A1E30
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C10 | doub | 1.22Å | 1.22Å | |
| C10 | N11 | sing | 1.35Å | 1.33Å | |
| C10 | O9 | sing | 1.35Å | 1.35Å | |
| C22 | O21 | sing | 1.43Å | 1.45Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C8 | O9 | sing | 1.45Å | 1.44Å | |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| O21 | C20 | sing | 1.35Å | 1.37Å | |
| C2 | C20 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | sing | 1.48Å | 1.46Å | |
| C20 | C23 | doub | 1.35Å | 1.36Å | |
| C7 | C3 | sing | 1.41Å | 1.44Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| O16 | C15 | sing | 1.43Å | 1.42Å | |
| C6 | C15 | sing | 1.52Å | 1.50Å | |
| C6 | N5 | sing | 1.35Å | 1.36Å | Aromatic |
| C23 | C26 | sing | 1.51Å | 1.50Å | |
| C23 | C24 | sing | 1.47Å | 1.49Å | |
| C4 | C24 | sing | 1.47Å | 1.50Å | |
| C4 | N5 | sing | 1.37Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.55Å | 1.53Å | |
| C24 | O25 | doub | 1.22Å | 1.23Å | |
| N5 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.54Å | 1.52Å | |
| C14 | N17 | sing | 1.47Å | 1.51Å | |
| C18 | N17 | sing | 1.47Å | 1.49Å | |
| N17 | C19 | sing | 1.47Å | 1.49Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| N11 | H19 | sing | 0.97Å | 1.00Å | |
| N11 | H20 | sing | 0.97Å | 1.00Å | |
| O16 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C10 | N11 | 125.8° | 120.0° |
| O12 | C10 | O9 | 122.9° | 120.0° |
| N11 | C10 | O9 | 111.3° | 120.0° |
| C10 | N11 | H19 | 120.0° | 120.0° |
| C10 | N11 | H20 | 120.0° | 120.0° |
| C10 | O9 | C8 | 112.0° | 117.0° |
| C22 | O21 | C20 | 118.1° | 117.0° |
| O21 | C22 | H7 | 109.5° | 109.5° |
| O21 | C22 | H8 | 109.5° | 109.5° |
| O21 | C22 | H9 | 109.5° | 109.5° |
| O1 | C2 | C20 | 121.0° | 120.3° |
| O1 | C2 | C3 | 122.0° | 120.2° |
| O9 | C8 | C7 | 108.2° | 109.5° |
| O9 | C8 | H1 | 109.8° | 109.5° |
| O9 | C8 | H2 | 109.8° | 109.5° |
| C8 | C7 | C3 | 127.0° | 126.3° |
| C8 | C7 | C6 | 126.0° | 126.3° |
| C7 | C8 | H1 | 109.8° | 109.4° |
| C7 | C8 | H2 | 109.8° | 109.4° |
| O21 | C20 | C2 | 117.3° | 119.8° |
| O21 | C20 | C23 | 119.2° | 119.8° |
| C20 | C2 | C3 | 117.0° | 119.5° |
| C2 | C20 | C23 | 123.5° | 120.4° |
| C2 | C3 | C7 | 132.1° | 133.5° |
| C2 | C3 | C4 | 120.8° | 119.7° |
| C20 | C23 | C26 | 123.2° | 119.7° |
| C20 | C23 | C24 | 119.8° | 120.7° |
| C3 | C7 | C6 | 106.9° | 107.5° |
| C7 | C3 | C4 | 107.1° | 106.9° |
| C7 | C6 | C15 | 140.6° | 140.8° |
| C7 | C6 | N5 | 110.4° | 109.1° |
| C3 | C4 | C24 | 121.5° | 119.7° |
| C3 | C4 | N5 | 107.0° | 107.7° |
| O16 | C15 | C6 | 110.8° | 110.5° |
| O16 | C15 | C14 | 110.9° | 110.5° |
| O16 | C15 | H6 | 111.9° | 110.6° |
| C15 | O16 | H22 | 109.5° | 114.0° |
| C15 | C6 | N5 | 109.0° | 110.0° |
| C6 | C15 | C14 | 102.1° | 104.2° |
| C6 | C15 | H6 | 110.6° | 110.4° |
| C6 | N5 | C4 | 108.6° | 108.9° |
| C6 | N5 | C13 | 113.0° | 110.8° |
| C26 | C23 | C24 | 117.0° | 119.7° |
| C23 | C26 | H16 | 109.5° | 109.5° |
| C23 | C26 | H17 | 109.4° | 109.5° |
| C23 | C26 | H18 | 109.4° | 109.5° |
| C23 | C24 | C4 | 117.2° | 120.1° |
| C23 | C24 | O25 | 120.6° | 120.0° |
| C24 | C4 | N5 | 131.4° | 132.6° |
| C4 | C24 | O25 | 122.1° | 119.9° |
| C4 | N5 | C13 | 138.4° | 140.3° |
| C15 | C14 | C13 | 104.9° | 102.0° |
| C15 | C14 | N17 | 111.6° | 110.8° |
| C15 | C14 | H5 | 108.7° | 110.9° |
| C14 | C15 | H6 | 110.2° | 110.5° |
| N5 | C13 | C14 | 101.3° | 105.8° |
| N5 | C13 | H3 | 111.5° | 110.8° |
| N5 | C13 | H4 | 111.5° | 109.7° |
| C13 | C14 | N17 | 113.7° | 110.9° |
| C14 | C13 | H3 | 111.5° | 110.1° |
| C14 | C13 | H4 | 111.5° | 110.2° |
| C13 | C14 | H5 | 108.8° | 111.0° |
| C14 | N17 | C18 | 113.3° | 111.0° |
| C14 | N17 | C19 | 113.0° | 111.0° |
| N17 | C14 | H5 | 108.9° | 110.9° |
| C18 | N17 | C19 | 110.7° | 111.0° |
| N17 | C18 | H10 | 109.5° | 109.5° |
| N17 | C18 | H11 | 109.4° | 109.5° |
| N17 | C18 | H12 | 109.5° | 109.4° |
| N17 | C19 | H13 | 109.5° | 109.5° |
| N17 | C19 | H14 | 109.5° | 109.5° |
| N17 | C19 | H15 | 109.5° | 109.5° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 110.2° |
| H7 | C22 | H8 | 109.4° | 109.5° |
| H7 | C22 | H9 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.4° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H10 | C18 | H12 | 109.4° | 109.4° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.4° |
| H16 | C26 | H17 | 109.5° | 109.5° |
| H16 | C26 | H18 | 109.5° | 109.5° |
| H17 | C26 | H18 | 109.5° | 109.4° |
| H19 | N11 | H20 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C10 | N11 | O9 | 179.4° | 179.9° |
| O12 | C10 | O9 | C8 | 1.2° | 0.1° |
| O12 | C10 | N11 | H19 | 0.0° | 179.9° |
| O12 | C10 | N11 | H20 | 180.0° | 0.0° |
| N11 | C10 | O9 | C8 | 179.3° | 180.0° |
| C10 | N11 | H19 | H20 | 180.0° | 180.0° |
| C10 | O9 | C8 | C7 | 169.7° | 180.0° |
| C10 | O9 | C8 | H1 | 49.8° | 60.0° |
| C10 | O9 | C8 | H2 | 70.5° | 60.1° |
| O9 | C10 | N11 | H19 | 179.5° | 0.0° |
| O9 | C10 | N11 | H20 | 0.6° | 180.0° |
| C22 | O21 | C20 | C2 | 73.5° | 66.1° |
| C22 | O21 | C20 | C23 | 106.7° | 114.0° |
| O21 | C22 | H7 | H8 | 120.0° | 120.0° |
| O21 | C22 | H7 | H9 | 120.0° | 120.0° |
| O21 | C22 | H8 | H9 | 120.0° | 120.0° |
| O1 | C2 | C20 | O21 | 4.1° | 0.0° |
| O1 | C2 | C20 | C3 | 178.0° | 179.8° |
| O1 | C2 | C20 | C23 | 175.7° | 180.0° |
| O1 | C2 | C3 | C7 | 2.6° | 0.0° |
| O1 | C2 | C3 | C4 | 174.1° | 179.7° |
| O9 | C8 | C7 | H1 | 119.8° | 120.0° |
| O9 | C8 | C7 | H2 | 119.8° | 120.0° |
| O9 | C8 | C7 | C3 | 95.3° | 90.0° |
| O9 | C8 | C7 | C6 | 88.8° | 90.0° |
| O9 | C8 | H1 | H2 | 120.6° | 120.1° |
| C8 | C7 | C3 | C2 | 6.2° | 0.1° |
| C8 | C7 | C3 | C6 | 176.5° | 180.0° |
| C8 | C7 | C3 | C4 | 176.7° | 179.6° |
| C8 | C7 | C6 | C15 | 2.2° | 0.2° |
| C8 | C7 | C6 | N5 | 176.8° | 179.2° |
| C7 | C8 | H1 | H2 | 120.6° | 119.9° |
| O21 | C20 | C2 | C23 | 179.8° | 180.0° |
| O21 | C20 | C2 | C3 | 177.9° | 179.7° |
| O21 | C20 | C23 | C26 | 1.4° | 0.0° |
| O21 | C20 | C23 | C24 | 178.4° | 180.0° |
| C20 | O21 | C22 | H7 | 180.0° | 174.7° |
| C20 | O21 | C22 | H8 | 60.0° | 54.7° |
| C20 | O21 | C22 | H9 | 60.0° | 65.2° |
| C20 | C2 | C3 | C7 | 179.4° | 179.7° |
| C20 | C2 | C3 | C4 | 3.8° | 0.5° |
| C2 | C20 | C23 | C26 | 178.3° | 180.0° |
| C2 | C20 | C23 | C24 | 1.8° | 0.0° |
| C3 | C2 | C20 | C23 | 2.3° | 0.2° |
| C2 | C3 | C7 | C4 | 177.1° | 179.8° |
| C2 | C3 | C7 | C6 | 177.3° | 179.9° |
| C2 | C3 | C4 | C24 | 5.0° | 0.5° |
| C2 | C3 | C4 | N5 | 177.6° | 179.6° |
| C20 | C23 | C26 | C24 | 179.9° | 180.0° |
| C20 | C23 | C24 | C4 | 2.7° | 0.0° |
| C20 | C23 | C24 | O25 | 175.1° | 179.7° |
| C20 | C23 | C26 | H16 | 180.0° | 5.1° |
| C20 | C23 | C26 | H17 | 60.0° | 125.2° |
| C20 | C23 | C26 | H18 | 60.0° | 114.9° |
| C3 | C7 | C6 | C15 | 178.8° | 179.8° |
| C3 | C7 | C6 | N5 | 0.3° | 0.8° |
| C7 | C3 | C4 | C24 | 177.5° | 179.7° |
| C7 | C3 | C4 | N5 | 0.1° | 0.2° |
| C3 | C7 | C8 | H1 | 24.5° | 150.0° |
| C3 | C7 | C8 | H2 | 144.9° | 30.0° |
| C6 | C7 | C3 | C4 | 0.2° | 0.3° |
| C7 | C6 | C15 | O16 | 44.3° | 45.7° |
| C7 | C6 | C15 | N5 | 179.0° | 179.0° |
| C7 | C6 | N5 | C4 | 0.2° | 0.9° |
| C7 | C6 | C15 | C14 | 162.5° | 164.3° |
| C7 | C6 | N5 | C13 | 177.9° | 179.5° |
| C6 | C7 | C8 | H1 | 151.4° | 30.1° |
| C6 | C7 | C8 | H2 | 31.0° | 150.0° |
| C7 | C6 | C15 | H6 | 80.3° | 77.0° |
| C3 | C4 | N5 | C6 | 0.1° | 0.7° |
| C3 | C4 | C24 | C23 | 4.3° | 0.2° |
| C3 | C4 | C24 | N5 | 176.7° | 179.9° |
| C3 | C4 | C24 | O25 | 173.4° | 180.0° |
| C3 | C4 | N5 | C13 | 177.3° | 179.9° |
| O16 | C15 | C6 | C14 | 118.1° | 118.7° |
| O16 | C15 | C6 | H6 | 124.6° | 122.7° |
| O16 | C15 | C6 | N5 | 134.7° | 135.3° |
| O16 | C15 | C14 | H6 | 124.4° | 122.7° |
| O16 | C15 | C14 | C13 | 146.9° | 143.7° |
| O16 | C15 | C14 | N17 | 89.5° | 98.1° |
| O16 | C15 | C14 | H5 | 30.6° | 25.5° |
| C15 | C6 | N5 | C4 | 179.1° | 179.7° |
| C6 | C15 | C14 | H6 | 117.5° | 118.6° |
| C15 | C6 | N5 | C13 | 2.8° | 0.2° |
| C6 | C15 | C14 | C13 | 28.8° | 25.0° |
| C6 | C15 | C14 | N17 | 152.4° | 143.2° |
| C6 | C15 | C14 | H5 | 87.4° | 93.3° |
| C6 | C15 | O16 | H22 | 180.0° | 61.4° |
| C6 | N5 | C4 | C24 | 177.0° | 179.2° |
| C6 | N5 | C4 | C13 | 177.4° | 179.4° |
| N5 | C6 | C15 | C14 | 16.6° | 16.6° |
| C6 | N5 | C13 | C14 | 20.9° | 16.6° |
| C6 | N5 | C13 | H3 | 97.7° | 135.9° |
| C6 | N5 | C13 | H4 | 139.6° | 102.3° |
| N5 | C6 | C15 | H6 | 100.7° | 102.0° |
| C26 | C23 | C24 | C4 | 177.5° | 180.0° |
| C26 | C23 | C24 | O25 | 4.8° | 0.3° |
| C23 | C26 | H16 | H17 | 120.0° | 120.0° |
| C23 | C26 | H16 | H18 | 120.0° | 120.0° |
| C23 | C26 | H17 | H18 | 120.0° | 120.0° |
| C23 | C24 | C4 | O25 | 177.7° | 179.8° |
| C23 | C24 | C4 | N5 | 179.0° | 179.9° |
| C24 | C23 | C26 | H16 | 0.1° | 174.9° |
| C24 | C23 | C26 | H17 | 120.1° | 54.9° |
| C24 | C23 | C26 | H18 | 119.8° | 65.1° |
| C24 | C4 | N5 | C13 | 5.7° | 0.2° |
| N5 | C4 | C24 | O25 | 3.3° | 0.1° |
| C4 | N5 | C13 | C14 | 161.8° | 162.8° |
| C4 | N5 | C13 | H3 | 79.6° | 43.5° |
| C4 | N5 | C13 | H4 | 43.1° | 78.4° |
| C15 | C14 | C13 | N5 | 30.0° | 25.4° |
| C15 | C14 | C13 | N17 | 122.2° | 118.1° |
| C15 | C14 | C13 | H5 | 116.2° | 118.2° |
| C15 | C14 | N17 | H5 | 120.0° | 123.6° |
| C15 | C14 | N17 | C18 | 13.5° | 174.1° |
| C15 | C14 | N17 | C19 | 140.5° | 62.0° |
| C15 | C14 | C13 | H3 | 88.6° | 145.1° |
| C15 | C14 | C13 | H4 | 148.7° | 93.1° |
| C14 | C15 | O16 | H22 | 67.3° | 176.2° |
| N5 | C13 | C14 | H3 | 118.7° | 119.7° |
| N5 | C13 | C14 | H4 | 118.7° | 118.5° |
| N5 | C13 | C14 | N17 | 152.2° | 143.4° |
| N5 | C13 | H3 | H4 | 123.8° | 121.5° |
| N5 | C13 | C14 | H5 | 86.2° | 92.8° |
| C13 | C14 | N17 | H5 | 121.5° | 123.8° |
| C13 | C14 | N17 | C18 | 132.0° | 61.5° |
| C13 | C14 | N17 | C19 | 101.1° | 174.5° |
| C14 | C13 | H3 | H4 | 123.8° | 121.8° |
| C13 | C14 | C15 | H6 | 88.7° | 93.6° |
| C14 | N17 | C18 | C19 | 128.2° | 123.9° |
| N17 | C14 | C13 | H3 | 33.6° | 96.8° |
| N17 | C14 | C13 | H4 | 89.1° | 25.0° |
| N17 | C14 | C15 | H6 | 34.9° | 24.5° |
| C14 | N17 | C18 | H10 | 180.0° | 59.9° |
| C14 | N17 | C18 | H11 | 60.0° | 180.0° |
| C14 | N17 | C18 | H12 | 60.0° | 60.0° |
| C14 | N17 | C19 | H13 | 180.0° | 60.0° |
| C14 | N17 | C19 | H14 | 60.0° | 179.9° |
| C14 | N17 | C19 | H15 | 60.0° | 60.0° |
| C18 | N17 | C14 | H5 | 106.5° | 62.3° |
| N17 | C18 | H10 | H11 | 120.0° | 120.1° |
| N17 | C18 | H10 | H12 | 120.0° | 120.0° |
| N17 | C18 | H11 | H12 | 120.0° | 120.0° |
| C18 | N17 | C19 | H13 | 51.7° | 176.0° |
| C18 | N17 | C19 | H14 | 171.7° | 56.0° |
| C18 | N17 | C19 | H15 | 68.3° | 63.9° |
| C19 | N17 | C14 | H5 | 20.5° | 61.7° |
| C19 | N17 | C18 | H10 | 51.9° | 64.0° |
| C19 | N17 | C18 | H11 | 68.2° | 56.1° |
| C19 | N17 | C18 | H12 | 171.8° | 176.1° |
| N17 | C19 | H13 | H14 | 120.0° | 120.0° |
| N17 | C19 | H13 | H15 | 120.0° | 120.1° |
| N17 | C19 | H14 | H15 | 120.0° | 120.0° |
| H3 | C13 | C14 | H5 | 155.2° | 26.9° |
| H4 | C13 | C14 | H5 | 32.5° | 148.7° |
| H5 | C14 | C15 | H6 | 155.0° | 148.1° |
| H6 | C15 | O16 | H22 | 56.1° | 61.2° |
| H7 | C22 | H8 | H9 | 120.0° | 120.0° |
| H10 | C18 | H11 | H12 | 120.0° | 120.0° |
| H13 | C19 | H14 | H15 | 120.0° | 120.0° |
| H16 | C26 | H17 | H18 | 120.0° | 120.0° |
