A1EUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | N21 | sing | 1.46Å | 1.45Å | |
| C22 | N21 | sing | 1.46Å | 1.45Å | |
| N21 | C18 | sing | 1.39Å | 1.45Å | |
| C18 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.39Å | Aromatic |
| C17 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.42Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.53Å | |
| C10 | C09 | doub | 1.35Å | 1.53Å | |
| C09 | C08 | sing | 1.41Å | 1.32Å | |
| C27 | C07 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.52Å | 1.49Å | |
| C08 | N24 | doub | 1.30Å | 1.44Å | |
| C26 | C07 | sing | 1.53Å | 1.53Å | |
| C07 | C03 | sing | 1.51Å | 1.53Å | |
| C25 | N24 | sing | 1.46Å | 1.45Å | |
| N24 | C02 | sing | 1.36Å | 1.50Å | |
| C03 | C02 | doub | 1.40Å | 1.42Å | Aromatic |
| C03 | C04 | sing | 1.37Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | N21 | C22 | 120.0° | 120.0° |
| C23 | N21 | C18 | 120.0° | 120.0° |
| N21 | C23 | H17 | 109.5° | 109.5° |
| N21 | C23 | H18 | 109.5° | 109.5° |
| N21 | C23 | H19 | 109.5° | 109.5° |
| C22 | N21 | C18 | 120.0° | 120.0° |
| N21 | C22 | H14 | 109.5° | 109.5° |
| N21 | C22 | H15 | 109.5° | 109.5° |
| N21 | C22 | H16 | 109.5° | 109.5° |
| N21 | C18 | C19 | 119.9° | 119.6° |
| N21 | C18 | C17 | 120.0° | 119.6° |
| C19 | C18 | C17 | 120.1° | 120.7° |
| C18 | C19 | C20 | 120.0° | 120.8° |
| C18 | C19 | H12 | 120.0° | 119.6° |
| C18 | C17 | C14 | 120.0° | 119.5° |
| C18 | C17 | H11 | 120.0° | 120.2° |
| C19 | C20 | C13 | 120.0° | 120.0° |
| C20 | C19 | H12 | 120.0° | 119.6° |
| C19 | C20 | H13 | 120.0° | 120.0° |
| C17 | C14 | C13 | 119.9° | 119.4° |
| C17 | C14 | C15 | 120.0° | 120.8° |
| C14 | C17 | H11 | 120.0° | 120.2° |
| C20 | C13 | C14 | 120.0° | 119.5° |
| C20 | C13 | C12 | 120.1° | 121.0° |
| C13 | C20 | H13 | 120.0° | 120.1° |
| C13 | C14 | C15 | 120.0° | 119.7° |
| C14 | C13 | C12 | 119.9° | 119.5° |
| C14 | C15 | C16 | 120.0° | 120.1° |
| C14 | C15 | H9 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.1° | 119.5° |
| C13 | C12 | H8 | 119.9° | 120.3° |
| C15 | C16 | C11 | 120.0° | 120.8° |
| C16 | C15 | H9 | 120.0° | 119.9° |
| C15 | C16 | H10 | 120.0° | 119.6° |
| C12 | C11 | C16 | 119.9° | 120.4° |
| C12 | C11 | C10 | 120.0° | 119.8° |
| C11 | C12 | H8 | 120.0° | 120.3° |
| C16 | C11 | C10 | 119.9° | 119.8° |
| C11 | C16 | H10 | 120.0° | 119.6° |
| C11 | C10 | C09 | 109.5° | 120.1° |
| C11 | C10 | H6 | 125.2° | 120.0° |
| C10 | C09 | C08 | 120.1° | 120.0° |
| C10 | C09 | H5 | 120.0° | 120.0° |
| C09 | C10 | H6 | 125.2° | 120.0° |
| C09 | C08 | C07 | 126.0° | 126.3° |
| C09 | C08 | N24 | 126.0° | 126.3° |
| C08 | C09 | H5 | 119.9° | 120.0° |
| C27 | C07 | C08 | 110.1° | 110.6° |
| C27 | C07 | C26 | 110.4° | 110.7° |
| C27 | C07 | C03 | 110.0° | 110.7° |
| C07 | C27 | H26 | 109.5° | 109.5° |
| C07 | C27 | H27 | 109.5° | 109.5° |
| C07 | C27 | H28 | 109.4° | 109.5° |
| C07 | C08 | N24 | 107.9° | 107.5° |
| C08 | C07 | C26 | 110.1° | 110.7° |
| C08 | C07 | C03 | 106.1° | 103.2° |
| C08 | N24 | C25 | 125.9° | 123.1° |
| C08 | N24 | C02 | 108.0° | 113.8° |
| C26 | C07 | C03 | 110.1° | 110.7° |
| C07 | C26 | H23 | 109.5° | 109.4° |
| C07 | C26 | H24 | 109.5° | 109.5° |
| C07 | C26 | H25 | 109.5° | 109.5° |
| C07 | C03 | C02 | 108.0° | 105.4° |
| C07 | C03 | C04 | 131.9° | 133.7° |
| C25 | N24 | C02 | 126.0° | 123.1° |
| N24 | C25 | H20 | 109.5° | 109.5° |
| N24 | C25 | H21 | 109.5° | 109.5° |
| N24 | C25 | H22 | 109.4° | 109.5° |
| N24 | C02 | C03 | 108.1° | 110.1° |
| N24 | C02 | C01 | 131.3° | 131.2° |
| C02 | C03 | C04 | 120.0° | 120.9° |
| C03 | C02 | C01 | 119.9° | 118.6° |
| C03 | C04 | C05 | 120.0° | 119.9° |
| C03 | C04 | H2 | 120.0° | 120.0° |
| C02 | C01 | C06 | 120.0° | 120.0° |
| C02 | C01 | H1 | 120.0° | 120.0° |
| C04 | C05 | C06 | 120.0° | 120.0° |
| C05 | C04 | H2 | 120.0° | 120.0° |
| C04 | C05 | H3 | 120.0° | 120.0° |
| C01 | C06 | C05 | 120.0° | 120.6° |
| C06 | C01 | H1 | 120.0° | 120.0° |
| C01 | C06 | H4 | 120.0° | 119.8° |
| C06 | C05 | H3 | 120.0° | 120.0° |
| C05 | C06 | H4 | 120.0° | 119.7° |
| H14 | C22 | H15 | 109.4° | 109.4° |
| H14 | C22 | H16 | 109.5° | 109.4° |
| H15 | C22 | H16 | 109.5° | 109.4° |
| H17 | C23 | H18 | 109.4° | 109.5° |
| H17 | C23 | H19 | 109.4° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.4° |
| H20 | C25 | H21 | 109.5° | 109.4° |
| H20 | C25 | H22 | 109.5° | 109.4° |
| H21 | C25 | H22 | 109.5° | 109.4° |
| H23 | C26 | H24 | 109.5° | 109.5° |
| H23 | C26 | H25 | 109.4° | 109.5° |
| H24 | C26 | H25 | 109.5° | 109.4° |
| H26 | C27 | H27 | 109.5° | 109.5° |
| H26 | C27 | H28 | 109.5° | 109.5° |
| H27 | C27 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | N21 | C22 | C18 | 179.3° | 180.0° |
| C23 | N21 | C18 | C19 | 29.7° | 174.8° |
| C23 | N21 | C18 | C17 | 148.5° | 5.3° |
| C23 | N21 | C22 | H14 | 180.0° | 90.0° |
| C23 | N21 | C22 | H15 | 60.0° | 30.0° |
| C23 | N21 | C22 | H16 | 60.0° | 150.0° |
| N21 | C23 | H17 | H18 | 120.0° | 120.0° |
| N21 | C23 | H17 | H19 | 120.0° | 120.0° |
| N21 | C23 | H18 | H19 | 120.0° | 120.0° |
| C22 | N21 | C18 | C19 | 151.1° | 5.2° |
| C22 | N21 | C18 | C17 | 30.7° | 174.7° |
| N21 | C22 | H14 | H15 | 120.0° | 120.0° |
| N21 | C22 | H14 | H16 | 120.0° | 120.0° |
| N21 | C22 | H15 | H16 | 120.0° | 120.1° |
| C22 | N21 | C23 | H17 | 180.0° | 174.9° |
| C22 | N21 | C23 | H18 | 60.0° | 65.1° |
| C22 | N21 | C23 | H19 | 60.0° | 54.9° |
| N21 | C18 | C19 | C17 | 178.2° | 179.9° |
| N21 | C18 | C19 | C20 | 178.1° | 179.9° |
| N21 | C18 | C17 | C14 | 178.1° | 180.0° |
| N21 | C18 | C17 | H11 | 1.9° | 0.1° |
| N21 | C18 | C19 | H12 | 1.9° | 0.0° |
| C18 | N21 | C22 | H14 | 0.7° | 90.0° |
| C18 | N21 | C22 | H15 | 119.2° | 150.0° |
| C18 | N21 | C22 | H16 | 120.7° | 30.0° |
| C18 | N21 | C23 | H17 | 0.8° | 5.1° |
| C18 | N21 | C23 | H18 | 120.7° | 114.9° |
| C18 | N21 | C23 | H19 | 119.2° | 125.1° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | C14 | 0.1° | 0.0° |
| C18 | C19 | C20 | C13 | 0.1° | 0.0° |
| C19 | C18 | C17 | H11 | 179.9° | 180.0° |
| C18 | C19 | C20 | H13 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C14 | H11 | 180.0° | 180.0° |
| C18 | C17 | C14 | C13 | 0.1° | 0.1° |
| C18 | C17 | C14 | C15 | 179.3° | 179.9° |
| C17 | C18 | C19 | H12 | 179.9° | 180.0° |
| C19 | C20 | C13 | H13 | 180.0° | 180.0° |
| C19 | C20 | C13 | C14 | 0.1° | 0.0° |
| C19 | C20 | C13 | C12 | 179.2° | 180.0° |
| C17 | C14 | C13 | C20 | 0.1° | 0.0° |
| C17 | C14 | C13 | C15 | 179.2° | 180.0° |
| C17 | C14 | C13 | C12 | 179.2° | 180.0° |
| C17 | C14 | C15 | C16 | 179.1° | 179.7° |
| C17 | C14 | C15 | H9 | 0.9° | 0.0° |
| C20 | C13 | C14 | C12 | 179.2° | 180.0° |
| C20 | C13 | C14 | C15 | 179.3° | 180.0° |
| C20 | C13 | C12 | C11 | 179.1° | 180.0° |
| C20 | C13 | C12 | H8 | 0.8° | 0.0° |
| C13 | C20 | C19 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.3° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | H9 | 179.9° | 180.0° |
| C13 | C14 | C17 | H11 | 179.9° | 180.0° |
| C14 | C13 | C20 | H13 | 179.9° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C15 | C16 | H9 | 180.0° | 179.6° |
| C14 | C15 | C16 | C11 | 0.0° | 0.6° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C15 | C14 | C17 | H11 | 0.7° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.2° | 0.2° |
| C13 | C12 | C11 | C10 | 176.6° | 180.0° |
| C12 | C13 | C20 | H13 | 0.8° | 0.0° |
| C15 | C16 | C11 | C12 | 0.1° | 0.5° |
| C15 | C16 | C11 | H10 | 180.0° | 179.4° |
| C15 | C16 | C11 | C10 | 176.5° | 179.7° |
| C12 | C11 | C16 | C10 | 176.4° | 179.7° |
| C12 | C11 | C10 | C09 | 177.0° | 180.0° |
| C12 | C11 | C10 | H6 | 3.0° | 0.0° |
| C12 | C11 | C16 | H10 | 179.9° | 180.0° |
| C16 | C11 | C10 | C09 | 0.6° | 0.3° |
| C16 | C11 | C10 | H6 | 179.4° | 179.8° |
| C16 | C11 | C12 | H8 | 179.9° | 179.7° |
| C11 | C16 | C15 | H9 | 180.0° | 179.8° |
| C11 | C10 | C09 | H6 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 178.0° | 174.0° |
| C11 | C10 | C09 | H5 | 2.1° | 6.0° |
| C10 | C11 | C12 | H8 | 3.4° | 0.0° |
| C10 | C11 | C16 | H10 | 3.5° | 0.3° |
| C10 | C09 | C08 | H5 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 7.0° | 3.6° |
| C10 | C09 | C08 | N24 | 176.0° | 176.4° |
| C09 | C08 | C07 | C27 | 54.2° | 61.6° |
| C09 | C08 | C07 | N24 | 177.5° | 180.0° |
| C09 | C08 | C07 | C26 | 67.7° | 61.5° |
| C09 | C08 | C07 | C03 | 173.3° | 180.0° |
| C09 | C08 | N24 | C25 | 16.5° | 0.0° |
| C09 | C08 | N24 | C02 | 166.0° | 180.0° |
| C08 | C09 | C10 | H6 | 2.0° | 5.9° |
| C27 | C07 | C08 | C26 | 121.9° | 123.1° |
| C27 | C07 | C08 | C03 | 119.0° | 118.4° |
| C27 | C07 | C08 | N24 | 123.3° | 118.4° |
| C27 | C07 | C26 | C03 | 121.7° | 123.1° |
| C27 | C07 | C03 | C02 | 114.0° | 118.4° |
| C27 | C07 | C03 | C04 | 61.7° | 61.7° |
| C27 | C07 | C26 | H23 | 180.0° | 178.3° |
| C27 | C07 | C26 | H24 | 60.0° | 58.3° |
| C27 | C07 | C26 | H25 | 60.0° | 61.7° |
| C07 | C27 | H26 | H27 | 120.0° | 120.0° |
| C07 | C27 | H26 | H28 | 120.0° | 120.0° |
| C07 | C27 | H27 | H28 | 120.0° | 120.0° |
| C08 | C07 | C26 | C03 | 116.6° | 113.8° |
| C07 | C08 | N24 | C25 | 166.0° | 180.0° |
| C07 | C08 | N24 | C02 | 11.5° | 0.0° |
| C08 | C07 | C03 | C02 | 5.0° | 0.0° |
| C08 | C07 | C03 | C04 | 179.3° | 180.0° |
| C07 | C08 | C09 | H5 | 173.0° | 176.4° |
| C08 | C07 | C26 | H23 | 58.3° | 55.2° |
| C08 | C07 | C26 | H24 | 61.7° | 64.7° |
| C08 | C07 | C26 | H25 | 178.3° | 175.3° |
| C08 | C07 | C27 | H26 | 180.0° | 175.2° |
| C08 | C07 | C27 | H27 | 60.0° | 64.8° |
| C08 | C07 | C27 | H28 | 60.0° | 55.2° |
| N24 | C08 | C07 | C26 | 114.8° | 118.5° |
| N24 | C08 | C07 | C03 | 4.2° | 0.0° |
| C08 | N24 | C25 | C02 | 177.0° | 180.0° |
| C08 | N24 | C02 | C03 | 14.9° | 0.0° |
| C08 | N24 | C02 | C01 | 174.8° | 179.9° |
| N24 | C08 | C09 | H5 | 4.0° | 3.6° |
| C08 | N24 | C25 | H20 | 180.0° | 94.8° |
| C08 | N24 | C25 | H21 | 60.0° | 145.1° |
| C08 | N24 | C25 | H22 | 60.0° | 25.2° |
| C26 | C07 | C03 | C02 | 124.1° | 118.4° |
| C26 | C07 | C03 | C04 | 60.2° | 61.5° |
| C07 | C26 | H23 | H24 | 120.0° | 120.0° |
| C07 | C26 | H23 | H25 | 120.0° | 120.0° |
| C07 | C26 | H24 | H25 | 120.0° | 120.0° |
| C26 | C07 | C27 | H26 | 58.3° | 61.7° |
| C26 | C07 | C27 | H27 | 61.8° | 58.3° |
| C26 | C07 | C27 | H28 | 178.3° | 178.3° |
| C07 | C03 | C02 | N24 | 12.0° | 0.0° |
| C07 | C03 | C02 | C04 | 176.3° | 179.9° |
| C07 | C03 | C02 | C01 | 176.4° | 180.0° |
| C07 | C03 | C04 | C05 | 175.4° | 180.0° |
| C07 | C03 | C04 | H2 | 4.6° | 0.1° |
| C03 | C07 | C26 | H23 | 58.4° | 58.6° |
| C03 | C07 | C26 | H24 | 178.4° | 178.6° |
| C03 | C07 | C26 | H25 | 61.7° | 61.4° |
| C03 | C07 | C27 | H26 | 63.4° | 61.5° |
| C03 | C07 | C27 | H27 | 176.6° | 178.5° |
| C03 | C07 | C27 | H28 | 56.6° | 58.5° |
| C25 | N24 | C02 | C03 | 162.6° | 180.0° |
| C25 | N24 | C02 | C01 | 7.8° | 0.1° |
| N24 | C25 | H20 | H21 | 120.0° | 120.1° |
| N24 | C25 | H20 | H22 | 120.0° | 120.0° |
| N24 | C25 | H21 | H22 | 120.0° | 120.0° |
| N24 | C02 | C03 | C01 | 171.7° | 179.9° |
| N24 | C02 | C03 | C04 | 171.7° | 180.0° |
| N24 | C02 | C01 | C06 | 169.5° | 180.0° |
| N24 | C02 | C01 | H1 | 10.5° | 0.2° |
| C02 | N24 | C25 | H20 | 3.0° | 85.1° |
| C02 | N24 | C25 | H21 | 123.0° | 34.9° |
| C02 | N24 | C25 | H22 | 117.0° | 154.9° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C03 | C02 | C01 | C06 | 0.1° | 0.1° |
| C03 | C02 | C01 | H1 | 179.9° | 179.7° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.0° | 0.1° |
| C03 | C04 | C05 | H2 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | H3 | 179.9° | 180.0° |
| C02 | C01 | C06 | H1 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C02 | C01 | C06 | H4 | 179.9° | 179.7° |
| C04 | C05 | C06 | C01 | 0.1° | 0.0° |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| C04 | C05 | C06 | H4 | 179.9° | 179.7° |
| C01 | C06 | C05 | H4 | 180.0° | 179.7° |
| C01 | C06 | C05 | H3 | 179.9° | 180.0° |
| C05 | C06 | C01 | H1 | 179.9° | 179.8° |
| C06 | C05 | C04 | H2 | 179.9° | 180.0° |
| H1 | C01 | C06 | H4 | 0.1° | 0.1° |
| H2 | C04 | C05 | H3 | 0.1° | 0.1° |
| H3 | C05 | C06 | H4 | 0.1° | 0.3° |
| H5 | C09 | C10 | H6 | 177.9° | 174.1° |
| H9 | C15 | C16 | H10 | 0.0° | 0.3° |
| H12 | C19 | C20 | H13 | 0.1° | 0.0° |
| H14 | C22 | H15 | H16 | 120.0° | 119.9° |
| H17 | C23 | H18 | H19 | 119.9° | 120.0° |
| H20 | C25 | H21 | H22 | 120.0° | 119.9° |
| H23 | C26 | H24 | H25 | 119.9° | 120.0° |
| H26 | C27 | H27 | H28 | 120.0° | 120.0° |
