A1E5T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | O24 | sing | 1.45Å | 1.40Å | |
| O24 | C22 | sing | 1.34Å | 1.40Å | |
| O23 | C22 | doub | 1.21Å | 1.18Å | |
| C22 | C18 | sing | 1.51Å | 1.53Å | |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | N17 | sing | 1.46Å | 1.45Å | |
| C19 | O20 | sing | 1.43Å | 1.40Å | |
| O16 | C15 | doub | 1.22Å | 1.18Å | |
| N17 | C15 | sing | 1.35Å | 1.45Å | |
| C15 | C14 | sing | 1.47Å | 1.53Å | |
| C12 | C11 | doub | 1.37Å | 1.51Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.58Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.48Å | Aromatic |
| C14 | C13 | sing | 1.47Å | 1.38Å | Aromatic |
| C14 | N26 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | C08 | doub | 1.41Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.53Å | Aromatic |
| C28 | C01 | sing | 1.38Å | 1.53Å | Aromatic |
| C10 | C09 | doub | 1.37Å | 1.50Å | Aromatic |
| F02 | C01 | sing | 1.35Å | 1.36Å | |
| N26 | N07 | sing | 1.28Å | 1.40Å | Aromatic |
| C27 | C05 | sing | 1.38Å | 1.52Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.58Å | Aromatic |
| C08 | N07 | sing | 1.37Å | 1.35Å | Aromatic |
| C01 | C03 | doub | 1.38Å | 1.52Å | Aromatic |
| N07 | C06 | sing | 1.46Å | 1.45Å | |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| C05 | C04 | doub | 1.38Å | 1.53Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.53Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| N17 | H19 | sing | 0.97Å | 1.00Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | O24 | C22 | 114.2° | 117.0° |
| O24 | C25 | H15 | 109.5° | 109.4° |
| O24 | C25 | H16 | 109.5° | 109.5° |
| O24 | C25 | H17 | 109.5° | 109.5° |
| O24 | C22 | O23 | 120.1° | 120.0° |
| O24 | C22 | C18 | 120.1° | 120.0° |
| O23 | C22 | C18 | 119.8° | 119.9° |
| C22 | C18 | C19 | 109.5° | 109.4° |
| C22 | C18 | N17 | 110.0° | 109.5° |
| C22 | C18 | H13 | 109.3° | 109.4° |
| C21 | C19 | C18 | 109.5° | 109.4° |
| C21 | C19 | O20 | 109.7° | 109.5° |
| C19 | C21 | H2 | 109.5° | 109.5° |
| C19 | C21 | H3 | 109.5° | 109.5° |
| C19 | C21 | H4 | 109.5° | 109.5° |
| C21 | C19 | H14 | 108.9° | 109.5° |
| C19 | C18 | N17 | 108.4° | 109.5° |
| C18 | C19 | O20 | 109.2° | 109.5° |
| C19 | C18 | H13 | 109.3° | 109.5° |
| C18 | C19 | H14 | 108.9° | 109.5° |
| C18 | N17 | C15 | 121.1° | 120.0° |
| N17 | C18 | H13 | 110.3° | 109.5° |
| C18 | N17 | H19 | 119.5° | 120.0° |
| O20 | C19 | H14 | 110.6° | 109.5° |
| C19 | O20 | H20 | 109.5° | 114.0° |
| O16 | C15 | N17 | 120.5° | 120.0° |
| O16 | C15 | C14 | 120.4° | 120.0° |
| N17 | C15 | C14 | 119.1° | 120.0° |
| C15 | N17 | H19 | 119.4° | 120.0° |
| C15 | C14 | C13 | 126.4° | 126.8° |
| C15 | C14 | N26 | 125.5° | 126.8° |
| C11 | C12 | C13 | 120.0° | 119.5° |
| C12 | C11 | C10 | 119.7° | 120.5° |
| C12 | C11 | H11 | 120.2° | 119.8° |
| C11 | C12 | H12 | 120.0° | 120.3° |
| C12 | C13 | C14 | 131.8° | 135.6° |
| C12 | C13 | C08 | 120.3° | 120.1° |
| C13 | C12 | H12 | 120.0° | 120.2° |
| C11 | C10 | C09 | 119.8° | 120.9° |
| C11 | C10 | H1 | 120.1° | 119.6° |
| C10 | C11 | H11 | 120.2° | 119.7° |
| C13 | C14 | N26 | 108.0° | 106.4° |
| C14 | C13 | C08 | 107.9° | 104.4° |
| C14 | N26 | N07 | 108.0° | 112.0° |
| C13 | C08 | C09 | 120.3° | 119.2° |
| C13 | C08 | N07 | 108.0° | 106.1° |
| C27 | C28 | C01 | 120.1° | 120.0° |
| C28 | C27 | C05 | 120.0° | 120.1° |
| C27 | C28 | H5 | 120.0° | 120.0° |
| C28 | C27 | H18 | 120.0° | 120.0° |
| C28 | C01 | F02 | 120.2° | 120.1° |
| C28 | C01 | C03 | 119.9° | 119.9° |
| C01 | C28 | H5 | 119.9° | 120.0° |
| C10 | C09 | C08 | 120.0° | 119.8° |
| C09 | C10 | H1 | 120.1° | 119.6° |
| C10 | C09 | H10 | 120.0° | 120.0° |
| F02 | C01 | C03 | 119.9° | 120.0° |
| N26 | N07 | C08 | 108.1° | 111.2° |
| N26 | N07 | C06 | 125.9° | 124.4° |
| C27 | C05 | C06 | 120.6° | 120.0° |
| C27 | C05 | C04 | 119.8° | 120.0° |
| C05 | C27 | H18 | 120.0° | 119.9° |
| C09 | C08 | N07 | 131.7° | 134.7° |
| C08 | C09 | H10 | 120.0° | 120.2° |
| C08 | N07 | C06 | 126.0° | 124.4° |
| C01 | C03 | C04 | 120.0° | 120.0° |
| C01 | C03 | H6 | 120.1° | 120.0° |
| N07 | C06 | C05 | 110.7° | 109.5° |
| N07 | C06 | H8 | 109.1° | 109.5° |
| N07 | C06 | H9 | 109.2° | 109.4° |
| C06 | C05 | C04 | 119.6° | 120.0° |
| C05 | C06 | H8 | 109.1° | 109.5° |
| C05 | C06 | H9 | 109.1° | 109.5° |
| C05 | C04 | C03 | 120.2° | 120.0° |
| C05 | C04 | H7 | 119.9° | 120.0° |
| C04 | C03 | H6 | 120.0° | 120.0° |
| C03 | C04 | H7 | 119.9° | 120.0° |
| H2 | C21 | H3 | 109.5° | 109.4° |
| H2 | C21 | H4 | 109.5° | 109.5° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H17 | 109.4° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | O24 | C22 | O23 | 1.7° | 0.0° |
| C25 | O24 | C22 | C18 | 178.2° | 180.0° |
| O24 | C25 | H15 | H16 | 120.0° | 120.0° |
| O24 | C25 | H15 | H17 | 120.0° | 120.0° |
| O24 | C25 | H16 | H17 | 120.0° | 120.0° |
| O24 | C22 | O23 | C18 | 179.9° | 180.0° |
| O24 | C22 | C18 | C19 | 44.4° | 60.0° |
| O24 | C22 | C18 | N17 | 74.7° | 180.0° |
| O24 | C22 | C18 | H13 | 164.0° | 60.0° |
| C22 | O24 | C25 | H15 | 180.0° | 180.0° |
| C22 | O24 | C25 | H16 | 60.0° | 60.0° |
| C22 | O24 | C25 | H17 | 60.0° | 60.0° |
| O23 | C22 | C18 | C19 | 135.7° | 120.0° |
| O23 | C22 | C18 | N17 | 105.2° | 0.0° |
| O23 | C22 | C18 | H13 | 16.0° | 120.0° |
| C22 | C18 | C19 | C21 | 60.0° | 175.0° |
| C22 | C18 | C19 | N17 | 120.1° | 120.0° |
| C22 | C18 | C19 | H13 | 119.6° | 119.9° |
| C22 | C18 | N17 | H13 | 120.6° | 120.0° |
| C22 | C18 | C19 | O20 | 179.9° | 55.1° |
| C22 | C18 | N17 | C15 | 63.3° | 155.0° |
| C22 | C18 | C19 | H14 | 59.0° | 65.0° |
| C22 | C18 | N17 | H19 | 116.7° | 25.0° |
| C21 | C19 | C18 | O20 | 120.1° | 120.0° |
| C21 | C19 | C18 | H14 | 119.0° | 120.0° |
| C21 | C19 | C18 | N17 | 180.0° | 55.0° |
| C21 | C19 | O20 | H14 | 120.1° | 120.0° |
| C19 | C21 | H2 | H3 | 120.0° | 120.0° |
| C19 | C21 | H2 | H4 | 120.0° | 120.0° |
| C19 | C21 | H3 | H4 | 120.0° | 120.0° |
| C21 | C19 | C18 | H13 | 59.7° | 65.0° |
| C21 | C19 | O20 | H20 | 180.0° | 60.0° |
| C19 | C18 | N17 | H13 | 119.7° | 120.0° |
| C18 | C19 | O20 | H14 | 119.9° | 120.1° |
| C19 | C18 | N17 | C15 | 177.0° | 85.0° |
| C18 | C19 | C21 | H2 | 180.0° | 60.0° |
| C18 | C19 | C21 | H3 | 60.0° | 179.9° |
| C18 | C19 | C21 | H4 | 60.0° | 60.0° |
| C19 | C18 | N17 | H19 | 3.0° | 95.0° |
| C18 | C19 | O20 | H20 | 60.0° | 60.0° |
| N17 | C18 | C19 | O20 | 59.9° | 65.0° |
| C18 | N17 | C15 | O16 | 0.2° | 0.0° |
| C18 | N17 | C15 | H19 | 180.0° | 180.0° |
| C18 | N17 | C15 | C14 | 180.0° | 180.0° |
| N17 | C18 | C19 | H14 | 61.1° | 175.0° |
| O20 | C19 | C21 | H2 | 60.2° | 60.0° |
| O20 | C19 | C21 | H3 | 179.9° | 60.0° |
| O20 | C19 | C21 | H4 | 59.8° | 180.0° |
| O20 | C19 | C18 | H13 | 60.4° | 175.0° |
| O16 | C15 | N17 | C14 | 179.8° | 180.0° |
| O16 | C15 | C14 | C13 | 15.6° | 0.0° |
| O16 | C15 | C14 | N26 | 164.3° | 180.0° |
| O16 | C15 | N17 | H19 | 179.8° | 180.0° |
| N17 | C15 | C14 | C13 | 164.3° | 180.0° |
| N17 | C15 | C14 | N26 | 15.9° | 0.0° |
| C15 | N17 | C18 | H13 | 57.3° | 35.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.7° |
| C15 | C14 | C13 | N26 | 179.9° | 180.0° |
| C15 | C14 | C13 | C08 | 180.0° | 180.0° |
| C15 | C14 | N26 | N07 | 179.9° | 179.4° |
| C14 | C15 | N17 | H19 | 0.0° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.9° | 179.4° |
| C11 | C12 | C13 | C08 | 0.0° | 0.3° |
| C12 | C11 | C10 | C09 | 0.0° | 0.1° |
| C12 | C11 | C10 | H1 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.0° | 0.1° |
| C12 | C13 | C14 | C08 | 179.9° | 179.2° |
| C12 | C13 | C14 | N26 | 180.0° | 179.3° |
| C12 | C13 | C08 | C09 | 0.0° | 0.6° |
| C12 | C13 | C08 | N07 | 179.8° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | C08 | 0.0° | 0.2° |
| C11 | C10 | C09 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | N26 | N07 | 0.2° | 0.6° |
| C14 | C13 | C08 | C09 | 179.9° | 180.0° |
| C14 | C13 | C08 | N07 | 0.1° | 0.6° |
| C14 | C13 | C12 | H12 | 0.1° | 0.5° |
| N26 | C14 | C13 | C08 | 0.1° | 0.0° |
| C14 | N26 | N07 | C08 | 0.3° | 1.1° |
| C14 | N26 | N07 | C06 | 179.8° | 180.0° |
| C13 | C08 | C09 | C10 | 0.0° | 0.6° |
| C13 | C08 | N07 | N26 | 0.2° | 1.0° |
| C13 | C08 | C09 | N07 | 179.8° | 179.2° |
| C13 | C08 | N07 | C06 | 179.7° | 180.0° |
| C13 | C08 | C09 | H10 | 180.0° | 179.4° |
| C08 | C13 | C12 | H12 | 179.9° | 179.7° |
| C27 | C28 | C01 | H5 | 180.0° | 179.7° |
| C27 | C28 | C01 | F02 | 179.9° | 180.0° |
| C28 | C27 | C05 | H18 | 180.0° | 179.9° |
| C27 | C28 | C01 | C03 | 0.0° | 0.1° |
| C28 | C27 | C05 | C06 | 179.8° | 180.0° |
| C28 | C27 | C05 | C04 | 0.1° | 0.1° |
| C28 | C01 | F02 | C03 | 179.9° | 179.9° |
| C01 | C28 | C27 | C05 | 0.1° | 0.1° |
| C28 | C01 | C03 | C04 | 0.0° | 0.0° |
| C28 | C01 | C03 | H6 | 180.0° | 179.9° |
| C01 | C28 | C27 | H18 | 179.9° | 180.0° |
| C10 | C09 | C08 | H10 | 180.0° | 180.0° |
| C10 | C09 | C08 | N07 | 179.8° | 179.8° |
| C09 | C10 | C11 | H11 | 180.0° | 180.0° |
| F02 | C01 | C03 | C04 | 180.0° | 179.9° |
| F02 | C01 | C28 | H5 | 0.1° | 0.3° |
| F02 | C01 | C03 | H6 | 0.0° | 0.0° |
| N26 | N07 | C08 | C09 | 180.0° | 179.7° |
| N26 | N07 | C08 | C06 | 179.5° | 179.0° |
| N26 | N07 | C06 | C05 | 81.7° | 91.1° |
| N26 | N07 | C06 | H8 | 38.5° | 148.8° |
| N26 | N07 | C06 | H9 | 158.2° | 28.8° |
| C27 | C05 | C06 | N07 | 40.4° | 90.0° |
| C27 | C05 | C06 | C04 | 179.7° | 180.0° |
| C27 | C05 | C04 | C03 | 0.0° | 0.0° |
| C05 | C27 | C28 | H5 | 179.9° | 179.8° |
| C27 | C05 | C04 | H7 | 180.0° | 180.0° |
| C27 | C05 | C06 | H8 | 79.8° | 30.0° |
| C27 | C05 | C06 | H9 | 160.6° | 150.1° |
| C09 | C08 | N07 | C06 | 0.5° | 0.7° |
| C08 | C09 | C10 | H1 | 180.0° | 179.9° |
| C08 | N07 | C06 | C05 | 98.9° | 90.0° |
| C08 | N07 | C06 | H8 | 140.9° | 30.0° |
| C08 | N07 | C06 | H9 | 21.3° | 150.0° |
| N07 | C08 | C09 | H10 | 0.2° | 0.2° |
| C01 | C03 | C04 | C05 | 0.0° | 0.0° |
| C01 | C03 | C04 | H6 | 180.0° | 180.0° |
| C03 | C01 | C28 | H5 | 180.0° | 179.7° |
| C01 | C03 | C04 | H7 | 180.0° | 180.0° |
| N07 | C06 | C05 | H8 | 120.2° | 120.0° |
| N07 | C06 | C05 | H9 | 120.2° | 120.0° |
| N07 | C06 | C05 | C04 | 139.9° | 90.0° |
| N07 | C06 | H8 | H9 | 119.4° | 120.0° |
| C06 | C05 | C04 | C03 | 179.8° | 180.0° |
| C06 | C05 | C04 | H7 | 0.2° | 0.0° |
| C05 | C06 | H8 | H9 | 119.4° | 120.0° |
| C06 | C05 | C27 | H18 | 0.2° | 0.0° |
| C05 | C04 | C03 | H7 | 180.0° | 180.0° |
| C05 | C04 | C03 | H6 | 180.0° | 180.0° |
| C04 | C05 | C06 | H8 | 99.9° | 150.0° |
| C04 | C05 | C06 | H9 | 19.7° | 30.0° |
| C04 | C05 | C27 | H18 | 179.9° | 180.0° |
| H1 | C10 | C09 | H10 | 0.0° | 0.1° |
| H1 | C10 | C11 | H11 | 0.0° | 0.2° |
| H2 | C21 | H3 | H4 | 120.0° | 120.0° |
| H2 | C21 | C19 | H14 | 61.0° | 180.0° |
| H3 | C21 | C19 | H14 | 58.9° | 60.0° |
| H4 | C21 | C19 | H14 | 178.9° | 60.0° |
| H5 | C28 | C27 | H18 | 0.1° | 0.3° |
| H6 | C03 | C04 | H7 | 0.0° | 0.1° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| H13 | C18 | C19 | H14 | 178.6° | 55.0° |
| H13 | C18 | N17 | H19 | 122.7° | 145.0° |
| H14 | C19 | O20 | H20 | 59.9° | 180.0° |
| H15 | C25 | H16 | H17 | 120.0° | 120.0° |
