A1A97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.55Å | 1.54Å | |
| C8 | C4 | sing | 1.54Å | 1.55Å | |
| C7 | C6 | sing | 1.55Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C3 | C2 | sing | 1.53Å | 1.60Å | |
| C4 | C5 | sing | 1.54Å | 1.55Å | |
| O1 | C1 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | sing | 1.53Å | 1.59Å | |
| C6 | C5 | sing | 1.54Å | 1.54Å | |
| C2 | N1 | sing | 1.46Å | 1.50Å | |
| N1 | C9 | sing | 1.38Å | 1.42Å | |
| C9 | C12 | doub | 1.40Å | 1.45Å | Aromatic |
| C9 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.46Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.45Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.38Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C11 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C10 | N3 | sing | 1.31Å | 1.34Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | 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 | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N4 | H20 | 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) |
| C7 | C8 | C4 | 107.1° | 104.2° |
| C8 | C7 | C6 | 107.0° | 102.8° |
| C8 | C7 | H13 | 110.1° | 110.7° |
| C8 | C7 | H12 | 110.1° | 110.9° |
| C7 | C8 | H14 | 110.1° | 110.5° |
| C7 | C8 | H15 | 110.1° | 110.5° |
| C8 | C4 | C3 | 113.3° | 110.1° |
| C8 | C4 | C5 | 103.7° | 106.6° |
| C8 | C4 | H7 | 108.6° | 110.1° |
| C4 | C8 | H14 | 110.1° | 110.4° |
| C4 | C8 | H15 | 110.1° | 110.5° |
| C7 | C6 | C5 | 107.3° | 104.2° |
| C7 | C6 | H11 | 110.0° | 110.4° |
| C7 | C6 | H10 | 110.0° | 110.6° |
| C6 | C7 | H13 | 110.1° | 110.8° |
| C6 | C7 | H12 | 110.1° | 110.8° |
| C4 | C3 | C2 | 115.7° | 109.5° |
| C3 | C4 | C5 | 113.9° | 110.0° |
| C4 | C3 | H6 | 107.9° | 109.5° |
| C4 | C3 | H5 | 107.9° | 109.5° |
| C3 | C4 | H7 | 108.3° | 110.0° |
| C3 | C2 | C1 | 107.9° | 109.4° |
| C3 | C2 | N1 | 113.8° | 109.4° |
| C2 | C3 | H6 | 107.9° | 109.5° |
| C2 | C3 | H5 | 107.9° | 109.5° |
| C3 | C2 | H1 | 107.3° | 109.5° |
| C4 | C5 | C6 | 106.7° | 106.6° |
| C5 | C4 | H7 | 108.6° | 110.0° |
| C4 | C5 | H9 | 110.1° | 110.1° |
| C4 | C5 | H8 | 110.2° | 110.0° |
| O1 | C1 | C2 | 108.9° | 109.5° |
| O1 | C1 | H4 | 109.6° | 109.5° |
| O1 | C1 | H3 | 109.7° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| C1 | C2 | N1 | 111.7° | 109.5° |
| C2 | C1 | H4 | 109.6° | 109.4° |
| C2 | C1 | H3 | 109.6° | 109.5° |
| C1 | C2 | H1 | 107.4° | 109.5° |
| C5 | C6 | H11 | 110.0° | 110.5° |
| C5 | C6 | H10 | 110.0° | 110.5° |
| C6 | C5 | H9 | 110.1° | 110.1° |
| C6 | C5 | H8 | 110.2° | 110.0° |
| C2 | N1 | C9 | 124.5° | 119.9° |
| N1 | C2 | H1 | 108.4° | 109.5° |
| C2 | N1 | H16 | 105.6° | 120.0° |
| N1 | C9 | C12 | 124.6° | 120.8° |
| N1 | C9 | N2 | 117.6° | 120.8° |
| C9 | N1 | H16 | 105.6° | 120.0° |
| C12 | C9 | N2 | 117.8° | 118.3° |
| C9 | C12 | C13 | 141.7° | 135.1° |
| C9 | C12 | C11 | 114.5° | 118.7° |
| C9 | N2 | C10 | 120.7° | 121.0° |
| C12 | C13 | C14 | 109.1° | 106.8° |
| C13 | C12 | C11 | 103.8° | 106.2° |
| C12 | C13 | H18 | 125.5° | 126.6° |
| C13 | C14 | N4 | 107.3° | 109.8° |
| C13 | C14 | H19 | 126.4° | 125.1° |
| C14 | C13 | H18 | 125.5° | 126.6° |
| C12 | C11 | N4 | 107.9° | 107.2° |
| C12 | C11 | N3 | 127.8° | 118.5° |
| N2 | C10 | N3 | 126.9° | 122.7° |
| N2 | C10 | H17 | 116.5° | 118.6° |
| C14 | N4 | C11 | 111.9° | 110.0° |
| N4 | C14 | H19 | 126.4° | 125.1° |
| C14 | N4 | H20 | 124.0° | 125.0° |
| N4 | C11 | N3 | 124.3° | 134.3° |
| C11 | N4 | H20 | 124.0° | 125.0° |
| C11 | N3 | C10 | 112.3° | 120.7° |
| N3 | C10 | H17 | 116.6° | 118.7° |
| H6 | C3 | H5 | 109.4° | 109.5° |
| H11 | C6 | H10 | 109.5° | 110.5° |
| H4 | C1 | H3 | 109.4° | 109.5° |
| H9 | C5 | H8 | 109.5° | 110.0° |
| H13 | C7 | H12 | 109.5° | 110.7° |
| H14 | C8 | H15 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C4 | H14 | 119.6° | 118.7° |
| C7 | C8 | C4 | H15 | 119.6° | 118.7° |
| C8 | C7 | C6 | H13 | 119.6° | 118.3° |
| C8 | C7 | C6 | H12 | 119.6° | 118.5° |
| C7 | C8 | C4 | C3 | 151.4° | 142.9° |
| C7 | C8 | C4 | C5 | 27.3° | 23.6° |
| C8 | C7 | C6 | C5 | 1.1° | 37.9° |
| C8 | C7 | C6 | H11 | 118.5° | 80.7° |
| C8 | C7 | C6 | H10 | 120.8° | 156.7° |
| C7 | C8 | C4 | H7 | 88.1° | 95.7° |
| C8 | C7 | H13 | H12 | 121.1° | 123.4° |
| C7 | C8 | H14 | H15 | 121.1° | 122.7° |
| C4 | C8 | C7 | C6 | 16.6° | 37.9° |
| C8 | C4 | C3 | C5 | 118.3° | 117.2° |
| C8 | C4 | C3 | H7 | 120.7° | 121.5° |
| C8 | C4 | C3 | C2 | 133.6° | 67.8° |
| C8 | C4 | C5 | H7 | 115.4° | 119.3° |
| C8 | C4 | C5 | C6 | 28.0° | 0.0° |
| C8 | C4 | C3 | H6 | 12.7° | 52.1° |
| C8 | C4 | C3 | H5 | 105.4° | 172.1° |
| C8 | C4 | C5 | H9 | 91.6° | 119.3° |
| C8 | C4 | C5 | H8 | 147.6° | 119.3° |
| C4 | C8 | C7 | H13 | 103.1° | 156.3° |
| C4 | C8 | C7 | H12 | 136.2° | 80.5° |
| C4 | C8 | H14 | H15 | 121.1° | 122.6° |
| C7 | C6 | C5 | C4 | 18.4° | 23.6° |
| C7 | C6 | C5 | H11 | 119.7° | 118.6° |
| C7 | C6 | C5 | H10 | 119.7° | 118.8° |
| C7 | C6 | H11 | H10 | 121.0° | 122.7° |
| C7 | C6 | C5 | H9 | 101.2° | 95.7° |
| C7 | C6 | C5 | H8 | 137.9° | 142.9° |
| C6 | C7 | H13 | H12 | 121.2° | 123.3° |
| C6 | C7 | C8 | H14 | 103.1° | 156.5° |
| C6 | C7 | C8 | H15 | 136.2° | 80.7° |
| C4 | C3 | C2 | H6 | 120.9° | 120.0° |
| C4 | C3 | C2 | H5 | 120.9° | 120.1° |
| C3 | C4 | C5 | H7 | 120.9° | 121.4° |
| C4 | C3 | C2 | C1 | 172.3° | 175.0° |
| C3 | C4 | C5 | C6 | 151.7° | 119.3° |
| C4 | C3 | C2 | N1 | 63.1° | 65.0° |
| C4 | C3 | H6 | H5 | 117.2° | 120.0° |
| C4 | C3 | C2 | H1 | 56.8° | 55.0° |
| C3 | C4 | C5 | H9 | 32.1° | 121.4° |
| C3 | C4 | C5 | H8 | 88.8° | 0.0° |
| C3 | C4 | C8 | H14 | 31.8° | 98.4° |
| C3 | C4 | C8 | H15 | 89.0° | 24.2° |
| C2 | C3 | C4 | C5 | 15.3° | 175.0° |
| C3 | C2 | C1 | O1 | 47.3° | 55.0° |
| C3 | C2 | C1 | N1 | 125.9° | 120.0° |
| C3 | C2 | C1 | H1 | 115.4° | 120.0° |
| C3 | C2 | N1 | H1 | 119.3° | 120.0° |
| C3 | C2 | N1 | C9 | 143.5° | 155.0° |
| C2 | C3 | H6 | H5 | 117.2° | 120.0° |
| C3 | C2 | C1 | H4 | 72.6° | 175.0° |
| C3 | C2 | C1 | H3 | 167.3° | 65.0° |
| C2 | C3 | C4 | H7 | 105.7° | 53.6° |
| C3 | C2 | N1 | H16 | 94.4° | 25.0° |
| C4 | C5 | C6 | H9 | 119.6° | 119.3° |
| C4 | C5 | C6 | H8 | 119.6° | 119.3° |
| C5 | C4 | C3 | H6 | 105.6° | 65.1° |
| C5 | C4 | C3 | H5 | 136.3° | 54.9° |
| C4 | C5 | C6 | H11 | 101.3° | 95.0° |
| C4 | C5 | C6 | H10 | 138.0° | 142.4° |
| C4 | C5 | H9 | H8 | 121.3° | 121.4° |
| C5 | C4 | C8 | H14 | 92.3° | 142.2° |
| C5 | C4 | C8 | H15 | 147.0° | 95.1° |
| O1 | C1 | C2 | H4 | 119.9° | 120.0° |
| O1 | C1 | C2 | H3 | 119.9° | 120.0° |
| O1 | C1 | C2 | N1 | 78.5° | 64.9° |
| O1 | C1 | H4 | H3 | 120.3° | 120.0° |
| O1 | C1 | C2 | H1 | 162.8° | 175.0° |
| C1 | C2 | N1 | H1 | 118.1° | 120.0° |
| C1 | C2 | N1 | C9 | 93.9° | 85.0° |
| C1 | C2 | C3 | H6 | 51.4° | 65.0° |
| C1 | C2 | C3 | H5 | 66.8° | 55.0° |
| C2 | C1 | H4 | H3 | 120.3° | 120.0° |
| C1 | C2 | N1 | H16 | 28.2° | 95.0° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| C5 | C6 | H11 | H10 | 121.0° | 122.6° |
| C6 | C5 | C4 | H7 | 87.4° | 119.3° |
| C6 | C5 | H9 | H8 | 121.3° | 121.4° |
| C5 | C6 | C7 | H13 | 120.7° | 156.2° |
| C5 | C6 | C7 | H12 | 118.5° | 80.5° |
| C2 | N1 | C9 | H16 | 122.1° | 180.0° |
| C2 | N1 | C9 | C12 | 167.0° | 180.0° |
| C2 | N1 | C9 | N2 | 13.4° | 0.0° |
| N1 | C2 | C3 | H6 | 176.0° | 55.0° |
| N1 | C2 | C3 | H5 | 57.8° | 175.0° |
| N1 | C2 | C1 | H4 | 161.6° | 55.0° |
| N1 | C2 | C1 | H3 | 41.4° | 175.0° |
| N1 | C9 | C12 | N2 | 179.6° | 180.0° |
| N1 | C9 | C12 | C13 | 0.0° | 0.1° |
| N1 | C9 | C12 | C11 | 179.7° | 180.0° |
| N1 | C9 | N2 | C10 | 179.7° | 180.0° |
| C9 | N1 | C2 | H1 | 24.2° | 35.0° |
| C9 | C12 | C13 | C11 | 179.7° | 180.0° |
| C9 | C12 | C13 | C14 | 179.9° | 179.9° |
| C12 | C9 | N2 | C10 | 0.2° | 0.0° |
| C9 | C12 | C11 | N4 | 179.6° | 179.9° |
| C9 | C12 | C11 | N3 | 0.1° | 0.0° |
| C9 | C12 | C13 | H18 | 0.2° | 0.0° |
| C12 | C9 | N1 | H16 | 70.9° | 0.1° |
| N2 | C9 | C12 | C13 | 179.6° | 180.0° |
| N2 | C9 | C12 | C11 | 0.1° | 0.0° |
| C9 | N2 | C10 | N3 | 0.0° | 0.0° |
| C9 | N2 | C10 | H17 | 180.0° | 180.0° |
| N2 | C9 | N1 | H16 | 108.7° | 180.0° |
| C12 | C13 | C14 | H18 | 180.0° | 179.9° |
| C12 | C13 | C14 | N4 | 0.9° | 0.0° |
| C13 | C12 | C11 | N4 | 0.2° | 0.0° |
| C13 | C12 | C11 | N3 | 179.9° | 180.0° |
| C12 | C13 | C14 | H19 | 179.1° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C14 | N4 | H19 | 180.0° | 180.0° |
| C13 | C14 | N4 | C11 | 1.1° | 0.0° |
| C13 | C14 | N4 | H20 | 178.9° | 180.0° |
| C12 | C11 | N4 | C14 | 0.8° | 0.0° |
| C12 | C11 | N4 | N3 | 179.8° | 179.9° |
| C12 | C11 | N3 | C10 | 0.3° | 0.0° |
| C11 | C12 | C13 | H18 | 179.5° | 179.9° |
| C12 | C11 | N4 | H20 | 179.2° | 180.0° |
| N2 | C10 | N3 | C11 | 0.2° | 0.0° |
| N2 | C10 | N3 | H17 | 180.0° | 180.0° |
| C14 | N4 | C11 | H20 | 180.0° | 180.0° |
| C14 | N4 | C11 | N3 | 179.5° | 179.9° |
| N4 | C14 | C13 | H18 | 179.0° | 179.9° |
| N4 | C11 | N3 | C10 | 179.4° | 179.9° |
| C11 | N4 | C14 | H19 | 178.9° | 180.0° |
| C11 | N3 | C10 | H17 | 179.8° | 180.0° |
| N3 | C11 | N4 | H20 | 0.5° | 0.1° |
| H6 | C3 | C2 | H1 | 64.1° | 175.0° |
| H6 | C3 | C4 | H7 | 133.4° | 173.6° |
| H5 | C3 | C2 | H1 | 177.7° | 65.0° |
| H5 | C3 | C4 | H7 | 15.2° | 66.4° |
| H11 | C6 | C5 | H9 | 139.1° | 145.7° |
| H11 | C6 | C5 | H8 | 18.3° | 24.3° |
| H11 | C6 | C7 | H13 | 1.1° | 37.6° |
| H11 | C6 | C7 | H12 | 121.9° | 160.8° |
| H10 | C6 | C5 | H9 | 18.5° | 23.1° |
| H10 | C6 | C5 | H8 | 102.4° | 98.3° |
| H10 | C6 | C7 | H13 | 119.6° | 85.0° |
| H10 | C6 | C7 | H12 | 1.2° | 38.2° |
| H19 | C14 | C13 | H18 | 1.0° | 0.1° |
| H19 | C14 | N4 | H20 | 1.1° | 0.1° |
| H4 | C1 | C2 | H1 | 42.8° | 65.0° |
| H4 | C1 | O1 | H2 | 60.1° | 60.1° |
| H3 | C1 | C2 | H1 | 77.3° | 55.0° |
| H3 | C1 | O1 | H2 | 60.1° | 60.0° |
| H1 | C2 | N1 | H16 | 146.3° | 145.0° |
| H7 | C4 | C5 | H9 | 153.0° | 0.0° |
| H7 | C4 | C5 | H8 | 32.1° | 121.4° |
| H7 | C4 | C8 | H14 | 152.3° | 23.0° |
| H7 | C4 | C8 | H15 | 31.5° | 145.7° |
| H13 | C7 | C8 | H14 | 137.3° | 85.1° |
| H13 | C7 | C8 | H15 | 16.6° | 37.6° |
| H12 | C7 | C8 | H14 | 16.5° | 38.2° |
| H12 | C7 | C8 | H15 | 104.2° | 160.9° |
