A1A76
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 | 1.54Å | 1.50Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C3 | C4 | sing | 1.55Å | 1.50Å | |
| C3 | C2 | sing | 1.55Å | 1.56Å | |
| C4 | C8 | sing | 1.55Å | 1.55Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.55Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C8 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | N1 | sing | 1.48Å | 1.50Å | |
| N1 | C9 | sing | 1.38Å | 1.39Å | |
| C9 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C9 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.38Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C10 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | 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 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | 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) |
| C6 | C5 | C4 | 104.0° | 106.7° |
| C5 | C6 | C7 | 109.7° | 104.1° |
| C5 | C6 | H11 | 109.4° | 110.5° |
| C5 | C6 | H12 | 109.4° | 110.6° |
| C6 | C5 | H9 | 110.8° | 110.0° |
| C6 | C5 | H10 | 110.8° | 110.0° |
| C5 | C4 | C3 | 120.8° | 109.1° |
| C5 | C4 | C8 | 105.6° | 106.7° |
| C5 | C4 | H2 | 108.8° | 112.6° |
| C4 | C5 | H9 | 110.8° | 110.0° |
| C4 | C5 | H10 | 110.8° | 110.0° |
| C6 | C7 | C8 | 104.6° | 103.2° |
| C7 | C6 | H11 | 109.4° | 110.5° |
| C7 | C6 | H12 | 109.4° | 110.5° |
| C6 | C7 | H14 | 110.7° | 110.7° |
| C6 | C7 | H13 | 110.7° | 110.6° |
| C4 | C3 | C2 | 102.6° | 101.8° |
| C3 | C4 | C8 | 103.9° | 103.1° |
| C4 | C3 | H8 | 111.1° | 111.0° |
| C4 | C3 | H7 | 111.2° | 111.0° |
| C3 | C4 | H2 | 108.8° | 112.3° |
| C3 | C2 | C1 | 107.1° | 110.4° |
| C3 | C2 | N1 | 107.6° | 104.8° |
| C2 | C3 | H8 | 111.1° | 110.9° |
| C2 | C3 | H7 | 111.2° | 111.0° |
| C3 | C2 | H1 | 111.5° | 110.4° |
| C4 | C8 | C7 | 105.9° | 104.3° |
| C4 | C8 | N1 | 106.6° | 107.1° |
| C8 | C4 | H2 | 108.2° | 112.4° |
| C4 | C8 | H3 | 107.6° | 112.0° |
| O1 | C1 | C2 | 106.0° | 109.5° |
| O1 | C1 | H6 | 110.3° | 109.5° |
| O1 | C1 | H5 | 110.3° | 109.5° |
| C1 | O1 | H4 | 109.5° | 114.0° |
| C7 | C8 | N1 | 119.1° | 108.7° |
| C8 | C7 | H14 | 110.7° | 110.7° |
| C8 | C7 | H13 | 110.6° | 110.7° |
| C7 | C8 | H3 | 108.3° | 111.8° |
| C1 | C2 | N1 | 106.4° | 110.4° |
| C2 | C1 | H6 | 110.3° | 109.5° |
| C2 | C1 | H5 | 110.3° | 109.4° |
| C1 | C2 | H1 | 111.5° | 110.3° |
| C8 | N1 | C2 | 107.1° | 108.7° |
| C8 | N1 | C9 | 125.2° | 111.0° |
| N1 | C8 | H3 | 108.7° | 112.5° |
| C2 | N1 | C9 | 121.9° | 111.0° |
| N1 | C2 | H1 | 112.4° | 110.5° |
| N1 | C9 | N2 | 117.7° | 120.8° |
| N1 | C9 | C12 | 121.8° | 120.8° |
| N2 | C9 | C12 | 120.5° | 118.4° |
| C9 | N2 | C10 | 118.6° | 121.0° |
| C9 | C12 | C13 | 139.8° | 135.1° |
| C9 | C12 | C11 | 114.7° | 118.7° |
| C12 | C13 | C14 | 108.2° | 106.8° |
| C13 | C12 | C11 | 105.6° | 106.2° |
| C12 | C13 | H16 | 125.9° | 126.6° |
| C13 | C14 | N4 | 109.2° | 109.8° |
| C13 | C14 | H17 | 125.4° | 125.1° |
| C14 | C13 | H16 | 125.9° | 126.6° |
| N2 | C10 | N3 | 127.2° | 122.7° |
| N2 | C10 | H15 | 116.4° | 118.6° |
| C12 | C11 | N4 | 109.9° | 107.2° |
| C12 | C11 | N3 | 125.6° | 118.6° |
| C14 | N4 | C11 | 107.1° | 110.0° |
| N4 | C14 | H17 | 125.4° | 125.1° |
| C14 | N4 | H18 | 126.4° | 124.9° |
| C10 | N3 | C11 | 113.4° | 120.7° |
| N3 | C10 | H15 | 116.4° | 118.7° |
| N4 | C11 | N3 | 124.5° | 134.3° |
| C11 | N4 | H18 | 126.4° | 125.0° |
| H8 | C3 | H7 | 109.5° | 110.9° |
| H11 | C6 | H12 | 109.5° | 110.4° |
| H6 | C1 | H5 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 110.0° |
| H14 | C7 | H13 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H9 | 119.1° | 119.3° |
| C6 | C5 | C4 | H10 | 119.1° | 119.3° |
| C5 | C6 | C7 | H11 | 120.0° | 118.7° |
| C5 | C6 | C7 | H12 | 120.1° | 118.8° |
| C6 | C5 | C4 | C3 | 89.8° | 113.1° |
| C6 | C5 | C4 | C8 | 27.4° | 2.3° |
| C5 | C6 | C7 | C8 | 7.0° | 37.8° |
| C5 | C6 | H11 | H12 | 119.9° | 122.7° |
| C6 | C5 | C4 | H2 | 143.3° | 121.5° |
| C6 | C5 | H9 | H10 | 122.6° | 121.4° |
| C5 | C6 | C7 | H14 | 112.2° | 80.6° |
| C5 | C6 | C7 | H13 | 126.2° | 156.3° |
| C4 | C5 | C6 | C7 | 13.1° | 24.9° |
| C5 | C4 | C3 | C8 | 118.1° | 113.2° |
| C5 | C4 | C3 | H2 | 126.8° | 125.6° |
| C5 | C4 | C3 | C2 | 151.9° | 148.3° |
| C5 | C4 | C8 | H2 | 116.3° | 124.0° |
| C5 | C4 | C8 | C7 | 32.9° | 21.1° |
| C5 | C4 | C8 | N1 | 160.8° | 136.2° |
| C5 | C4 | C3 | H8 | 89.2° | 30.2° |
| C5 | C4 | C3 | H7 | 33.0° | 93.6° |
| C4 | C5 | C6 | H11 | 106.9° | 143.6° |
| C4 | C5 | C6 | H12 | 133.2° | 93.8° |
| C4 | C5 | H9 | H10 | 122.5° | 121.4° |
| C5 | C4 | C8 | H3 | 82.7° | 100.0° |
| C6 | C7 | C8 | C4 | 23.8° | 36.3° |
| C6 | C7 | C8 | H14 | 119.2° | 118.5° |
| C6 | C7 | C8 | H13 | 119.3° | 118.4° |
| C6 | C7 | C8 | N1 | 143.8° | 150.3° |
| C7 | C6 | H11 | H12 | 119.9° | 122.5° |
| C7 | C6 | C5 | H9 | 106.0° | 144.2° |
| C7 | C6 | C5 | H10 | 132.2° | 94.4° |
| C6 | C7 | H14 | H13 | 122.3° | 123.1° |
| C6 | C7 | C8 | H3 | 91.4° | 84.9° |
| C4 | C3 | C2 | H8 | 118.9° | 118.1° |
| C4 | C3 | C2 | H7 | 118.9° | 118.1° |
| C3 | C4 | C8 | H2 | 115.5° | 121.2° |
| C3 | C4 | C8 | C7 | 95.2° | 93.8° |
| C4 | C3 | C2 | C1 | 138.6° | 156.0° |
| C3 | C4 | C8 | N1 | 32.6° | 21.3° |
| C4 | C3 | C2 | N1 | 24.5° | 37.1° |
| C4 | C3 | H8 | H7 | 123.2° | 123.8° |
| C4 | C3 | C2 | H1 | 99.2° | 81.9° |
| C3 | C4 | C5 | H9 | 151.1° | 127.6° |
| C3 | C4 | C5 | H10 | 29.3° | 6.2° |
| C3 | C4 | C8 | H3 | 149.1° | 145.1° |
| C2 | C3 | C4 | C8 | 33.8° | 35.1° |
| C3 | C2 | C1 | O1 | 66.5° | 55.7° |
| C3 | C2 | C1 | N1 | 114.9° | 115.4° |
| C3 | C2 | C1 | H1 | 122.3° | 122.2° |
| C3 | C2 | N1 | C8 | 4.5° | 24.7° |
| C3 | C2 | N1 | H1 | 123.2° | 118.9° |
| C3 | C2 | N1 | C9 | 158.8° | 147.0° |
| C2 | C3 | H8 | H7 | 123.2° | 123.8° |
| C3 | C2 | C1 | H6 | 174.0° | 175.7° |
| C3 | C2 | C1 | H5 | 53.0° | 64.3° |
| C2 | C3 | C4 | H2 | 81.3° | 86.1° |
| C4 | C8 | C7 | N1 | 120.0° | 114.0° |
| C4 | C8 | C7 | H3 | 115.2° | 121.2° |
| C4 | C8 | N1 | H3 | 115.7° | 123.4° |
| C4 | C8 | N1 | C2 | 16.9° | 2.0° |
| C4 | C8 | N1 | C9 | 136.3° | 124.3° |
| C8 | C4 | C3 | H8 | 152.7° | 83.0° |
| C8 | C4 | C3 | H7 | 85.1° | 153.2° |
| C8 | C4 | C5 | H9 | 91.7° | 121.7° |
| C8 | C4 | C5 | H10 | 146.6° | 117.0° |
| C4 | C8 | C7 | H14 | 95.4° | 82.2° |
| C4 | C8 | C7 | H13 | 143.1° | 154.7° |
| O1 | C1 | C2 | H6 | 119.5° | 120.0° |
| O1 | C1 | C2 | H5 | 119.4° | 120.0° |
| O1 | C1 | C2 | N1 | 178.6° | 59.7° |
| O1 | C1 | H6 | H5 | 121.6° | 120.1° |
| O1 | C1 | C2 | H1 | 55.8° | 177.9° |
| C7 | C8 | N1 | H3 | 124.6° | 124.4° |
| C7 | C8 | N1 | C2 | 102.8° | 114.1° |
| C7 | C8 | N1 | C9 | 104.1° | 123.5° |
| C8 | C7 | C6 | H11 | 127.0° | 156.5° |
| C8 | C7 | C6 | H12 | 113.1° | 81.0° |
| C7 | C8 | C4 | H2 | 149.3° | 145.1° |
| C8 | C7 | H14 | H13 | 122.2° | 123.1° |
| C1 | C2 | N1 | C8 | 119.0° | 143.5° |
| C1 | C2 | N1 | H1 | 122.3° | 122.2° |
| C1 | C2 | N1 | C9 | 86.7° | 94.1° |
| C1 | C2 | C3 | H8 | 102.6° | 37.8° |
| C1 | C2 | C3 | H7 | 19.7° | 85.9° |
| C2 | C1 | H6 | H5 | 121.6° | 120.0° |
| C2 | C1 | O1 | H4 | 180.0° | 180.0° |
| C8 | N1 | C2 | C9 | 154.2° | 122.3° |
| C8 | N1 | C9 | N2 | 155.2° | 58.5° |
| C8 | N1 | C9 | C12 | 26.2° | 121.6° |
| C8 | N1 | C2 | H1 | 118.6° | 94.3° |
| N1 | C8 | C4 | H2 | 82.9° | 99.8° |
| N1 | C8 | C7 | H14 | 24.6° | 31.8° |
| N1 | C8 | C7 | H13 | 96.9° | 91.3° |
| C2 | N1 | C9 | N2 | 5.8° | 62.4° |
| C2 | N1 | C9 | C12 | 175.7° | 117.4° |
| N1 | C2 | C3 | H8 | 143.4° | 81.0° |
| N1 | C2 | C3 | H7 | 94.4° | 155.3° |
| N1 | C2 | C1 | H6 | 59.2° | 60.3° |
| N1 | C2 | C1 | H5 | 61.9° | 179.7° |
| C2 | N1 | C8 | H3 | 132.6° | 121.5° |
| N1 | C9 | N2 | C12 | 178.6° | 179.9° |
| N1 | C9 | C12 | C13 | 1.0° | 0.1° |
| N1 | C9 | N2 | C10 | 178.3° | 179.9° |
| N1 | C9 | C12 | C11 | 178.8° | 179.9° |
| C9 | N1 | C2 | H1 | 35.6° | 28.1° |
| C9 | N1 | C8 | H3 | 20.5° | 0.9° |
| N2 | C9 | C12 | C13 | 177.5° | 180.0° |
| N2 | C9 | C12 | C11 | 2.7° | 0.1° |
| C9 | N2 | C10 | N3 | 1.6° | 0.0° |
| C9 | N2 | C10 | H15 | 178.4° | 179.9° |
| C9 | C12 | C13 | C11 | 179.8° | 180.0° |
| C9 | C12 | C13 | C14 | 180.0° | 180.0° |
| C12 | C9 | N2 | C10 | 3.1° | 0.1° |
| C9 | C12 | C11 | N4 | 179.9° | 180.0° |
| C9 | C12 | C11 | N3 | 0.7° | 0.0° |
| C9 | C12 | C13 | H16 | 0.0° | 0.1° |
| C12 | C13 | C14 | H16 | 180.0° | 179.9° |
| C12 | C13 | C14 | N4 | 0.3° | 0.0° |
| C13 | C12 | C11 | N4 | 0.0° | 0.0° |
| C13 | C12 | C11 | N3 | 179.4° | 180.0° |
| C12 | C13 | C14 | H17 | 179.7° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | N4 | H17 | 180.0° | 180.0° |
| C13 | C14 | N4 | C11 | 0.2° | 0.0° |
| C13 | C14 | N4 | H18 | 179.8° | 179.9° |
| N2 | C10 | N3 | H15 | 180.0° | 179.9° |
| N2 | C10 | N3 | C11 | 0.3° | 0.1° |
| C12 | C11 | N4 | C14 | 0.1° | 0.0° |
| C12 | C11 | N3 | C10 | 0.7° | 0.1° |
| C12 | C11 | N4 | N3 | 179.4° | 180.0° |
| C11 | C12 | C13 | H16 | 179.8° | 180.0° |
| C12 | C11 | N4 | H18 | 179.9° | 180.0° |
| C14 | N4 | C11 | H18 | 180.0° | 179.9° |
| C14 | N4 | C11 | N3 | 179.3° | 180.0° |
| N4 | C14 | C13 | H16 | 179.7° | 179.9° |
| C10 | N3 | C11 | N4 | 178.5° | 179.9° |
| C11 | N4 | C14 | H17 | 179.8° | 180.0° |
| C11 | N3 | C10 | H15 | 179.6° | 180.0° |
| N3 | C11 | N4 | H18 | 0.7° | 0.1° |
| H8 | C3 | C2 | H1 | 19.7° | 160.0° |
| H8 | C3 | C4 | H2 | 37.6° | 155.8° |
| H7 | C3 | C2 | H1 | 141.9° | 36.3° |
| H7 | C3 | C4 | H2 | 159.8° | 32.0° |
| H11 | C6 | C5 | H9 | 134.0° | 97.1° |
| H11 | C6 | C5 | H10 | 12.2° | 24.3° |
| H11 | C6 | C7 | H14 | 7.8° | 38.0° |
| H11 | C6 | C7 | H13 | 113.8° | 85.0° |
| H12 | C6 | C5 | H9 | 14.1° | 25.5° |
| H12 | C6 | C5 | H10 | 107.7° | 146.9° |
| H12 | C6 | C7 | H14 | 127.7° | 160.5° |
| H12 | C6 | C7 | H13 | 6.1° | 37.4° |
| H17 | C14 | C13 | H16 | 0.3° | 0.0° |
| H17 | C14 | N4 | H18 | 0.3° | 0.1° |
| H6 | C1 | C2 | H1 | 63.7° | 62.1° |
| H6 | C1 | O1 | H4 | 60.5° | 60.1° |
| H5 | C1 | C2 | H1 | 175.2° | 57.9° |
| H5 | C1 | O1 | H4 | 60.6° | 60.0° |
| H2 | C4 | C5 | H9 | 24.2° | 2.2° |
| H2 | C4 | C5 | H10 | 97.5° | 119.2° |
| H2 | C4 | C8 | H3 | 33.6° | 23.9° |
| H14 | C7 | C8 | H3 | 149.4° | 156.6° |
| H13 | C7 | C8 | H3 | 27.9° | 33.5° |
