A1A72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C13 | sing | 1.74Å | 1.74Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| O2 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | C2 | sing | 1.53Å | 1.61Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C3 | sing | 1.38Å | 1.42Å | |
| C3 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.45Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.40Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C13 | C12 | 117.7° | 120.0° |
| CL1 | C13 | C14 | 120.1° | 120.0° |
| C13 | C12 | C11 | 118.2° | 120.0° |
| C12 | C13 | C14 | 122.2° | 120.0° |
| C13 | C12 | H13 | 120.9° | 120.0° |
| C12 | C11 | C10 | 122.0° | 120.0° |
| C11 | C12 | H13 | 120.9° | 120.0° |
| C12 | C11 | H12 | 119.0° | 120.0° |
| C13 | C14 | C15 | 118.2° | 120.0° |
| C13 | C14 | H14 | 120.9° | 120.0° |
| C11 | C10 | C15 | 117.7° | 120.0° |
| C11 | C10 | C9 | 119.6° | 120.0° |
| C10 | C11 | H12 | 119.0° | 120.0° |
| C14 | C15 | C10 | 121.7° | 120.0° |
| C15 | C14 | H14 | 120.9° | 120.0° |
| C14 | C15 | H15 | 119.2° | 120.0° |
| C15 | C10 | C9 | 122.7° | 120.0° |
| C10 | C15 | H15 | 119.1° | 120.0° |
| C10 | C9 | O2 | 110.7° | 109.5° |
| C10 | C9 | C2 | 110.9° | 109.4° |
| C10 | C9 | H2 | 109.6° | 109.5° |
| O2 | C9 | C2 | 106.1° | 109.4° |
| O2 | C9 | H2 | 111.1° | 109.5° |
| C9 | O2 | H11 | 109.5° | 114.0° |
| C9 | C2 | C1 | 104.7° | 109.5° |
| C9 | C2 | N1 | 110.5° | 109.5° |
| C2 | C9 | H2 | 108.4° | 109.5° |
| C9 | C2 | H1 | 109.9° | 109.4° |
| O1 | C1 | C2 | 107.3° | 109.5° |
| O1 | C1 | H4 | 110.0° | 109.5° |
| O1 | C1 | H5 | 110.0° | 109.4° |
| C1 | O1 | H3 | 109.5° | 114.1° |
| C1 | C2 | N1 | 108.6° | 109.5° |
| C2 | C1 | H4 | 110.0° | 109.5° |
| C2 | C1 | H5 | 110.0° | 109.6° |
| C1 | C2 | H1 | 110.8° | 109.4° |
| C2 | N1 | C3 | 124.6° | 120.0° |
| N1 | C2 | H1 | 112.1° | 109.5° |
| C2 | N1 | H6 | 105.6° | 120.0° |
| N1 | C3 | N2 | 117.5° | 120.9° |
| N1 | C3 | C6 | 120.7° | 120.8° |
| C3 | N1 | H6 | 105.6° | 120.0° |
| N2 | C3 | C6 | 121.8° | 118.3° |
| C3 | N2 | C4 | 117.2° | 121.0° |
| C3 | C6 | C7 | 141.9° | 135.1° |
| C3 | C6 | C5 | 112.4° | 118.6° |
| C6 | C7 | C8 | 107.8° | 106.8° |
| C7 | C6 | C5 | 105.7° | 106.2° |
| C6 | C7 | H8 | 126.1° | 126.6° |
| C7 | C8 | N4 | 108.8° | 109.8° |
| C8 | C7 | H8 | 126.1° | 126.6° |
| C7 | C8 | H9 | 125.6° | 125.1° |
| N2 | C4 | N3 | 127.4° | 122.7° |
| N2 | C4 | H7 | 116.3° | 118.6° |
| C6 | C5 | N4 | 107.9° | 107.1° |
| C6 | C5 | N3 | 127.5° | 118.6° |
| C8 | N4 | C5 | 109.7° | 110.0° |
| N4 | C8 | H9 | 125.6° | 125.1° |
| C8 | N4 | H10 | 125.2° | 125.0° |
| C4 | N3 | C5 | 113.6° | 120.7° |
| N3 | C4 | H7 | 116.3° | 118.7° |
| N4 | C5 | N3 | 124.5° | 134.3° |
| C5 | N4 | H10 | 125.1° | 125.0° |
| H4 | C1 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C13 | C12 | C14 | 179.9° | 180.0° |
| CL1 | C13 | C12 | C11 | 180.0° | 180.0° |
| CL1 | C13 | C14 | C15 | 179.9° | 180.0° |
| CL1 | C13 | C12 | H13 | 0.0° | 0.3° |
| CL1 | C13 | C14 | H14 | 0.1° | 0.0° |
| C13 | C12 | C11 | H13 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | H12 | 179.6° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.5° | 0.0° |
| C12 | C11 | C10 | C9 | 179.9° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.1° | 0.1° |
| C14 | C13 | C12 | H13 | 179.9° | 179.7° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C11 | C10 | C15 | C14 | 0.4° | 0.1° |
| C11 | C10 | C15 | C9 | 179.6° | 179.9° |
| C11 | C10 | C9 | O2 | 146.7° | 34.9° |
| C11 | C10 | C9 | C2 | 95.8° | 85.0° |
| C11 | C10 | C9 | H2 | 23.9° | 154.9° |
| C10 | C11 | C12 | H13 | 179.6° | 179.7° |
| C11 | C10 | C15 | H15 | 179.6° | 180.0° |
| C14 | C15 | C10 | H15 | 180.0° | 179.9° |
| C14 | C15 | C10 | C9 | 180.0° | 180.0° |
| C15 | C10 | C9 | O2 | 33.7° | 145.0° |
| C15 | C10 | C9 | C2 | 83.8° | 95.1° |
| C15 | C10 | C9 | H2 | 156.5° | 24.9° |
| C10 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C10 | C11 | H12 | 179.4° | 180.0° |
| C10 | C9 | O2 | C2 | 120.4° | 120.0° |
| C10 | C9 | O2 | H2 | 122.0° | 120.1° |
| C10 | C9 | C2 | H2 | 120.4° | 120.0° |
| C10 | C9 | C2 | C1 | 150.4° | 175.0° |
| C10 | C9 | C2 | N1 | 92.8° | 55.0° |
| C9 | C10 | C11 | H12 | 0.2° | 0.1° |
| C9 | C10 | C15 | H15 | 0.0° | 0.1° |
| C10 | C9 | C2 | H1 | 31.4° | 65.1° |
| C10 | C9 | O2 | H11 | 180.0° | 59.9° |
| O2 | C9 | C2 | H2 | 119.4° | 120.0° |
| O2 | C9 | C2 | C1 | 89.4° | 55.0° |
| O2 | C9 | C2 | N1 | 27.4° | 65.0° |
| O2 | C9 | C2 | H1 | 151.6° | 174.9° |
| C9 | C2 | C1 | O1 | 45.5° | 55.0° |
| C9 | C2 | C1 | N1 | 118.1° | 120.0° |
| C9 | C2 | C1 | H1 | 118.4° | 119.9° |
| C9 | C2 | N1 | H1 | 123.0° | 120.0° |
| C9 | C2 | N1 | C3 | 172.9° | 155.0° |
| C9 | C2 | C1 | H4 | 165.2° | 175.0° |
| C9 | C2 | C1 | H5 | 74.1° | 65.0° |
| C9 | C2 | N1 | H6 | 65.1° | 25.0° |
| C2 | C9 | O2 | H11 | 59.6° | 60.0° |
| O1 | C1 | C2 | H4 | 119.7° | 120.0° |
| O1 | C1 | C2 | H5 | 119.7° | 120.0° |
| O1 | C1 | C2 | N1 | 163.6° | 65.0° |
| O1 | C1 | H4 | H5 | 121.0° | 119.9° |
| O1 | C1 | C2 | H1 | 72.9° | 175.0° |
| C1 | C2 | N1 | H1 | 122.7° | 120.0° |
| C1 | C2 | N1 | C3 | 72.8° | 85.0° |
| C1 | C2 | C9 | H2 | 30.0° | 65.0° |
| C2 | C1 | H4 | H5 | 121.0° | 120.1° |
| C1 | C2 | N1 | H6 | 49.2° | 95.0° |
| C2 | C1 | O1 | H3 | 180.0° | 180.0° |
| C2 | N1 | C3 | H6 | 122.1° | 180.0° |
| C2 | N1 | C3 | N2 | 5.5° | 0.0° |
| C2 | N1 | C3 | C6 | 174.5° | 180.0° |
| N1 | C2 | C9 | H2 | 146.8° | 175.0° |
| N1 | C2 | C1 | H4 | 76.7° | 55.0° |
| N1 | C2 | C1 | H5 | 43.9° | 175.0° |
| N1 | C3 | N2 | C6 | 180.0° | 180.0° |
| N1 | C3 | C6 | C7 | 0.2° | 0.1° |
| N1 | C3 | N2 | C4 | 179.9° | 180.0° |
| N1 | C3 | C6 | C5 | 179.9° | 180.0° |
| C3 | N1 | C2 | H1 | 49.9° | 35.0° |
| N2 | C3 | C6 | C7 | 179.8° | 179.9° |
| N2 | C3 | C6 | C5 | 0.1° | 0.0° |
| C3 | N2 | C4 | N3 | 0.0° | 0.0° |
| C3 | N2 | C4 | H7 | 180.0° | 180.0° |
| N2 | C3 | N1 | H6 | 116.6° | 180.0° |
| C3 | C6 | C7 | C5 | 179.9° | 179.9° |
| C3 | C6 | C7 | C8 | 180.0° | 180.0° |
| C6 | C3 | N2 | C4 | 0.1° | 0.0° |
| C3 | C6 | C5 | N4 | 179.9° | 180.0° |
| C3 | C6 | C5 | N3 | 0.1° | 0.1° |
| C3 | C6 | C7 | H8 | 0.0° | 0.1° |
| C6 | C3 | N1 | H6 | 63.4° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | N4 | 0.3° | 0.1° |
| C7 | C6 | C5 | N4 | 0.0° | 0.1° |
| C7 | C6 | C5 | N3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H9 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C7 | C8 | N4 | H9 | 180.0° | 180.0° |
| C7 | C8 | N4 | C5 | 0.3° | 0.0° |
| C7 | C8 | N4 | H10 | 179.7° | 179.9° |
| N2 | C4 | N3 | H7 | 180.0° | 180.0° |
| N2 | C4 | N3 | C5 | 0.2° | 0.0° |
| C6 | C5 | N4 | C8 | 0.2° | 0.0° |
| C6 | C5 | N3 | C4 | 0.2° | 0.0° |
| C6 | C5 | N4 | N3 | 180.0° | 179.9° |
| C5 | C6 | C7 | H8 | 179.8° | 180.0° |
| C6 | C5 | N4 | H10 | 179.8° | 179.9° |
| C8 | N4 | C5 | H10 | 180.0° | 179.9° |
| C8 | N4 | C5 | N3 | 179.8° | 180.0° |
| N4 | C8 | C7 | H8 | 179.7° | 180.0° |
| C4 | N3 | C5 | N4 | 179.8° | 180.0° |
| C5 | N4 | C8 | H9 | 179.7° | 180.0° |
| C5 | N3 | C4 | H7 | 179.8° | 180.0° |
| N3 | C5 | N4 | H10 | 0.2° | 0.2° |
| H2 | C9 | C2 | H1 | 89.0° | 55.0° |
| H2 | C9 | O2 | H11 | 58.0° | 180.0° |
| H13 | C12 | C11 | H12 | 0.4° | 0.3° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| H4 | C1 | C2 | H1 | 46.7° | 65.1° |
| H4 | C1 | O1 | H3 | 60.3° | 60.0° |
| H5 | C1 | C2 | H1 | 167.4° | 54.9° |
| H5 | C1 | O1 | H3 | 60.3° | 59.9° |
| H1 | C2 | N1 | H6 | 171.9° | 145.0° |
| H8 | C7 | C8 | H9 | 0.3° | 0.1° |
| H9 | C8 | N4 | H10 | 0.3° | 0.1° |
