A1A88
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | C4 | sing | 1.46Å | 1.48Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.59Å | |
| C3 | C2 | sing | 1.53Å | 1.62Å | |
| C4 | C5 | doub | 1.34Å | 1.42Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.40Å | |
| N1 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.61Å | |
| C2 | N2 | sing | 1.46Å | 1.52Å | |
| N2 | C12 | sing | 1.38Å | 1.47Å | |
| C12 | C15 | doub | 1.40Å | 1.47Å | Aromatic |
| C12 | N3 | sing | 1.33Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.49Å | Aromatic |
| C16 | C17 | doub | 1.34Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.45Å | Aromatic |
| N3 | C13 | doub | 1.32Å | 1.41Å | Aromatic |
| C17 | N5 | sing | 1.37Å | 1.42Å | Aromatic |
| C13 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | N5 | sing | 1.37Å | 1.40Å | Aromatic |
| C14 | N4 | doub | 1.33Å | 1.40Å | Aromatic |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 124.0° | 120.5° |
| C9 | C8 | C7 | 117.3° | 120.6° |
| C9 | C8 | H10 | 121.4° | 119.6° |
| C8 | C9 | H11 | 118.0° | 119.8° |
| C9 | C10 | C11 | 123.7° | 119.7° |
| C9 | C10 | H12 | 118.1° | 120.1° |
| C10 | C9 | H11 | 118.0° | 119.7° |
| C8 | C7 | C6 | 116.4° | 119.8° |
| C8 | C7 | H9 | 121.8° | 120.1° |
| C7 | C8 | H10 | 121.4° | 119.7° |
| C10 | C11 | C6 | 108.0° | 119.9° |
| C10 | C11 | C4 | 143.3° | 134.0° |
| C11 | C10 | H12 | 118.2° | 120.1° |
| C7 | C6 | C11 | 130.7° | 119.3° |
| C7 | C6 | N1 | 122.9° | 133.5° |
| C6 | C7 | H9 | 121.8° | 120.1° |
| C6 | C11 | C4 | 108.7° | 106.1° |
| C11 | C6 | N1 | 106.4° | 107.2° |
| C11 | C4 | C3 | 126.5° | 126.6° |
| C11 | C4 | C5 | 104.8° | 107.0° |
| C6 | N1 | C5 | 110.9° | 109.8° |
| C6 | N1 | H8 | 124.6° | 125.1° |
| C4 | C3 | C2 | 115.6° | 109.5° |
| C3 | C4 | C5 | 128.6° | 126.5° |
| C4 | C3 | H5 | 107.9° | 109.5° |
| C4 | C3 | H6 | 107.9° | 109.5° |
| C3 | C2 | C1 | 111.0° | 109.5° |
| C3 | C2 | N2 | 113.3° | 109.5° |
| C3 | C2 | H1 | 107.0° | 109.4° |
| C2 | C3 | H5 | 107.9° | 109.5° |
| C2 | C3 | H6 | 107.9° | 109.5° |
| C4 | C5 | N1 | 109.1° | 109.9° |
| C4 | C5 | H7 | 125.4° | 125.1° |
| O1 | C1 | C2 | 109.2° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| O1 | C1 | H3 | 109.6° | 109.5° |
| O1 | C1 | H4 | 109.5° | 109.4° |
| N1 | C5 | H7 | 125.4° | 125.0° |
| C5 | N1 | H8 | 124.6° | 125.1° |
| C1 | C2 | N2 | 109.8° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C1 | C2 | H1 | 107.2° | 109.5° |
| C2 | N2 | C12 | 126.0° | 120.0° |
| N2 | C2 | H1 | 108.2° | 109.5° |
| C2 | N2 | H13 | 105.2° | 120.0° |
| N2 | C12 | C15 | 122.8° | 120.8° |
| N2 | C12 | N3 | 121.0° | 120.8° |
| C12 | N2 | H13 | 105.2° | 120.0° |
| C15 | C12 | N3 | 116.2° | 118.3° |
| C12 | C15 | C16 | 139.0° | 135.1° |
| C12 | C15 | C14 | 115.7° | 118.7° |
| C12 | N3 | C13 | 121.7° | 121.0° |
| C15 | C16 | C17 | 108.5° | 106.8° |
| C16 | C15 | C14 | 105.3° | 106.2° |
| C15 | C16 | H15 | 125.8° | 126.6° |
| C16 | C17 | N5 | 108.3° | 109.8° |
| C17 | C16 | H15 | 125.8° | 126.6° |
| C16 | C17 | H16 | 125.8° | 125.1° |
| C15 | C14 | N5 | 108.0° | 107.1° |
| C15 | C14 | N4 | 127.9° | 118.6° |
| N3 | C13 | N4 | 126.7° | 122.7° |
| N3 | C13 | H14 | 116.6° | 118.6° |
| C17 | N5 | C14 | 110.0° | 110.0° |
| N5 | C17 | H16 | 125.9° | 125.1° |
| C17 | N5 | H17 | 125.0° | 125.0° |
| C13 | N4 | C14 | 111.8° | 120.7° |
| N4 | C13 | H14 | 116.6° | 118.6° |
| N5 | C14 | N4 | 124.1° | 134.3° |
| C14 | N5 | H17 | 125.0° | 125.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H11 | 180.0° | 179.7° |
| C9 | C8 | C7 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.5° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C9 | C8 | C7 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | H12 | 179.9° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.3° |
| C9 | C10 | C11 | H12 | 180.0° | 179.5° |
| C9 | C10 | C11 | C6 | 0.1° | 0.5° |
| C9 | C10 | C11 | C4 | 179.7° | 179.6° |
| C10 | C9 | C8 | H10 | 180.0° | 179.7° |
| C8 | C7 | C6 | H9 | 180.0° | 179.9° |
| C8 | C7 | C6 | C11 | 0.0° | 0.0° |
| C8 | C7 | C6 | N1 | 179.9° | 179.9° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.0° | 0.2° |
| C10 | C11 | C6 | C4 | 179.8° | 180.0° |
| C10 | C11 | C6 | N1 | 180.0° | 179.8° |
| C10 | C11 | C4 | C3 | 0.5° | 0.1° |
| C10 | C11 | C4 | C5 | 179.9° | 179.7° |
| C11 | C10 | C9 | H11 | 180.0° | 179.8° |
| C7 | C6 | C11 | N1 | 180.0° | 180.0° |
| C7 | C6 | C11 | C4 | 179.8° | 179.8° |
| C7 | C6 | N1 | C5 | 179.9° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C7 | C6 | N1 | H8 | 0.1° | 0.1° |
| C6 | C11 | C4 | C3 | 179.8° | 180.0° |
| C6 | C11 | C4 | C5 | 0.3° | 0.2° |
| C11 | C6 | N1 | C5 | 0.1° | 0.0° |
| C11 | C6 | C7 | H9 | 180.0° | 179.9° |
| C6 | C11 | C10 | H12 | 179.9° | 180.0° |
| C11 | C6 | N1 | H8 | 179.9° | 180.0° |
| C4 | C11 | C6 | N1 | 0.2° | 0.1° |
| C11 | C4 | C3 | C5 | 179.5° | 179.7° |
| C11 | C4 | C3 | C2 | 133.0° | 84.7° |
| C11 | C4 | C5 | N1 | 0.2° | 0.3° |
| C11 | C4 | C3 | H5 | 12.1° | 35.2° |
| C11 | C4 | C3 | H6 | 106.1° | 155.2° |
| C11 | C4 | C5 | H7 | 179.8° | 179.8° |
| C4 | C11 | C10 | H12 | 0.2° | 0.0° |
| C6 | N1 | C5 | C4 | 0.1° | 0.2° |
| C6 | N1 | C5 | H8 | 180.0° | 179.9° |
| C6 | N1 | C5 | H7 | 179.9° | 179.9° |
| N1 | C6 | C7 | H9 | 0.0° | 0.0° |
| C4 | C3 | C2 | H5 | 120.9° | 120.0° |
| C4 | C3 | C2 | H6 | 120.9° | 120.0° |
| C3 | C4 | C5 | N1 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 173.4° | 175.0° |
| C4 | C3 | C2 | N2 | 62.5° | 65.0° |
| C4 | C3 | C2 | H1 | 56.7° | 55.0° |
| C4 | C3 | H5 | H6 | 117.2° | 120.0° |
| C3 | C4 | C5 | H7 | 0.3° | 0.0° |
| C2 | C3 | C4 | C5 | 46.5° | 95.0° |
| C3 | C2 | C1 | O1 | 57.1° | 55.1° |
| C3 | C2 | C1 | N2 | 126.1° | 120.0° |
| C3 | C2 | C1 | H1 | 116.6° | 120.0° |
| C3 | C2 | N2 | H1 | 118.5° | 120.0° |
| C3 | C2 | N2 | C12 | 148.9° | 155.0° |
| C3 | C2 | C1 | H3 | 177.1° | 65.0° |
| C3 | C2 | C1 | H4 | 62.8° | 175.0° |
| C2 | C3 | H5 | H6 | 117.2° | 120.0° |
| C3 | C2 | N2 | H13 | 88.9° | 25.0° |
| C4 | C5 | N1 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 167.4° | 145.0° |
| C5 | C4 | C3 | H6 | 74.4° | 25.0° |
| C4 | C5 | N1 | H8 | 179.9° | 179.9° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | C2 | H4 | 119.9° | 119.9° |
| O1 | C1 | C2 | N2 | 176.8° | 64.9° |
| O1 | C1 | H3 | H4 | 120.1° | 120.0° |
| O1 | C1 | C2 | H1 | 59.4° | 175.0° |
| C1 | C2 | N2 | H1 | 116.7° | 120.0° |
| C1 | C2 | N2 | C12 | 86.3° | 85.0° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| C2 | C1 | H3 | H4 | 120.1° | 120.0° |
| C1 | C2 | C3 | H5 | 52.5° | 65.0° |
| C1 | C2 | C3 | H6 | 65.8° | 54.9° |
| C1 | C2 | N2 | H13 | 35.9° | 95.0° |
| C2 | N2 | C12 | H13 | 122.2° | 180.0° |
| C2 | N2 | C12 | C15 | 171.7° | 180.0° |
| C2 | N2 | C12 | N3 | 8.1° | 0.3° |
| N2 | C2 | C1 | H3 | 56.8° | 175.0° |
| N2 | C2 | C1 | H4 | 63.3° | 55.0° |
| N2 | C2 | C3 | H5 | 176.6° | 55.0° |
| N2 | C2 | C3 | H6 | 58.4° | 175.0° |
| N2 | C12 | C15 | N3 | 179.8° | 179.7° |
| N2 | C12 | C15 | C16 | 0.5° | 0.3° |
| N2 | C12 | C15 | C14 | 179.9° | 179.8° |
| N2 | C12 | N3 | C13 | 179.8° | 179.7° |
| C12 | N2 | C2 | H1 | 30.4° | 35.0° |
| C12 | C15 | C16 | C14 | 179.7° | 180.0° |
| C12 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C12 | N3 | C13 | 0.0° | 0.0° |
| C12 | C15 | C14 | N5 | 179.8° | 180.0° |
| C12 | C15 | C14 | N4 | 0.1° | 0.0° |
| C12 | C15 | C16 | H15 | 0.1° | 0.0° |
| C15 | C12 | N2 | H13 | 66.1° | 0.0° |
| N3 | C12 | C15 | C16 | 179.7° | 180.0° |
| N3 | C12 | C15 | C14 | 0.1° | 0.0° |
| C12 | N3 | C13 | N4 | 0.1° | 0.0° |
| C12 | N3 | C13 | H14 | 179.9° | 180.0° |
| N3 | C12 | N2 | H13 | 114.1° | 179.7° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | N5 | 0.4° | 0.1° |
| C16 | C15 | C14 | N5 | 0.0° | 0.0° |
| C16 | C15 | C14 | N4 | 179.8° | 180.0° |
| C15 | C16 | C17 | H16 | 179.6° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | C17 | N5 | H16 | 180.0° | 180.0° |
| C16 | C17 | N5 | C14 | 0.4° | 0.1° |
| C16 | C17 | N5 | H17 | 179.6° | 180.0° |
| C15 | C14 | N5 | C17 | 0.2° | 0.0° |
| C15 | C14 | N4 | C13 | 0.0° | 0.0° |
| C15 | C14 | N5 | N4 | 179.8° | 180.0° |
| C14 | C15 | C16 | H15 | 179.8° | 180.0° |
| C15 | C14 | N5 | H17 | 179.8° | 180.0° |
| N3 | C13 | N4 | H14 | 180.0° | 179.9° |
| N3 | C13 | N4 | C14 | 0.1° | 0.0° |
| C17 | N5 | C14 | H17 | 180.0° | 180.0° |
| C17 | N5 | C14 | N4 | 179.9° | 180.0° |
| N5 | C17 | C16 | H15 | 179.6° | 180.0° |
| C13 | N4 | C14 | N5 | 179.8° | 180.0° |
| C14 | N5 | C17 | H16 | 179.6° | 180.0° |
| C14 | N4 | C13 | H14 | 179.9° | 180.0° |
| N4 | C14 | N5 | H17 | 0.1° | 0.0° |
| H2 | O1 | C1 | H3 | 60.1° | 60.0° |
| H2 | O1 | C1 | H4 | 60.0° | 60.0° |
| H3 | C1 | C2 | H1 | 60.5° | 55.0° |
| H4 | C1 | C2 | H1 | 179.4° | 65.1° |
| H1 | C2 | C3 | H5 | 64.2° | 175.0° |
| H1 | C2 | C3 | H6 | 177.5° | 65.0° |
| H1 | C2 | N2 | H13 | 152.6° | 145.0° |
| H7 | C5 | N1 | H8 | 0.1° | 0.1° |
| H9 | C7 | C8 | H10 | 0.0° | 0.1° |
| H10 | C8 | C9 | H11 | 0.0° | 0.1° |
| H12 | C10 | C9 | H11 | 0.1° | 0.3° |
| H15 | C16 | C17 | H16 | 0.4° | 0.0° |
| H16 | C17 | N5 | H17 | 0.4° | 0.0° |
