A1E3X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| O4 | C5 | sing | 1.43Å | 1.45Å | |
| O4 | C3 | sing | 1.35Å | 1.38Å | |
| C6 | C3 | doub | 1.35Å | 1.35Å | |
| C6 | C25 | sing | 1.46Å | 1.51Å | |
| C3 | C2 | sing | 1.49Å | 1.50Å | |
| O26 | C25 | doub | 1.22Å | 1.24Å | |
| C25 | C9 | sing | 1.50Å | 1.47Å | |
| C2 | O1 | doub | 1.22Å | 1.24Å | |
| C2 | C8 | sing | 1.46Å | 1.51Å | |
| C15 | N14 | sing | 1.47Å | 1.50Å | |
| C9 | C8 | doub | 1.36Å | 1.34Å | |
| C9 | N10 | sing | 1.38Å | 1.36Å | |
| C8 | C19 | sing | 1.52Å | 1.52Å | |
| N23 | C22 | sing | 1.35Å | 1.33Å | |
| N10 | C11 | sing | 1.47Å | 1.48Å | |
| N10 | C16 | sing | 1.49Å | 1.48Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| N14 | C12 | sing | 1.47Å | 1.46Å | |
| N14 | C13 | sing | 1.47Å | 1.55Å | |
| O21 | C22 | sing | 1.35Å | 1.35Å | |
| O21 | C20 | sing | 1.45Å | 1.45Å | |
| C19 | C16 | sing | 1.53Å | 1.58Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C22 | O24 | doub | 1.21Å | 1.21Å | |
| C12 | C13 | sing | 1.55Å | 1.51Å | |
| C16 | C13 | sing | 1.54Å | 1.56Å | |
| C16 | O17 | sing | 1.43Å | 1.47Å | |
| O17 | C18 | sing | 1.43Å | 1.43Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| N23 | H24 | sing | 0.97Å | 1.00Å | |
| N23 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C3 | 122.7° | 119.9° |
| C7 | C6 | C25 | 117.4° | 119.9° |
| C6 | C7 | H17 | 109.5° | 109.5° |
| C6 | C7 | H18 | 109.5° | 109.5° |
| C6 | C7 | H19 | 109.4° | 109.5° |
| C5 | O4 | C3 | 122.5° | 117.0° |
| O4 | C5 | H14 | 109.5° | 109.5° |
| O4 | C5 | H15 | 109.4° | 109.5° |
| O4 | C5 | H16 | 109.4° | 109.4° |
| O4 | C3 | C6 | 118.6° | 120.2° |
| O4 | C3 | C2 | 118.5° | 120.1° |
| C3 | C6 | C25 | 119.9° | 120.2° |
| C6 | C3 | C2 | 122.8° | 119.7° |
| C6 | C25 | O26 | 121.6° | 119.8° |
| C6 | C25 | C9 | 116.8° | 120.5° |
| C3 | C2 | O1 | 120.5° | 119.9° |
| C3 | C2 | C8 | 116.0° | 120.3° |
| O26 | C25 | C9 | 121.5° | 119.8° |
| C25 | C9 | C8 | 123.6° | 118.8° |
| C25 | C9 | N10 | 125.0° | 129.0° |
| O1 | C2 | C8 | 123.5° | 119.8° |
| C2 | C8 | C9 | 119.9° | 120.5° |
| C2 | C8 | C19 | 133.3° | 130.6° |
| C15 | N14 | C12 | 120.5° | 111.0° |
| C15 | N14 | C13 | 127.9° | 111.0° |
| N14 | C15 | H5 | 109.5° | 109.4° |
| N14 | C15 | H6 | 109.5° | 109.5° |
| N14 | C15 | H7 | 109.5° | 109.4° |
| C8 | C9 | N10 | 111.4° | 112.1° |
| C9 | C8 | C19 | 106.2° | 108.9° |
| C9 | N10 | C11 | 133.1° | 148.0° |
| C9 | N10 | C16 | 114.3° | 108.4° |
| C8 | C19 | C16 | 104.9° | 103.5° |
| C8 | C19 | C20 | 112.4° | 110.6° |
| C8 | C19 | H11 | 105.7° | 110.7° |
| N23 | C22 | O21 | 111.2° | 120.0° |
| N23 | C22 | O24 | 125.6° | 120.0° |
| C22 | N23 | H24 | 120.0° | 120.0° |
| C22 | N23 | H25 | 120.0° | 120.0° |
| C11 | N10 | C16 | 112.0° | 103.7° |
| N10 | C11 | C12 | 102.1° | 104.0° |
| N10 | C11 | H1 | 111.3° | 110.5° |
| N10 | C11 | H2 | 111.3° | 110.7° |
| N10 | C16 | C19 | 97.9° | 103.7° |
| N10 | C16 | C13 | 99.3° | 103.9° |
| N10 | C16 | O17 | 119.3° | 113.0° |
| C11 | C12 | N14 | 119.1° | 117.6° |
| C11 | C12 | C13 | 108.4° | 104.9° |
| C12 | C11 | H1 | 111.3° | 110.5° |
| C12 | C11 | H2 | 111.3° | 110.5° |
| C11 | C12 | H3 | 117.5° | 118.0° |
| C12 | N14 | C13 | 60.2° | 63.6° |
| N14 | C12 | C13 | 62.7° | 58.2° |
| N14 | C12 | H3 | 118.6° | 120.5° |
| N14 | C13 | C12 | 57.2° | 58.3° |
| N14 | C13 | C16 | 131.9° | 119.1° |
| N14 | C13 | H4 | 114.0° | 119.7° |
| C22 | O21 | C20 | 117.6° | 117.0° |
| O21 | C22 | O24 | 123.2° | 120.0° |
| O21 | C20 | C19 | 103.0° | 109.5° |
| O21 | C20 | H12 | 111.1° | 109.5° |
| O21 | C20 | H13 | 111.0° | 109.5° |
| C16 | C19 | C20 | 122.0° | 110.6° |
| C19 | C16 | C13 | 123.9° | 111.6° |
| C19 | C16 | O17 | 112.2° | 112.0° |
| C16 | C19 | H11 | 105.1° | 110.6° |
| C20 | C19 | H11 | 105.6° | 110.5° |
| C19 | C20 | H12 | 111.0° | 109.4° |
| C19 | C20 | H13 | 111.1° | 109.4° |
| C12 | C13 | C16 | 105.8° | 104.4° |
| C13 | C12 | H3 | 117.6° | 122.6° |
| C12 | C13 | H4 | 114.6° | 122.3° |
| C13 | C16 | O17 | 104.4° | 112.1° |
| C16 | C13 | H4 | 113.8° | 117.8° |
| C16 | O17 | C18 | 124.7° | 114.0° |
| O17 | C18 | H8 | 109.5° | 109.4° |
| O17 | C18 | H9 | 109.4° | 109.5° |
| O17 | C18 | H10 | 109.4° | 109.5° |
| H1 | C11 | H2 | 109.5° | 110.4° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.4° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H10 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H14 | C5 | H15 | 109.5° | 109.5° |
| H14 | C5 | H16 | 109.5° | 109.5° |
| H15 | C5 | H16 | 109.5° | 109.5° |
| H17 | C7 | H18 | 109.4° | 109.5° |
| H17 | C7 | H19 | 109.5° | 109.4° |
| H18 | C7 | H19 | 109.5° | 109.5° |
| H24 | N23 | H25 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C3 | O4 | 10.4° | 0.6° |
| C7 | C6 | C3 | C25 | 179.9° | 180.0° |
| C7 | C6 | C3 | C2 | 174.0° | 179.4° |
| C7 | C6 | C25 | O26 | 8.4° | 0.9° |
| C7 | C6 | C25 | C9 | 174.6° | 179.0° |
| C6 | C7 | H17 | H18 | 120.0° | 120.0° |
| C6 | C7 | H17 | H19 | 120.0° | 120.0° |
| C6 | C7 | H18 | H19 | 120.0° | 120.0° |
| C5 | O4 | C3 | C6 | 112.0° | 113.4° |
| C5 | O4 | C3 | C2 | 72.2° | 66.6° |
| O4 | C5 | H14 | H15 | 120.0° | 120.1° |
| O4 | C5 | H14 | H16 | 120.0° | 119.9° |
| O4 | C5 | H15 | H16 | 120.0° | 119.9° |
| O4 | C3 | C6 | C2 | 175.6° | 180.0° |
| O4 | C3 | C6 | C25 | 169.7° | 179.4° |
| O4 | C3 | C2 | O1 | 15.1° | 0.2° |
| O4 | C3 | C2 | C8 | 167.5° | 179.8° |
| C3 | O4 | C5 | H14 | 180.0° | 54.8° |
| C3 | O4 | C5 | H15 | 60.0° | 65.3° |
| C3 | O4 | C5 | H16 | 60.0° | 174.7° |
| C3 | C6 | C25 | O26 | 171.7° | 179.1° |
| C3 | C6 | C25 | C9 | 5.3° | 1.0° |
| C6 | C3 | C2 | O1 | 169.3° | 179.8° |
| C6 | C3 | C2 | C8 | 8.1° | 0.2° |
| C3 | C6 | C7 | H17 | 180.0° | 5.0° |
| C3 | C6 | C7 | H18 | 60.0° | 125.1° |
| C3 | C6 | C7 | H19 | 60.0° | 114.9° |
| C25 | C6 | C3 | C2 | 5.9° | 0.6° |
| C6 | C25 | O26 | C9 | 176.9° | 179.9° |
| C6 | C25 | C9 | C8 | 8.1° | 3.0° |
| C6 | C25 | C9 | N10 | 172.8° | 173.5° |
| C25 | C6 | C7 | H17 | 0.1° | 175.0° |
| C25 | C6 | C7 | H18 | 120.1° | 54.9° |
| C25 | C6 | C7 | H19 | 119.9° | 65.1° |
| C3 | C2 | O1 | C8 | 177.2° | 180.0° |
| C3 | C2 | C8 | C9 | 10.4° | 1.9° |
| C3 | C2 | C8 | C19 | 159.3° | 176.4° |
| O26 | C25 | C9 | C8 | 168.9° | 177.1° |
| O26 | C25 | C9 | N10 | 10.2° | 6.4° |
| C25 | C9 | C8 | C2 | 10.9° | 3.3° |
| C25 | C9 | C8 | N10 | 179.2° | 177.1° |
| C25 | C9 | C8 | C19 | 161.3° | 175.3° |
| C25 | C9 | N10 | C11 | 4.0° | 16.3° |
| C25 | C9 | N10 | C16 | 174.4° | 166.2° |
| O1 | C2 | C8 | C9 | 166.9° | 178.1° |
| O1 | C2 | C8 | C19 | 23.4° | 3.6° |
| C2 | C8 | C9 | C19 | 172.2° | 178.6° |
| C2 | C8 | C9 | N10 | 169.9° | 173.8° |
| C2 | C8 | C19 | C16 | 165.9° | 173.9° |
| C2 | C8 | C19 | C20 | 31.3° | 55.4° |
| C2 | C8 | C19 | H11 | 83.3° | 67.5° |
| C15 | N14 | C12 | C11 | 22.1° | 12.8° |
| C15 | N14 | C12 | C13 | 119.0° | 103.8° |
| C15 | N14 | C13 | C16 | 25.5° | 14.3° |
| C15 | N14 | C12 | H3 | 132.8° | 144.5° |
| C15 | N14 | C13 | H4 | 148.0° | 144.6° |
| N14 | C15 | H5 | H6 | 120.0° | 120.0° |
| N14 | C15 | H5 | H7 | 120.0° | 120.0° |
| N14 | C15 | H6 | H7 | 120.0° | 119.9° |
| C8 | C9 | N10 | C11 | 175.2° | 160.4° |
| C8 | C9 | N10 | C16 | 4.8° | 17.1° |
| C9 | C8 | C19 | C16 | 23.4° | 4.5° |
| C9 | C8 | C19 | C20 | 158.0° | 123.0° |
| C9 | C8 | C19 | H11 | 87.3° | 114.1° |
| N10 | C9 | C8 | C19 | 17.9° | 7.6° |
| C9 | N10 | C11 | C16 | 170.5° | 177.6° |
| C9 | N10 | C11 | C12 | 143.6° | 136.0° |
| C9 | N10 | C16 | C19 | 9.9° | 18.7° |
| C9 | N10 | C16 | C13 | 136.3° | 135.5° |
| C9 | N10 | C16 | O17 | 111.3° | 102.8° |
| C9 | N10 | C11 | H1 | 24.9° | 105.4° |
| C9 | N10 | C11 | H2 | 97.5° | 17.2° |
| C8 | C19 | C16 | N10 | 19.0° | 13.6° |
| C8 | C19 | C20 | O21 | 74.8° | 72.0° |
| C8 | C19 | C16 | C20 | 129.1° | 118.5° |
| C8 | C19 | C16 | H11 | 111.2° | 118.6° |
| C8 | C19 | C20 | H11 | 114.7° | 123.0° |
| C8 | C19 | C16 | C13 | 126.0° | 124.9° |
| C8 | C19 | C16 | O17 | 107.2° | 108.6° |
| C8 | C19 | C20 | H12 | 44.2° | 168.0° |
| C8 | C19 | C20 | H13 | 166.3° | 48.0° |
| N23 | C22 | O21 | O24 | 179.1° | 180.0° |
| N23 | C22 | O21 | C20 | 178.2° | 180.0° |
| C22 | N23 | H24 | H25 | 180.0° | 179.9° |
| N10 | C11 | C12 | H1 | 118.8° | 118.6° |
| N10 | C11 | C12 | H2 | 118.8° | 118.9° |
| N10 | C11 | C12 | N14 | 63.3° | 37.6° |
| C11 | N10 | C16 | C19 | 162.6° | 159.9° |
| N10 | C11 | C12 | C13 | 5.1° | 24.0° |
| C11 | N10 | C16 | C13 | 36.1° | 43.1° |
| C11 | N10 | C16 | O17 | 76.3° | 78.5° |
| N10 | C11 | H1 | H2 | 123.5° | 122.8° |
| N10 | C11 | C12 | H3 | 141.5° | 164.6° |
| C16 | N10 | C11 | C12 | 26.9° | 41.6° |
| N10 | C16 | C13 | N14 | 29.5° | 34.3° |
| N10 | C16 | C19 | C13 | 106.9° | 111.3° |
| N10 | C16 | C19 | O17 | 126.2° | 122.2° |
| N10 | C16 | C19 | C20 | 148.1° | 132.1° |
| N10 | C16 | C13 | C12 | 30.3° | 27.1° |
| N10 | C16 | C13 | O17 | 123.7° | 122.3° |
| N10 | C16 | O17 | C18 | 15.7° | 58.5° |
| C16 | N10 | C11 | H1 | 145.7° | 77.0° |
| C16 | N10 | C11 | H2 | 91.9° | 160.4° |
| N10 | C16 | C13 | H4 | 157.0° | 166.4° |
| N10 | C16 | C19 | H11 | 92.2° | 105.0° |
| C11 | C12 | N14 | C13 | 96.8° | 90.9° |
| C11 | C12 | N14 | H3 | 154.9° | 157.3° |
| C11 | C12 | C13 | H3 | 136.3° | 138.3° |
| C11 | C12 | C13 | C16 | 16.2° | 2.0° |
| C12 | C11 | H1 | H2 | 123.4° | 122.6° |
| C11 | C12 | C13 | H4 | 142.4° | 139.0° |
| N14 | C12 | C13 | H3 | 109.8° | 108.2° |
| N14 | C12 | C13 | C16 | 130.1° | 115.6° |
| N14 | C12 | C11 | H1 | 55.5° | 156.2° |
| N14 | C12 | C11 | H2 | 177.9° | 81.3° |
| C12 | N14 | C13 | H4 | 104.8° | 111.7° |
| C12 | N14 | C15 | H5 | 180.0° | 33.3° |
| C12 | N14 | C15 | H6 | 60.0° | 153.3° |
| C12 | N14 | C15 | H7 | 60.0° | 86.7° |
| N14 | C13 | C16 | C19 | 76.7° | 76.8° |
| N14 | C13 | C16 | H4 | 173.6° | 159.3° |
| N14 | C13 | C16 | O17 | 153.2° | 156.7° |
| C13 | N14 | C15 | H5 | 105.8° | 101.9° |
| C13 | N14 | C15 | H6 | 14.2° | 138.1° |
| C13 | N14 | C15 | H7 | 134.2° | 18.1° |
| C22 | O21 | C20 | C19 | 164.7° | 180.0° |
| C22 | O21 | C20 | H12 | 45.8° | 60.0° |
| C22 | O21 | C20 | H13 | 76.4° | 60.0° |
| O21 | C22 | N23 | H24 | 179.1° | 180.0° |
| O21 | C22 | N23 | H25 | 0.9° | 0.0° |
| O21 | C20 | C19 | C16 | 159.5° | 173.9° |
| O21 | C20 | C19 | H12 | 118.9° | 120.0° |
| O21 | C20 | C19 | H13 | 118.9° | 120.0° |
| C20 | O21 | C22 | O24 | 2.7° | 0.0° |
| O21 | C20 | C19 | H11 | 40.0° | 51.0° |
| O21 | C20 | H12 | H13 | 123.0° | 120.1° |
| C16 | C19 | C20 | H11 | 119.5° | 122.9° |
| C19 | C16 | C13 | C12 | 136.5° | 138.2° |
| C19 | C16 | C13 | O17 | 130.1° | 126.5° |
| C19 | C16 | O17 | C18 | 129.3° | 175.3° |
| C19 | C16 | C13 | H4 | 96.8° | 82.4° |
| C16 | C19 | C20 | H12 | 81.6° | 53.9° |
| C16 | C19 | C20 | H13 | 40.5° | 66.1° |
| C20 | C19 | C16 | C13 | 104.9° | 116.6° |
| C20 | C19 | C16 | O17 | 21.9° | 9.9° |
| C19 | C20 | H12 | H13 | 123.0° | 119.9° |
| O24 | C22 | N23 | H24 | 0.0° | 0.0° |
| O24 | C22 | N23 | H25 | 180.0° | 180.0° |
| C12 | C13 | C16 | H4 | 126.7° | 139.3° |
| C12 | C13 | C16 | O17 | 93.4° | 95.2° |
| C13 | C12 | C11 | H1 | 123.9° | 94.7° |
| C13 | C12 | C11 | H2 | 113.7° | 142.8° |
| C13 | C16 | O17 | C18 | 94.0° | 58.4° |
| C16 | C13 | C12 | H3 | 120.1° | 136.2° |
| C13 | C16 | C19 | H11 | 14.8° | 6.2° |
| O17 | C16 | C13 | H4 | 33.3° | 44.1° |
| C16 | O17 | C18 | H8 | 180.0° | 43.6° |
| C16 | O17 | C18 | H9 | 60.0° | 76.4° |
| C16 | O17 | C18 | H10 | 60.0° | 163.6° |
| O17 | C16 | C19 | H11 | 141.6° | 132.8° |
| O17 | C18 | H8 | H9 | 120.0° | 120.0° |
| O17 | C18 | H8 | H10 | 120.0° | 120.0° |
| O17 | C18 | H9 | H10 | 120.0° | 120.0° |
| H1 | C11 | C12 | H3 | 99.7° | 45.9° |
| H2 | C11 | C12 | H3 | 22.7° | 76.6° |
| H3 | C12 | C13 | H4 | 6.1° | 0.7° |
| H5 | C15 | H6 | H7 | 120.0° | 120.1° |
| H8 | C18 | H9 | H10 | 120.0° | 120.0° |
| H11 | C19 | C20 | H12 | 158.9° | 69.0° |
| H11 | C19 | C20 | H13 | 78.9° | 171.0° |
| H14 | C5 | H15 | H16 | 120.0° | 120.0° |
| H17 | C7 | H18 | H19 | 120.0° | 120.0° |
