A1E3V
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 | 1.37Å | |
| C6 | C3 | doub | 1.35Å | 1.36Å | |
| C6 | C25 | sing | 1.46Å | 1.48Å | |
| C3 | C2 | sing | 1.49Å | 1.51Å | |
| O26 | C25 | doub | 1.21Å | 1.23Å | |
| O24 | C22 | doub | 1.22Å | 1.21Å | |
| C25 | C9 | sing | 1.50Å | 1.46Å | |
| N23 | C22 | sing | 1.35Å | 1.33Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| C2 | C8 | sing | 1.46Å | 1.47Å | |
| C22 | O21 | sing | 1.35Å | 1.36Å | |
| C9 | C8 | doub | 1.36Å | 1.33Å | |
| C9 | N10 | sing | 1.39Å | 1.35Å | |
| C8 | C19 | sing | 1.52Å | 1.52Å | |
| O21 | C20 | sing | 1.45Å | 1.45Å | |
| N10 | C11 | sing | 1.47Å | 1.47Å | |
| N10 | C16 | sing | 1.49Å | 1.47Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | O17 | sing | 1.43Å | 1.40Å | |
| C16 | C13 | sing | 1.54Å | 1.53Å | |
| C12 | N14 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.55Å | 1.48Å | |
| N14 | C13 | sing | 1.47Å | 1.45Å | |
| N14 | C15 | sing | 1.47Å | 1.49Å | |
| 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 | H21 | sing | 0.97Å | 1.00Å | |
| N23 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C3 | 123.4° | 119.9° |
| C7 | C6 | C25 | 117.3° | 119.9° |
| C6 | C7 | H17 | 109.5° | 109.4° |
| C6 | C7 | H18 | 109.5° | 109.5° |
| C6 | C7 | H19 | 109.5° | 109.5° |
| C5 | O4 | C3 | 118.6° | 117.0° |
| O4 | C5 | H14 | 109.5° | 109.5° |
| O4 | C5 | H15 | 109.5° | 109.5° |
| O4 | C5 | H16 | 109.5° | 109.5° |
| O4 | C3 | C6 | 119.1° | 120.1° |
| O4 | C3 | C2 | 117.7° | 120.2° |
| C3 | C6 | C25 | 119.2° | 120.2° |
| C6 | C3 | C2 | 123.2° | 119.7° |
| C6 | C25 | O26 | 121.2° | 119.8° |
| C6 | C25 | C9 | 115.9° | 120.4° |
| C3 | C2 | O1 | 121.6° | 119.9° |
| C3 | C2 | C8 | 116.6° | 120.2° |
| O26 | C25 | C9 | 122.9° | 119.8° |
| O24 | C22 | N23 | 125.8° | 120.0° |
| O24 | C22 | O21 | 123.3° | 120.0° |
| C25 | C9 | C8 | 126.8° | 118.8° |
| C25 | C9 | N10 | 125.1° | 129.1° |
| N23 | C22 | O21 | 110.9° | 120.0° |
| C22 | N23 | H21 | 120.0° | 120.0° |
| C22 | N23 | H22 | 120.0° | 120.0° |
| O1 | C2 | C8 | 121.8° | 119.9° |
| C2 | C8 | C9 | 118.2° | 120.6° |
| C2 | C8 | C19 | 131.0° | 130.6° |
| C22 | O21 | C20 | 116.6° | 117.0° |
| C8 | C9 | N10 | 108.0° | 111.9° |
| C9 | C8 | C19 | 110.8° | 108.9° |
| C9 | N10 | C11 | 133.1° | 148.5° |
| C9 | N10 | C16 | 112.3° | 107.9° |
| C8 | C19 | C20 | 114.4° | 110.7° |
| C8 | C19 | C16 | 100.7° | 103.5° |
| C8 | C19 | H11 | 107.9° | 110.6° |
| O21 | C20 | C19 | 110.4° | 109.5° |
| O21 | C20 | H12 | 109.2° | 109.5° |
| O21 | C20 | H13 | 109.2° | 109.4° |
| C11 | N10 | C16 | 114.5° | 103.6° |
| N10 | C11 | C12 | 103.3° | 104.0° |
| N10 | C11 | H1 | 111.0° | 110.5° |
| N10 | C11 | H2 | 111.0° | 110.6° |
| N10 | C16 | C19 | 99.0° | 103.7° |
| N10 | C16 | O17 | 116.5° | 113.0° |
| N10 | C16 | C13 | 103.1° | 103.9° |
| C11 | C12 | N14 | 120.2° | 117.6° |
| C11 | C12 | C13 | 109.3° | 104.8° |
| C12 | C11 | H1 | 111.0° | 110.5° |
| C12 | C11 | H2 | 111.0° | 110.5° |
| C11 | C12 | H3 | 117.4° | 118.0° |
| C20 | C19 | C16 | 117.9° | 110.6° |
| C20 | C19 | H11 | 107.8° | 110.6° |
| C19 | C20 | H12 | 109.2° | 109.5° |
| C19 | C20 | H13 | 109.2° | 109.4° |
| C19 | C16 | O17 | 96.5° | 112.0° |
| C19 | C16 | C13 | 132.2° | 111.6° |
| C16 | C19 | H11 | 107.6° | 110.6° |
| O17 | C16 | C13 | 110.2° | 112.0° |
| C16 | O17 | C18 | 118.1° | 114.0° |
| C16 | C13 | C12 | 107.8° | 104.5° |
| C16 | C13 | N14 | 130.3° | 119.1° |
| C16 | C13 | H4 | 113.5° | 117.8° |
| N14 | C12 | C13 | 59.0° | 58.2° |
| C12 | N14 | C13 | 61.1° | 63.6° |
| C12 | N14 | C15 | 119.2° | 111.0° |
| N14 | C12 | H3 | 118.5° | 120.0° |
| C12 | C13 | N14 | 59.9° | 58.3° |
| C13 | C12 | H3 | 118.1° | 123.5° |
| C12 | C13 | H4 | 114.4° | 122.3° |
| C13 | N14 | C15 | 112.0° | 111.0° |
| N14 | C13 | H4 | 115.0° | 119.7° |
| N14 | C15 | H5 | 109.5° | 109.5° |
| N14 | C15 | H6 | 109.4° | 109.5° |
| N14 | C15 | H7 | 109.5° | 109.5° |
| O17 | C18 | H8 | 109.5° | 109.5° |
| O17 | C18 | H9 | 109.5° | 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° | 109.4° |
| H6 | C15 | H7 | 109.4° | 109.4° |
| H8 | C18 | H9 | 109.5° | 109.4° |
| H8 | C18 | H10 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H14 | C5 | H15 | 109.4° | 109.5° |
| H14 | C5 | H16 | 109.5° | 109.5° |
| H15 | C5 | H16 | 109.5° | 109.5° |
| H17 | C7 | H18 | 109.5° | 109.5° |
| H17 | C7 | H19 | 109.5° | 109.5° |
| H18 | C7 | H19 | 109.4° | 109.5° |
| H21 | N23 | H22 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C3 | O4 | 0.9° | 0.6° |
| C7 | C6 | C3 | C25 | 179.6° | 179.9° |
| C7 | C6 | C3 | C2 | 179.5° | 179.5° |
| C7 | C6 | C25 | O26 | 1.0° | 0.9° |
| C7 | C6 | C25 | C9 | 178.7° | 179.1° |
| 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 | 103.7° | 113.9° |
| C5 | O4 | C3 | C2 | 76.7° | 65.9° |
| O4 | C5 | H14 | H15 | 120.0° | 120.0° |
| O4 | C5 | H14 | H16 | 120.0° | 120.0° |
| O4 | C5 | H15 | H16 | 120.0° | 120.0° |
| O4 | C3 | C6 | C2 | 179.6° | 179.9° |
| O4 | C3 | C6 | C25 | 179.5° | 179.5° |
| O4 | C3 | C2 | O1 | 0.3° | 0.2° |
| O4 | C3 | C2 | C8 | 180.0° | 179.9° |
| C3 | O4 | C5 | H14 | 180.0° | 54.7° |
| C3 | O4 | C5 | H15 | 60.0° | 65.2° |
| C3 | O4 | C5 | H16 | 60.0° | 174.8° |
| C3 | C6 | C25 | O26 | 179.4° | 179.0° |
| C3 | C6 | C25 | C9 | 0.9° | 1.0° |
| C6 | C3 | C2 | O1 | 179.3° | 179.9° |
| C6 | C3 | C2 | C8 | 0.4° | 0.0° |
| C3 | C6 | C7 | H17 | 180.0° | 5.1° |
| C3 | C6 | C7 | H18 | 60.0° | 125.1° |
| C3 | C6 | C7 | H19 | 60.0° | 114.9° |
| C25 | C6 | C3 | C2 | 0.1° | 0.4° |
| C6 | C25 | O26 | C9 | 179.7° | 180.0° |
| C6 | C25 | C9 | C8 | 1.3° | 2.9° |
| C6 | C25 | C9 | N10 | 174.1° | 172.1° |
| C25 | C6 | C7 | H17 | 0.4° | 174.8° |
| C25 | C6 | C7 | H18 | 120.4° | 54.8° |
| C25 | C6 | C7 | H19 | 119.6° | 65.2° |
| C3 | C2 | O1 | C8 | 179.7° | 179.9° |
| C3 | C2 | C8 | C9 | 0.1° | 2.0° |
| C3 | C2 | C8 | C19 | 178.1° | 176.3° |
| O26 | C25 | C9 | C8 | 179.0° | 177.0° |
| O26 | C25 | C9 | N10 | 5.6° | 7.9° |
| O24 | C22 | N23 | O21 | 179.3° | 179.9° |
| O24 | C22 | O21 | C20 | 1.1° | 0.1° |
| O24 | C22 | N23 | H21 | 0.0° | 180.0° |
| O24 | C22 | N23 | H22 | 180.0° | 0.0° |
| C25 | C9 | C8 | C2 | 0.8° | 3.3° |
| C25 | C9 | C8 | N10 | 176.1° | 175.8° |
| C25 | C9 | C8 | C19 | 179.4° | 175.3° |
| C25 | C9 | N10 | C11 | 24.9° | 13.4° |
| C25 | C9 | N10 | C16 | 158.6° | 165.7° |
| N23 | C22 | O21 | C20 | 179.5° | 180.0° |
| C22 | N23 | H21 | H22 | 180.0° | 180.0° |
| O1 | C2 | C8 | C9 | 179.7° | 178.1° |
| O1 | C2 | C8 | C19 | 2.1° | 3.6° |
| C2 | C8 | C9 | C19 | 178.5° | 178.7° |
| C2 | C8 | C9 | N10 | 175.3° | 172.5° |
| C2 | C8 | C19 | C20 | 75.0° | 67.4° |
| C2 | C8 | C19 | C16 | 157.6° | 174.0° |
| C2 | C8 | C19 | H11 | 45.0° | 55.5° |
| C22 | O21 | C20 | C19 | 103.9° | 180.0° |
| C22 | O21 | C20 | H12 | 16.2° | 60.0° |
| C22 | O21 | C20 | H13 | 135.9° | 60.0° |
| O21 | C22 | N23 | H21 | 179.3° | 0.0° |
| O21 | C22 | N23 | H22 | 0.7° | 180.0° |
| C8 | C9 | N10 | C11 | 159.0° | 161.9° |
| C8 | C9 | N10 | C16 | 17.6° | 19.0° |
| C9 | C8 | C19 | C20 | 106.7° | 114.1° |
| C9 | C8 | C19 | C16 | 20.7° | 4.5° |
| C9 | C8 | C19 | H11 | 133.3° | 123.0° |
| N10 | C9 | C8 | C19 | 3.3° | 8.8° |
| C9 | N10 | C11 | C16 | 176.5° | 179.2° |
| C9 | N10 | C11 | C12 | 173.2° | 139.2° |
| C9 | N10 | C16 | C19 | 29.3° | 20.5° |
| C9 | N10 | C16 | O17 | 72.6° | 101.0° |
| C9 | N10 | C16 | C13 | 166.6° | 137.3° |
| C9 | N10 | C11 | H1 | 54.2° | 102.2° |
| C9 | N10 | C11 | H2 | 67.8° | 20.4° |
| C8 | C19 | C20 | O21 | 74.7° | 70.8° |
| C8 | C19 | C16 | N10 | 27.5° | 14.7° |
| C8 | C19 | C20 | C16 | 118.0° | 114.2° |
| C8 | C19 | C20 | H11 | 120.0° | 123.0° |
| C8 | C19 | C16 | H11 | 112.8° | 118.5° |
| C8 | C19 | C16 | O17 | 90.7° | 107.4° |
| C8 | C19 | C16 | C13 | 144.5° | 126.0° |
| C8 | C19 | C20 | H12 | 45.5° | 49.2° |
| C8 | C19 | C20 | H13 | 165.2° | 169.2° |
| O21 | C20 | C19 | H12 | 120.1° | 120.0° |
| O21 | C20 | C19 | H13 | 120.1° | 119.9° |
| O21 | C20 | C19 | C16 | 43.4° | 175.0° |
| O21 | C20 | C19 | H11 | 165.3° | 52.1° |
| O21 | C20 | H12 | H13 | 119.6° | 119.9° |
| N10 | C11 | C12 | H1 | 119.0° | 118.6° |
| N10 | C11 | C12 | H2 | 119.0° | 118.8° |
| C11 | N10 | C16 | C19 | 147.9° | 160.0° |
| C11 | N10 | C16 | O17 | 110.2° | 78.5° |
| C11 | N10 | C16 | C13 | 10.6° | 43.2° |
| N10 | C11 | C12 | N14 | 70.6° | 37.5° |
| N10 | C11 | C12 | C13 | 5.9° | 24.0° |
| N10 | C11 | H1 | H2 | 122.9° | 122.7° |
| N10 | C11 | C12 | H3 | 132.1° | 166.0° |
| C16 | N10 | C11 | C12 | 3.3° | 41.7° |
| N10 | C16 | C19 | C20 | 97.6° | 103.9° |
| N10 | C16 | C19 | O17 | 118.2° | 122.2° |
| N10 | C16 | C19 | C13 | 117.0° | 111.2° |
| N10 | C16 | O17 | C13 | 117.0° | 116.9° |
| N10 | C16 | C13 | C12 | 13.7° | 27.1° |
| N10 | C16 | C13 | N14 | 51.5° | 34.4° |
| N10 | C16 | O17 | C18 | 133.0° | 63.1° |
| C16 | N10 | C11 | H1 | 122.3° | 76.9° |
| C16 | N10 | C11 | H2 | 115.7° | 160.4° |
| N10 | C16 | C13 | H4 | 141.5° | 166.4° |
| N10 | C16 | C19 | H11 | 140.3° | 133.3° |
| C11 | C12 | C13 | C16 | 12.6° | 2.0° |
| C11 | C12 | N14 | C13 | 95.6° | 90.9° |
| C11 | C12 | N14 | H3 | 157.0° | 156.0° |
| C11 | C12 | C13 | H3 | 137.7° | 139.3° |
| C11 | C12 | N14 | C15 | 163.9° | 165.3° |
| C12 | C11 | H1 | H2 | 122.9° | 122.6° |
| C11 | C12 | C13 | H4 | 139.9° | 139.0° |
| C20 | C19 | C16 | H11 | 122.0° | 122.8° |
| C20 | C19 | C16 | O17 | 144.2° | 133.9° |
| C20 | C19 | C16 | C13 | 19.4° | 7.3° |
| C19 | C20 | H12 | H13 | 119.6° | 120.0° |
| C19 | C16 | O17 | C13 | 139.6° | 126.4° |
| C19 | C16 | C13 | C12 | 129.0° | 138.2° |
| C19 | C16 | C13 | N14 | 63.8° | 76.8° |
| C19 | C16 | O17 | C18 | 123.6° | 53.6° |
| C19 | C16 | C13 | H4 | 103.2° | 82.4° |
| C16 | C19 | C20 | H12 | 163.5° | 65.0° |
| C16 | C19 | C20 | H13 | 76.8° | 55.1° |
| O17 | C16 | C13 | C12 | 111.3° | 95.2° |
| O17 | C16 | C13 | N14 | 176.6° | 156.7° |
| O17 | C16 | C13 | H4 | 16.5° | 44.1° |
| C16 | O17 | C18 | H8 | 180.0° | 59.9° |
| C16 | O17 | C18 | H9 | 60.0° | 60.0° |
| C16 | O17 | C18 | H10 | 60.0° | 180.0° |
| O17 | C16 | C19 | H11 | 22.1° | 11.1° |
| C16 | C13 | N14 | C12 | 88.4° | 89.5° |
| C16 | C13 | C12 | H4 | 127.3° | 137.1° |
| C16 | C13 | N14 | H4 | 166.8° | 158.8° |
| C16 | C13 | N14 | C15 | 159.4° | 166.7° |
| C13 | C16 | O17 | C18 | 16.0° | 180.0° |
| C16 | C13 | C12 | H3 | 125.1° | 137.3° |
| C13 | C16 | C19 | H11 | 102.7° | 115.5° |
| N14 | C12 | C13 | H3 | 108.0° | 107.1° |
| C12 | N14 | C13 | C15 | 112.2° | 103.7° |
| N14 | C12 | C11 | H1 | 48.4° | 156.1° |
| N14 | C12 | C11 | H2 | 170.4° | 81.3° |
| N14 | C12 | C13 | H4 | 105.8° | 107.4° |
| C12 | N14 | C15 | H5 | 180.0° | 4.8° |
| C12 | N14 | C15 | H6 | 60.0° | 124.8° |
| C12 | N14 | C15 | H7 | 60.0° | 115.2° |
| C13 | C12 | C11 | H1 | 113.1° | 94.6° |
| C13 | C12 | C11 | H2 | 124.9° | 142.8° |
| C13 | N14 | C15 | H5 | 111.7° | 63.9° |
| C13 | N14 | C15 | H6 | 128.2° | 56.1° |
| C13 | N14 | C15 | H7 | 8.3° | 176.1° |
| C15 | N14 | C12 | H3 | 6.9° | 9.3° |
| C15 | N14 | C13 | H4 | 7.3° | 7.9° |
| N14 | C15 | H5 | H6 | 120.0° | 120.1° |
| N14 | C15 | H5 | H7 | 120.0° | 120.0° |
| N14 | C15 | H6 | H7 | 120.0° | 120.0° |
| 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 | 108.8° | 47.4° |
| H2 | C11 | C12 | H3 | 13.2° | 75.2° |
| H3 | C12 | C13 | H4 | 2.2° | 0.2° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H8 | C18 | H9 | H10 | 120.0° | 120.0° |
| H11 | C19 | C20 | H12 | 74.5° | 172.1° |
| H11 | C19 | C20 | H13 | 45.2° | 67.8° |
| H14 | C5 | H15 | H16 | 120.0° | 120.0° |
| H17 | C7 | H18 | H19 | 120.0° | 120.0° |
