.1° |
| C8 | C11 | C10 | 112.9° | 118.6° |
| C11 | C12 | C13 | 108.3° | 106.8° |
| C12 | C11 | C10 | 105.7° | 106.2° |
| C11 | C12 | H16 | 125.9° | 126.6° |
| C12 | C13 | N4 | 109.4° | 109.8° |
| C13 | C12 | H16 | 125.9° | 126.6° |
| C12 | C13 | H17 | 125.3° | 125.1° |
| N2 | C9 | N3 | 127.3° | 122.7° |
| N2 | C9 | H15 | 116.3° | 118.6° |
| C11 | C10 | N4 | 108.8° | 107.2° |
| C11 | C10 | N3 | 128.9° | 118.6° |
| C13 | N4 | C10 | 107.7° | 110.0° |
| N4 | C13 | H17 | 125.3° | 125.1° |
| C13 | N4 | H18 | 126.1° | 125.0° |
| C9 | N3 | C10 | 111.5° | 120.7° |
| N3 | C9 | H15 | 116.3° | 118.6° |
| N4 | C10 | N3 | 122.3° | 134.3° |
| C10 | N4 | H18 | 126.1° | 125.0° |
| H6 | C3 | H5 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H12 | C6 | H11 | 109.5° | 110.9° |
| H4 | C1 | H2 | 109.4° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 110.8° |
| H13 | C7 | H14 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H12 | 119.2° | 118.1° |
| C5 | C6 | C7 | H11 | 119.2° | 118.0° |
| C6 | C5 | C4 | H9 | 119.7° | 118.4° |
| C6 | C5 | C4 | H10 | 119.7° | 118.4° |
| C5 | C6 | C7 | N1 | 23.4° | 37.1° |
| C6 | C5 | C4 | C2 | 102.5° | 141.7° |
| C6 | C5 | C4 | N1 | 19.7° | 22.3° |
| C5 | C6 | H12 | H11 | 122.3° | 123.8° |
| C6 | C5 | C4 | H1 | 136.0° | 97.2° |
| C6 | C5 | H9 | H10 | 120.8° | 123.2° |
| C5 | C6 | C7 | H13 | 96.0° | 155.9° |
| C5 | C6 | C7 | H14 | 142.7° | 81.8° |
| C7 | C6 | C5 | C4 | 26.9° | 35.7° |
| C6 | C7 | N1 | H13 | 119.4° | 118.8° |
| C6 | C7 | N1 | H14 | 119.3° | 118.8° |
| C6 | C7 | N1 | C4 | 11.6° | 24.1° |
| C6 | C7 | N1 | C8 | 178.7° | 98.2° |
| C7 | C6 | H12 | H11 | 122.3° | 123.9° |
| C7 | C6 | C5 | H9 | 146.6° | 82.7° |
| C7 | C6 | C5 | H10 | 92.8° | 154.0° |
| C6 | C7 | H13 | H14 | 121.9° | 122.3° |
| C5 | C4 | C2 | C1 | 56.7° | 172.7° |
| C5 | C4 | N1 | C7 | 4.7° | 1.0° |
| C5 | C4 | C2 | C3 | 63.7° | 67.2° |
| C5 | C4 | C2 | N1 | 116.1° | 117.8° |
| C5 | C4 | C2 | H1 | 121.5° | 121.3° |
| C5 | C4 | N1 | H1 | 115.7° | 119.6° |
| C5 | C4 | C2 | O1 | 173.6° | 52.8° |
| C5 | C4 | N1 | C8 | 162.0° | 121.3° |
| C4 | C5 | C6 | H12 | 146.2° | 82.5° |
| C4 | C5 | C6 | H11 | 92.3° | 153.7° |
| C4 | C5 | H9 | H10 | 120.9° | 123.2° |
| C1 | C2 | C3 | C4 | 118.9° | 120.0° |
| C1 | C2 | C3 | O1 | 118.3° | 120.0° |
| C1 | C2 | C4 | O1 | 116.8° | 120.0° |
| C1 | C2 | C4 | N1 | 172.9° | 54.9° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C2 | C1 | H4 | H2 | 120.0° | 120.0° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C4 | H1 | 64.8° | 66.0° |
| C1 | C2 | O1 | H8 | 180.0° | 60.0° |
| C7 | N1 | C4 | C2 | 117.9° | 118.4° |
| C7 | N1 | C4 | C8 | 166.7° | 122.3° |
| C7 | N1 | C8 | N2 | 176.9° | 120.8° |
| C7 | N1 | C8 | C11 | 3.6° | 59.1° |
| N1 | C7 | C6 | H12 | 142.6° | 81.0° |
| N1 | C7 | C6 | H11 | 95.9° | 155.1° |
| C7 | N1 | C4 | H1 | 120.4° | 120.6° |
| N1 | C7 | H13 | H14 | 121.9° | 122.4° |
| C3 | C2 | C4 | O1 | 122.7° | 120.0° |
| C3 | C2 | C4 | N1 | 52.4° | 175.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C3 | C2 | C1 | H4 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 59.9° |
| C3 | C2 | C4 | H1 | 174.8° | 54.0° |
| C3 | C2 | O1 | H8 | 60.5° | 60.0° |
| C2 | C4 | N1 | H1 | 121.7° | 120.9° |
| C2 | C4 | N1 | C8 | 75.4° | 119.3° |
| C4 | C2 | C3 | H6 | 61.1° | 180.0° |
| C4 | C2 | C3 | H5 | 58.9° | 60.0° |
| C4 | C2 | C3 | H7 | 178.9° | 60.0° |
| C4 | C2 | C1 | H4 | 57.9° | 60.0° |
| C4 | C2 | C1 | H2 | 177.9° | 60.0° |
| C4 | C2 | C1 | H3 | 62.1° | 180.0° |
| C2 | C4 | C5 | H9 | 17.2° | 23.3° |
| C2 | C4 | C5 | H10 | 137.8° | 99.9° |
| C4 | C2 | O1 | H8 | 63.7° | 180.0° |
| N1 | C4 | C2 | O1 | 70.3° | 65.0° |
| C4 | N1 | C8 | N2 | 11.3° | 0.0° |
| C4 | N1 | C8 | C11 | 169.3° | 180.0° |
| N1 | C4 | C5 | H9 | 139.4° | 96.1° |
| N1 | C4 | C5 | H10 | 100.0° | 140.6° |
| C4 | N1 | C7 | H13 | 107.7° | 142.9° |
| C4 | N1 | C7 | H14 | 130.9° | 94.7° |
| O1 | C2 | C3 | H6 | 61.7° | 60.0° |
| O1 | C2 | C3 | H5 | 178.3° | 60.0° |
| O1 | C2 | C3 | H7 | 58.3° | 180.0° |
| O1 | C2 | C1 | H4 | 60.4° | 180.0° |
| O1 | C2 | C1 | H2 | 59.6° | 60.0° |
| O1 | C2 | C1 | H3 | 179.6° | 60.1° |
| O1 | C2 | C4 | H1 | 52.0° | 174.0° |
| N1 | C8 | N2 | C11 | 179.5° | 180.0° |
| N1 | C8 | C11 | C12 | 2.4° | 0.0° |
| N1 | C8 | N2 | C9 | 177.2° | 180.0° |
| N1 | C8 | C11 | C10 | 177.7° | 180.0° |
| C8 | N1 | C4 | H1 | 46.3° | 1.7° |
| C8 | N1 | C7 | H13 | 59.3° | 20.6° |
| C8 | N1 | C7 | H14 | 62.0° | 143.0° |
| N2 | C8 | C11 | C12 | 178.1° | 180.0° |
| N2 | C8 | C11 | C10 | 1.7° | 0.0° |
| C8 | N2 | C9 | N3 | 1.6° | 0.0° |
| C8 | N2 | C9 | H15 | 178.4° | 180.0° |
| C8 | C11 | C12 | C10 | 179.9° | 180.0° |
| C8 | C11 | C12 | C13 | 179.8° | 180.0° |
| C11 | C8 | N2 | C9 | 2.3° | 0.0° |
| C8 | C11 | C10 | N4 | 179.2° | 180.0° |
| C8 | C11 | C10 | N3 | 0.5° | 0.0° |
| C8 | C11 | C12 | H16 | 0.2° | 0.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | N4 | 0.5° | 0.0° |
| C12 | C11 | C10 | N4 | 0.9° | 0.0° |
| C12 | C11 | C10 | N3 | 179.4° | 180.0° |
| C11 | C12 | C13 | H17 | 179.6° | 180.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C13 | N4 | H17 | 180.0° | 180.0° |
| C12 | C13 | N4 | C10 | 1.0° | 0.0° |
| C12 | C13 | N4 | H18 | 179.0° | 180.0° |
| N2 | C9 | N3 | H15 | 180.0° | 180.0° |
| N2 | C9 | N3 | C10 | 0.4° | 0.1° |
| C11 | C10 | N4 | C13 | 1.2° | 0.0° |
| C11 | C10 | N3 | C9 | 0.2° | 0.1° |
| C11 | C10 | N4 | N3 | 179.7° | 180.0° |
| C10 | C11 | C12 | H16 | 179.7° | 180.0° |
| C11 | C10 | N4 | H18 | 178.8° | 179.9° |
| C13 | N4 | C10 | H18 | 180.0° | 179.9° |
| C13 | N4 | C10 | N3 | 179.1° | 180.0° |
| N4 | C13 | C12 | H16 | 179.5° | 179.9° |
| C9 | N3 | C10 | N4 | 179.8° | 180.0° |
| C10 | N4 | C13 | H17 | 179.0° | 180.0° |
| C10 | N3 | C9 | H15 | 179.6° | 180.0° |
| N3 | C10 | N4 | H18 | 0.9° | 0.0° |
| H6 | C3 | H5 | H7 | 120.0° | 120.1° |
| H12 | C6 | C5 | H9 | 94.2° | 159.2° |
| H12 | C6 | C5 | H10 | 26.4° | 35.9° |
| H12 | C6 | C7 | H13 | 23.3° | 37.8° |
| H12 | C6 | C7 | H14 | 98.1° | 160.1° |
| H11 | C6 | C5 | H9 | 27.4° | 35.4° |
| H11 | C6 | C5 | H10 | 148.0° | 87.9° |
| H11 | C6 | C7 | H13 | 144.8° | 86.0° |
| H11 | C6 | C7 | H14 | 23.5° | 36.3° |
| H16 | C12 | C13 | H17 | 0.4° | 0.1° |
| H4 | C1 | H2 | H3 | 120.0° | 120.0° |
| H17 | C13 | N4 | H18 | 1.0° | 0.0° |
| H1 | C4 | C5 | H9 | 104.3° | 144.5° |
| H1 | C4 | C5 | H10 | 16.3° | 21.2° |
