A1CTW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C20 | doub | 1.22Å | 1.23Å | |
| C23 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.54Å | 1.52Å | |
| C1 | C16 | sing | 1.55Å | 1.52Å | |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| O3 | C16 | sing | 1.43Å | 1.39Å | |
| C20 | C21 | sing | 1.48Å | 1.50Å | |
| C20 | N17 | sing | 1.35Å | 1.33Å | |
| C21 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | O6 | sing | 1.43Å | 1.40Å | |
| C16 | C14 | sing | 1.54Å | 1.55Å | |
| N15 | C7 | doub | 1.30Å | 1.32Å | |
| N2 | C7 | sing | 1.37Å | 1.33Å | |
| N2 | C14 | sing | 1.46Å | 1.46Å | |
| N17 | C19 | sing | 1.47Å | 1.46Å | |
| C19 | C10 | sing | 1.53Å | 1.53Å | |
| C22 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | N5 | sing | 1.38Å | 1.33Å | |
| C14 | C12 | sing | 1.52Å | 1.55Å | |
| C14 | N8 | sing | 1.47Å | 1.48Å | |
| N5 | C10 | sing | 1.46Å | 1.47Å | |
| C10 | C12 | sing | 1.52Å | 1.54Å | |
| C12 | N11 | sing | 1.48Å | 1.45Å | |
| N8 | C18 | sing | 1.37Å | 1.32Å | |
| N11 | C18 | sing | 1.37Å | 1.34Å | |
| C18 | N13 | doub | 1.30Å | 1.32Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| N11 | H14 | sing | 0.97Å | 1.00Å | |
| N13 | H15 | sing | 0.97Å | 1.00Å | |
| N15 | H16 | sing | 0.97Å | 1.00Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| N8 | H19 | sing | 0.97Å | 1.00Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| O6 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C20 | C21 | 120.9° | 120.0° |
| O9 | C20 | N17 | 122.2° | 120.0° |
| C25 | C23 | C21 | 120.3° | 119.9° |
| C23 | C25 | C26 | 120.3° | 120.1° |
| C25 | C23 | H12 | 119.8° | 120.0° |
| C23 | C25 | H13 | 119.8° | 119.9° |
| C23 | C21 | C20 | 120.8° | 120.1° |
| C23 | C21 | C22 | 118.8° | 119.7° |
| C21 | C23 | H12 | 119.9° | 120.1° |
| C25 | C26 | C24 | 119.8° | 120.3° |
| C25 | C26 | H6 | 120.1° | 119.8° |
| C26 | C25 | H13 | 119.8° | 120.0° |
| C4 | C1 | C16 | 104.3° | 105.1° |
| C1 | C4 | N2 | 103.8° | 106.7° |
| C1 | C4 | H1 | 110.8° | 110.1° |
| C1 | C4 | H2 | 110.9° | 110.1° |
| C4 | C1 | H7 | 110.7° | 110.3° |
| C4 | C1 | H8 | 110.8° | 110.3° |
| C1 | C16 | O3 | 107.1° | 110.8° |
| C1 | C16 | O6 | 111.0° | 110.8° |
| C1 | C16 | C14 | 104.4° | 102.6° |
| C16 | C1 | H7 | 110.8° | 110.3° |
| C16 | C1 | H8 | 110.8° | 110.4° |
| C4 | N2 | C7 | 125.8° | 127.2° |
| C4 | N2 | C14 | 113.8° | 106.6° |
| N2 | C4 | H1 | 110.9° | 110.0° |
| N2 | C4 | H2 | 110.8° | 110.0° |
| O3 | C16 | O6 | 108.6° | 110.7° |
| O3 | C16 | C14 | 113.3° | 110.9° |
| C16 | O3 | H20 | 109.5° | 114.0° |
| C21 | C20 | N17 | 116.8° | 120.0° |
| C20 | C21 | C22 | 120.3° | 120.2° |
| C20 | N17 | C19 | 122.2° | 120.0° |
| C20 | N17 | H17 | 118.9° | 120.1° |
| C21 | C22 | C24 | 120.4° | 119.8° |
| C21 | C22 | H4 | 119.8° | 120.1° |
| C26 | C24 | C22 | 120.3° | 120.1° |
| C26 | C24 | H5 | 119.8° | 119.9° |
| C24 | C26 | H6 | 120.1° | 119.8° |
| O6 | C16 | C14 | 112.3° | 110.8° |
| C16 | O6 | H21 | 109.5° | 114.0° |
| C16 | C14 | N2 | 100.9° | 104.2° |
| C16 | C14 | C12 | 117.0° | 112.0° |
| C16 | C14 | N8 | 113.0° | 109.8° |
| N15 | C7 | N2 | 118.3° | 122.1° |
| N15 | C7 | N5 | 120.1° | 122.1° |
| C7 | N15 | H16 | 112.0° | 120.0° |
| C7 | N2 | C14 | 120.4° | 126.1° |
| N2 | C7 | N5 | 121.5° | 115.8° |
| N2 | C14 | C12 | 114.5° | 114.3° |
| N2 | C14 | N8 | 108.1° | 111.4° |
| N17 | C19 | C10 | 112.3° | 109.5° |
| N17 | C19 | H10 | 108.7° | 109.5° |
| N17 | C19 | H11 | 108.7° | 109.4° |
| C19 | N17 | H17 | 118.9° | 119.9° |
| C19 | C10 | N5 | 111.0° | 108.8° |
| C19 | C10 | C12 | 107.5° | 108.9° |
| C19 | C10 | H3 | 108.8° | 108.9° |
| C10 | C19 | H10 | 108.8° | 109.5° |
| C10 | C19 | H11 | 108.8° | 109.5° |
| C24 | C22 | H4 | 119.8° | 120.0° |
| C22 | C24 | H5 | 119.9° | 119.9° |
| C7 | N5 | C10 | 117.3° | 118.4° |
| C7 | N5 | H18 | 121.3° | 120.8° |
| C12 | C14 | N8 | 103.3° | 105.3° |
| C14 | C12 | C10 | 113.1° | 114.1° |
| C14 | C12 | N11 | 101.6° | 103.6° |
| C14 | C12 | H9 | 108.4° | 110.0° |
| C14 | N8 | C18 | 110.1° | 108.2° |
| C14 | N8 | H19 | 124.9° | 125.9° |
| N5 | C10 | C12 | 111.3° | 112.6° |
| N5 | C10 | H3 | 109.5° | 108.8° |
| C10 | N5 | H18 | 121.4° | 120.9° |
| C10 | C12 | N11 | 115.4° | 109.2° |
| C12 | C10 | H3 | 108.6° | 108.8° |
| C10 | C12 | H9 | 108.5° | 109.8° |
| C12 | N11 | C18 | 111.6° | 107.6° |
| N11 | C12 | H9 | 109.6° | 109.9° |
| C12 | N11 | H14 | 124.2° | 126.2° |
| N8 | C18 | N11 | 111.4° | 111.6° |
| N8 | C18 | N13 | 125.1° | 124.2° |
| C18 | N8 | H19 | 125.0° | 125.9° |
| N11 | C18 | N13 | 123.5° | 124.2° |
| C18 | N11 | H14 | 124.2° | 126.2° |
| C18 | N13 | H15 | 112.0° | 119.9° |
| H1 | C4 | H2 | 109.5° | 110.0° |
| H7 | C1 | H8 | 109.4° | 110.3° |
| H10 | C19 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C20 | C21 | C23 | 25.2° | 179.7° |
| O9 | C20 | C21 | N17 | 179.2° | 180.0° |
| O9 | C20 | C21 | C22 | 152.8° | 0.0° |
| O9 | C20 | N17 | C19 | 1.9° | 0.0° |
| O9 | C20 | N17 | H17 | 178.1° | 180.0° |
| C25 | C23 | C21 | H12 | 180.0° | 179.4° |
| C23 | C25 | C26 | H13 | 180.0° | 179.4° |
| C25 | C23 | C21 | C20 | 177.8° | 179.7° |
| C25 | C23 | C21 | C22 | 0.2° | 0.5° |
| C23 | C25 | C26 | C24 | 0.1° | 0.3° |
| C23 | C25 | C26 | H6 | 179.9° | 179.8° |
| C21 | C23 | C25 | C26 | 0.1° | 0.6° |
| C23 | C21 | C20 | C22 | 178.0° | 179.8° |
| C23 | C21 | C20 | N17 | 155.6° | 0.3° |
| C23 | C21 | C22 | C24 | 0.2° | 0.2° |
| C23 | C21 | C22 | H4 | 179.8° | 179.8° |
| C21 | C23 | C25 | H13 | 179.9° | 180.0° |
| C25 | C26 | C24 | H6 | 180.0° | 180.0° |
| C25 | C26 | C24 | C22 | 0.1° | 0.0° |
| C25 | C26 | C24 | H5 | 179.9° | 180.0° |
| C26 | C25 | C23 | H12 | 179.9° | 180.0° |
| C4 | C1 | C16 | H7 | 119.2° | 118.9° |
| C4 | C1 | C16 | H8 | 119.2° | 118.9° |
| C1 | C4 | N2 | H1 | 119.1° | 119.4° |
| C1 | C4 | N2 | H2 | 119.1° | 119.4° |
| C4 | C1 | C16 | O3 | 85.1° | 97.5° |
| C4 | C1 | C16 | O6 | 156.5° | 139.3° |
| C4 | C1 | C16 | C14 | 35.4° | 21.0° |
| C1 | C4 | N2 | C7 | 179.4° | 152.8° |
| C1 | C4 | N2 | C14 | 2.3° | 24.7° |
| C1 | C4 | H1 | H2 | 122.6° | 121.4° |
| C4 | C1 | H7 | H8 | 122.4° | 122.1° |
| C16 | C1 | C4 | N2 | 23.3° | 1.2° |
| C1 | C16 | O3 | O6 | 119.9° | 123.3° |
| C1 | C16 | O3 | C14 | 114.7° | 113.3° |
| C1 | C16 | O6 | C14 | 116.4° | 113.1° |
| C1 | C16 | C14 | N2 | 32.8° | 36.3° |
| C1 | C16 | C14 | C12 | 157.7° | 160.3° |
| C1 | C16 | C14 | N8 | 82.4° | 83.1° |
| C16 | C1 | C4 | H1 | 142.4° | 118.1° |
| C16 | C1 | C4 | H2 | 95.7° | 120.5° |
| C16 | C1 | H7 | H8 | 122.4° | 122.2° |
| C1 | C16 | O3 | H20 | 180.0° | 61.5° |
| C1 | C16 | O6 | H21 | 180.0° | 61.5° |
| C4 | N2 | C14 | C16 | 19.0° | 38.4° |
| C4 | N2 | C7 | N15 | 19.2° | 9.6° |
| C4 | N2 | C7 | C14 | 177.0° | 177.1° |
| C4 | N2 | C7 | N5 | 159.8° | 170.4° |
| C4 | N2 | C14 | C12 | 145.6° | 160.9° |
| C4 | N2 | C14 | N8 | 99.8° | 79.9° |
| N2 | C4 | H1 | H2 | 122.6° | 121.3° |
| N2 | C4 | C1 | H7 | 142.5° | 117.7° |
| N2 | C4 | C1 | H8 | 95.9° | 120.2° |
| O3 | C16 | O6 | C14 | 126.1° | 123.5° |
| O3 | C16 | C14 | N2 | 83.5° | 82.1° |
| O3 | C16 | C14 | C12 | 41.4° | 42.0° |
| O3 | C16 | C14 | N8 | 161.3° | 158.5° |
| O3 | C16 | C1 | H7 | 34.1° | 21.5° |
| O3 | C16 | C1 | H8 | 155.7° | 143.6° |
| O3 | C16 | O6 | H21 | 62.5° | 61.8° |
| C21 | C20 | N17 | C19 | 177.3° | 180.0° |
| C20 | C21 | C22 | C24 | 177.8° | 180.0° |
| C20 | C21 | C22 | H4 | 2.2° | 0.0° |
| C20 | C21 | C23 | H12 | 2.2° | 0.3° |
| C21 | C20 | N17 | H17 | 2.7° | 0.1° |
| N17 | C20 | C21 | C22 | 26.4° | 180.0° |
| C20 | N17 | C19 | H17 | 180.0° | 179.9° |
| C20 | N17 | C19 | C10 | 147.0° | 180.0° |
| C20 | N17 | C19 | H10 | 26.6° | 60.0° |
| C20 | N17 | C19 | H11 | 92.6° | 60.0° |
| C21 | C22 | C24 | C26 | 0.2° | 0.1° |
| C21 | C22 | C24 | H4 | 180.0° | 180.0° |
| C21 | C22 | C24 | H5 | 179.8° | 180.0° |
| C22 | C21 | C23 | H12 | 179.8° | 180.0° |
| C26 | C24 | C22 | H5 | 180.0° | 179.9° |
| C26 | C24 | C22 | H4 | 179.8° | 180.0° |
| C24 | C26 | C25 | H13 | 179.9° | 179.7° |
| O6 | C16 | C14 | N2 | 153.1° | 154.5° |
| O6 | C16 | C14 | C12 | 82.0° | 81.4° |
| O6 | C16 | C14 | N8 | 37.9° | 35.2° |
| O6 | C16 | C1 | H7 | 84.3° | 101.8° |
| O6 | C16 | C1 | H8 | 37.3° | 20.3° |
| O6 | C16 | O3 | H20 | 60.1° | 61.9° |
| C16 | C14 | N2 | C7 | 158.3° | 139.1° |
| C16 | C14 | N2 | C12 | 126.6° | 122.5° |
| C16 | C14 | N2 | N8 | 118.8° | 118.3° |
| C16 | C14 | C12 | N8 | 124.9° | 119.3° |
| C16 | C14 | C12 | C10 | 122.5° | 110.9° |
| C16 | C14 | C12 | N11 | 113.3° | 130.5° |
| C16 | C14 | N8 | C18 | 121.6° | 121.3° |
| C14 | C16 | C1 | H7 | 154.6° | 139.9° |
| C14 | C16 | C1 | H8 | 83.8° | 97.9° |
| C16 | C14 | C12 | H9 | 2.1° | 13.1° |
| C16 | C14 | N8 | H19 | 58.4° | 58.7° |
| C14 | C16 | O3 | H20 | 65.3° | 174.7° |
| C14 | C16 | O6 | H21 | 63.6° | 174.7° |
| N15 | C7 | N2 | N5 | 179.1° | 180.0° |
| N15 | C7 | N2 | C14 | 163.8° | 173.3° |
| N15 | C7 | N5 | C10 | 152.9° | 151.3° |
| N15 | C7 | N5 | H18 | 27.2° | 28.8° |
| C7 | N2 | C14 | C12 | 31.7° | 16.6° |
| C7 | N2 | C14 | N8 | 82.9° | 102.6° |
| N2 | C7 | N5 | C10 | 26.2° | 28.7° |
| C7 | N2 | C4 | H1 | 61.5° | 87.8° |
| C7 | N2 | C4 | H2 | 60.3° | 33.5° |
| N2 | C7 | N15 | H16 | 179.1° | 180.0° |
| N2 | C7 | N5 | H18 | 153.8° | 151.2° |
| C14 | N2 | C7 | N5 | 17.2° | 6.7° |
| N2 | C14 | C12 | N8 | 117.4° | 122.6° |
| N2 | C14 | C12 | C10 | 4.7° | 7.3° |
| N2 | C14 | C12 | N11 | 128.9° | 111.3° |
| N2 | C14 | N8 | C18 | 127.6° | 123.8° |
| C14 | N2 | C4 | H1 | 121.3° | 94.7° |
| C14 | N2 | C4 | H2 | 116.8° | 144.0° |
| N2 | C14 | C12 | H9 | 115.6° | 131.3° |
| N2 | C14 | N8 | H19 | 52.4° | 56.2° |
| N17 | C19 | C10 | H10 | 120.4° | 120.0° |
| N17 | C19 | C10 | H11 | 120.4° | 120.0° |
| N17 | C19 | C10 | N5 | 176.9° | 52.0° |
| N17 | C19 | C10 | C12 | 54.9° | 175.0° |
| N17 | C19 | C10 | H3 | 62.5° | 66.5° |
| N17 | C19 | H10 | H11 | 118.7° | 120.0° |
| C19 | C10 | N5 | C7 | 69.4° | 69.5° |
| C19 | C10 | C12 | C14 | 89.6° | 82.7° |
| C19 | C10 | N5 | C12 | 119.7° | 120.8° |
| C19 | C10 | N5 | H3 | 120.2° | 118.5° |
| C19 | C10 | C12 | H3 | 117.6° | 118.5° |
| C19 | C10 | C12 | N11 | 154.0° | 161.9° |
| C19 | C10 | C12 | H9 | 30.7° | 41.4° |
| C10 | C19 | H10 | H11 | 118.7° | 120.0° |
| C10 | C19 | N17 | H17 | 33.0° | 0.0° |
| C19 | C10 | N5 | H18 | 110.6° | 110.6° |
| C22 | C24 | C26 | H6 | 179.9° | 179.9° |
| C7 | N5 | C10 | H18 | 180.0° | 179.9° |
| C7 | N5 | C10 | C12 | 50.3° | 51.3° |
| C7 | N5 | C10 | H3 | 170.4° | 172.1° |
| N5 | C7 | N15 | H16 | 0.0° | 0.0° |
| C14 | C12 | C10 | N5 | 32.1° | 38.0° |
| C14 | C12 | C10 | N11 | 116.3° | 115.4° |
| C14 | C12 | C10 | H9 | 120.3° | 124.1° |
| C14 | C12 | N11 | H9 | 114.6° | 117.5° |
| C12 | C14 | N8 | C18 | 5.8° | 0.6° |
| C14 | C12 | N11 | C18 | 14.5° | 18.3° |
| C14 | C12 | C10 | H3 | 152.8° | 158.7° |
| C14 | C12 | N11 | H14 | 165.5° | 161.7° |
| C12 | C14 | N8 | H19 | 174.2° | 179.4° |
| N8 | C14 | C12 | C10 | 112.7° | 129.9° |
| N8 | C14 | C12 | N11 | 11.6° | 11.3° |
| C14 | N8 | C18 | H19 | 180.0° | 180.0° |
| C14 | N8 | C18 | N11 | 3.2° | 11.6° |
| C14 | N8 | C18 | N13 | 176.9° | 168.3° |
| N8 | C14 | C12 | H9 | 127.0° | 106.1° |
| N5 | C10 | C12 | H3 | 120.7° | 120.8° |
| N5 | C10 | C12 | N11 | 84.2° | 77.4° |
| N5 | C10 | C12 | H9 | 152.4° | 162.0° |
| N5 | C10 | C19 | H10 | 56.5° | 68.0° |
| N5 | C10 | C19 | H11 | 62.7° | 172.0° |
| C10 | C12 | N11 | H9 | 122.7° | 120.5° |
| C10 | C12 | N11 | C18 | 108.2° | 140.3° |
| C12 | C10 | C19 | H10 | 65.5° | 55.0° |
| C12 | C10 | C19 | H11 | 175.3° | 65.0° |
| C10 | C12 | N11 | H14 | 71.8° | 39.7° |
| C12 | C10 | N5 | H18 | 129.7° | 128.6° |
| C12 | N11 | C18 | N8 | 11.8° | 19.3° |
| C12 | N11 | C18 | H14 | 180.0° | 180.0° |
| C12 | N11 | C18 | N13 | 168.3° | 160.7° |
| N11 | C12 | C10 | H3 | 36.5° | 43.3° |
| N8 | C18 | N11 | N13 | 179.9° | 180.0° |
| N8 | C18 | N11 | H14 | 168.1° | 160.7° |
| N8 | C18 | N13 | H15 | 179.9° | 180.0° |
| C18 | N11 | C12 | H9 | 129.0° | 99.2° |
| N11 | C18 | N13 | H15 | 0.0° | 0.1° |
| N11 | C18 | N8 | H19 | 176.8° | 168.4° |
| N13 | C18 | N11 | H14 | 11.7° | 19.3° |
| N13 | C18 | N8 | H19 | 3.1° | 11.7° |
| H1 | C4 | C1 | H7 | 98.4° | 122.9° |
| H1 | C4 | C1 | H8 | 23.2° | 0.8° |
| H2 | C4 | C1 | H7 | 23.5° | 1.5° |
| H2 | C4 | C1 | H8 | 145.1° | 120.6° |
| H3 | C10 | C12 | H9 | 86.9° | 77.2° |
| H3 | C10 | C19 | H10 | 177.1° | 173.5° |
| H3 | C10 | C19 | H11 | 57.9° | 53.5° |
| H3 | C10 | N5 | H18 | 9.6° | 7.9° |
| H4 | C22 | C24 | H5 | 0.2° | 0.0° |
| H5 | C24 | C26 | H6 | 0.1° | 0.0° |
| H6 | C26 | C25 | H13 | 0.1° | 0.3° |
| H9 | C12 | N11 | H14 | 51.0° | 80.8° |
| H10 | C19 | N17 | H17 | 153.4° | 120.1° |
| H11 | C19 | N17 | H17 | 87.4° | 119.9° |
| H12 | C23 | C25 | H13 | 0.1° | 0.5° |
