A1A7A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.58Å | |
| C5 | C4 | sing | 1.53Å | 1.58Å | |
| C5 | O1 | sing | 1.43Å | 1.40Å | |
| C4 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C6 | sing | 1.38Å | 1.38Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C9 | doub | 1.40Å | 1.45Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.48Å | Aromatic |
| C10 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | N5 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N4 | sing | 1.40Å | 1.40Å | |
| C8 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C1 | C2 | C4 | 111.4° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C1 | C2 | H5 | 108.8° | 109.5° |
| C3 | C2 | C4 | 110.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.4° |
| C3 | C2 | H5 | 108.8° | 109.5° |
| C2 | C4 | C5 | 108.2° | 109.5° |
| C2 | C4 | N1 | 112.5° | 109.5° |
| C4 | C2 | H5 | 108.3° | 109.4° |
| C2 | C4 | H1 | 107.5° | 109.5° |
| C4 | C5 | O1 | 108.3° | 109.5° |
| C5 | C4 | N1 | 112.0° | 109.5° |
| C5 | C4 | H1 | 107.5° | 109.4° |
| C4 | C5 | H10 | 109.8° | 109.5° |
| C4 | C5 | H9 | 109.8° | 109.5° |
| O1 | C5 | H10 | 109.7° | 109.4° |
| O1 | C5 | H9 | 109.7° | 109.5° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| C4 | N1 | C6 | 126.5° | 120.0° |
| N1 | C4 | H1 | 108.8° | 109.4° |
| C4 | N1 | H12 | 105.1° | 120.0° |
| N1 | C6 | C9 | 125.9° | 120.8° |
| N1 | C6 | N2 | 112.4° | 120.7° |
| C6 | N1 | H12 | 105.0° | 119.9° |
| C12 | C11 | C10 | 119.7° | 119.9° |
| C11 | C12 | C13 | 124.4° | 120.3° |
| C11 | C12 | H15 | 117.8° | 119.8° |
| C12 | C11 | H14 | 120.2° | 120.1° |
| C11 | C10 | C9 | 139.7° | 133.6° |
| C11 | C10 | C15 | 113.1° | 120.1° |
| C10 | C11 | H14 | 120.1° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.4° |
| C13 | C12 | H15 | 117.8° | 119.9° |
| C12 | C13 | H16 | 120.1° | 119.7° |
| C9 | C6 | N2 | 121.7° | 118.5° |
| C6 | C9 | C10 | 146.5° | 134.6° |
| C6 | C9 | C8 | 110.2° | 118.7° |
| C6 | N2 | C7 | 118.3° | 120.9° |
| C9 | C10 | C15 | 107.2° | 106.3° |
| C10 | C9 | C8 | 103.3° | 106.6° |
| C10 | C15 | C14 | 129.4° | 119.3° |
| C10 | C15 | N5 | 108.9° | 108.3° |
| C9 | C8 | N5 | 112.5° | 108.4° |
| C9 | C8 | N3 | 129.6° | 118.4° |
| C13 | C14 | C15 | 113.5° | 120.0° |
| C13 | C14 | N4 | 123.6° | 120.0° |
| C14 | C13 | H16 | 120.1° | 119.8° |
| N2 | C7 | N3 | 126.4° | 122.6° |
| N2 | C7 | H13 | 116.8° | 118.7° |
| C14 | C15 | N5 | 121.7° | 132.4° |
| C15 | C14 | N4 | 122.9° | 120.0° |
| C15 | N5 | C8 | 108.1° | 110.4° |
| C15 | N5 | H19 | 126.0° | 124.8° |
| C14 | N4 | H18 | 109.5° | 120.0° |
| C14 | N4 | H17 | 109.5° | 120.0° |
| N5 | C8 | N3 | 117.9° | 133.2° |
| C8 | N5 | H19 | 125.9° | 124.8° |
| C8 | N3 | C7 | 113.8° | 120.8° |
| N3 | C7 | H13 | 116.8° | 118.7° |
| H6 | C3 | H8 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C3 | H7 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.4° | 109.5° |
| H4 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.5° |
| H18 | N4 | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 122.7° | 120.0° |
| C1 | C2 | C3 | H5 | 118.5° | 120.0° |
| C1 | C2 | C4 | H5 | 119.5° | 120.0° |
| C1 | C2 | C4 | C5 | 69.0° | 60.7° |
| C1 | C2 | C4 | N1 | 166.7° | 179.3° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H8 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C2 | C1 | H4 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C4 | H1 | 46.9° | 59.3° |
| C3 | C2 | C4 | H5 | 119.1° | 120.0° |
| C3 | C2 | C4 | C5 | 169.6° | 179.3° |
| C3 | C2 | C4 | N1 | 45.3° | 59.3° |
| C2 | C3 | H6 | H8 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H8 | H7 | 120.0° | 120.0° |
| C3 | C2 | C1 | H4 | 180.0° | 66.1° |
| C3 | C2 | C1 | H3 | 60.0° | 173.9° |
| C3 | C2 | C1 | H2 | 60.0° | 54.0° |
| C3 | C2 | C4 | H1 | 74.5° | 60.7° |
| C2 | C4 | C5 | N1 | 124.6° | 120.1° |
| C2 | C4 | C5 | H1 | 115.9° | 120.0° |
| C2 | C4 | C5 | O1 | 162.9° | 54.8° |
| C2 | C4 | N1 | H1 | 119.0° | 120.0° |
| C2 | C4 | N1 | C6 | 155.2° | 84.9° |
| C4 | C2 | C3 | H6 | 57.3° | 180.0° |
| C4 | C2 | C3 | H8 | 62.7° | 60.0° |
| C4 | C2 | C3 | H7 | 177.3° | 60.0° |
| C4 | C2 | C1 | H4 | 57.8° | 53.9° |
| C4 | C2 | C1 | H3 | 177.8° | 66.1° |
| C4 | C2 | C1 | H2 | 62.2° | 174.0° |
| C2 | C4 | C5 | H10 | 77.3° | 65.1° |
| C2 | C4 | C5 | H9 | 43.1° | 174.8° |
| C2 | C4 | N1 | H12 | 33.0° | 95.0° |
| C4 | C5 | O1 | H10 | 119.8° | 120.0° |
| C4 | C5 | O1 | H9 | 119.8° | 120.0° |
| C5 | C4 | N1 | H1 | 118.7° | 119.9° |
| C5 | C4 | N1 | C6 | 82.5° | 155.0° |
| C5 | C4 | C2 | H5 | 50.5° | 59.3° |
| C4 | C5 | H10 | H9 | 120.6° | 120.0° |
| C5 | C4 | N1 | H12 | 155.2° | 25.0° |
| C4 | C5 | O1 | H11 | 180.0° | 180.0° |
| O1 | C5 | C4 | N1 | 72.4° | 65.2° |
| O1 | C5 | C4 | H1 | 47.1° | 174.9° |
| O1 | C5 | H10 | H9 | 120.5° | 120.0° |
| C4 | N1 | C6 | H12 | 122.3° | 180.0° |
| C4 | N1 | C6 | C9 | 138.8° | 180.0° |
| C4 | N1 | C6 | N2 | 40.3° | 0.1° |
| N1 | C4 | C2 | H5 | 73.8° | 60.7° |
| N1 | C4 | C5 | H10 | 47.4° | 174.8° |
| N1 | C4 | C5 | H9 | 167.8° | 54.8° |
| N1 | C6 | C9 | N2 | 179.0° | 180.0° |
| N1 | C6 | C9 | C10 | 0.7° | 0.1° |
| N1 | C6 | C9 | C8 | 179.2° | 180.0° |
| N1 | C6 | N2 | C7 | 179.3° | 180.0° |
| C6 | N1 | C4 | H1 | 36.2° | 35.1° |
| C12 | C11 | C10 | H14 | 180.0° | 179.9° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.5° | 180.0° |
| C12 | C11 | C10 | C15 | 0.3° | 0.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C11 | C12 | C13 | H16 | 179.2° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C10 | C9 | C6 | 0.2° | 0.1° |
| C11 | C10 | C9 | C15 | 179.8° | 179.9° |
| C11 | C10 | C9 | C8 | 179.9° | 180.0° |
| C11 | C10 | C15 | C14 | 0.0° | 0.0° |
| C11 | C10 | C15 | N5 | 179.8° | 180.0° |
| C10 | C11 | C12 | H15 | 179.2° | 180.0° |
| C12 | C13 | C14 | H16 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | N4 | 179.8° | 180.0° |
| C13 | C12 | C11 | H14 | 179.2° | 179.9° |
| C6 | C9 | C10 | C8 | 179.9° | 179.9° |
| C6 | C9 | C10 | C15 | 180.0° | 180.0° |
| C9 | C6 | N2 | C7 | 0.2° | 0.0° |
| C6 | C9 | C8 | N5 | 179.9° | 180.0° |
| C6 | C9 | C8 | N3 | 0.3° | 0.0° |
| C9 | C6 | N1 | H12 | 98.9° | 0.0° |
| N2 | C6 | C9 | C10 | 179.7° | 179.9° |
| N2 | C6 | C9 | C8 | 0.2° | 0.0° |
| C6 | N2 | C7 | N3 | 0.3° | 0.0° |
| C6 | N2 | C7 | H13 | 179.7° | 180.0° |
| N2 | C6 | N1 | H12 | 82.0° | 180.0° |
| C9 | C10 | C15 | C14 | 179.9° | 180.0° |
| C9 | C10 | C15 | N5 | 0.0° | 0.0° |
| C10 | C9 | C8 | N5 | 0.1° | 0.1° |
| C10 | C9 | C8 | N3 | 179.7° | 179.9° |
| C9 | C10 | C11 | H14 | 0.5° | 0.1° |
| C15 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C10 | C15 | C14 | N5 | 179.8° | 180.0° |
| C10 | C15 | C14 | N4 | 179.8° | 180.0° |
| C10 | C15 | N5 | C8 | 0.1° | 0.0° |
| C15 | C10 | C11 | H14 | 179.7° | 180.0° |
| C10 | C15 | N5 | H19 | 179.9° | 179.9° |
| C9 | C8 | N5 | C15 | 0.2° | 0.1° |
| C9 | C8 | N5 | N3 | 179.9° | 180.0° |
| C9 | C8 | N3 | C7 | 0.3° | 0.0° |
| C9 | C8 | N5 | H19 | 179.8° | 180.0° |
| C13 | C14 | C15 | N4 | 179.7° | 180.0° |
| C13 | C14 | C15 | N5 | 179.9° | 180.0° |
| C14 | C13 | C12 | H15 | 179.2° | 180.0° |
| C13 | C14 | N4 | H18 | 180.0° | 0.0° |
| C13 | C14 | N4 | H17 | 60.0° | 180.0° |
| N2 | C7 | N3 | C8 | 0.4° | 0.0° |
| N2 | C7 | N3 | H13 | 180.0° | 180.0° |
| C14 | C15 | N5 | C8 | 180.0° | 180.0° |
| C15 | C14 | C13 | H16 | 179.6° | 180.0° |
| C15 | C14 | N4 | H18 | 0.3° | 180.0° |
| C15 | C14 | N4 | H17 | 120.3° | 0.0° |
| C14 | C15 | N5 | H19 | 0.0° | 0.1° |
| N5 | C15 | C14 | N4 | 0.4° | 0.0° |
| C15 | N5 | C8 | H19 | 180.0° | 179.9° |
| C15 | N5 | C8 | N3 | 179.7° | 179.9° |
| N4 | C14 | C13 | H16 | 0.2° | 0.0° |
| C14 | N4 | H18 | H17 | 120.0° | 180.0° |
| N5 | C8 | N3 | C7 | 179.8° | 180.0° |
| C8 | N3 | C7 | H13 | 179.7° | 179.9° |
| N3 | C8 | N5 | H19 | 0.3° | 0.1° |
| H6 | C3 | H8 | H7 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 61.5° | 60.0° |
| H8 | C3 | C2 | H5 | 178.5° | 60.0° |
| H7 | C3 | C2 | H5 | 58.5° | 180.0° |
| H15 | C12 | C11 | H14 | 0.8° | 0.1° |
| H15 | C12 | C13 | H16 | 0.8° | 0.0° |
| H4 | C1 | H3 | H2 | 120.0° | 120.0° |
| H4 | C1 | C2 | H5 | 61.4° | 173.9° |
| H3 | C1 | C2 | H5 | 58.5° | 53.9° |
| H2 | C1 | C2 | H5 | 178.5° | 66.1° |
| H5 | C2 | C4 | H1 | 166.4° | 179.3° |
| H1 | C4 | C5 | H10 | 166.9° | 54.9° |
| H1 | C4 | C5 | H9 | 72.7° | 65.2° |
| H1 | C4 | N1 | H12 | 86.0° | 145.0° |
| H10 | C5 | O1 | H11 | 60.2° | 60.0° |
| H9 | C5 | O1 | H11 | 60.1° | 60.0° |
