A1A87
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.34Å | Aromatic |
| C6 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C4 | sing | 1.47Å | 1.54Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.43Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.60Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.63Å | |
| C2 | N2 | sing | 1.46Å | 1.52Å | |
| N2 | C12 | sing | 1.38Å | 1.43Å | |
| C12 | C15 | doub | 1.40Å | 1.44Å | Aromatic |
| C12 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.46Å | Aromatic |
| C16 | C17 | doub | 1.34Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.44Å | Aromatic |
| N3 | C13 | doub | 1.32Å | 1.38Å | Aromatic |
| C17 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | N4 | doub | 1.33Å | 1.37Å | Aromatic |
| C13 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | 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 | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | 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) |
| C7 | C8 | C9 | 118.4° | 120.7° |
| C8 | C7 | C6 | 114.8° | 119.7° |
| C8 | C7 | H9 | 122.6° | 120.1° |
| C7 | C8 | H10 | 120.8° | 119.7° |
| C8 | C9 | C10 | 124.7° | 120.5° |
| C8 | C9 | H11 | 117.7° | 119.7° |
| C9 | C8 | H10 | 120.8° | 119.6° |
| C7 | C6 | N1 | 122.6° | 133.5° |
| C7 | C6 | C11 | 127.6° | 119.3° |
| C6 | C7 | H9 | 122.6° | 120.1° |
| C9 | C10 | C11 | 122.6° | 119.8° |
| C10 | C9 | H11 | 117.7° | 119.8° |
| C9 | C10 | H12 | 118.7° | 120.1° |
| N1 | C6 | C11 | 109.7° | 107.2° |
| C6 | N1 | C5 | 110.5° | 109.9° |
| C6 | N1 | H8 | 124.8° | 125.0° |
| C6 | C11 | C10 | 111.9° | 120.0° |
| C6 | C11 | C4 | 107.6° | 106.0° |
| N1 | C5 | C4 | 110.0° | 109.9° |
| N1 | C5 | H7 | 125.0° | 125.1° |
| C5 | N1 | H8 | 124.8° | 125.1° |
| C10 | C11 | C4 | 140.5° | 134.0° |
| C11 | C10 | H12 | 118.7° | 120.1° |
| C11 | C4 | C5 | 102.3° | 107.0° |
| C11 | C4 | C3 | 130.5° | 126.5° |
| C5 | C4 | C3 | 127.2° | 126.5° |
| C4 | C5 | H7 | 125.0° | 125.0° |
| O1 | C1 | C2 | 108.4° | 109.4° |
| O1 | C1 | H4 | 109.7° | 109.5° |
| O1 | C1 | H3 | 109.7° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| C1 | C2 | C3 | 112.1° | 109.5° |
| C1 | C2 | N2 | 108.9° | 109.5° |
| C2 | C1 | H4 | 109.7° | 109.4° |
| C2 | C1 | H3 | 109.7° | 109.5° |
| C1 | C2 | H1 | 107.0° | 109.5° |
| C4 | C3 | C2 | 118.1° | 109.5° |
| C4 | C3 | H6 | 107.3° | 109.5° |
| C4 | C3 | H5 | 107.3° | 109.5° |
| C3 | C2 | N2 | 113.9° | 109.5° |
| C2 | C3 | H6 | 107.3° | 109.5° |
| C2 | C3 | H5 | 107.3° | 109.4° |
| C3 | C2 | H1 | 106.7° | 109.5° |
| C2 | N2 | C12 | 125.4° | 120.0° |
| C2 | N2 | H13 | 105.3° | 120.0° |
| N2 | C2 | H1 | 108.0° | 109.5° |
| N2 | C12 | C15 | 123.7° | 120.9° |
| N2 | C12 | N3 | 117.1° | 120.8° |
| C12 | N2 | H13 | 105.4° | 120.0° |
| C15 | C12 | N3 | 119.2° | 118.3° |
| C12 | C15 | C16 | 141.4° | 135.1° |
| C12 | C15 | C14 | 114.2° | 118.7° |
| C12 | N3 | C13 | 119.5° | 121.0° |
| C15 | C16 | C17 | 108.6° | 106.8° |
| C16 | C15 | C14 | 104.4° | 106.2° |
| C15 | C16 | H15 | 125.7° | 126.6° |
| C16 | C17 | N5 | 107.7° | 109.8° |
| C16 | C17 | H16 | 126.1° | 125.1° |
| C17 | C16 | H15 | 125.7° | 126.6° |
| C15 | C14 | N5 | 108.7° | 107.2° |
| C15 | C14 | N4 | 127.3° | 118.5° |
| N3 | C13 | N4 | 127.2° | 122.7° |
| N3 | C13 | H14 | 116.4° | 118.6° |
| C17 | N5 | C14 | 110.6° | 110.0° |
| N5 | C17 | H16 | 126.1° | 125.1° |
| C17 | N5 | H17 | 124.7° | 124.9° |
| N5 | C14 | N4 | 124.0° | 134.3° |
| C14 | N5 | H17 | 124.7° | 125.0° |
| C14 | N4 | C13 | 112.5° | 120.7° |
| N4 | C13 | H14 | 116.4° | 118.7° |
| H6 | C3 | H5 | 109.5° | 109.4° |
| H4 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C8 | C7 | C6 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.3° |
| C8 | C7 | C6 | N1 | 179.9° | 180.0° |
| C8 | C7 | C6 | C11 | 0.1° | 0.3° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | C10 | H11 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.4° |
| C8 | C9 | C10 | H12 | 180.0° | 179.6° |
| C9 | C8 | C7 | H9 | 179.9° | 180.0° |
| C7 | C6 | N1 | C11 | 180.0° | 179.7° |
| C7 | C6 | N1 | C5 | 180.0° | 179.7° |
| C7 | C6 | C11 | C10 | 0.0° | 0.3° |
| C7 | C6 | C11 | C4 | 179.8° | 179.8° |
| C6 | C7 | C8 | H10 | 179.9° | 180.0° |
| C7 | C6 | N1 | H8 | 0.1° | 0.3° |
| C9 | C10 | C11 | C6 | 0.1° | 0.0° |
| C9 | C10 | C11 | H12 | 180.0° | 179.9° |
| C9 | C10 | C11 | C4 | 179.8° | 179.9° |
| C10 | C9 | C8 | H10 | 179.9° | 179.6° |
| C6 | N1 | C5 | H8 | 180.0° | 179.9° |
| N1 | C6 | C11 | C10 | 180.0° | 179.9° |
| N1 | C6 | C11 | C4 | 0.2° | 0.0° |
| C6 | N1 | C5 | C4 | 0.2° | 0.0° |
| C6 | N1 | C5 | H7 | 179.8° | 180.0° |
| N1 | C6 | C7 | H9 | 0.1° | 0.0° |
| C11 | C6 | N1 | C5 | 0.0° | 0.0° |
| C6 | C11 | C10 | C4 | 179.7° | 179.9° |
| C6 | C11 | C4 | C5 | 0.3° | 0.0° |
| C6 | C11 | C4 | C3 | 180.0° | 180.0° |
| C6 | C11 | C10 | H12 | 180.0° | 179.9° |
| C11 | C6 | C7 | H9 | 179.9° | 179.7° |
| C11 | C6 | N1 | H8 | 180.0° | 179.9° |
| N1 | C5 | C4 | C11 | 0.3° | 0.0° |
| N1 | C5 | C4 | H7 | 180.0° | 180.0° |
| N1 | C5 | C4 | C3 | 180.0° | 180.0° |
| C10 | C11 | C4 | C5 | 179.9° | 179.9° |
| C10 | C11 | C4 | C3 | 0.3° | 0.0° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C4 | C5 | C3 | 179.7° | 180.0° |
| C11 | C4 | C3 | C2 | 11.9° | 85.0° |
| C11 | C4 | C3 | H6 | 109.4° | 35.1° |
| C11 | C4 | C3 | H5 | 133.1° | 155.0° |
| C4 | C11 | C10 | H12 | 0.2° | 0.2° |
| C11 | C4 | C5 | H7 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 168.5° | 95.0° |
| C5 | C4 | C3 | H6 | 70.2° | 144.9° |
| C5 | C4 | C3 | H5 | 47.3° | 24.9° |
| C4 | C5 | N1 | H8 | 179.7° | 180.0° |
| O1 | C1 | C2 | H4 | 119.8° | 120.0° |
| O1 | C1 | C2 | H3 | 119.8° | 120.0° |
| O1 | C1 | C2 | C3 | 135.1° | 55.0° |
| O1 | C1 | C2 | N2 | 8.2° | 65.0° |
| O1 | C1 | H4 | H3 | 120.5° | 120.1° |
| O1 | C1 | C2 | H1 | 108.3° | 175.0° |
| C1 | C2 | C3 | C4 | 76.9° | 175.0° |
| C1 | C2 | C3 | N2 | 124.1° | 120.0° |
| C1 | C2 | C3 | H1 | 116.8° | 120.0° |
| C1 | C2 | N2 | H1 | 115.9° | 120.0° |
| C1 | C2 | N2 | C12 | 148.1° | 85.0° |
| C1 | C2 | N2 | H13 | 89.8° | 94.7° |
| C1 | C2 | C3 | H6 | 44.4° | 55.0° |
| C1 | C2 | C3 | H5 | 161.9° | 65.0° |
| C2 | C1 | H4 | H3 | 120.5° | 120.0° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H6 | 121.2° | 120.1° |
| C4 | C3 | C2 | H5 | 121.2° | 120.0° |
| C4 | C3 | C2 | N2 | 47.2° | 65.0° |
| C4 | C3 | H6 | H5 | 116.1° | 120.0° |
| C4 | C3 | C2 | H1 | 166.3° | 55.0° |
| C3 | C4 | C5 | H7 | 0.0° | 0.0° |
| C3 | C2 | N2 | H1 | 118.3° | 120.0° |
| C3 | C2 | N2 | C12 | 86.1° | 155.0° |
| C3 | C2 | N2 | H13 | 36.0° | 25.3° |
| C2 | C3 | H6 | H5 | 116.1° | 120.0° |
| C3 | C2 | C1 | H4 | 105.1° | 65.0° |
| C3 | C2 | C1 | H3 | 15.3° | 175.0° |
| C2 | N2 | C12 | H13 | 122.1° | 179.7° |
| C2 | N2 | C12 | C15 | 166.2° | 179.7° |
| C2 | N2 | C12 | N3 | 14.0° | 0.1° |
| N2 | C2 | C3 | H6 | 168.5° | 174.9° |
| N2 | C2 | C3 | H5 | 74.0° | 55.0° |
| N2 | C2 | C1 | H4 | 128.0° | 175.0° |
| N2 | C2 | C1 | H3 | 111.6° | 55.0° |
| N2 | C12 | C15 | N3 | 179.8° | 179.7° |
| N2 | C12 | C15 | C16 | 0.2° | 0.1° |
| N2 | C12 | C15 | C14 | 180.0° | 180.0° |
| N2 | C12 | N3 | C13 | 179.9° | 180.0° |
| C12 | N2 | C2 | H1 | 32.2° | 35.0° |
| C12 | C15 | C16 | C14 | 179.8° | 180.0° |
| C12 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C12 | N3 | C13 | 0.3° | 0.3° |
| C12 | C15 | C14 | N5 | 179.9° | 180.0° |
| C12 | C15 | C14 | N4 | 0.2° | 0.0° |
| C15 | C12 | N2 | H13 | 44.1° | 0.0° |
| C12 | C15 | C16 | H15 | 0.1° | 0.0° |
| N3 | C12 | C15 | C16 | 180.0° | 179.7° |
| N3 | C12 | C15 | C14 | 0.2° | 0.3° |
| C12 | N3 | C13 | N4 | 0.3° | 0.0° |
| N3 | C12 | N2 | H13 | 136.1° | 179.7° |
| C12 | N3 | C13 | H14 | 179.7° | 179.7° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | N5 | 0.1° | 0.0° |
| C16 | C15 | C14 | N5 | 0.1° | 0.0° |
| C16 | C15 | C14 | N4 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C17 | N5 | H16 | 180.0° | 179.9° |
| C16 | C17 | N5 | C14 | 0.0° | 0.0° |
| C16 | C17 | N5 | H17 | 180.0° | 180.0° |
| C15 | C14 | N5 | C17 | 0.0° | 0.0° |
| C15 | C14 | N5 | N4 | 179.9° | 180.0° |
| C15 | C14 | N4 | C13 | 0.1° | 0.3° |
| C14 | C15 | C16 | H15 | 179.9° | 180.0° |
| C15 | C14 | N5 | H17 | 180.0° | 180.0° |
| N3 | C13 | N4 | C14 | 0.2° | 0.3° |
| N3 | C13 | N4 | H14 | 180.0° | 179.7° |
| C17 | N5 | C14 | H17 | 180.0° | 180.0° |
| C17 | N5 | C14 | N4 | 180.0° | 180.0° |
| N5 | C17 | C16 | H15 | 179.9° | 180.0° |
| N5 | C14 | N4 | C13 | 179.9° | 179.7° |
| C14 | N5 | C17 | H16 | 180.0° | 179.9° |
| C14 | N4 | C13 | H14 | 179.8° | 180.0° |
| N4 | C14 | N5 | H17 | 0.0° | 0.0° |
| H13 | N2 | C2 | H1 | 154.4° | 145.3° |
| H6 | C3 | C2 | H1 | 72.5° | 65.0° |
| H5 | C3 | C2 | H1 | 45.1° | 175.0° |
| H11 | C9 | C10 | H12 | 0.0° | 0.1° |
| H11 | C9 | C8 | H10 | 0.1° | 0.1° |
| H16 | C17 | C16 | H15 | 0.1° | 0.0° |
| H16 | C17 | N5 | H17 | 0.0° | 0.0° |
| H4 | C1 | C2 | H1 | 11.5° | 55.0° |
| H4 | C1 | O1 | H2 | 60.2° | 60.1° |
| H3 | C1 | C2 | H1 | 131.9° | 65.0° |
| H3 | C1 | O1 | H2 | 60.2° | 60.0° |
| H7 | C5 | N1 | H8 | 0.3° | 0.1° |
| H9 | C7 | C8 | H10 | 0.1° | 0.1° |
