A1AK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.32Å | |
| C1 | O | doub | 1.22Å | 1.23Å | |
| C2 | C1 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| N1 | C5 | sing | 1.38Å | 1.35Å | |
| C6 | N1 | sing | 1.47Å | 1.45Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C11 | sing | 1.36Å | 1.37Å | |
| C13 | O1 | sing | 1.43Å | 1.44Å | |
| C14 | C13 | sing | 1.53Å | 1.60Å | |
| O2 | C14 | sing | 1.43Å | 1.44Å | |
| C10 | O2 | sing | 1.36Å | 1.37Å | |
| C15 | C6 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C17 | C15 | sing | 1.53Å | 1.53Å | |
| C5 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| N2 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C19 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C19 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 121.7° | 120.0° |
| C | N | H5 | 119.2° | 120.1° |
| N | C | H3 | 109.5° | 109.4° |
| N | C | H4 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C1 | O | 122.6° | 120.0° |
| N | C1 | C2 | 116.3° | 120.0° |
| C1 | N | H5 | 119.1° | 120.0° |
| O | C1 | C2 | 121.0° | 120.0° |
| C1 | C2 | C3 | 128.2° | 125.5° |
| C1 | C2 | N4 | 122.5° | 125.5° |
| C2 | C3 | C4 | 107.1° | 107.6° |
| C3 | C2 | N4 | 109.2° | 109.0° |
| C2 | C3 | H6 | 126.5° | 126.2° |
| C3 | C4 | C5 | 136.7° | 134.5° |
| C3 | C4 | C19 | 107.1° | 107.2° |
| C4 | C3 | H6 | 126.4° | 126.2° |
| C4 | C5 | N1 | 119.8° | 120.8° |
| C4 | C5 | N2 | 120.5° | 118.4° |
| C5 | C4 | C19 | 115.8° | 118.3° |
| C5 | N1 | C6 | 125.7° | 120.0° |
| N1 | C5 | N2 | 118.8° | 120.8° |
| C5 | N1 | H7 | 105.3° | 120.0° |
| N1 | C6 | C7 | 111.5° | 109.5° |
| N1 | C6 | C15 | 111.8° | 109.4° |
| C6 | N1 | H7 | 105.3° | 120.0° |
| N1 | C6 | H | 107.4° | 109.5° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C6 | C7 | C12 | 119.6° | 120.0° |
| C7 | C6 | C15 | 112.7° | 109.5° |
| C7 | C6 | H | 106.7° | 109.5° |
| C7 | C8 | C9 | 121.2° | 120.2° |
| C8 | C7 | C12 | 119.0° | 120.1° |
| C7 | C8 | H8 | 119.4° | 119.9° |
| C8 | C9 | C10 | 119.6° | 120.1° |
| C9 | C8 | H8 | 119.4° | 119.9° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C9 | C10 | C11 | 120.0° | 119.8° |
| C9 | C10 | O2 | 118.1° | 119.4° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C10 | C11 | C12 | 119.8° | 119.8° |
| C10 | C11 | O1 | 122.0° | 120.8° |
| C11 | C10 | O2 | 121.9° | 120.8° |
| C11 | C12 | C7 | 120.4° | 120.1° |
| C12 | C11 | O1 | 118.2° | 119.4° |
| C11 | C12 | H10 | 119.8° | 120.0° |
| C7 | C12 | H10 | 119.8° | 120.0° |
| C11 | O1 | C13 | 113.8° | 116.7° |
| O1 | C13 | C14 | 115.0° | 108.2° |
| O1 | C13 | H12 | 108.1° | 109.7° |
| O1 | C13 | H11 | 108.1° | 109.7° |
| C13 | C14 | O2 | 116.5° | 108.4° |
| C14 | C13 | H12 | 108.1° | 109.7° |
| C14 | C13 | H11 | 108.1° | 109.8° |
| C13 | C14 | H14 | 107.7° | 109.7° |
| C13 | C14 | H13 | 107.7° | 109.7° |
| C14 | O2 | C10 | 113.1° | 116.8° |
| O2 | C14 | H14 | 107.7° | 109.5° |
| O2 | C14 | H13 | 107.7° | 109.8° |
| C6 | C15 | C16 | 111.7° | 109.5° |
| C6 | C15 | C17 | 111.4° | 109.4° |
| C15 | C6 | H | 106.3° | 109.5° |
| C6 | C15 | H15 | 107.7° | 109.5° |
| C16 | C15 | C17 | 109.9° | 109.4° |
| C16 | C15 | H15 | 108.0° | 109.5° |
| C15 | C16 | H17 | 109.5° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.4° |
| C15 | C16 | H18 | 109.4° | 109.5° |
| C17 | C15 | H15 | 107.9° | 109.5° |
| C15 | C17 | H20 | 109.5° | 109.5° |
| C15 | C17 | H21 | 109.5° | 109.5° |
| C15 | C17 | H19 | 109.5° | 109.4° |
| C5 | N2 | C18 | 116.8° | 121.1° |
| N2 | C18 | N3 | 128.8° | 122.7° |
| N2 | C18 | H22 | 115.6° | 118.6° |
| C18 | N3 | C19 | 112.8° | 120.8° |
| N3 | C18 | H22 | 115.6° | 118.7° |
| N3 | C19 | C4 | 125.1° | 118.6° |
| N3 | C19 | N4 | 126.8° | 133.9° |
| C4 | C19 | N4 | 108.1° | 107.4° |
| C19 | N4 | C2 | 108.4° | 108.9° |
| C19 | N4 | H1 | 125.8° | 125.6° |
| C2 | N4 | H1 | 125.8° | 125.5° |
| H12 | C13 | H11 | 109.5° | 109.7° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H20 | C17 | H19 | 109.5° | 109.5° |
| H21 | C17 | H19 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
| H3 | C | H2 | 109.4° | 109.5° |
| H4 | C | H2 | 109.5° | 109.5° |
| H17 | C16 | H16 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H16 | C16 | H18 | 109.5° | 109.5° |
| H14 | C14 | H13 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H5 | 180.0° | 180.0° |
| C | N | C1 | O | 0.7° | 0.0° |
| C | N | C1 | C2 | 178.9° | 180.0° |
| N | C | H3 | H4 | 120.0° | 119.9° |
| N | C | H3 | H2 | 120.0° | 120.0° |
| N | C | H4 | H2 | 120.0° | 120.0° |
| N | C1 | O | C2 | 178.1° | 180.0° |
| N | C1 | C2 | C3 | 163.2° | 180.0° |
| N | C1 | C2 | N4 | 12.4° | 0.0° |
| C1 | N | C | H3 | 180.0° | 179.9° |
| C1 | N | C | H4 | 60.0° | 60.0° |
| C1 | N | C | H2 | 60.0° | 60.0° |
| O | C1 | C2 | C3 | 15.1° | 0.0° |
| O | C1 | C2 | N4 | 169.4° | 180.0° |
| O | C1 | N | H5 | 179.3° | 180.0° |
| C1 | C2 | C3 | N4 | 176.0° | 180.0° |
| C1 | C2 | C3 | C4 | 175.4° | 180.0° |
| C1 | C2 | N4 | C19 | 175.8° | 180.0° |
| C2 | C1 | N | H5 | 1.1° | 0.0° |
| C1 | C2 | N4 | H1 | 4.3° | 0.1° |
| C1 | C2 | C3 | H6 | 4.7° | 0.1° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 172.0° | 180.0° |
| C2 | C3 | C4 | C19 | 0.6° | 0.0° |
| C3 | C2 | N4 | C19 | 0.5° | 0.0° |
| C3 | C2 | N4 | H1 | 179.4° | 179.9° |
| C3 | C4 | C5 | C19 | 172.1° | 180.0° |
| C3 | C4 | C5 | N1 | 8.3° | 0.1° |
| C3 | C4 | C5 | N2 | 177.3° | 179.9° |
| C3 | C4 | C19 | N3 | 178.0° | 180.0° |
| C3 | C4 | C19 | N4 | 0.2° | 0.0° |
| C4 | C3 | C2 | N4 | 0.7° | 0.0° |
| C4 | C5 | N1 | N2 | 169.1° | 180.0° |
| C4 | C5 | N1 | C6 | 165.0° | 179.7° |
| C4 | C5 | N2 | C18 | 3.6° | 0.1° |
| C5 | C4 | C19 | N3 | 3.7° | 0.0° |
| C5 | C4 | C19 | N4 | 174.1° | 180.0° |
| C4 | C5 | N1 | H7 | 72.8° | 0.0° |
| C5 | C4 | C3 | H6 | 8.0° | 0.1° |
| C5 | N1 | C6 | H7 | 122.2° | 179.8° |
| C5 | N1 | C6 | C7 | 89.1° | 155.0° |
| C5 | N1 | C6 | C15 | 143.8° | 85.0° |
| N1 | C5 | N2 | C18 | 165.5° | 179.9° |
| N1 | C5 | C4 | C19 | 163.7° | 180.0° |
| C5 | N1 | C6 | H | 27.5° | 34.9° |
| N1 | C6 | C7 | C15 | 126.6° | 120.0° |
| N1 | C6 | C7 | H | 117.0° | 120.0° |
| N1 | C6 | C7 | C8 | 146.9° | 40.0° |
| N1 | C6 | C7 | C12 | 21.6° | 139.7° |
| N1 | C6 | C15 | H | 117.0° | 120.0° |
| N1 | C6 | C15 | C16 | 47.5° | 60.0° |
| N1 | C6 | C15 | C17 | 75.8° | 180.0° |
| C6 | N1 | C5 | N2 | 25.9° | 0.2° |
| N1 | C6 | C15 | H15 | 165.9° | 60.0° |
| C6 | C7 | C8 | C12 | 168.6° | 179.7° |
| C6 | C7 | C8 | C9 | 165.7° | 179.9° |
| C6 | C7 | C12 | C11 | 165.8° | 179.9° |
| C7 | C6 | C15 | H | 116.6° | 120.0° |
| C7 | C6 | C15 | C16 | 78.9° | 180.0° |
| C7 | C6 | C15 | C17 | 157.7° | 60.0° |
| C7 | C6 | N1 | H7 | 148.8° | 25.3° |
| C6 | C7 | C8 | H8 | 14.3° | 0.0° |
| C7 | C6 | C15 | H15 | 39.5° | 60.0° |
| C6 | C7 | C12 | H10 | 14.2° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.5° | 0.0° |
| C8 | C7 | C12 | C11 | 2.9° | 0.4° |
| C8 | C7 | C6 | C15 | 86.4° | 80.0° |
| C8 | C7 | C6 | H | 29.9° | 160.0° |
| C8 | C7 | C12 | H10 | 177.1° | 179.7° |
| C7 | C8 | C9 | H9 | 178.4° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.4° |
| C9 | C8 | C7 | C12 | 3.0° | 0.4° |
| C8 | C9 | C10 | O2 | 176.4° | 179.8° |
| C9 | C10 | C11 | O2 | 176.3° | 179.8° |
| C9 | C10 | C11 | C12 | 0.0° | 0.4° |
| C9 | C10 | C11 | O1 | 179.4° | 179.6° |
| C9 | C10 | O2 | C14 | 144.0° | 163.0° |
| C10 | C9 | C8 | H8 | 178.5° | 180.0° |
| C10 | C11 | C12 | O1 | 179.4° | 180.0° |
| C10 | C11 | C12 | C7 | 1.5° | 0.0° |
| C10 | C11 | O1 | C13 | 35.6° | 17.4° |
| C11 | C10 | O2 | C14 | 32.3° | 16.8° |
| C10 | C11 | C12 | H10 | 178.5° | 179.9° |
| C11 | C10 | C9 | H9 | 179.9° | 179.6° |
| C11 | C12 | C7 | H10 | 180.0° | 179.9° |
| C12 | C11 | O1 | C13 | 143.7° | 162.6° |
| C12 | C11 | C10 | O2 | 176.2° | 179.8° |
| C7 | C12 | C11 | O1 | 179.1° | 180.0° |
| C12 | C7 | C6 | C15 | 105.0° | 100.3° |
| C12 | C7 | C6 | H | 138.7° | 19.7° |
| C12 | C7 | C8 | H8 | 177.0° | 179.7° |
| C11 | O1 | C13 | C14 | 30.4° | 46.3° |
| O1 | C11 | C10 | O2 | 3.1° | 0.2° |
| C11 | O1 | C13 | H12 | 90.5° | 166.0° |
| C11 | O1 | C13 | H11 | 151.2° | 73.4° |
| O1 | C11 | C12 | H10 | 0.9° | 0.1° |
| O1 | C13 | C14 | H12 | 120.8° | 119.6° |
| O1 | C13 | C14 | H11 | 120.8° | 119.7° |
| O1 | C13 | C14 | O2 | 2.9° | 59.6° |
| O1 | C13 | H12 | H11 | 117.5° | 120.6° |
| O1 | C13 | C14 | H14 | 118.2° | 59.9° |
| O1 | C13 | C14 | H13 | 123.9° | 179.5° |
| C13 | C14 | O2 | H14 | 121.0° | 119.7° |
| C13 | C14 | O2 | H13 | 121.0° | 119.8° |
| C13 | C14 | O2 | C10 | 33.2° | 45.8° |
| C14 | C13 | H12 | H11 | 117.5° | 120.7° |
| C13 | C14 | H14 | H13 | 116.8° | 120.6° |
| O2 | C14 | C13 | H12 | 123.7° | 179.3° |
| O2 | C14 | C13 | H11 | 117.9° | 60.1° |
| O2 | C14 | H14 | H13 | 116.8° | 120.6° |
| C10 | O2 | C14 | H14 | 87.8° | 73.8° |
| C10 | O2 | C14 | H13 | 154.2° | 165.6° |
| O2 | C10 | C9 | H9 | 3.6° | 0.2° |
| C6 | C15 | C16 | C17 | 124.2° | 119.9° |
| C6 | C15 | C16 | H15 | 118.2° | 120.1° |
| C6 | C15 | C17 | H15 | 118.1° | 120.0° |
| C15 | C6 | N1 | H7 | 21.6° | 94.7° |
| C6 | C15 | C17 | H20 | 180.0° | 59.9° |
| C6 | C15 | C17 | H21 | 60.0° | 180.0° |
| C6 | C15 | C17 | H19 | 60.0° | 60.0° |
| C6 | C15 | C16 | H17 | 180.0° | 60.1° |
| C6 | C15 | C16 | H16 | 60.0° | 180.0° |
| C6 | C15 | C16 | H18 | 60.0° | 59.9° |
| C16 | C15 | C17 | H15 | 117.6° | 120.0° |
| C16 | C15 | C6 | H | 164.5° | 59.9° |
| C16 | C15 | C17 | H20 | 55.7° | 60.0° |
| C16 | C15 | C17 | H21 | 175.7° | 60.0° |
| C16 | C15 | C17 | H19 | 64.4° | 180.0° |
| C15 | C16 | H17 | H16 | 120.0° | 120.0° |
| C15 | C16 | H17 | H18 | 120.0° | 120.0° |
| C15 | C16 | H16 | H18 | 120.0° | 120.0° |
| C17 | C15 | C6 | H | 41.1° | 60.0° |
| C15 | C17 | H20 | H21 | 120.0° | 120.0° |
| C15 | C17 | H20 | H19 | 120.0° | 119.9° |
| C15 | C17 | H21 | H19 | 120.0° | 120.0° |
| C17 | C15 | C16 | H17 | 55.8° | 180.0° |
| C17 | C15 | C16 | H16 | 64.2° | 60.0° |
| C17 | C15 | C16 | H18 | 175.8° | 60.0° |
| C5 | N2 | C18 | N3 | 0.1° | 0.1° |
| N2 | C5 | C4 | C19 | 5.2° | 0.0° |
| N2 | C5 | N1 | H7 | 96.3° | 180.0° |
| C5 | N2 | C18 | H22 | 179.9° | 180.0° |
| N2 | C18 | N3 | H22 | 180.0° | 179.9° |
| N2 | C18 | N3 | C19 | 1.7° | 0.0° |
| C18 | N3 | C19 | C4 | 0.4° | 0.0° |
| C18 | N3 | C19 | N4 | 176.9° | 180.0° |
| N3 | C19 | C4 | N4 | 177.7° | 180.0° |
| N3 | C19 | N4 | C2 | 177.5° | 180.0° |
| N3 | C19 | N4 | H1 | 2.5° | 0.1° |
| C19 | N3 | C18 | H22 | 178.3° | 180.0° |
| C4 | C19 | N4 | C2 | 0.2° | 0.0° |
| C4 | C19 | N4 | H1 | 179.8° | 179.9° |
| C19 | C4 | C3 | H6 | 179.4° | 179.9° |
| C19 | N4 | C2 | H1 | 180.0° | 179.9° |
| N4 | C2 | C3 | H6 | 179.3° | 179.9° |
| H7 | N1 | C6 | H | 94.7° | 145.3° |
| H | C6 | C15 | H15 | 77.1° | 180.0° |
| H8 | C8 | C9 | H9 | 1.6° | 0.0° |
| H12 | C13 | C14 | H14 | 2.7° | 59.7° |
| H12 | C13 | C14 | H13 | 115.3° | 60.9° |
| H11 | C13 | C14 | H14 | 121.0° | 179.6° |
| H11 | C13 | C14 | H13 | 3.1° | 59.8° |
| H15 | C15 | C17 | H20 | 61.9° | 180.0° |
| H15 | C15 | C17 | H21 | 58.1° | 60.0° |
| H15 | C15 | C17 | H19 | 178.1° | 60.0° |
| H15 | C15 | C16 | H17 | 61.8° | 60.0° |
| H15 | C15 | C16 | H16 | 178.2° | 60.0° |
| H15 | C15 | C16 | H18 | 58.2° | 180.0° |
| H20 | C17 | H21 | H19 | 120.0° | 120.0° |
| H5 | N | C | H3 | 0.0° | 0.0° |
| H5 | N | C | H4 | 120.0° | 120.0° |
| H5 | N | C | H2 | 120.0° | 120.0° |
| H3 | C | H4 | H2 | 119.9° | 120.1° |
| H17 | C16 | H16 | H18 | 120.0° | 120.0° |
