A1E3Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O6 | sing | 1.43Å | 1.45Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| O6 | C5 | sing | 1.35Å | 1.37Å | |
| C3 | C5 | doub | 1.35Å | 1.36Å | |
| C3 | C2 | sing | 1.47Å | 1.49Å | |
| C5 | C23 | sing | 1.48Å | 1.51Å | |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | C8 | sing | 1.47Å | 1.46Å | |
| C23 | O24 | doub | 1.21Å | 1.23Å | |
| C23 | C9 | sing | 1.48Å | 1.47Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N17 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.46Å | Aromatic |
| N17 | C18 | sing | 1.47Å | 1.47Å | |
| N17 | C16 | sing | 1.35Å | 1.37Å | Aromatic |
| N14 | C13 | sing | 1.35Å | 1.33Å | |
| C10 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C13 | O15 | doub | 1.21Å | 1.21Å | |
| C13 | O12 | sing | 1.35Å | 1.35Å | |
| O12 | C11 | sing | 1.45Å | 1.45Å | |
| C16 | C20 | sing | 1.51Å | 1.52Å | |
| C19 | N21 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | sing | 1.54Å | 1.51Å | |
| N21 | C20 | sing | 1.47Å | 1.46Å | |
| N21 | C22 | sing | 1.47Å | 1.49Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| N14 | H16 | sing | 0.97Å | 1.00Å | |
| N14 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O6 | C5 | 120.0° | 117.0° |
| O6 | C7 | H13 | 109.5° | 109.4° |
| O6 | C7 | H14 | 109.5° | 109.4° |
| O6 | C7 | H15 | 109.4° | 109.5° |
| C4 | C3 | C5 | 123.3° | 119.7° |
| C4 | C3 | C2 | 116.9° | 119.7° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C3 | C4 | H3 | 109.5° | 109.4° |
| O6 | C5 | C3 | 118.9° | 119.8° |
| O6 | C5 | C23 | 117.9° | 119.8° |
| C5 | C3 | C2 | 119.8° | 120.7° |
| C3 | C5 | C23 | 123.2° | 120.4° |
| C3 | C2 | O1 | 121.3° | 120.0° |
| C3 | C2 | C8 | 117.6° | 120.0° |
| C5 | C23 | O24 | 120.4° | 120.2° |
| C5 | C23 | C9 | 116.3° | 119.5° |
| O1 | C2 | C8 | 121.0° | 120.0° |
| C2 | C8 | C9 | 122.9° | 119.8° |
| C2 | C8 | N17 | 128.9° | 132.5° |
| O24 | C23 | C9 | 123.3° | 120.3° |
| C23 | C9 | C8 | 120.1° | 119.7° |
| C23 | C9 | C10 | 133.4° | 133.5° |
| C9 | C8 | N17 | 108.2° | 107.7° |
| C8 | C9 | C10 | 106.5° | 106.8° |
| C8 | N17 | C18 | 136.9° | 139.6° |
| C8 | N17 | C16 | 108.5° | 108.7° |
| C9 | C10 | C16 | 106.3° | 107.4° |
| C9 | C10 | C11 | 127.4° | 126.3° |
| C18 | N17 | C16 | 114.6° | 111.6° |
| N17 | C18 | C19 | 103.8° | 107.4° |
| N17 | C18 | H6 | 110.9° | 109.8° |
| N17 | C18 | H7 | 110.9° | 110.0° |
| N17 | C16 | C10 | 110.5° | 109.3° |
| N17 | C16 | C20 | 107.9° | 110.6° |
| N14 | C13 | O15 | 125.7° | 120.0° |
| N14 | C13 | O12 | 111.3° | 120.0° |
| C13 | N14 | H16 | 120.0° | 120.0° |
| C13 | N14 | H17 | 120.0° | 120.0° |
| C16 | C10 | C11 | 126.1° | 126.3° |
| C10 | C16 | C20 | 141.6° | 140.1° |
| C10 | C11 | O12 | 110.5° | 109.5° |
| C10 | C11 | H4 | 109.2° | 109.5° |
| C10 | C11 | H5 | 109.2° | 109.4° |
| C18 | C19 | N21 | 123.4° | 118.6° |
| C18 | C19 | C20 | 107.9° | 104.3° |
| C19 | C18 | H6 | 110.9° | 109.8° |
| C19 | C18 | H7 | 110.9° | 109.9° |
| C18 | C19 | H8 | 116.6° | 117.8° |
| O15 | C13 | O12 | 123.0° | 120.0° |
| C13 | O12 | C11 | 118.7° | 117.0° |
| O12 | C11 | H4 | 109.2° | 109.5° |
| O12 | C11 | H5 | 109.2° | 109.4° |
| C16 | C20 | C19 | 105.8° | 106.0° |
| C16 | C20 | N21 | 120.5° | 118.9° |
| C16 | C20 | H9 | 117.9° | 117.5° |
| N21 | C19 | C20 | 58.9° | 58.4° |
| C19 | N21 | C20 | 62.3° | 63.1° |
| C19 | N21 | C22 | 119.2° | 111.1° |
| N21 | C19 | H8 | 117.7° | 119.8° |
| C19 | C20 | N21 | 58.9° | 58.5° |
| C20 | C19 | H8 | 116.7° | 123.2° |
| C19 | C20 | H9 | 118.1° | 121.5° |
| C20 | N21 | C22 | 114.7° | 111.0° |
| N21 | C20 | H9 | 119.1° | 119.8° |
| N21 | C22 | H10 | 109.5° | 109.4° |
| N21 | C22 | H11 | 109.5° | 109.5° |
| N21 | C22 | H12 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.4° | 109.4° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.9° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H10 | C22 | H12 | 109.4° | 109.4° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H13 | C7 | H15 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.5° |
| H16 | N14 | H17 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | O6 | C5 | C3 | 104.1° | 113.9° |
| C7 | O6 | C5 | C23 | 78.4° | 66.1° |
| O6 | C7 | H13 | H14 | 120.0° | 119.9° |
| O6 | C7 | H13 | H15 | 120.0° | 120.0° |
| O6 | C7 | H14 | H15 | 120.0° | 120.0° |
| C4 | C3 | C5 | O6 | 2.1° | 0.3° |
| C4 | C3 | C5 | C2 | 179.0° | 179.7° |
| C4 | C3 | C5 | C23 | 179.5° | 179.7° |
| C4 | C3 | C2 | O1 | 5.4° | 0.3° |
| C4 | C3 | C2 | C8 | 177.2° | 179.7° |
| C3 | C4 | H1 | H2 | 120.0° | 120.1° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| O6 | C5 | C3 | C23 | 177.4° | 179.9° |
| O6 | C5 | C3 | C2 | 176.9° | 180.0° |
| O6 | C5 | C23 | O24 | 5.6° | 0.0° |
| O6 | C5 | C23 | C9 | 175.8° | 180.0° |
| C5 | O6 | C7 | H13 | 180.0° | 55.2° |
| C5 | O6 | C7 | H14 | 60.0° | 64.7° |
| C5 | O6 | C7 | H15 | 60.0° | 175.3° |
| C5 | C3 | C2 | O1 | 175.5° | 180.0° |
| C5 | C3 | C2 | C8 | 1.9° | 0.0° |
| C3 | C5 | C23 | O24 | 177.0° | 180.0° |
| C3 | C5 | C23 | C9 | 1.7° | 0.1° |
| C5 | C3 | C4 | H1 | 180.0° | 5.2° |
| C5 | C3 | C4 | H2 | 60.0° | 114.9° |
| C5 | C3 | C4 | H3 | 60.0° | 125.1° |
| C2 | C3 | C5 | C23 | 0.5° | 0.0° |
| C3 | C2 | O1 | C8 | 177.2° | 180.0° |
| C3 | C2 | C8 | C9 | 3.1° | 0.0° |
| C3 | C2 | C8 | N17 | 179.3° | 179.9° |
| C2 | C3 | C4 | H1 | 1.0° | 174.5° |
| C2 | C3 | C4 | H2 | 121.0° | 65.4° |
| C2 | C3 | C4 | H3 | 119.0° | 54.6° |
| C5 | C23 | O24 | C9 | 178.5° | 180.0° |
| C5 | C23 | C9 | C8 | 0.5° | 0.1° |
| C5 | C23 | C9 | C10 | 179.5° | 179.9° |
| O1 | C2 | C8 | C9 | 174.2° | 180.0° |
| O1 | C2 | C8 | N17 | 3.4° | 0.0° |
| C2 | C8 | C9 | C23 | 1.9° | 0.1° |
| C2 | C8 | C9 | N17 | 178.0° | 180.0° |
| C2 | C8 | C9 | C10 | 178.1° | 179.9° |
| C2 | C8 | N17 | C18 | 0.9° | 0.1° |
| C2 | C8 | N17 | C16 | 177.8° | 180.0° |
| O24 | C23 | C9 | C8 | 178.1° | 179.9° |
| O24 | C23 | C9 | C10 | 1.9° | 0.0° |
| C23 | C9 | C8 | C10 | 180.0° | 180.0° |
| C23 | C9 | C8 | N17 | 180.0° | 179.9° |
| C23 | C9 | C10 | C16 | 179.9° | 180.0° |
| C23 | C9 | C10 | C11 | 5.4° | 0.0° |
| C9 | C8 | N17 | C18 | 178.7° | 179.9° |
| C9 | C8 | N17 | C16 | 0.1° | 0.1° |
| C8 | C9 | C10 | C16 | 0.2° | 0.0° |
| C8 | C9 | C10 | C11 | 174.6° | 180.0° |
| N17 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | N17 | C18 | C16 | 178.6° | 179.9° |
| C8 | N17 | C16 | C10 | 0.2° | 0.0° |
| C8 | N17 | C18 | C19 | 178.6° | 179.5° |
| C8 | N17 | C16 | C20 | 179.6° | 179.9° |
| C8 | N17 | C18 | H6 | 59.5° | 61.1° |
| C8 | N17 | C18 | H7 | 62.3° | 60.0° |
| C9 | C10 | C16 | N17 | 0.2° | 0.0° |
| C9 | C10 | C16 | C11 | 174.5° | 180.0° |
| C9 | C10 | C11 | O12 | 38.7° | 90.0° |
| C9 | C10 | C16 | C20 | 179.4° | 179.9° |
| C9 | C10 | C11 | H4 | 81.4° | 30.0° |
| C9 | C10 | C11 | H5 | 158.9° | 150.0° |
| C18 | N17 | C16 | C10 | 179.2° | 179.9° |
| N17 | C18 | C19 | H6 | 119.1° | 119.4° |
| N17 | C18 | C19 | H7 | 119.1° | 119.6° |
| C18 | N17 | C16 | C20 | 1.4° | 0.0° |
| N17 | C18 | C19 | N21 | 62.6° | 61.0° |
| N17 | C18 | C19 | C20 | 1.5° | 0.6° |
| N17 | C18 | H6 | H7 | 122.7° | 121.1° |
| N17 | C18 | C19 | H8 | 135.1° | 141.1° |
| N17 | C16 | C10 | C20 | 179.2° | 179.9° |
| N17 | C16 | C10 | C11 | 174.7° | 180.0° |
| C16 | N17 | C18 | C19 | 0.1° | 0.4° |
| N17 | C16 | C20 | C19 | 2.2° | 0.4° |
| N17 | C16 | C20 | N21 | 65.0° | 62.8° |
| C16 | N17 | C18 | H6 | 119.1° | 119.1° |
| C16 | N17 | C18 | H7 | 119.0° | 119.9° |
| N17 | C16 | C20 | H9 | 132.6° | 139.2° |
| N14 | C13 | O15 | O12 | 179.9° | 179.9° |
| N14 | C13 | O12 | C11 | 179.3° | 180.0° |
| C13 | N14 | H16 | H17 | 180.0° | 180.0° |
| C16 | C10 | C11 | O12 | 147.9° | 90.0° |
| C10 | C16 | C20 | C19 | 178.6° | 179.6° |
| C10 | C16 | C20 | N21 | 115.8° | 117.1° |
| C16 | C10 | C11 | H4 | 92.0° | 150.0° |
| C16 | C10 | C11 | H5 | 27.7° | 30.0° |
| C10 | C16 | C20 | H9 | 46.6° | 40.9° |
| C10 | C11 | O12 | C13 | 150.6° | 180.0° |
| C10 | C11 | O12 | H4 | 120.1° | 120.0° |
| C10 | C11 | O12 | H5 | 120.1° | 120.0° |
| C11 | C10 | C16 | C20 | 6.1° | 0.1° |
| C10 | C11 | H4 | H5 | 119.5° | 120.0° |
| C18 | C19 | C20 | C16 | 2.2° | 0.6° |
| C18 | C19 | N21 | C20 | 91.9° | 89.7° |
| C18 | C19 | N21 | H8 | 162.1° | 157.4° |
| C18 | C19 | C20 | H8 | 133.6° | 137.9° |
| C18 | C19 | N21 | C22 | 163.8° | 166.6° |
| C19 | C18 | H6 | H7 | 122.6° | 120.9° |
| C18 | C19 | C20 | H9 | 132.5° | 137.0° |
| O15 | C13 | O12 | C11 | 0.6° | 0.0° |
| O15 | C13 | N14 | H16 | 0.0° | 0.0° |
| O15 | C13 | N14 | H17 | 180.0° | 180.0° |
| C13 | O12 | C11 | H4 | 30.5° | 60.0° |
| C13 | O12 | C11 | H5 | 89.3° | 60.0° |
| O12 | C13 | N14 | H16 | 179.9° | 180.0° |
| O12 | C13 | N14 | H17 | 0.1° | 0.0° |
| O12 | C11 | H4 | H5 | 119.6° | 120.0° |
| C16 | C20 | N21 | C19 | 90.7° | 91.8° |
| C16 | C20 | C19 | H9 | 134.7° | 137.6° |
| C16 | C20 | N21 | H9 | 162.2° | 157.5° |
| C16 | C20 | N21 | C22 | 157.8° | 164.6° |
| C16 | C20 | C19 | H8 | 135.8° | 138.4° |
| N21 | C19 | C20 | H8 | 107.7° | 107.1° |
| C19 | N21 | C20 | C22 | 111.4° | 103.7° |
| N21 | C19 | C18 | H6 | 56.5° | 179.6° |
| N21 | C19 | C18 | H7 | 178.3° | 58.6° |
| N21 | C19 | C20 | H9 | 108.8° | 108.0° |
| C19 | N21 | C22 | H10 | 180.0° | 4.8° |
| C19 | N21 | C22 | H11 | 60.0° | 124.8° |
| C19 | N21 | C22 | H12 | 60.0° | 115.2° |
| C20 | C19 | C18 | H6 | 120.5° | 118.9° |
| C20 | C19 | C18 | H7 | 117.7° | 120.2° |
| C20 | N21 | C22 | H10 | 109.2° | 63.4° |
| C20 | N21 | C22 | H11 | 130.7° | 56.6° |
| C20 | N21 | C22 | H12 | 10.7° | 176.6° |
| C22 | N21 | C19 | H8 | 1.7° | 9.2° |
| C22 | N21 | C20 | H9 | 4.4° | 7.1° |
| N21 | C22 | H10 | H11 | 120.0° | 120.0° |
| N21 | C22 | H10 | H12 | 120.0° | 120.0° |
| N21 | C22 | H11 | H12 | 120.0° | 120.1° |
| H1 | C4 | H2 | H3 | 120.0° | 119.9° |
| H6 | C18 | C19 | H8 | 105.8° | 21.7° |
| H7 | C18 | C19 | H8 | 16.0° | 99.2° |
| H8 | C19 | C20 | H9 | 1.1° | 0.8° |
| H10 | C22 | H11 | H12 | 120.0° | 119.9° |
| H13 | C7 | H14 | H15 | 120.0° | 120.1° |
