A1A90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.57Å | |
| C5 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.60Å | |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| O1 | C8 | sing | 1.43Å | 1.40Å | |
| C8 | C7 | sing | 1.53Å | 1.58Å | |
| C7 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C9 | sing | 1.38Å | 1.41Å | |
| C9 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C9 | N2 | sing | 1.33Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.39Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.41Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| C10 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 120.9° | 120.1° |
| C17 | C16 | C2 | 120.1° | 120.0° |
| C16 | C17 | H20 | 109.5° | 109.4° |
| C16 | C17 | H18 | 109.5° | 109.5° |
| C16 | C17 | H19 | 109.4° | 109.4° |
| C15 | C16 | C2 | 119.0° | 119.9° |
| C16 | C15 | C5 | 123.4° | 120.1° |
| C16 | C15 | H17 | 118.3° | 119.9° |
| C16 | C2 | C1 | 120.8° | 120.0° |
| C16 | C2 | C3 | 118.2° | 120.0° |
| C15 | C5 | C6 | 122.1° | 120.0° |
| C15 | C5 | C4 | 116.4° | 120.0° |
| C5 | C15 | H17 | 118.3° | 120.0° |
| C1 | C2 | C3 | 120.9° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C3 | C4 | 121.8° | 120.0° |
| C2 | C3 | H5 | 119.1° | 120.0° |
| C6 | C5 | C4 | 121.5° | 120.0° |
| C5 | C6 | C7 | 115.1° | 109.4° |
| C5 | C6 | H7 | 108.0° | 109.4° |
| C5 | C6 | H8 | 108.1° | 109.5° |
| C5 | C4 | C3 | 121.1° | 120.0° |
| C5 | C4 | H6 | 119.5° | 120.0° |
| C6 | C7 | C8 | 109.7° | 109.4° |
| C6 | C7 | N1 | 112.4° | 109.5° |
| C7 | C6 | H7 | 108.0° | 109.5° |
| C7 | C6 | H8 | 108.0° | 109.5° |
| C6 | C7 | H1 | 106.9° | 109.5° |
| C4 | C3 | H5 | 119.1° | 120.0° |
| C3 | C4 | H6 | 119.4° | 120.1° |
| O1 | C8 | C7 | 108.7° | 109.5° |
| C8 | O1 | H11 | 109.5° | 114.0° |
| O1 | C8 | H9 | 109.6° | 109.5° |
| O1 | C8 | H10 | 109.7° | 109.5° |
| C8 | C7 | N1 | 112.1° | 109.4° |
| C8 | C7 | H1 | 107.1° | 109.4° |
| C7 | C8 | H9 | 109.7° | 109.4° |
| C7 | C8 | H10 | 109.7° | 109.5° |
| C7 | N1 | C9 | 128.9° | 120.0° |
| N1 | C7 | H1 | 108.2° | 109.5° |
| C7 | N1 | H12 | 104.4° | 119.9° |
| N1 | C9 | C12 | 121.2° | 120.8° |
| N1 | C9 | N2 | 121.4° | 120.9° |
| C9 | N1 | H12 | 104.4° | 120.1° |
| C12 | C9 | N2 | 117.4° | 118.3° |
| C9 | C12 | C13 | 139.6° | 135.2° |
| C9 | C12 | C11 | 115.4° | 118.6° |
| C9 | N2 | C10 | 120.1° | 121.0° |
| C12 | C13 | C14 | 108.9° | 106.8° |
| C13 | C12 | C11 | 105.0° | 106.2° |
| C12 | C13 | H14 | 125.6° | 126.6° |
| C13 | C14 | N4 | 108.9° | 109.8° |
| C14 | C13 | H14 | 125.6° | 126.6° |
| C13 | C14 | H15 | 125.6° | 125.1° |
| C12 | C11 | N4 | 110.1° | 107.2° |
| C12 | C11 | N3 | 129.5° | 118.6° |
| N2 | C10 | N3 | 128.1° | 122.7° |
| N2 | C10 | H13 | 116.0° | 118.7° |
| C14 | N4 | C11 | 107.1° | 110.0° |
| N4 | C14 | H15 | 125.6° | 125.1° |
| C14 | N4 | H16 | 126.4° | 125.0° |
| N4 | C11 | N3 | 120.3° | 134.3° |
| C11 | N4 | H16 | 126.4° | 125.0° |
| C11 | N3 | C10 | 109.6° | 120.7° |
| N3 | C10 | H13 | 115.9° | 118.6° |
| H3 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H4 | C1 | H2 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H20 | C17 | H18 | 109.5° | 109.5° |
| H20 | C17 | H19 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | C2 | 179.9° | 179.5° |
| C17 | C16 | C15 | C5 | 179.9° | 180.0° |
| C17 | C16 | C2 | C1 | 0.0° | 0.2° |
| C17 | C16 | C2 | C3 | 179.9° | 180.0° |
| C17 | C16 | C15 | H17 | 0.1° | 0.3° |
| C16 | C17 | H20 | H18 | 120.0° | 120.0° |
| C16 | C17 | H20 | H19 | 120.0° | 119.9° |
| C16 | C17 | H18 | H19 | 120.0° | 120.0° |
| C16 | C15 | C5 | H17 | 180.0° | 179.7° |
| C15 | C16 | C2 | C1 | 179.9° | 179.7° |
| C15 | C16 | C2 | C3 | 0.0° | 0.5° |
| C16 | C15 | C5 | C6 | 179.8° | 179.7° |
| C16 | C15 | C5 | C4 | 0.1° | 0.3° |
| C15 | C16 | C17 | H20 | 90.0° | 90.0° |
| C15 | C16 | C17 | H18 | 150.0° | 150.0° |
| C15 | C16 | C17 | H19 | 30.0° | 30.0° |
| C2 | C16 | C15 | C5 | 0.1° | 0.5° |
| C16 | C2 | C1 | C3 | 179.9° | 179.8° |
| C16 | C2 | C3 | C4 | 0.4° | 0.3° |
| C16 | C2 | C1 | H3 | 89.9° | 90.2° |
| C16 | C2 | C1 | H4 | 150.0° | 29.8° |
| C16 | C2 | C1 | H2 | 30.0° | 149.7° |
| C16 | C2 | C3 | H5 | 179.6° | 179.8° |
| C2 | C16 | C15 | H17 | 179.8° | 179.7° |
| C2 | C16 | C17 | H20 | 90.0° | 90.6° |
| C2 | C16 | C17 | H18 | 30.1° | 29.5° |
| C2 | C16 | C17 | H19 | 150.0° | 149.5° |
| C15 | C5 | C6 | C4 | 179.7° | 180.0° |
| C15 | C5 | C6 | C7 | 119.2° | 90.0° |
| C15 | C5 | C4 | C3 | 0.5° | 0.0° |
| C15 | C5 | C4 | H6 | 179.5° | 180.0° |
| C15 | C5 | C6 | H7 | 1.6° | 30.0° |
| C15 | C5 | C6 | H8 | 120.0° | 150.0° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C2 | C1 | H3 | H4 | 120.0° | 119.9° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H4 | H2 | 120.0° | 119.9° |
| C1 | C2 | C3 | H5 | 0.3° | 0.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 90.0° | 90.0° |
| C3 | C2 | C1 | H4 | 30.0° | 150.0° |
| C3 | C2 | C1 | H2 | 150.0° | 30.0° |
| C2 | C3 | C4 | H6 | 179.4° | 180.0° |
| C5 | C6 | C7 | H7 | 120.8° | 119.9° |
| C5 | C6 | C7 | H8 | 120.8° | 120.0° |
| C6 | C5 | C4 | C3 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 161.7° | 175.0° |
| C5 | C6 | C7 | N1 | 72.7° | 65.0° |
| C6 | C5 | C4 | H6 | 0.2° | 0.1° |
| C5 | C6 | H7 | H8 | 117.5° | 120.0° |
| C5 | C6 | C7 | H1 | 45.9° | 55.0° |
| C6 | C5 | C15 | H17 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 61.1° | 90.0° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C5 | C4 | C3 | H5 | 179.4° | 179.9° |
| C4 | C5 | C6 | H7 | 178.1° | 150.0° |
| C4 | C5 | C6 | H8 | 59.7° | 30.0° |
| C4 | C5 | C15 | H17 | 179.9° | 180.0° |
| C6 | C7 | C8 | O1 | 61.8° | 55.0° |
| C6 | C7 | C8 | N1 | 125.7° | 120.0° |
| C6 | C7 | C8 | H1 | 115.7° | 120.0° |
| C6 | C7 | N1 | H1 | 117.8° | 120.1° |
| C6 | C7 | N1 | C9 | 164.7° | 155.0° |
| C7 | C6 | H7 | H8 | 117.4° | 120.0° |
| C6 | C7 | C8 | H9 | 178.4° | 65.0° |
| C6 | C7 | C8 | H10 | 58.1° | 175.0° |
| C6 | C7 | N1 | H12 | 72.7° | 25.0° |
| O1 | C8 | C7 | H9 | 119.8° | 120.0° |
| O1 | C8 | C7 | H10 | 119.9° | 120.0° |
| O1 | C8 | C7 | N1 | 172.6° | 65.0° |
| O1 | C8 | C7 | H1 | 54.0° | 175.0° |
| O1 | C8 | H9 | H10 | 120.4° | 120.0° |
| C8 | C7 | N1 | H1 | 118.0° | 120.0° |
| C8 | C7 | N1 | C9 | 71.0° | 85.0° |
| C7 | C8 | O1 | H11 | 180.0° | 180.0° |
| C8 | C7 | C6 | H7 | 40.9° | 55.1° |
| C8 | C7 | C6 | H8 | 77.4° | 65.0° |
| C7 | C8 | H9 | H10 | 120.4° | 120.0° |
| C8 | C7 | N1 | H12 | 51.5° | 95.0° |
| C7 | N1 | C9 | H12 | 122.6° | 180.0° |
| C7 | N1 | C9 | C12 | 176.6° | 180.0° |
| C7 | N1 | C9 | N2 | 3.6° | 0.8° |
| N1 | C7 | C6 | H7 | 166.5° | 175.0° |
| N1 | C7 | C6 | H8 | 48.1° | 55.0° |
| N1 | C7 | C8 | H9 | 52.7° | 175.0° |
| N1 | C7 | C8 | H10 | 67.6° | 55.0° |
| N1 | C9 | C12 | N2 | 179.9° | 179.2° |
| N1 | C9 | C12 | C13 | 0.4° | 0.7° |
| N1 | C9 | C12 | C11 | 180.0° | 180.0° |
| N1 | C9 | N2 | C10 | 179.8° | 179.7° |
| C9 | N1 | C7 | H1 | 46.9° | 34.9° |
| C9 | C12 | C13 | C11 | 179.6° | 179.4° |
| C9 | C12 | C13 | C14 | 179.9° | 179.4° |
| C12 | C9 | N2 | C10 | 0.1° | 0.5° |
| C9 | C12 | C11 | N4 | 179.9° | 179.5° |
| C9 | C12 | C11 | N3 | 0.2° | 0.4° |
| C9 | C12 | C13 | H14 | 0.1° | 0.6° |
| C12 | C9 | N1 | H12 | 54.0° | 0.0° |
| N2 | C9 | C12 | C13 | 179.7° | 179.9° |
| N2 | C9 | C12 | C11 | 0.1° | 0.7° |
| C9 | N2 | C10 | N3 | 0.2° | 0.1° |
| C9 | N2 | C10 | H13 | 179.8° | 179.7° |
| N2 | C9 | N1 | H12 | 126.1° | 179.2° |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| C12 | C13 | C14 | N4 | 0.3° | 0.0° |
| C13 | C12 | C11 | N4 | 0.2° | 0.0° |
| C13 | C12 | C11 | N3 | 180.0° | 180.0° |
| C12 | C13 | C14 | H15 | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C13 | C14 | N4 | H15 | 180.0° | 179.9° |
| C13 | C14 | N4 | C11 | 0.1° | 0.0° |
| C13 | C14 | N4 | H16 | 179.8° | 180.0° |
| C12 | C11 | N4 | C14 | 0.0° | 0.0° |
| C12 | C11 | N4 | N3 | 179.8° | 179.9° |
| C12 | C11 | N3 | C10 | 0.1° | 0.1° |
| C11 | C12 | C13 | H14 | 179.7° | 180.0° |
| C12 | C11 | N4 | H16 | 180.0° | 180.0° |
| N2 | C10 | N3 | C11 | 0.1° | 0.4° |
| N2 | C10 | N3 | H13 | 180.0° | 179.6° |
| C14 | N4 | C11 | H16 | 180.0° | 180.0° |
| C14 | N4 | C11 | N3 | 179.9° | 179.9° |
| N4 | C14 | C13 | H14 | 179.7° | 180.0° |
| N4 | C11 | N3 | C10 | 179.9° | 180.0° |
| C11 | N4 | C14 | H15 | 179.9° | 179.9° |
| C11 | N3 | C10 | H13 | 179.9° | 180.0° |
| N3 | C11 | N4 | H16 | 0.1° | 0.0° |
| H11 | O1 | C8 | H9 | 60.2° | 60.0° |
| H11 | O1 | C8 | H10 | 60.1° | 60.0° |
| H3 | C1 | H4 | H2 | 119.9° | 120.1° |
| H5 | C3 | C4 | H6 | 0.6° | 0.0° |
| H7 | C6 | C7 | H1 | 74.9° | 64.9° |
| H8 | C6 | C7 | H1 | 166.7° | 175.0° |
| H1 | C7 | C8 | H9 | 65.9° | 55.0° |
| H1 | C7 | C8 | H10 | 173.8° | 65.0° |
| H1 | C7 | N1 | H12 | 169.5° | 145.0° |
| H14 | C13 | C14 | H15 | 0.3° | 0.1° |
| H15 | C14 | N4 | H16 | 0.2° | 0.1° |
| H20 | C17 | H18 | H19 | 120.0° | 120.0° |
