A1E3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C22 | sing | 1.51Å | 1.50Å | |
| C21 | O20 | sing | 1.43Å | 1.45Å | |
| O20 | C19 | sing | 1.35Å | 1.37Å | |
| C22 | C19 | doub | 1.35Å | 1.35Å | |
| C22 | C23 | sing | 1.46Å | 1.48Å | |
| C19 | C2 | sing | 1.49Å | 1.52Å | |
| O24 | C23 | doub | 1.22Å | 1.23Å | |
| C23 | C10 | sing | 1.50Å | 1.48Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.46Å | 1.49Å | |
| N8 | C7 | sing | 1.35Å | 1.33Å | |
| O9 | C7 | doub | 1.22Å | 1.22Å | |
| C10 | C3 | doub | 1.36Å | 1.36Å | |
| C10 | N11 | sing | 1.37Å | 1.36Å | |
| C7 | O6 | sing | 1.35Å | 1.36Å | |
| C3 | C4 | sing | 1.52Å | 1.52Å | |
| C14 | N11 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.55Å | 1.52Å | |
| N11 | C12 | sing | 1.48Å | 1.46Å | |
| O6 | C5 | sing | 1.45Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C12 | sing | 1.53Å | 1.57Å | |
| C12 | O13 | sing | 1.43Å | 1.39Å | |
| C12 | C16 | sing | 1.54Å | 1.53Å | |
| C15 | N17 | sing | 1.47Å | 1.49Å | |
| C15 | C16 | sing | 1.56Å | 1.50Å | |
| N17 | C16 | sing | 1.49Å | 1.46Å | |
| N17 | C18 | sing | 1.47Å | 1.49Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| N8 | H18 | sing | 0.97Å | 1.00Å | |
| N8 | H19 | sing | 0.97Å | 1.00Å | |
| O13 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C22 | C19 | 123.1° | 119.9° |
| C25 | C22 | C23 | 116.8° | 119.9° |
| C22 | C25 | H11 | 109.5° | 109.5° |
| C22 | C25 | H12 | 109.5° | 109.5° |
| C22 | C25 | H13 | 109.5° | 109.4° |
| C21 | O20 | C19 | 118.2° | 117.0° |
| O20 | C21 | H8 | 109.5° | 109.5° |
| O20 | C21 | H9 | 109.5° | 109.5° |
| O20 | C21 | H10 | 109.4° | 109.5° |
| O20 | C19 | C22 | 118.3° | 120.2° |
| O20 | C19 | C2 | 118.6° | 120.2° |
| C19 | C22 | C23 | 120.1° | 120.2° |
| C22 | C19 | C2 | 123.1° | 119.7° |
| C22 | C23 | O24 | 120.6° | 119.8° |
| C22 | C23 | C10 | 116.3° | 120.4° |
| C19 | C2 | O1 | 121.5° | 119.9° |
| C19 | C2 | C3 | 116.7° | 120.2° |
| O24 | C23 | C10 | 123.1° | 119.7° |
| C23 | C10 | C3 | 125.4° | 118.8° |
| C23 | C10 | N11 | 125.3° | 129.3° |
| O1 | C2 | C3 | 121.8° | 119.9° |
| C2 | C3 | C10 | 118.3° | 120.6° |
| C2 | C3 | C4 | 132.3° | 130.5° |
| N8 | C7 | O9 | 125.8° | 120.1° |
| N8 | C7 | O6 | 111.1° | 120.0° |
| C7 | N8 | H18 | 120.0° | 120.0° |
| C7 | N8 | H19 | 120.0° | 119.9° |
| O9 | C7 | O6 | 123.1° | 120.0° |
| C3 | C10 | N11 | 109.3° | 112.0° |
| C10 | C3 | C4 | 109.3° | 108.8° |
| C10 | N11 | C14 | 134.0° | 147.0° |
| C10 | N11 | C12 | 111.3° | 109.1° |
| C7 | O6 | C5 | 117.3° | 117.0° |
| C3 | C4 | C5 | 114.5° | 110.6° |
| C3 | C4 | C12 | 101.5° | 103.5° |
| C3 | C4 | H14 | 109.1° | 110.6° |
| N11 | C14 | C15 | 103.1° | 104.1° |
| C14 | N11 | C12 | 114.6° | 103.8° |
| N11 | C14 | H1 | 111.0° | 110.5° |
| N11 | C14 | H2 | 111.0° | 110.5° |
| C14 | C15 | N17 | 121.5° | 117.6° |
| C14 | C15 | C16 | 109.0° | 105.0° |
| C15 | C14 | H1 | 111.0° | 110.5° |
| C15 | C14 | H2 | 111.1° | 110.5° |
| C14 | C15 | H3 | 117.2° | 117.9° |
| N11 | C12 | C4 | 99.8° | 103.3° |
| N11 | C12 | O13 | 105.6° | 112.1° |
| N11 | C12 | C16 | 103.2° | 105.1° |
| O6 | C5 | C4 | 108.8° | 109.5° |
| O6 | C5 | H15 | 109.6° | 109.5° |
| O6 | C5 | H16 | 109.6° | 109.5° |
| C5 | C4 | C12 | 114.2° | 110.6° |
| C5 | C4 | H14 | 108.8° | 110.6° |
| C4 | C5 | H15 | 109.7° | 109.4° |
| C4 | C5 | H16 | 109.6° | 109.4° |
| C4 | C12 | O13 | 111.6° | 111.9° |
| C4 | C12 | C16 | 125.7° | 111.9° |
| C12 | C4 | H14 | 108.4° | 110.7° |
| O13 | C12 | C16 | 108.3° | 112.0° |
| C12 | O13 | H20 | 109.5° | 114.0° |
| C12 | C16 | C15 | 107.4° | 103.6° |
| C12 | C16 | N17 | 128.6° | 117.4° |
| C12 | C16 | H4 | 114.3° | 117.8° |
| N17 | C15 | C16 | 58.5° | 58.8° |
| C15 | N17 | C16 | 61.1° | 63.8° |
| C15 | N17 | C18 | 121.5° | 111.0° |
| N17 | C15 | H3 | 117.9° | 120.0° |
| C15 | C16 | N17 | 60.3° | 57.4° |
| C16 | C15 | H3 | 117.7° | 123.0° |
| C15 | C16 | H4 | 114.9° | 123.9° |
| C16 | N17 | C18 | 114.3° | 110.5° |
| N17 | C16 | H4 | 115.7° | 121.3° |
| N17 | C18 | H5 | 109.5° | 109.5° |
| N17 | C18 | H6 | 109.5° | 109.5° |
| N17 | C18 | H7 | 109.5° | 109.5° |
| H1 | C14 | H2 | 109.5° | 110.6° |
| H5 | C18 | H6 | 109.5° | 109.5° |
| H5 | C18 | H7 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.4° | 109.4° |
| H8 | C21 | H9 | 109.4° | 109.4° |
| H8 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.4° |
| H11 | C25 | H12 | 109.5° | 109.5° |
| H11 | C25 | H13 | 109.4° | 109.5° |
| H12 | C25 | H13 | 109.5° | 109.5° |
| H15 | C5 | H16 | 109.5° | 109.5° |
| H18 | N8 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C22 | C19 | O20 | 0.7° | 0.6° |
| C25 | C22 | C19 | C23 | 179.3° | 180.0° |
| C25 | C22 | C19 | C2 | 179.6° | 179.4° |
| C25 | C22 | C23 | O24 | 2.6° | 0.4° |
| C25 | C22 | C23 | C10 | 178.5° | 179.6° |
| C22 | C25 | H11 | H12 | 120.0° | 120.0° |
| C22 | C25 | H11 | H13 | 120.0° | 119.9° |
| C22 | C25 | H12 | H13 | 120.0° | 120.0° |
| C21 | O20 | C19 | C22 | 103.2° | 113.9° |
| C21 | O20 | C19 | C2 | 77.8° | 66.1° |
| O20 | C21 | H8 | H9 | 120.0° | 120.0° |
| O20 | C21 | H8 | H10 | 120.0° | 120.1° |
| O20 | C21 | H9 | H10 | 120.0° | 120.0° |
| O20 | C19 | C22 | C2 | 178.9° | 180.0° |
| O20 | C19 | C22 | C23 | 178.6° | 179.4° |
| O20 | C19 | C2 | O1 | 5.1° | 0.5° |
| O20 | C19 | C2 | C3 | 176.7° | 179.6° |
| C19 | O20 | C21 | H8 | 180.0° | 54.7° |
| C19 | O20 | C21 | H9 | 60.0° | 65.3° |
| C19 | O20 | C21 | H10 | 60.0° | 174.7° |
| C19 | C22 | C23 | O24 | 178.0° | 179.6° |
| C19 | C22 | C23 | C10 | 0.8° | 0.4° |
| C22 | C19 | C2 | O1 | 176.0° | 179.5° |
| C22 | C19 | C2 | C3 | 2.2° | 0.4° |
| C19 | C22 | C25 | H11 | 180.0° | 5.1° |
| C19 | C22 | C25 | H12 | 60.0° | 125.1° |
| C19 | C22 | C25 | H13 | 60.0° | 114.9° |
| C23 | C22 | C19 | C2 | 0.3° | 0.6° |
| C22 | C23 | O24 | C10 | 178.8° | 180.0° |
| C22 | C23 | C10 | C3 | 0.1° | 2.6° |
| C22 | C23 | C10 | N11 | 180.0° | 176.9° |
| C23 | C22 | C25 | H11 | 0.7° | 174.9° |
| C23 | C22 | C25 | H12 | 120.7° | 54.9° |
| C23 | C22 | C25 | H13 | 119.3° | 65.1° |
| C19 | C2 | O1 | C3 | 178.2° | 179.9° |
| C19 | C2 | C3 | C10 | 3.0° | 2.6° |
| C19 | C2 | C3 | C4 | 174.9° | 174.9° |
| O24 | C23 | C10 | C3 | 178.9° | 177.4° |
| O24 | C23 | C10 | N11 | 1.2° | 3.1° |
| C23 | C10 | C3 | C2 | 2.1° | 3.6° |
| C23 | C10 | C3 | N11 | 179.9° | 179.5° |
| C23 | C10 | C3 | C4 | 176.2° | 174.5° |
| C23 | C10 | N11 | C14 | 26.4° | 18.7° |
| C23 | C10 | N11 | C12 | 157.2° | 164.5° |
| O1 | C2 | C3 | C10 | 175.2° | 177.3° |
| O1 | C2 | C3 | C4 | 6.9° | 5.1° |
| C2 | C3 | C10 | C4 | 178.3° | 178.0° |
| C2 | C3 | C10 | N11 | 178.0° | 176.0° |
| C2 | C3 | C4 | C5 | 72.9° | 69.6° |
| C2 | C3 | C4 | C12 | 163.6° | 171.9° |
| C2 | C3 | C4 | H14 | 49.3° | 53.3° |
| N8 | C7 | O9 | O6 | 179.2° | 180.0° |
| N8 | C7 | O6 | C5 | 178.2° | 180.0° |
| C7 | N8 | H18 | H19 | 180.0° | 180.0° |
| O9 | C7 | O6 | C5 | 2.5° | 0.0° |
| O9 | C7 | N8 | H18 | 0.0° | 180.0° |
| O9 | C7 | N8 | H19 | 180.0° | 0.0° |
| C3 | C10 | N11 | C14 | 153.7° | 160.8° |
| C3 | C10 | N11 | C12 | 22.7° | 16.0° |
| C10 | C3 | C4 | C5 | 109.1° | 112.6° |
| C10 | C3 | C4 | C12 | 14.4° | 5.9° |
| C10 | C3 | C4 | H14 | 128.7° | 124.5° |
| N11 | C10 | C3 | C4 | 3.7° | 6.0° |
| C10 | N11 | C14 | C12 | 176.3° | 176.9° |
| C10 | N11 | C14 | C15 | 165.1° | 135.6° |
| C10 | N11 | C12 | C4 | 30.1° | 18.6° |
| C10 | N11 | C12 | O13 | 85.7° | 102.1° |
| C10 | N11 | C12 | C16 | 160.6° | 136.0° |
| C10 | N11 | C14 | H1 | 46.1° | 105.8° |
| C10 | N11 | C14 | H2 | 75.9° | 16.9° |
| C7 | O6 | C5 | C4 | 93.6° | 180.0° |
| C7 | O6 | C5 | H15 | 26.3° | 60.1° |
| C7 | O6 | C5 | H16 | 146.5° | 60.0° |
| O6 | C7 | N8 | H18 | 179.3° | 0.0° |
| O6 | C7 | N8 | H19 | 0.7° | 180.0° |
| C3 | C4 | C12 | N11 | 25.1° | 14.2° |
| C3 | C4 | C5 | O6 | 63.1° | 66.4° |
| C3 | C4 | C5 | C12 | 116.4° | 114.1° |
| C3 | C4 | C5 | H14 | 122.3° | 122.9° |
| C3 | C4 | C12 | H14 | 114.8° | 118.5° |
| C3 | C4 | C12 | O13 | 86.1° | 106.7° |
| C3 | C4 | C12 | C16 | 139.3° | 126.7° |
| C3 | C4 | C5 | H15 | 56.8° | 53.5° |
| C3 | C4 | C5 | H16 | 177.0° | 173.5° |
| N11 | C14 | C15 | H1 | 119.0° | 118.7° |
| N11 | C14 | C15 | H2 | 119.0° | 118.6° |
| C14 | N11 | C12 | C4 | 147.0° | 159.6° |
| C14 | N11 | C12 | O13 | 97.1° | 79.7° |
| C14 | N11 | C12 | C16 | 16.5° | 42.2° |
| N11 | C14 | C15 | N17 | 63.5° | 37.5° |
| N11 | C14 | C15 | C16 | 0.7° | 24.8° |
| N11 | C14 | H1 | H2 | 122.9° | 122.7° |
| N11 | C14 | C15 | H3 | 137.6° | 166.0° |
| C15 | C14 | N11 | C12 | 11.2° | 41.3° |
| C14 | C15 | C16 | C12 | 9.0° | 0.4° |
| C14 | C15 | N17 | C16 | 94.2° | 91.4° |
| C14 | C15 | N17 | H3 | 158.8° | 156.0° |
| C14 | C15 | C16 | H3 | 136.7° | 138.8° |
| C14 | C15 | N17 | C18 | 163.5° | 165.4° |
| C15 | C14 | H1 | H2 | 123.0° | 122.7° |
| C14 | C15 | C16 | H4 | 137.5° | 138.3° |
| N11 | C12 | C4 | C5 | 98.6° | 104.3° |
| N11 | C12 | C4 | O13 | 111.2° | 120.9° |
| N11 | C12 | C4 | C16 | 114.2° | 112.6° |
| N11 | C12 | O13 | C16 | 110.0° | 117.8° |
| N11 | C12 | C16 | C15 | 14.9° | 25.5° |
| N11 | C12 | C16 | N17 | 50.7° | 34.7° |
| C12 | N11 | C14 | H1 | 130.1° | 77.3° |
| C12 | N11 | C14 | H2 | 107.8° | 160.0° |
| N11 | C12 | C16 | H4 | 143.7° | 166.4° |
| N11 | C12 | C4 | H14 | 139.9° | 132.7° |
| N11 | C12 | O13 | H20 | 180.0° | 62.1° |
| O6 | C5 | C4 | H15 | 119.9° | 120.0° |
| O6 | C5 | C4 | H16 | 119.9° | 120.0° |
| O6 | C5 | C4 | C12 | 53.2° | 179.5° |
| O6 | C5 | C4 | H14 | 174.6° | 56.4° |
| O6 | C5 | H15 | H16 | 120.3° | 120.1° |
| C5 | C4 | C12 | H14 | 121.5° | 123.0° |
| C5 | C4 | C12 | O13 | 150.2° | 134.8° |
| C5 | C4 | C12 | C16 | 15.6° | 8.2° |
| C4 | C5 | H15 | H16 | 120.3° | 120.0° |
| C4 | C12 | O13 | C16 | 142.4° | 126.6° |
| C4 | C12 | C16 | C15 | 127.5° | 136.9° |
| C4 | C12 | C16 | N17 | 61.9° | 76.8° |
| C4 | C12 | C16 | H4 | 103.7° | 82.2° |
| C12 | C4 | C5 | H15 | 173.1° | 60.6° |
| C12 | C4 | C5 | H16 | 66.7° | 59.5° |
| C4 | C12 | O13 | H20 | 72.5° | 53.5° |
| O13 | C12 | C16 | C15 | 96.8° | 96.5° |
| O13 | C12 | C16 | N17 | 162.4° | 156.7° |
| O13 | C12 | C16 | H4 | 32.1° | 44.4° |
| O13 | C12 | C4 | H14 | 28.6° | 11.9° |
| C12 | C16 | N17 | C15 | 89.3° | 89.1° |
| C12 | C16 | C15 | H4 | 128.5° | 137.8° |
| C12 | C16 | N17 | H4 | 165.4° | 158.2° |
| C12 | C16 | N17 | C18 | 156.8° | 166.9° |
| C12 | C16 | C15 | H3 | 127.7° | 138.3° |
| C16 | C12 | C4 | H14 | 105.9° | 114.7° |
| C16 | C12 | O13 | H20 | 70.0° | 180.0° |
| N17 | C15 | C16 | H3 | 107.4° | 107.7° |
| C15 | N17 | C16 | C18 | 113.9° | 104.0° |
| N17 | C15 | C14 | H1 | 55.5° | 156.2° |
| N17 | C15 | C14 | H2 | 177.6° | 81.1° |
| N17 | C15 | C16 | H4 | 106.6° | 108.2° |
| C15 | N17 | C18 | H5 | 180.0° | 4.8° |
| C15 | N17 | C18 | H6 | 60.0° | 124.8° |
| C15 | N17 | C18 | H7 | 60.0° | 115.3° |
| C16 | C15 | C14 | H1 | 119.6° | 93.9° |
| C16 | C15 | C14 | H2 | 118.3° | 143.4° |
| C16 | N17 | C18 | H5 | 110.2° | 64.0° |
| C16 | N17 | C18 | H6 | 129.8° | 56.0° |
| C16 | N17 | C18 | H7 | 9.8° | 176.0° |
| C18 | N17 | C15 | H3 | 4.7° | 9.4° |
| C18 | N17 | C16 | H4 | 8.6° | 8.7° |
| N17 | C18 | H5 | H6 | 120.0° | 120.0° |
| N17 | C18 | H5 | H7 | 120.0° | 120.1° |
| N17 | C18 | H6 | H7 | 120.0° | 120.0° |
| H1 | C14 | C15 | H3 | 103.5° | 47.4° |
| H2 | C14 | C15 | H3 | 18.6° | 75.4° |
| H3 | C15 | C16 | H4 | 0.8° | 0.5° |
| H5 | C18 | H6 | H7 | 120.0° | 120.0° |
| H8 | C21 | H9 | H10 | 120.0° | 120.0° |
| H11 | C25 | H12 | H13 | 119.9° | 120.0° |
| H14 | C4 | C5 | H15 | 65.6° | 176.4° |
| H14 | C4 | C5 | H16 | 54.7° | 63.6° |
