A1A81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.54Å | 1.56Å | |
| C7 | C4 | sing | 1.54Å | 1.55Å | |
| C6 | C5 | sing | 1.54Å | 1.56Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.58Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.54Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| N1 | C8 | sing | 1.38Å | 1.41Å | |
| C8 | C11 | doub | 1.40Å | 1.44Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.46Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.38Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C10 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | 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 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | 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) |
| C6 | C7 | C4 | 89.6° | 87.1° |
| C7 | C6 | C5 | 88.2° | 87.1° |
| C7 | C6 | H10 | 114.5° | 113.6° |
| C7 | C6 | H11 | 114.5° | 113.7° |
| C6 | C7 | H13 | 114.2° | 113.6° |
| C6 | C7 | H12 | 114.2° | 113.6° |
| C7 | C4 | C3 | 116.0° | 113.6° |
| C7 | C4 | C5 | 88.7° | 87.1° |
| C7 | C4 | H7 | 111.4° | 113.7° |
| C4 | C7 | H13 | 114.2° | 113.6° |
| C4 | C7 | H12 | 114.2° | 113.6° |
| C6 | C5 | C4 | 89.5° | 87.1° |
| C5 | C6 | H10 | 114.5° | 113.7° |
| C5 | C6 | H11 | 114.5° | 113.6° |
| C6 | C5 | H8 | 114.2° | 113.6° |
| C6 | C5 | H9 | 114.2° | 113.6° |
| C4 | C3 | C2 | 113.7° | 109.5° |
| C3 | C4 | C5 | 116.1° | 113.6° |
| C4 | C3 | H6 | 108.4° | 109.5° |
| C4 | C3 | H5 | 108.4° | 109.5° |
| C3 | C4 | H7 | 111.4° | 112.8° |
| C3 | C2 | C1 | 107.4° | 109.5° |
| C3 | C2 | N1 | 113.7° | 109.4° |
| C2 | C3 | H6 | 108.4° | 109.5° |
| C2 | C3 | H5 | 108.4° | 109.4° |
| C3 | C2 | H1 | 107.8° | 109.4° |
| O1 | C1 | C2 | 108.0° | 109.5° |
| O1 | C1 | H4 | 109.8° | 109.5° |
| O1 | C1 | H3 | 109.8° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| C5 | C4 | H7 | 111.5° | 113.6° |
| C4 | C5 | H8 | 114.2° | 113.6° |
| C4 | C5 | H9 | 114.2° | 113.6° |
| C1 | C2 | N1 | 111.1° | 109.5° |
| C2 | C1 | H4 | 109.8° | 109.5° |
| C2 | C1 | H3 | 109.8° | 109.4° |
| C1 | C2 | H1 | 107.8° | 109.5° |
| C2 | N1 | C8 | 125.8° | 120.0° |
| N1 | C2 | H1 | 108.8° | 109.5° |
| C2 | N1 | H14 | 105.2° | 120.0° |
| N1 | C8 | C11 | 124.2° | 120.8° |
| N1 | C8 | N2 | 117.8° | 120.8° |
| C8 | N1 | H14 | 105.2° | 120.0° |
| C11 | C8 | N2 | 118.1° | 118.3° |
| C8 | C11 | C12 | 141.4° | 135.1° |
| C8 | C11 | C10 | 114.5° | 118.6° |
| C8 | N2 | C9 | 120.5° | 121.0° |
| C11 | C12 | C13 | 108.7° | 106.8° |
| C12 | C11 | C10 | 104.1° | 106.2° |
| C11 | C12 | H16 | 125.7° | 126.6° |
| C12 | C13 | N4 | 107.2° | 109.8° |
| C13 | C12 | H16 | 125.7° | 126.6° |
| C12 | C13 | H17 | 126.4° | 125.1° |
| C11 | C10 | N4 | 107.7° | 107.1° |
| C11 | C10 | N3 | 127.4° | 118.5° |
| N2 | C9 | N3 | 126.7° | 122.7° |
| N2 | C9 | H15 | 116.6° | 118.6° |
| C13 | N4 | C10 | 112.3° | 110.0° |
| N4 | C13 | H17 | 126.4° | 125.1° |
| C13 | N4 | H18 | 123.8° | 125.0° |
| N4 | C10 | N3 | 124.9° | 134.3° |
| C10 | N4 | H18 | 123.8° | 125.0° |
| C10 | N3 | C9 | 112.8° | 120.8° |
| N3 | C9 | H15 | 116.7° | 118.7° |
| H6 | C3 | H5 | 109.4° | 109.4° |
| H10 | C6 | H11 | 109.5° | 112.9° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.4° | 112.9° |
| H13 | C7 | H12 | 109.4° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C4 | H13 | 116.5° | 114.6° |
| C6 | C7 | C4 | H12 | 116.5° | 114.5° |
| C7 | C6 | C5 | H10 | 116.2° | 114.5° |
| C7 | C6 | C5 | H11 | 116.2° | 114.6° |
| C6 | C7 | C4 | C3 | 103.5° | 140.0° |
| C6 | C7 | C4 | C5 | 15.1° | 25.4° |
| C7 | C6 | H10 | H11 | 130.1° | 131.3° |
| C6 | C7 | C4 | H7 | 127.8° | 89.1° |
| C7 | C6 | C5 | H8 | 101.5° | 140.0° |
| C7 | C6 | C5 | H9 | 131.5° | 89.1° |
| C6 | C7 | H13 | H12 | 129.4° | 131.2° |
| C7 | C4 | C3 | C5 | 102.2° | 97.5° |
| C7 | C4 | C3 | H7 | 128.8° | 131.3° |
| C7 | C4 | C3 | C2 | 176.8° | 87.5° |
| C7 | C4 | C5 | H7 | 112.6° | 114.6° |
| C7 | C4 | C3 | H6 | 56.2° | 32.5° |
| C7 | C4 | C3 | H5 | 62.6° | 152.5° |
| C4 | C7 | C6 | H10 | 131.2° | 140.0° |
| C4 | C7 | C6 | H11 | 101.2° | 89.1° |
| C7 | C4 | C5 | H8 | 101.4° | 140.0° |
| C7 | C4 | C5 | H9 | 131.6° | 89.1° |
| C4 | C7 | H13 | H12 | 129.4° | 131.2° |
| C6 | C5 | C4 | C3 | 103.4° | 140.0° |
| C6 | C5 | C4 | H8 | 116.5° | 114.6° |
| C6 | C5 | C4 | H9 | 116.5° | 114.5° |
| C5 | C6 | H10 | H11 | 130.1° | 131.2° |
| C6 | C5 | C4 | H7 | 127.7° | 89.2° |
| C6 | C5 | H8 | H9 | 129.5° | 131.2° |
| C5 | C6 | C7 | H13 | 131.5° | 89.2° |
| C5 | C6 | C7 | H12 | 101.5° | 139.9° |
| C4 | C3 | C2 | H6 | 120.6° | 120.0° |
| C4 | C3 | C2 | H5 | 120.6° | 120.1° |
| C3 | C4 | C5 | H7 | 128.9° | 130.8° |
| C4 | C3 | C2 | C1 | 167.6° | 175.0° |
| C4 | C3 | C2 | N1 | 44.2° | 65.0° |
| C4 | C3 | H6 | H5 | 118.1° | 120.0° |
| C4 | C3 | C2 | H1 | 76.5° | 55.0° |
| C3 | C4 | C5 | H8 | 140.1° | 105.5° |
| C3 | C4 | C5 | H9 | 13.1° | 25.5° |
| C3 | C4 | C7 | H13 | 13.0° | 25.4° |
| C3 | C4 | C7 | H12 | 140.0° | 105.5° |
| C3 | C2 | C1 | O1 | 67.8° | 55.0° |
| C2 | C3 | C4 | C5 | 74.6° | 175.0° |
| C3 | C2 | C1 | N1 | 125.0° | 120.0° |
| C3 | C2 | C1 | H1 | 115.9° | 120.0° |
| C3 | C2 | N1 | H1 | 120.1° | 119.9° |
| C3 | C2 | N1 | C8 | 140.1° | 155.0° |
| C2 | C3 | H6 | H5 | 118.1° | 119.9° |
| C3 | C2 | C1 | H4 | 52.0° | 175.0° |
| C3 | C2 | C1 | H3 | 172.4° | 65.0° |
| C2 | C3 | C4 | H7 | 54.4° | 43.8° |
| C3 | C2 | N1 | H14 | 97.7° | 25.1° |
| O1 | C1 | C2 | H4 | 119.8° | 120.0° |
| O1 | C1 | C2 | H3 | 119.8° | 120.0° |
| O1 | C1 | C2 | N1 | 57.2° | 65.0° |
| O1 | C1 | H4 | H3 | 120.7° | 120.0° |
| O1 | C1 | C2 | H1 | 176.3° | 175.0° |
| C5 | C4 | C3 | H6 | 46.1° | 65.0° |
| C5 | C4 | C3 | H5 | 164.8° | 55.0° |
| C4 | C5 | C6 | H10 | 131.2° | 139.9° |
| C4 | C5 | C6 | H11 | 101.1° | 89.2° |
| C4 | C5 | H8 | H9 | 129.5° | 131.3° |
| C5 | C4 | C7 | H13 | 131.6° | 89.2° |
| C5 | C4 | C7 | H12 | 101.4° | 140.0° |
| C1 | C2 | N1 | H1 | 118.5° | 120.0° |
| C1 | C2 | N1 | C8 | 98.5° | 85.0° |
| C1 | C2 | C3 | H6 | 71.8° | 64.9° |
| C1 | C2 | C3 | H5 | 47.0° | 55.0° |
| C2 | C1 | H4 | H3 | 120.6° | 119.9° |
| C1 | C2 | N1 | H14 | 23.6° | 94.9° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| C2 | N1 | C8 | H14 | 122.2° | 179.9° |
| C2 | N1 | C8 | C11 | 167.4° | 180.0° |
| C2 | N1 | C8 | N2 | 13.1° | 0.1° |
| N1 | C2 | C3 | H6 | 164.8° | 55.1° |
| N1 | C2 | C3 | H5 | 76.4° | 175.0° |
| N1 | C2 | C1 | H4 | 176.9° | 55.0° |
| N1 | C2 | C1 | H3 | 62.6° | 175.0° |
| N1 | C8 | C11 | N2 | 179.6° | 180.0° |
| N1 | C8 | C11 | C12 | 0.3° | 0.1° |
| N1 | C8 | C11 | C10 | 179.8° | 180.0° |
| N1 | C8 | N2 | C9 | 179.9° | 180.0° |
| C8 | N1 | C2 | H1 | 20.0° | 35.1° |
| C8 | C11 | C12 | C10 | 179.5° | 179.9° |
| C8 | C11 | C12 | C13 | 179.8° | 180.0° |
| C11 | C8 | N2 | C9 | 0.3° | 0.1° |
| C8 | C11 | C10 | N4 | 179.8° | 180.0° |
| C8 | C11 | C10 | N3 | 0.2° | 0.0° |
| C8 | C11 | C12 | H16 | 0.2° | 0.0° |
| C11 | C8 | N1 | H14 | 70.5° | 0.1° |
| N2 | C8 | C11 | C12 | 179.3° | 180.0° |
| N2 | C8 | C11 | C10 | 0.2° | 0.0° |
| C8 | N2 | C9 | N3 | 0.1° | 0.0° |
| C8 | N2 | C9 | H15 | 179.9° | 180.0° |
| N2 | C8 | N1 | H14 | 109.1° | 180.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | N4 | 0.9° | 0.1° |
| C12 | C11 | C10 | N4 | 0.2° | 0.0° |
| C12 | C11 | C10 | N3 | 179.8° | 180.0° |
| C11 | C12 | C13 | H17 | 179.1° | 179.9° |
| C13 | C12 | C11 | C10 | 0.7° | 0.0° |
| C12 | C13 | N4 | H17 | 180.0° | 179.9° |
| C12 | C13 | N4 | C10 | 0.9° | 0.1° |
| C12 | C13 | N4 | H18 | 179.1° | 179.9° |
| C11 | C10 | N4 | C13 | 0.4° | 0.0° |
| C11 | C10 | N4 | N3 | 180.0° | 180.0° |
| C11 | C10 | N3 | C9 | 0.4° | 0.0° |
| C10 | C11 | C12 | H16 | 179.3° | 180.0° |
| C11 | C10 | N4 | H18 | 179.6° | 179.9° |
| N2 | C9 | N3 | C10 | 0.3° | 0.0° |
| N2 | C9 | N3 | H15 | 180.0° | 180.0° |
| C13 | N4 | C10 | H18 | 180.0° | 179.9° |
| C13 | N4 | C10 | N3 | 179.6° | 180.0° |
| N4 | C13 | C12 | H16 | 179.1° | 180.0° |
| N4 | C10 | N3 | C9 | 179.6° | 180.0° |
| C10 | N4 | C13 | H17 | 179.1° | 179.9° |
| C10 | N3 | C9 | H15 | 179.7° | 180.0° |
| N3 | C10 | N4 | H18 | 0.4° | 0.1° |
| H6 | C3 | C2 | H1 | 44.2° | 175.0° |
| H6 | C3 | C4 | H7 | 175.0° | 163.8° |
| H5 | C3 | C2 | H1 | 162.9° | 65.1° |
| H5 | C3 | C4 | H7 | 66.2° | 76.2° |
| H10 | C6 | C5 | H8 | 14.7° | 105.5° |
| H10 | C6 | C5 | H9 | 112.3° | 25.4° |
| H10 | C6 | C7 | H13 | 112.3° | 25.4° |
| H10 | C6 | C7 | H12 | 14.7° | 105.4° |
| H11 | C6 | C5 | H8 | 142.4° | 25.4° |
| H11 | C6 | C5 | H9 | 15.3° | 156.3° |
| H11 | C6 | C7 | H13 | 15.3° | 156.3° |
| H11 | C6 | C7 | H12 | 142.4° | 25.4° |
| H16 | C12 | C13 | H17 | 0.9° | 0.1° |
| H4 | C1 | C2 | H1 | 63.9° | 65.0° |
| H4 | C1 | O1 | H2 | 60.3° | 60.0° |
| H3 | C1 | C2 | H1 | 56.5° | 55.0° |
| H3 | C1 | O1 | H2 | 60.2° | 60.0° |
| H17 | C13 | N4 | H18 | 0.9° | 0.2° |
| H1 | C2 | N1 | H14 | 142.2° | 145.0° |
| H7 | C4 | C5 | H8 | 11.2° | 25.4° |
| H7 | C4 | C5 | H9 | 115.9° | 156.3° |
| H7 | C4 | C7 | H13 | 115.8° | 156.3° |
| H7 | C4 | C7 | H12 | 11.2° | 25.4° |
