A1K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C4 | sing | 1.74Å | 1.73Å | |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.38Å | 1.34Å | |
| C4 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.46Å | 1.36Å | Aromatic |
| C5 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| N6 | C7 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C6 | sing | 1.37Å | 1.34Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | N4 | sing | 1.39Å | 1.34Å | |
| O2 | C15 | doub | 1.22Å | 1.22Å | |
| C15 | C11 | sing | 1.47Å | 1.49Å | |
| C15 | N5 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | N4 | sing | 1.39Å | 1.38Å | |
| C8 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C17 | O3 | sing | 1.43Å | 1.42Å | |
| N5 | C16 | sing | 1.47Å | 1.46Å | |
| N5 | C19 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | O1 | sing | 1.36Å | 1.37Å | |
| C18 | O3 | sing | 1.43Å | 1.42Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| O1 | C14 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C4 | C5 | 123.4° | 126.6° |
| CL1 | C4 | C3 | 127.6° | 126.6° |
| C1 | N1 | C2 | 124.7° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| C1 | N1 | H4 | 105.5° | 120.0° |
| N1 | C2 | C3 | 122.3° | 120.8° |
| N1 | C2 | N6 | 118.2° | 120.8° |
| C2 | N1 | H4 | 105.5° | 120.0° |
| C5 | C4 | C3 | 108.7° | 106.8° |
| C4 | C5 | N2 | 108.7° | 109.8° |
| C4 | C5 | H7 | 125.6° | 125.1° |
| C4 | C3 | C2 | 137.5° | 134.9° |
| C4 | C3 | C6 | 106.4° | 106.2° |
| C5 | N2 | C6 | 108.2° | 110.0° |
| C5 | N2 | H5 | 125.9° | 125.0° |
| N2 | C5 | H7 | 125.6° | 125.1° |
| C3 | C2 | N6 | 119.5° | 118.4° |
| C2 | C3 | C6 | 116.1° | 118.8° |
| C2 | N6 | C7 | 117.9° | 121.0° |
| C3 | C6 | N2 | 107.8° | 107.2° |
| C3 | C6 | N3 | 125.2° | 118.6° |
| N6 | C7 | N3 | 127.6° | 122.5° |
| N6 | C7 | N4 | 120.5° | 118.7° |
| N2 | C6 | N3 | 126.9° | 134.2° |
| C6 | N2 | H5 | 125.9° | 125.0° |
| C6 | N3 | C7 | 113.7° | 120.7° |
| C9 | C10 | C11 | 120.7° | 120.1° |
| C10 | C9 | C8 | 120.2° | 120.1° |
| C10 | C9 | H8 | 119.9° | 119.9° |
| C9 | C10 | H9 | 119.7° | 120.0° |
| C10 | C11 | C15 | 121.2° | 120.1° |
| C10 | C11 | C12 | 119.8° | 119.8° |
| C11 | C10 | H9 | 119.6° | 120.0° |
| C9 | C8 | N4 | 122.1° | 120.0° |
| C9 | C8 | C13 | 119.4° | 120.1° |
| C8 | C9 | H8 | 119.9° | 119.9° |
| N3 | C7 | N4 | 111.8° | 118.8° |
| C7 | N4 | C8 | 129.2° | 120.0° |
| C7 | N4 | H6 | 115.4° | 120.0° |
| O2 | C15 | C11 | 119.0° | 120.1° |
| O2 | C15 | N5 | 122.3° | 120.0° |
| C11 | C15 | N5 | 118.5° | 120.0° |
| C15 | C11 | C12 | 119.0° | 120.1° |
| C15 | N5 | C16 | 122.4° | 121.0° |
| C15 | N5 | C19 | 125.1° | 121.0° |
| C11 | C12 | C13 | 120.2° | 119.9° |
| C11 | C12 | H10 | 119.9° | 120.1° |
| N4 | C8 | C13 | 118.5° | 119.9° |
| C8 | N4 | H6 | 115.4° | 120.1° |
| C8 | C13 | C12 | 119.7° | 120.0° |
| C8 | C13 | O1 | 115.4° | 120.0° |
| C16 | C17 | O3 | 111.7° | 109.2° |
| C17 | C16 | N5 | 109.7° | 108.4° |
| C17 | C16 | H14 | 109.4° | 109.7° |
| C17 | C16 | H15 | 109.4° | 109.7° |
| C16 | C17 | H16 | 108.9° | 109.5° |
| C16 | C17 | H17 | 108.9° | 109.5° |
| C17 | O3 | C18 | 110.1° | 114.1° |
| O3 | C17 | H16 | 108.9° | 109.5° |
| O3 | C17 | H17 | 108.9° | 109.5° |
| C16 | N5 | C19 | 112.5° | 118.0° |
| N5 | C16 | H14 | 109.4° | 109.6° |
| N5 | C16 | H15 | 109.4° | 109.6° |
| N5 | C19 | C18 | 109.9° | 108.4° |
| N5 | C19 | H20 | 109.3° | 109.7° |
| N5 | C19 | H21 | 109.4° | 109.7° |
| C12 | C13 | O1 | 124.9° | 120.0° |
| C13 | C12 | H10 | 119.9° | 120.1° |
| C13 | O1 | C14 | 118.5° | 117.0° |
| O3 | C18 | C19 | 111.7° | 109.2° |
| O3 | C18 | H18 | 108.9° | 109.5° |
| O3 | C18 | H19 | 108.9° | 109.5° |
| C19 | C18 | H18 | 108.9° | 109.5° |
| C19 | C18 | H19 | 108.9° | 109.6° |
| C18 | C19 | H20 | 109.4° | 109.6° |
| C18 | C19 | H21 | 109.3° | 109.7° |
| O1 | C14 | H11 | 109.5° | 109.4° |
| O1 | C14 | H12 | 109.5° | 109.5° |
| O1 | C14 | H13 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.4° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.7° |
| H16 | C17 | H17 | 109.5° | 109.6° |
| H18 | C18 | H19 | 109.5° | 109.6° |
| H20 | C19 | H21 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C4 | C5 | C3 | 174.8° | 180.0° |
| CL1 | C4 | C5 | N2 | 176.9° | 180.0° |
| CL1 | C4 | C3 | C2 | 2.9° | 0.0° |
| CL1 | C4 | C3 | C6 | 177.2° | 180.0° |
| CL1 | C4 | C5 | H7 | 3.1° | 0.0° |
| C1 | N1 | C2 | H4 | 122.1° | 180.0° |
| C1 | N1 | C2 | C3 | 177.8° | 180.0° |
| C1 | N1 | C2 | N6 | 2.5° | 0.2° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 119.9° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C2 | C3 | C4 | 0.1° | 0.0° |
| N1 | C2 | C3 | N6 | 179.7° | 179.8° |
| N1 | C2 | C3 | C6 | 179.7° | 180.0° |
| N1 | C2 | N6 | C7 | 179.8° | 180.0° |
| C2 | N1 | C1 | H1 | 180.0° | 59.9° |
| C2 | N1 | C1 | H2 | 60.0° | 180.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| C4 | C5 | N2 | H7 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 177.5° | 180.0° |
| C5 | C4 | C3 | C6 | 2.7° | 0.0° |
| C4 | C5 | N2 | C6 | 0.5° | 0.1° |
| C4 | C5 | N2 | H5 | 179.5° | 180.0° |
| C3 | C4 | C5 | N2 | 2.1° | 0.1° |
| C4 | C3 | C2 | C6 | 179.8° | 180.0° |
| C4 | C3 | C2 | N6 | 179.8° | 179.8° |
| C4 | C3 | C6 | N2 | 2.4° | 0.0° |
| C4 | C3 | C6 | N3 | 179.9° | 180.0° |
| C3 | C4 | C5 | H7 | 177.9° | 180.0° |
| C5 | N2 | C6 | C3 | 1.2° | 0.0° |
| C5 | N2 | C6 | H5 | 180.0° | 179.9° |
| C5 | N2 | C6 | N3 | 178.6° | 180.0° |
| C3 | C2 | N6 | C7 | 0.5° | 0.2° |
| C2 | C3 | C6 | N2 | 177.7° | 180.0° |
| C2 | C3 | C6 | N3 | 0.3° | 0.0° |
| C3 | C2 | N1 | H4 | 60.2° | 0.0° |
| N6 | C2 | C3 | C6 | 0.0° | 0.2° |
| C2 | N6 | C7 | N3 | 0.9° | 0.0° |
| C2 | N6 | C7 | N4 | 178.2° | 180.0° |
| N6 | C2 | N1 | H4 | 119.5° | 179.8° |
| C3 | C6 | N2 | N3 | 177.4° | 180.0° |
| C3 | C6 | N3 | C7 | 0.0° | 0.3° |
| C3 | C6 | N2 | H5 | 178.8° | 180.0° |
| N6 | C7 | N3 | C6 | 0.6° | 0.3° |
| N6 | C7 | N3 | N4 | 179.1° | 180.0° |
| N6 | C7 | N4 | C8 | 8.3° | 174.2° |
| N6 | C7 | N4 | H6 | 171.7° | 5.9° |
| N2 | C6 | N3 | C7 | 177.0° | 179.8° |
| C6 | N2 | C5 | H7 | 179.5° | 180.0° |
| C6 | N3 | C7 | N4 | 178.5° | 179.7° |
| N3 | C6 | N2 | H5 | 1.4° | 0.1° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | C15 | 179.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C9 | C8 | N4 | 179.4° | 180.0° |
| C10 | C9 | C8 | C13 | 0.3° | 0.3° |
| C11 | C10 | C9 | C8 | 0.6° | 0.0° |
| C10 | C11 | C15 | O2 | 87.5° | 135.0° |
| C10 | C11 | C15 | C12 | 179.3° | 179.9° |
| C10 | C11 | C15 | N5 | 97.8° | 45.1° |
| C10 | C11 | C12 | C13 | 0.9° | 0.1° |
| C11 | C10 | C9 | H8 | 179.4° | 179.9° |
| C10 | C11 | C12 | H10 | 179.1° | 180.0° |
| C9 | C8 | N4 | C7 | 19.0° | 26.7° |
| C9 | C8 | N4 | C13 | 179.7° | 179.7° |
| C9 | C8 | C13 | C12 | 1.5° | 0.5° |
| C9 | C8 | C13 | O1 | 179.8° | 179.7° |
| C9 | C8 | N4 | H6 | 161.0° | 153.4° |
| C8 | C9 | C10 | H9 | 179.4° | 180.0° |
| N3 | C7 | N4 | C8 | 170.9° | 5.8° |
| N3 | C7 | N4 | H6 | 9.1° | 174.1° |
| C7 | N4 | C8 | H6 | 180.0° | 179.9° |
| C7 | N4 | C8 | C13 | 161.3° | 153.0° |
| O2 | C15 | C11 | N5 | 174.6° | 180.0° |
| O2 | C15 | C11 | C12 | 91.8° | 44.9° |
| O2 | C15 | N5 | C16 | 6.9° | 4.1° |
| O2 | C15 | N5 | C19 | 170.8° | 175.9° |
| C11 | C15 | N5 | C16 | 178.7° | 175.9° |
| C11 | C15 | N5 | C19 | 3.7° | 4.1° |
| C15 | C11 | C12 | C13 | 179.8° | 179.8° |
| C15 | C11 | C10 | H9 | 1.0° | 0.1° |
| C15 | C11 | C12 | H10 | 0.2° | 0.1° |
| N5 | C15 | C11 | C12 | 82.8° | 135.0° |
| C15 | N5 | C16 | C17 | 128.9° | 129.4° |
| C15 | N5 | C16 | C19 | 177.9° | 180.0° |
| C15 | N5 | C19 | C18 | 129.4° | 129.5° |
| C15 | N5 | C16 | H14 | 8.8° | 110.8° |
| C15 | N5 | C16 | H15 | 111.1° | 9.7° |
| C15 | N5 | C19 | H20 | 9.3° | 9.8° |
| C15 | N5 | C19 | H21 | 110.6° | 110.8° |
| C11 | C12 | C13 | C8 | 1.8° | 0.4° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | O1 | 179.7° | 179.8° |
| C12 | C11 | C10 | H9 | 179.6° | 180.0° |
| N4 | C8 | C13 | C12 | 178.2° | 179.8° |
| N4 | C8 | C13 | O1 | 0.4° | 0.0° |
| N4 | C8 | C9 | H8 | 0.6° | 0.1° |
| C8 | C13 | C12 | O1 | 178.5° | 179.8° |
| C8 | C13 | O1 | C14 | 167.3° | 180.0° |
| C13 | C8 | N4 | H6 | 18.8° | 26.9° |
| C13 | C8 | C9 | H8 | 179.6° | 179.8° |
| C8 | C13 | C12 | H10 | 178.2° | 179.7° |
| C16 | C17 | O3 | H16 | 120.3° | 119.9° |
| C16 | C17 | O3 | H17 | 120.3° | 119.9° |
| C17 | C16 | N5 | H14 | 120.0° | 119.8° |
| C17 | C16 | N5 | H15 | 120.0° | 119.8° |
| C17 | C16 | N5 | C19 | 53.2° | 50.6° |
| C16 | C17 | O3 | C18 | 59.8° | 62.6° |
| C17 | C16 | H14 | H15 | 119.9° | 120.6° |
| C16 | C17 | H16 | H17 | 119.0° | 120.1° |
| O3 | C17 | C16 | N5 | 56.6° | 52.4° |
| C17 | O3 | C18 | C19 | 59.2° | 62.6° |
| O3 | C17 | C16 | H14 | 176.6° | 67.4° |
| O3 | C17 | C16 | H15 | 63.5° | 172.0° |
| O3 | C17 | H16 | H17 | 119.0° | 120.1° |
| C17 | O3 | C18 | H18 | 179.5° | 177.5° |
| C17 | O3 | C18 | H19 | 61.1° | 57.3° |
| C16 | N5 | C19 | C18 | 52.8° | 50.6° |
| N5 | C16 | H14 | H15 | 119.9° | 120.4° |
| N5 | C16 | C17 | H16 | 176.9° | 67.6° |
| N5 | C16 | C17 | H17 | 63.8° | 172.2° |
| C16 | N5 | C19 | H20 | 172.9° | 170.2° |
| C16 | N5 | C19 | H21 | 67.3° | 69.2° |
| N5 | C19 | C18 | O3 | 55.4° | 52.3° |
| N5 | C19 | C18 | H20 | 120.1° | 119.7° |
| N5 | C19 | C18 | H21 | 120.1° | 119.7° |
| C19 | N5 | C16 | H14 | 173.3° | 69.2° |
| C19 | N5 | C16 | H15 | 66.8° | 170.3° |
| N5 | C19 | C18 | H18 | 175.7° | 172.2° |
| N5 | C19 | C18 | H19 | 65.0° | 67.6° |
| N5 | C19 | H20 | H21 | 119.8° | 120.6° |
| C12 | C13 | O1 | C14 | 14.2° | 0.2° |
| O1 | C13 | C12 | H10 | 0.3° | 0.1° |
| C13 | O1 | C14 | H11 | 180.0° | 60.1° |
| C13 | O1 | C14 | H12 | 60.0° | 180.0° |
| C13 | O1 | C14 | H13 | 60.0° | 60.0° |
| O3 | C18 | C19 | H18 | 120.3° | 119.9° |
| O3 | C18 | C19 | H19 | 120.3° | 119.9° |
| C18 | O3 | C17 | H16 | 179.9° | 57.3° |
| C18 | O3 | C17 | H17 | 60.5° | 177.5° |
| O3 | C18 | H18 | H19 | 119.0° | 120.1° |
| O3 | C18 | C19 | H20 | 175.4° | 172.1° |
| O3 | C18 | C19 | H21 | 64.7° | 67.4° |
| C19 | C18 | H18 | H19 | 119.0° | 120.2° |
| C18 | C19 | H20 | H21 | 119.8° | 120.5° |
| O1 | C14 | H11 | H12 | 120.0° | 120.0° |
| O1 | C14 | H11 | H13 | 120.0° | 120.0° |
| O1 | C14 | H12 | H13 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | N1 | H4 | 57.9° | 120.1° |
| H2 | C1 | N1 | H4 | 62.0° | 0.0° |
| H3 | C1 | N1 | H4 | 177.9° | 120.0° |
| H5 | N2 | C5 | H7 | 0.5° | 0.1° |
| H8 | C9 | C10 | H9 | 0.6° | 0.0° |
| H11 | C14 | H12 | H13 | 120.0° | 120.1° |
| H14 | C16 | C17 | H16 | 63.1° | 172.7° |
| H14 | C16 | C17 | H17 | 56.2° | 52.5° |
| H15 | C16 | C17 | H16 | 56.9° | 52.1° |
| H15 | C16 | C17 | H17 | 176.2° | 68.1° |
| H18 | C18 | C19 | H20 | 64.2° | 68.1° |
| H18 | C18 | C19 | H21 | 55.6° | 52.4° |
| H19 | C18 | C19 | H20 | 55.1° | 52.2° |
| H19 | C18 | C19 | H21 | 175.0° | 172.7° |
