45E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| O28 | C29 | sing | 1.43Å | 1.43Å | |
| O28 | C27 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C27 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.49Å | |
| O9 | C8 | doub | 1.22Å | 1.22Å | |
| C8 | N10 | sing | 1.35Å | 1.36Å | |
| N10 | C15 | sing | 1.46Å | 1.46Å | |
| N10 | C11 | sing | 1.47Å | 1.44Å | |
| C15 | C14 | sing | 1.53Å | 1.56Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C14 | N13 | sing | 1.47Å | 1.45Å | |
| C12 | N13 | sing | 1.47Å | 1.47Å | |
| N13 | C16 | sing | 1.35Å | 1.35Å | |
| C16 | O17 | doub | 1.21Å | 1.23Å | |
| C16 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | O19 | sing | 1.43Å | 1.43Å | |
| O19 | C20 | sing | 1.36Å | 1.36Å | |
| C20 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C24 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | H4 | sing | 1.09Å | 1.10Å | |
| C25 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 119.0° | 117.0° |
| O2 | C1 | H24 | 109.5° | 109.5° |
| O2 | C1 | H25 | 109.4° | 109.5° |
| O2 | C1 | H26 | 109.5° | 109.5° |
| O2 | C3 | C4 | 122.6° | 120.0° |
| O2 | C3 | C27 | 116.4° | 120.0° |
| C29 | O28 | C27 | 123.2° | 117.0° |
| O28 | C29 | H21 | 109.5° | 109.5° |
| O28 | C29 | H22 | 109.5° | 109.5° |
| O28 | C29 | H23 | 109.5° | 109.5° |
| O28 | C27 | C3 | 118.5° | 120.2° |
| O28 | C27 | C7 | 121.6° | 120.1° |
| C4 | C3 | C27 | 120.9° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.4° |
| C3 | C4 | H20 | 120.2° | 119.9° |
| C3 | C27 | C7 | 119.9° | 119.7° |
| C4 | C5 | C6 | 119.3° | 120.3° |
| C4 | C5 | H19 | 120.4° | 119.9° |
| C5 | C4 | H20 | 120.2° | 119.8° |
| C27 | C7 | C6 | 120.8° | 119.6° |
| C27 | C7 | C8 | 118.5° | 120.2° |
| C5 | C6 | C7 | 119.5° | 120.0° |
| C5 | C6 | H18 | 120.2° | 120.0° |
| C6 | C5 | H19 | 120.4° | 119.8° |
| C6 | C7 | C8 | 120.6° | 120.2° |
| C7 | C6 | H18 | 120.2° | 119.9° |
| C7 | C8 | O9 | 112.2° | 120.0° |
| C7 | C8 | N10 | 122.6° | 120.0° |
| O9 | C8 | N10 | 125.2° | 120.0° |
| C8 | N10 | C15 | 124.9° | 120.6° |
| C8 | N10 | C11 | 123.9° | 120.7° |
| C15 | N10 | C11 | 111.1° | 118.7° |
| N10 | C15 | C14 | 106.6° | 108.7° |
| N10 | C15 | H16 | 110.2° | 109.7° |
| N10 | C15 | H17 | 110.2° | 109.7° |
| N10 | C11 | C12 | 102.1° | 108.7° |
| N10 | C11 | H12 | 111.3° | 109.6° |
| N10 | C11 | H13 | 111.3° | 109.7° |
| C15 | C14 | N13 | 106.6° | 108.6° |
| C15 | C14 | H14 | 110.2° | 109.6° |
| C15 | C14 | H15 | 110.2° | 109.8° |
| C14 | C15 | H16 | 110.2° | 109.6° |
| C14 | C15 | H17 | 110.2° | 109.6° |
| C11 | C12 | N13 | 107.7° | 108.6° |
| C11 | C12 | H10 | 109.9° | 109.6° |
| C11 | C12 | H11 | 109.9° | 109.7° |
| C12 | C11 | H12 | 111.3° | 109.6° |
| C12 | C11 | H13 | 111.3° | 109.6° |
| C14 | N13 | C12 | 111.0° | 118.8° |
| C14 | N13 | C16 | 124.1° | 120.6° |
| N13 | C14 | H14 | 110.2° | 109.6° |
| N13 | C14 | H15 | 110.2° | 109.6° |
| C12 | N13 | C16 | 124.8° | 120.6° |
| N13 | C12 | H10 | 109.9° | 109.6° |
| N13 | C12 | H11 | 109.9° | 109.7° |
| N13 | C16 | O17 | 124.8° | 120.0° |
| N13 | C16 | C18 | 116.0° | 120.0° |
| O17 | C16 | C18 | 119.0° | 120.0° |
| C16 | C18 | O19 | 111.6° | 109.5° |
| C16 | C18 | H1 | 108.9° | 109.4° |
| C16 | C18 | H2 | 108.9° | 109.5° |
| C18 | O19 | C20 | 121.7° | 117.0° |
| O19 | C18 | H1 | 109.0° | 109.5° |
| O19 | C18 | H2 | 109.0° | 109.5° |
| O19 | C20 | C26 | 124.6° | 120.1° |
| O19 | C20 | C21 | 115.9° | 120.0° |
| C26 | C20 | C21 | 119.4° | 119.9° |
| C20 | C26 | C24 | 119.4° | 120.0° |
| C20 | C26 | H3 | 120.3° | 120.0° |
| C20 | C21 | C22 | 120.7° | 119.9° |
| C20 | C21 | H9 | 119.7° | 120.0° |
| C26 | C24 | C25 | 122.9° | 120.0° |
| C26 | C24 | C23 | 120.3° | 120.0° |
| C24 | C26 | H3 | 120.3° | 120.0° |
| C21 | C22 | C23 | 119.7° | 120.0° |
| C21 | C22 | H8 | 120.2° | 120.0° |
| C22 | C21 | H9 | 119.6° | 120.0° |
| C25 | C24 | C23 | 116.7° | 120.0° |
| C24 | C25 | H4 | 109.5° | 109.4° |
| C24 | C25 | H5 | 109.5° | 109.5° |
| C24 | C25 | H6 | 109.5° | 109.4° |
| C24 | C23 | C22 | 120.4° | 120.1° |
| C24 | C23 | H7 | 119.8° | 119.9° |
| C22 | C23 | H7 | 119.8° | 119.9° |
| C23 | C22 | H8 | 120.1° | 120.0° |
| H1 | C18 | H2 | 109.4° | 109.4° |
| H4 | C25 | H5 | 109.4° | 109.5° |
| H4 | C25 | H6 | 109.5° | 109.5° |
| H5 | C25 | H6 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.6° |
| H12 | C11 | H13 | 109.5° | 109.6° |
| H14 | C14 | H15 | 109.5° | 109.7° |
| H16 | C15 | H17 | 109.5° | 109.6° |
| H21 | C29 | H22 | 109.5° | 109.4° |
| H21 | C29 | H23 | 109.5° | 109.5° |
| H22 | C29 | H23 | 109.5° | 109.4° |
| H24 | C1 | H25 | 109.5° | 109.5° |
| H24 | C1 | H26 | 109.4° | 109.4° |
| H25 | C1 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 38.1° | 0.0° |
| C1 | O2 | C3 | C27 | 143.1° | 179.8° |
| O2 | C1 | H24 | H25 | 120.0° | 120.0° |
| O2 | C1 | H24 | H26 | 120.0° | 120.0° |
| O2 | C1 | H25 | H26 | 120.0° | 120.0° |
| O2 | C3 | C27 | O28 | 1.7° | 0.2° |
| O2 | C3 | C4 | C27 | 178.7° | 179.8° |
| O2 | C3 | C4 | C5 | 179.6° | 179.9° |
| O2 | C3 | C27 | C7 | 178.3° | 179.6° |
| O2 | C3 | C4 | H20 | 0.4° | 0.0° |
| C3 | O2 | C1 | H24 | 180.0° | 179.9° |
| C3 | O2 | C1 | H25 | 60.0° | 60.0° |
| C3 | O2 | C1 | H26 | 60.0° | 60.0° |
| C29 | O28 | C27 | C3 | 116.1° | 89.4° |
| C29 | O28 | C27 | C7 | 63.9° | 90.0° |
| O28 | C29 | H21 | H22 | 120.0° | 120.0° |
| O28 | C29 | H21 | H23 | 120.0° | 120.0° |
| O28 | C29 | H22 | H23 | 120.0° | 120.0° |
| O28 | C27 | C3 | C4 | 179.5° | 179.9° |
| O28 | C27 | C3 | C7 | 180.0° | 179.4° |
| O28 | C27 | C7 | C6 | 178.6° | 180.0° |
| O28 | C27 | C7 | C8 | 1.8° | 0.4° |
| C27 | O28 | C29 | H21 | 180.0° | 180.0° |
| C27 | O28 | C29 | H22 | 60.0° | 60.0° |
| C27 | O28 | C29 | H23 | 60.0° | 60.0° |
| C3 | C4 | C5 | H20 | 180.0° | 179.9° |
| C4 | C3 | C27 | C7 | 0.5° | 0.5° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | C5 | H19 | 178.7° | 180.0° |
| C27 | C3 | C4 | C5 | 0.8° | 0.2° |
| C3 | C27 | C7 | C6 | 1.4° | 0.6° |
| C3 | C27 | C7 | C8 | 178.2° | 179.8° |
| C27 | C3 | C4 | H20 | 179.2° | 179.8° |
| C4 | C5 | C6 | H19 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C4 | C5 | C6 | H18 | 179.6° | 180.0° |
| C27 | C7 | C6 | C5 | 1.0° | 0.3° |
| C27 | C7 | C6 | C8 | 176.7° | 179.7° |
| C27 | C7 | C8 | O9 | 77.6° | 53.8° |
| C27 | C7 | C8 | N10 | 103.4° | 126.2° |
| C27 | C7 | C6 | H18 | 179.0° | 179.7° |
| C5 | C6 | C7 | H18 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 177.7° | 180.0° |
| C6 | C5 | C4 | H20 | 178.8° | 179.9° |
| C6 | C7 | C8 | O9 | 99.1° | 125.9° |
| C6 | C7 | C8 | N10 | 79.9° | 54.1° |
| C7 | C6 | C5 | H19 | 179.6° | 179.9° |
| C7 | C8 | O9 | N10 | 179.0° | 180.0° |
| C7 | C8 | N10 | C15 | 5.5° | 176.1° |
| C7 | C8 | N10 | C11 | 169.8° | 4.2° |
| C8 | C7 | C6 | H18 | 2.3° | 0.0° |
| O9 | C8 | N10 | C15 | 175.6° | 3.9° |
| O9 | C8 | N10 | C11 | 9.1° | 175.8° |
| C8 | N10 | C15 | C11 | 175.8° | 179.8° |
| C8 | N10 | C15 | C14 | 108.0° | 124.7° |
| C8 | N10 | C11 | C12 | 106.4° | 124.8° |
| C8 | N10 | C11 | H12 | 12.5° | 5.0° |
| C8 | N10 | C11 | H13 | 134.8° | 115.4° |
| C8 | N10 | C15 | H16 | 132.5° | 115.5° |
| C8 | N10 | C15 | H17 | 11.6° | 5.0° |
| N10 | C15 | C14 | H16 | 119.6° | 119.8° |
| N10 | C15 | C14 | H17 | 119.6° | 119.8° |
| C15 | N10 | C11 | C12 | 69.5° | 55.5° |
| N10 | C15 | C14 | N13 | 58.6° | 49.5° |
| C15 | N10 | C11 | H12 | 171.7° | 175.2° |
| C15 | N10 | C11 | H13 | 49.3° | 64.3° |
| N10 | C15 | C14 | H14 | 178.1° | 169.2° |
| N10 | C15 | C14 | H15 | 60.9° | 70.3° |
| N10 | C15 | H16 | H17 | 121.3° | 120.5° |
| C11 | N10 | C15 | C14 | 67.8° | 55.5° |
| N10 | C11 | C12 | H12 | 118.8° | 119.7° |
| N10 | C11 | C12 | H13 | 118.8° | 119.9° |
| N10 | C11 | C12 | N13 | 65.4° | 49.4° |
| N10 | C11 | C12 | H10 | 54.3° | 70.3° |
| N10 | C11 | C12 | H11 | 174.9° | 169.3° |
| N10 | C11 | H12 | H13 | 123.4° | 120.5° |
| C11 | N10 | C15 | H16 | 51.7° | 64.3° |
| C11 | N10 | C15 | H17 | 172.6° | 175.3° |
| C15 | C14 | N13 | H14 | 119.5° | 119.7° |
| C15 | C14 | N13 | H15 | 119.5° | 119.9° |
| C15 | C14 | N13 | C12 | 60.0° | 55.0° |
| C15 | C14 | N13 | C16 | 116.0° | 124.7° |
| C15 | C14 | H14 | H15 | 121.3° | 120.6° |
| C14 | C15 | H16 | H17 | 121.3° | 120.3° |
| C11 | C12 | N13 | C14 | 65.2° | 55.0° |
| C11 | C12 | N13 | H10 | 119.7° | 119.7° |
| C11 | C12 | N13 | H11 | 119.7° | 119.9° |
| C11 | C12 | N13 | C16 | 110.8° | 124.8° |
| C11 | C12 | H10 | H11 | 120.8° | 120.5° |
| C12 | C11 | H12 | H13 | 123.5° | 120.3° |
| C14 | N13 | C12 | C16 | 176.0° | 179.7° |
| C14 | N13 | C16 | O17 | 7.0° | 179.7° |
| C14 | N13 | C16 | C18 | 177.8° | 0.5° |
| C14 | N13 | C12 | H10 | 54.5° | 64.7° |
| C14 | N13 | C12 | H11 | 175.1° | 174.9° |
| N13 | C14 | H14 | H15 | 121.4° | 120.3° |
| N13 | C14 | C15 | H16 | 60.9° | 70.3° |
| N13 | C14 | C15 | H17 | 178.2° | 169.3° |
| C12 | N13 | C16 | O17 | 168.5° | 0.0° |
| C12 | N13 | C16 | C18 | 6.7° | 179.7° |
| N13 | C12 | H10 | H11 | 120.8° | 120.4° |
| N13 | C12 | C11 | H12 | 175.8° | 169.1° |
| N13 | C12 | C11 | H13 | 53.3° | 70.5° |
| C12 | N13 | C14 | H14 | 179.6° | 174.7° |
| C12 | N13 | C14 | H15 | 59.5° | 64.9° |
| N13 | C16 | O17 | C18 | 175.1° | 179.7° |
| N13 | C16 | C18 | O19 | 175.9° | 179.7° |
| N13 | C16 | C18 | H1 | 55.5° | 59.7° |
| N13 | C16 | C18 | H2 | 63.8° | 60.2° |
| C16 | N13 | C12 | H10 | 129.5° | 115.6° |
| C16 | N13 | C12 | H11 | 8.9° | 4.8° |
| C16 | N13 | C14 | H14 | 3.5° | 5.0° |
| C16 | N13 | C14 | H15 | 124.4° | 115.3° |
| O17 | C16 | C18 | O19 | 8.6° | 0.0° |
| O17 | C16 | C18 | H1 | 128.9° | 120.0° |
| O17 | C16 | C18 | H2 | 111.8° | 120.0° |
| C16 | C18 | O19 | H1 | 120.3° | 120.0° |
| C16 | C18 | O19 | H2 | 120.3° | 120.0° |
| C16 | C18 | O19 | C20 | 72.6° | 180.0° |
| C16 | C18 | H1 | H2 | 119.0° | 120.0° |
| C18 | O19 | C20 | C26 | 15.3° | 180.0° |
| C18 | O19 | C20 | C21 | 167.8° | 0.3° |
| O19 | C18 | H1 | H2 | 119.0° | 120.0° |
| O19 | C20 | C26 | C21 | 176.8° | 179.6° |
| O19 | C20 | C26 | C24 | 177.9° | 180.0° |
| O19 | C20 | C21 | C22 | 177.7° | 179.7° |
| C20 | O19 | C18 | H1 | 47.8° | 60.0° |
| C20 | O19 | C18 | H2 | 167.1° | 60.0° |
| O19 | C20 | C26 | H3 | 2.1° | 0.1° |
| O19 | C20 | C21 | H9 | 2.3° | 0.1° |
| C20 | C26 | C24 | H3 | 180.0° | 179.9° |
| C26 | C20 | C21 | C22 | 0.6° | 0.7° |
| C20 | C26 | C24 | C25 | 178.5° | 180.0° |
| C20 | C26 | C24 | C23 | 0.4° | 0.0° |
| C26 | C20 | C21 | H9 | 179.4° | 179.7° |
| C21 | C20 | C26 | C24 | 1.1° | 0.4° |
| C20 | C21 | C22 | H9 | 180.0° | 179.6° |
| C20 | C21 | C22 | C23 | 1.3° | 0.7° |
| C21 | C20 | C26 | H3 | 178.9° | 179.7° |
| C20 | C21 | C22 | H8 | 178.8° | 179.7° |
| C26 | C24 | C25 | C23 | 178.2° | 180.0° |
| C26 | C24 | C23 | C22 | 2.3° | 0.0° |
| C26 | C24 | C25 | H4 | 91.0° | 90.0° |
| C26 | C24 | C25 | H5 | 149.0° | 150.0° |
| C26 | C24 | C25 | H6 | 29.0° | 30.0° |
| C26 | C24 | C23 | H7 | 177.7° | 180.0° |
| C21 | C22 | C23 | C24 | 2.7° | 0.3° |
| C21 | C22 | C23 | H8 | 180.0° | 179.7° |
| C21 | C22 | C23 | H7 | 177.3° | 179.7° |
| C25 | C24 | C23 | C22 | 179.5° | 180.0° |
| C25 | C24 | C26 | H3 | 1.5° | 0.1° |
| C24 | C25 | H4 | H5 | 120.0° | 120.0° |
| C24 | C25 | H4 | H6 | 120.0° | 120.0° |
| C24 | C25 | H5 | H6 | 120.0° | 120.0° |
| C25 | C24 | C23 | H7 | 0.6° | 0.0° |
| C24 | C23 | C22 | H7 | 180.0° | 180.0° |
| C23 | C24 | C26 | H3 | 179.6° | 179.9° |
| C23 | C24 | C25 | H4 | 90.8° | 90.0° |
| C23 | C24 | C25 | H5 | 29.2° | 30.0° |
| C23 | C24 | C25 | H6 | 149.2° | 150.0° |
| C24 | C23 | C22 | H8 | 177.3° | 180.0° |
| C23 | C22 | C21 | H9 | 178.7° | 179.7° |
| H4 | C25 | H5 | H6 | 120.0° | 120.1° |
| H7 | C23 | C22 | H8 | 2.7° | 0.0° |
| H8 | C22 | C21 | H9 | 1.3° | 0.1° |
| H10 | C12 | C11 | H12 | 64.5° | 49.4° |
| H10 | C12 | C11 | H13 | 173.1° | 169.7° |
| H11 | C12 | C11 | H12 | 56.1° | 71.0° |
| H11 | C12 | C11 | H13 | 66.4° | 49.4° |
| H14 | C14 | C15 | H16 | 58.6° | 49.4° |
| H14 | C14 | C15 | H17 | 62.3° | 71.0° |
| H15 | C14 | C15 | H16 | 179.5° | 169.9° |
| H15 | C14 | C15 | H17 | 58.6° | 49.5° |
| H18 | C6 | C5 | H19 | 0.4° | 0.1° |
| H19 | C5 | C4 | H20 | 1.3° | 0.0° |
| H21 | C29 | H22 | H23 | 120.0° | 120.0° |
| H24 | C1 | H25 | H26 | 120.0° | 120.0° |
