A1AK2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| N | C3 | sing | 1.47Å | 1.46Å | |
| C4 | N | sing | 1.38Å | 1.36Å | |
| C4 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | S | sing | 1.77Å | 1.68Å | |
| O | S | doub | 1.42Å | 1.44Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| C16 | S | sing | 1.82Å | 1.75Å | |
| C17 | C16 | sing | 1.54Å | 1.52Å | |
| C18 | C17 | sing | 1.52Å | 1.50Å | |
| C13 | C18 | sing | 1.50Å | 1.51Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 109.5° | 109.4° |
| C | C1 | C3 | 111.9° | 109.5° |
| C | C1 | H5 | 108.2° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C2 | C1 | C3 | 110.9° | 109.5° |
| C2 | C1 | H5 | 108.2° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.4° | 109.5° |
| C1 | C2 | H8 | 109.5° | 109.4° |
| C1 | C3 | N | 111.2° | 109.5° |
| C1 | C3 | C10 | 113.1° | 109.4° |
| C1 | C3 | H | 105.6° | 109.5° |
| C3 | C1 | H5 | 108.0° | 109.4° |
| C3 | N | C4 | 124.5° | 120.0° |
| N | C3 | C10 | 113.8° | 109.5° |
| N | C3 | H | 106.6° | 109.5° |
| C3 | N | H9 | 105.6° | 120.0° |
| N | C4 | N1 | 117.6° | 120.8° |
| N | C4 | C9 | 121.0° | 120.8° |
| C4 | N | H9 | 105.6° | 120.0° |
| C4 | N1 | C5 | 115.9° | 121.0° |
| N1 | C4 | C9 | 121.2° | 118.3° |
| N1 | C5 | N2 | 129.1° | 122.7° |
| N1 | C5 | H10 | 115.4° | 118.6° |
| C5 | N2 | C6 | 113.7° | 120.7° |
| N2 | C5 | H10 | 115.4° | 118.6° |
| N2 | C6 | N3 | 126.7° | 134.3° |
| N2 | C6 | C9 | 125.0° | 118.6° |
| C6 | N3 | C7 | 108.0° | 110.0° |
| N3 | C6 | C9 | 108.3° | 107.1° |
| C6 | N3 | H1 | 126.0° | 125.0° |
| N3 | C7 | C8 | 110.3° | 109.8° |
| C7 | N3 | H1 | 126.0° | 125.0° |
| N3 | C7 | H11 | 124.8° | 125.1° |
| C7 | C8 | C9 | 106.7° | 106.9° |
| C8 | C7 | H11 | 124.9° | 125.1° |
| C7 | C8 | H12 | 126.7° | 126.6° |
| C8 | C9 | C4 | 138.4° | 135.1° |
| C8 | C9 | C6 | 106.7° | 106.2° |
| C9 | C8 | H12 | 126.6° | 126.6° |
| C4 | C9 | C6 | 114.9° | 118.7° |
| C3 | C10 | C11 | 119.9° | 120.3° |
| C3 | C10 | C15 | 121.4° | 120.3° |
| C10 | C3 | H | 105.9° | 109.5° |
| C10 | C11 | C12 | 121.1° | 119.9° |
| C11 | C10 | C15 | 118.2° | 119.4° |
| C10 | C11 | H13 | 119.5° | 120.1° |
| C11 | C12 | C13 | 122.0° | 121.0° |
| C11 | C12 | H14 | 119.0° | 119.5° |
| C12 | C11 | H13 | 119.5° | 120.0° |
| C12 | C13 | C14 | 116.3° | 118.8° |
| C12 | C13 | C18 | 119.3° | 116.6° |
| C13 | C12 | H14 | 119.0° | 119.5° |
| C13 | C14 | C15 | 121.7° | 120.2° |
| C13 | C14 | S | 124.1° | 121.9° |
| C14 | C13 | C18 | 124.4° | 124.6° |
| C14 | C15 | C10 | 120.6° | 120.6° |
| C15 | C14 | S | 114.1° | 117.8° |
| C14 | C15 | H15 | 119.7° | 119.7° |
| C10 | C15 | H15 | 119.7° | 119.7° |
| C14 | S | O | 108.2° | 104.4° |
| C14 | S | O1 | 108.5° | 104.4° |
| C14 | S | C16 | 101.8° | 103.6° |
| O | S | O1 | 117.8° | 121.2° |
| O | S | C16 | 109.9° | 110.7° |
| O1 | S | C16 | 109.4° | 110.6° |
| S | C16 | C17 | 110.4° | 107.0° |
| S | C16 | H17 | 109.2° | 109.9° |
| S | C16 | H16 | 109.2° | 110.0° |
| C16 | C17 | C18 | 111.8° | 109.1° |
| C16 | C17 | H18 | 108.9° | 109.5° |
| C16 | C17 | H19 | 108.9° | 109.5° |
| C17 | C16 | H17 | 109.2° | 109.9° |
| C17 | C16 | H16 | 109.2° | 110.0° |
| C17 | C18 | C13 | 113.1° | 113.8° |
| C18 | C17 | H18 | 108.9° | 109.6° |
| C18 | C17 | H19 | 108.9° | 109.6° |
| C17 | C18 | H21 | 108.6° | 108.6° |
| C17 | C18 | H20 | 108.6° | 108.6° |
| C13 | C18 | H21 | 108.6° | 108.6° |
| C13 | C18 | H20 | 108.6° | 108.6° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H17 | C16 | H16 | 109.5° | 110.0° |
| H21 | C18 | H20 | 109.5° | 108.4° |
| H7 | C2 | H6 | 109.5° | 109.4° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H6 | C2 | H8 | 109.5° | 109.5° |
| H3 | C | H4 | 109.4° | 109.5° |
| H3 | C | H2 | 109.4° | 109.4° |
| H4 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 124.0° | 120.1° |
| C | C1 | C2 | H5 | 117.7° | 120.0° |
| C | C1 | C3 | H5 | 119.0° | 120.0° |
| C | C1 | C3 | N | 174.2° | 175.0° |
| C | C1 | C3 | C10 | 44.8° | 65.0° |
| C | C1 | C3 | H | 70.6° | 54.9° |
| C | C1 | C2 | H7 | 180.0° | 60.0° |
| C | C1 | C2 | H6 | 60.0° | 60.0° |
| C | C1 | C2 | H8 | 60.0° | 180.0° |
| C1 | C | H3 | H4 | 120.0° | 120.1° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H4 | H2 | 120.0° | 120.0° |
| C2 | C1 | C3 | H5 | 118.4° | 120.0° |
| C2 | C1 | C3 | N | 63.2° | 65.0° |
| C2 | C1 | C3 | C10 | 167.4° | 55.0° |
| C2 | C1 | C3 | H | 52.0° | 175.0° |
| C1 | C2 | H7 | H6 | 120.0° | 120.1° |
| C1 | C2 | H7 | H8 | 120.0° | 119.9° |
| C1 | C2 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | C | H3 | 180.0° | 180.0° |
| C2 | C1 | C | H4 | 60.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C1 | C3 | N | C10 | 129.0° | 120.0° |
| C1 | C3 | N | H | 114.6° | 120.0° |
| C1 | C3 | N | C4 | 149.7° | 85.0° |
| C1 | C3 | C10 | H | 115.2° | 120.0° |
| C1 | C3 | C10 | C11 | 111.4° | 80.0° |
| C1 | C3 | C10 | C15 | 76.6° | 99.7° |
| C3 | C1 | C2 | H7 | 56.0° | 60.0° |
| C3 | C1 | C2 | H6 | 176.1° | 180.0° |
| C3 | C1 | C2 | H8 | 64.0° | 60.0° |
| C3 | C1 | C | H3 | 56.6° | 59.9° |
| C3 | C1 | C | H4 | 63.4° | 180.0° |
| C3 | C1 | C | H2 | 176.6° | 60.0° |
| C1 | C3 | N | H9 | 88.3° | 95.0° |
| C3 | N | C4 | H9 | 122.1° | 179.9° |
| C3 | N | C4 | N1 | 19.1° | 0.0° |
| C3 | N | C4 | C9 | 166.0° | 180.0° |
| N | C3 | C10 | H | 116.7° | 120.0° |
| N | C3 | C10 | C11 | 120.5° | 40.0° |
| N | C3 | C10 | C15 | 51.5° | 140.3° |
| N | C3 | C1 | H5 | 55.2° | 55.0° |
| N | C4 | N1 | C9 | 174.9° | 180.0° |
| N | C4 | N1 | C5 | 171.5° | 180.0° |
| N | C4 | C9 | C8 | 7.2° | 0.1° |
| N | C4 | C9 | C6 | 170.6° | 180.0° |
| C4 | N | C3 | C10 | 81.3° | 155.0° |
| C4 | N | C3 | H | 35.1° | 35.0° |
| C4 | N1 | C5 | N2 | 0.1° | 0.1° |
| N1 | C4 | C9 | C8 | 178.1° | 179.9° |
| N1 | C4 | C9 | C6 | 4.1° | 0.0° |
| C4 | N1 | C5 | H10 | 179.9° | 180.0° |
| N1 | C4 | N | H9 | 141.1° | 180.0° |
| N1 | C5 | N2 | H10 | 180.0° | 179.9° |
| N1 | C5 | N2 | C6 | 2.2° | 0.1° |
| C5 | N1 | C4 | C9 | 3.4° | 0.0° |
| C5 | N2 | C6 | N3 | 179.5° | 180.0° |
| C5 | N2 | C6 | C9 | 1.1° | 0.1° |
| N2 | C6 | N3 | C9 | 179.5° | 179.9° |
| N2 | C6 | N3 | C7 | 179.7° | 180.0° |
| N2 | C6 | C9 | C8 | 179.7° | 180.0° |
| N2 | C6 | C9 | C4 | 1.8° | 0.1° |
| N2 | C6 | N3 | H1 | 0.3° | 0.0° |
| C6 | N2 | C5 | H10 | 177.8° | 180.0° |
| C6 | N3 | C7 | H1 | 180.0° | 180.0° |
| C6 | N3 | C7 | C8 | 0.4° | 0.0° |
| N3 | C6 | C9 | C8 | 0.8° | 0.1° |
| N3 | C6 | C9 | C4 | 177.7° | 180.0° |
| C6 | N3 | C7 | H11 | 179.5° | 180.0° |
| N3 | C7 | C8 | H11 | 180.0° | 180.0° |
| N3 | C7 | C8 | C9 | 0.9° | 0.0° |
| C7 | N3 | C6 | C9 | 0.2° | 0.1° |
| N3 | C7 | C8 | H12 | 179.1° | 179.9° |
| C7 | C8 | C9 | H12 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 176.9° | 179.9° |
| C7 | C8 | C9 | C6 | 1.0° | 0.1° |
| C8 | C7 | N3 | H1 | 179.6° | 180.0° |
| C8 | C9 | C4 | C6 | 177.8° | 179.9° |
| C9 | C8 | C7 | H11 | 179.1° | 179.9° |
| C4 | C9 | C8 | H12 | 3.1° | 0.1° |
| C9 | C4 | N | H9 | 43.9° | 0.1° |
| C9 | C6 | N3 | H1 | 179.8° | 179.9° |
| C6 | C9 | C8 | H12 | 179.0° | 180.0° |
| C3 | C10 | C11 | C15 | 172.2° | 179.7° |
| C3 | C10 | C11 | C12 | 170.8° | 179.4° |
| C3 | C10 | C15 | C14 | 169.4° | 179.7° |
| C3 | C10 | C15 | H15 | 10.6° | 0.3° |
| C3 | C10 | C11 | H13 | 9.2° | 0.7° |
| C10 | C3 | C1 | H5 | 74.2° | 175.0° |
| C10 | C3 | N | H9 | 40.8° | 24.9° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C15 | C14 | 2.7° | 0.1° |
| C11 | C10 | C15 | H15 | 177.3° | 180.0° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C11 | C10 | C3 | H | 3.8° | 160.0° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.7° |
| C12 | C11 | C10 | C15 | 1.4° | 0.3° |
| C11 | C12 | C13 | C18 | 179.6° | 178.9° |
| C12 | C13 | C14 | C18 | 179.7° | 179.5° |
| C12 | C13 | C14 | C15 | 1.2° | 1.0° |
| C12 | C13 | C14 | S | 176.6° | 178.2° |
| C12 | C13 | C18 | C17 | 163.1° | 155.8° |
| C12 | C13 | C18 | H21 | 76.4° | 83.0° |
| C12 | C13 | C18 | H20 | 42.6° | 34.7° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | S | 178.0° | 179.2° |
| C13 | C14 | C15 | C10 | 2.7° | 0.7° |
| C13 | C14 | S | O | 134.0° | 103.4° |
| C13 | C14 | S | O1 | 97.1° | 128.5° |
| C13 | C14 | S | C16 | 18.2° | 12.6° |
| C14 | C13 | C18 | C17 | 16.6° | 24.7° |
| C13 | C14 | C15 | H15 | 177.3° | 179.3° |
| C14 | C13 | C18 | H21 | 103.9° | 96.5° |
| C14 | C13 | C18 | H20 | 137.2° | 145.8° |
| C14 | C13 | C12 | H14 | 179.8° | 179.3° |
| C14 | C15 | C10 | H15 | 180.0° | 180.0° |
| C15 | C14 | S | O | 48.0° | 75.8° |
| C15 | C14 | S | O1 | 80.8° | 52.4° |
| C15 | C14 | S | C16 | 163.8° | 168.2° |
| C15 | C14 | C13 | C18 | 179.1° | 178.5° |
| C10 | C15 | C14 | S | 175.3° | 178.5° |
| C15 | C10 | C11 | H13 | 178.6° | 179.7° |
| C15 | C10 | C3 | H | 168.2° | 20.3° |
| C14 | S | O | O1 | 123.4° | 117.1° |
| C14 | S | O | C16 | 110.4° | 110.9° |
| C14 | S | O1 | C16 | 110.3° | 110.9° |
| C14 | S | C16 | C17 | 48.9° | 44.9° |
| S | C14 | C13 | C18 | 3.1° | 2.4° |
| S | C14 | C15 | H15 | 4.7° | 1.5° |
| C14 | S | C16 | H17 | 71.2° | 74.5° |
| C14 | S | C16 | H16 | 169.0° | 164.3° |
| O | S | O1 | C16 | 126.5° | 132.0° |
| O | S | C16 | C17 | 163.4° | 66.5° |
| O | S | C16 | H17 | 43.3° | 174.1° |
| O | S | C16 | H16 | 76.4° | 52.9° |
| O1 | S | C16 | C17 | 65.8° | 156.3° |
| O1 | S | C16 | H17 | 174.1° | 36.9° |
| O1 | S | C16 | H16 | 54.4° | 84.3° |
| S | C16 | C17 | H17 | 120.1° | 119.3° |
| S | C16 | C17 | H16 | 120.2° | 119.4° |
| S | C16 | C17 | C18 | 69.3° | 71.4° |
| S | C16 | C17 | H18 | 170.4° | 48.5° |
| S | C16 | C17 | H19 | 51.1° | 168.6° |
| S | C16 | H17 | H16 | 119.6° | 121.2° |
| C16 | C17 | C18 | H18 | 120.4° | 119.9° |
| C16 | C17 | C18 | H19 | 120.3° | 119.9° |
| C16 | C17 | C18 | C13 | 50.2° | 61.5° |
| C16 | C17 | H18 | H19 | 119.0° | 120.1° |
| C17 | C16 | H17 | H16 | 119.6° | 121.2° |
| C16 | C17 | C18 | H21 | 70.3° | 59.6° |
| C16 | C17 | C18 | H20 | 170.8° | 177.3° |
| C17 | C18 | C13 | H21 | 120.5° | 121.2° |
| C17 | C18 | C13 | H20 | 120.5° | 121.1° |
| C18 | C17 | H18 | H19 | 118.9° | 120.3° |
| C18 | C17 | C16 | H17 | 50.9° | 48.0° |
| C18 | C17 | C16 | H16 | 170.6° | 169.2° |
| C17 | C18 | H21 | H20 | 118.3° | 117.9° |
| C13 | C18 | C17 | H18 | 170.6° | 58.3° |
| C13 | C18 | C17 | H19 | 70.1° | 178.6° |
| C13 | C18 | H21 | H20 | 118.3° | 117.8° |
| C18 | C13 | C12 | H14 | 0.4° | 1.2° |
| H1 | N3 | C7 | H11 | 0.5° | 0.0° |
| H11 | C7 | C8 | H12 | 0.9° | 0.0° |
| H18 | C17 | C16 | H17 | 69.4° | 167.9° |
| H18 | C17 | C16 | H16 | 50.2° | 70.9° |
| H18 | C17 | C18 | H21 | 50.0° | 179.5° |
| H18 | C17 | C18 | H20 | 68.9° | 62.8° |
| H19 | C17 | C16 | H17 | 171.2° | 72.0° |
| H19 | C17 | C16 | H16 | 69.1° | 49.2° |
| H19 | C17 | C18 | H21 | 169.3° | 60.3° |
| H19 | C17 | C18 | H20 | 50.4° | 57.4° |
| H14 | C12 | C11 | H13 | 0.0° | 0.0° |
| H | C3 | C1 | H5 | 170.4° | 65.0° |
| H | C3 | N | H9 | 157.1° | 144.9° |
| H5 | C1 | C2 | H7 | 62.2° | 180.0° |
| H5 | C1 | C2 | H6 | 57.8° | 60.0° |
| H5 | C1 | C2 | H8 | 177.8° | 60.0° |
| H5 | C1 | C | H3 | 62.2° | 60.0° |
| H5 | C1 | C | H4 | 177.8° | 60.0° |
| H5 | C1 | C | H2 | 57.8° | NaN° |
| H7 | C2 | H6 | H8 | 120.0° | 120.0° |
| H3 | C | H4 | H2 | 119.9° | 120.0° |
