A1EO7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C12 | C17 | sing | 1.42Å | 1.36Å | Aromatic |
| C12 | N09 | sing | 1.34Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C10 | N09 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| N09 | C08 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| C08 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.46Å | 1.53Å | |
| C07 | C06 | doub | 1.36Å | 1.32Å | |
| C06 | C05 | sing | 1.40Å | 1.53Å | |
| C05 | C04 | doub | 1.38Å | 1.32Å | |
| C04 | C20 | sing | 1.41Å | 1.49Å | |
| C04 | N03 | sing | 1.38Å | 1.47Å | |
| C20 | C21 | doub | 1.35Å | 1.47Å | |
| C02 | N03 | sing | 1.46Å | 1.45Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| N03 | C23 | sing | 1.38Å | 1.52Å | |
| C21 | C22 | sing | 1.47Å | 1.53Å | |
| C23 | C22 | doub | 1.41Å | 1.43Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.42Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 120.0° | 120.8° |
| C15 | C14 | C13 | 120.1° | 121.0° |
| C15 | C14 | H16 | 120.0° | 119.4° |
| C14 | C15 | H17 | 120.0° | 119.6° |
| C15 | C16 | C17 | 120.0° | 119.7° |
| C16 | C15 | H17 | 120.0° | 119.6° |
| C15 | C16 | H18 | 120.0° | 120.1° |
| C14 | C13 | C12 | 120.0° | 119.8° |
| C14 | C13 | H15 | 120.0° | 120.1° |
| C13 | C14 | H16 | 120.0° | 119.6° |
| C13 | C12 | C17 | 119.9° | 119.1° |
| C13 | C12 | N09 | 119.9° | 120.9° |
| C12 | C13 | H15 | 120.0° | 120.1° |
| C16 | C17 | C12 | 120.0° | 119.6° |
| C16 | C17 | C18 | 120.2° | 121.1° |
| C17 | C16 | H18 | 120.0° | 120.2° |
| C17 | C12 | N09 | 120.2° | 120.0° |
| C12 | C17 | C18 | 119.7° | 119.3° |
| C12 | N09 | C10 | 118.7° | 119.4° |
| C12 | N09 | C08 | 121.7° | 121.2° |
| C17 | C18 | C19 | 118.4° | 118.4° |
| C17 | C18 | H19 | 120.8° | 120.8° |
| N09 | C10 | C11 | 110.3° | 109.4° |
| C10 | N09 | C08 | 119.6° | 119.4° |
| N09 | C10 | H10 | 109.2° | 109.5° |
| N09 | C10 | H11 | 109.3° | 109.5° |
| C11 | C10 | H10 | 109.3° | 109.4° |
| C11 | C10 | H11 | 109.2° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.4° | 109.4° |
| C10 | C11 | H14 | 109.4° | 109.5° |
| N09 | C08 | C19 | 121.0° | 121.3° |
| N09 | C08 | C07 | 119.8° | 119.3° |
| C18 | C19 | C08 | 119.0° | 119.8° |
| C19 | C18 | H19 | 120.8° | 120.8° |
| C18 | C19 | H20 | 120.5° | 120.1° |
| C19 | C08 | C07 | 119.3° | 119.3° |
| C08 | C19 | H20 | 120.5° | 120.1° |
| C08 | C07 | C06 | 120.1° | 120.0° |
| C08 | C07 | H9 | 120.0° | 120.0° |
| C07 | C06 | C05 | 119.9° | 120.0° |
| C07 | C06 | H8 | 120.0° | 120.0° |
| C06 | C07 | H9 | 119.9° | 120.0° |
| C06 | C05 | C04 | 119.9° | 120.0° |
| C06 | C05 | H6 | 120.0° | 120.0° |
| C05 | C06 | H8 | 120.1° | 120.0° |
| C05 | C04 | C20 | 120.0° | 119.4° |
| C05 | C04 | N03 | 119.8° | 119.4° |
| C04 | C05 | H6 | 120.0° | 120.0° |
| C20 | C04 | N03 | 120.2° | 121.2° |
| C04 | C20 | C21 | 119.8° | 120.3° |
| C04 | C20 | H21 | 120.1° | 119.9° |
| C04 | N03 | C02 | 119.3° | 119.7° |
| C04 | N03 | C23 | 120.0° | 120.5° |
| C20 | C21 | C22 | 119.8° | 119.1° |
| C21 | C20 | H21 | 120.1° | 119.9° |
| C20 | C21 | H22 | 120.1° | 120.5° |
| N03 | C02 | C01 | 110.4° | 109.5° |
| C02 | N03 | C23 | 120.7° | 119.8° |
| N03 | C02 | H4 | 109.3° | 109.5° |
| N03 | C02 | H5 | 109.3° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 109.2° | 109.4° |
| C01 | C02 | H5 | 109.3° | 109.4° |
| N03 | C23 | C22 | 120.2° | 119.7° |
| N03 | C23 | C24 | 119.9° | 120.8° |
| C21 | C22 | C23 | 120.0° | 119.3° |
| C21 | C22 | C27 | 120.0° | 120.9° |
| C22 | C21 | H22 | 120.1° | 120.5° |
| C22 | C23 | C24 | 119.9° | 119.5° |
| C23 | C22 | C27 | 120.0° | 119.8° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C23 | C24 | H23 | 120.0° | 120.1° |
| C22 | C27 | C26 | 120.0° | 119.6° |
| C22 | C27 | H26 | 120.0° | 120.2° |
| C24 | C25 | C26 | 120.1° | 120.6° |
| C25 | C24 | H23 | 120.0° | 120.0° |
| C24 | C25 | H24 | 119.9° | 119.7° |
| C27 | C26 | C25 | 120.0° | 120.4° |
| C27 | C26 | H25 | 120.0° | 119.8° |
| C26 | C27 | H26 | 120.0° | 120.2° |
| C26 | C25 | H24 | 120.0° | 119.7° |
| C25 | C26 | H25 | 120.0° | 119.8° |
| H1 | C01 | H2 | 109.4° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H12 | C11 | H14 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H17 | 180.0° | 180.0° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | H15 | 179.9° | 180.0° |
| C14 | C15 | C16 | H18 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | C17 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.0° | 0.0° |
| C15 | C16 | C17 | C18 | 179.2° | 180.0° |
| C16 | C15 | C14 | H16 | 179.8° | 180.0° |
| C14 | C13 | C12 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.0° | 0.0° |
| C14 | C13 | C12 | N09 | 179.1° | 180.0° |
| C13 | C14 | C15 | H17 | 179.8° | 179.9° |
| C13 | C12 | C17 | C16 | 0.1° | 0.0° |
| C13 | C12 | C17 | N09 | 179.0° | 180.0° |
| C13 | C12 | C17 | C18 | 179.1° | 180.0° |
| C13 | C12 | N09 | C10 | 0.5° | 0.1° |
| C13 | C12 | N09 | C08 | 179.2° | 180.0° |
| C12 | C13 | C14 | H16 | 179.9° | 180.0° |
| C16 | C17 | C12 | C18 | 179.2° | 180.0° |
| C16 | C17 | C12 | N09 | 179.1° | 180.0° |
| C16 | C17 | C18 | C19 | 179.2° | 180.0° |
| C17 | C16 | C15 | H17 | 179.9° | 179.9° |
| C16 | C17 | C18 | H19 | 0.8° | 0.0° |
| C17 | C12 | N09 | C10 | 179.5° | 179.9° |
| C17 | C12 | N09 | C08 | 0.1° | 0.0° |
| C12 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C12 | C13 | H15 | 179.9° | 180.0° |
| C12 | C17 | C16 | H18 | 180.0° | 180.0° |
| C12 | C17 | C18 | H19 | 179.9° | 180.0° |
| N09 | C12 | C17 | C18 | 0.1° | 0.0° |
| C12 | N09 | C10 | C08 | 179.6° | 180.0° |
| C12 | N09 | C10 | C11 | 179.2° | 91.3° |
| C12 | N09 | C08 | C19 | 0.1° | 0.1° |
| C12 | N09 | C08 | C07 | 179.9° | 179.7° |
| C12 | N09 | C10 | H10 | 59.0° | 28.7° |
| C12 | N09 | C10 | H11 | 60.7° | 148.7° |
| N09 | C12 | C13 | H15 | 0.9° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C17 | C18 | C19 | C08 | 0.1° | 0.0° |
| C18 | C17 | C16 | H18 | 0.8° | 0.1° |
| C17 | C18 | C19 | H20 | 180.0° | 179.7° |
| N09 | C10 | C11 | H10 | 120.1° | 120.0° |
| N09 | C10 | C11 | H11 | 120.2° | 120.0° |
| C10 | N09 | C08 | C19 | 179.5° | 179.9° |
| C10 | N09 | C08 | C07 | 0.3° | 0.3° |
| N09 | C10 | H10 | H11 | 119.6° | 120.1° |
| N09 | C10 | C11 | H12 | 180.0° | 180.0° |
| N09 | C10 | C11 | H13 | 60.0° | 60.0° |
| N09 | C10 | C11 | H14 | 60.0° | 60.0° |
| C11 | C10 | N09 | C08 | 1.2° | 88.8° |
| C11 | C10 | H10 | H11 | 119.6° | 120.0° |
| C10 | C11 | H12 | H13 | 120.0° | 119.9° |
| C10 | C11 | H12 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H14 | 119.9° | 120.0° |
| N09 | C08 | C19 | C18 | 0.1° | 0.1° |
| N09 | C08 | C19 | C07 | 179.8° | 179.8° |
| N09 | C08 | C07 | C06 | 179.0° | 174.6° |
| N09 | C08 | C07 | H9 | 0.9° | 5.5° |
| C08 | N09 | C10 | H10 | 121.3° | 151.3° |
| C08 | N09 | C10 | H11 | 118.9° | 31.2° |
| N09 | C08 | C19 | H20 | 180.0° | 179.7° |
| C18 | C19 | C08 | H20 | 180.0° | 179.6° |
| C18 | C19 | C08 | C07 | 179.9° | 179.7° |
| C19 | C08 | C07 | C06 | 0.8° | 5.6° |
| C19 | C08 | C07 | H9 | 179.2° | 174.3° |
| C08 | C19 | C18 | H19 | 179.9° | 180.0° |
| C08 | C07 | C06 | H9 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 179.9° | 174.4° |
| C08 | C07 | C06 | H8 | 0.1° | 5.7° |
| C07 | C08 | C19 | H20 | 0.1° | 0.1° |
| C07 | C06 | C05 | H8 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 178.1° | 180.0° |
| C07 | C06 | C05 | H6 | 1.9° | 0.0° |
| C06 | C05 | C04 | H6 | 180.0° | 180.0° |
| C06 | C05 | C04 | C20 | 0.4° | 0.0° |
| C06 | C05 | C04 | N03 | 179.3° | 179.9° |
| C05 | C06 | C07 | H9 | 0.1° | 5.6° |
| C05 | C04 | C20 | N03 | 179.7° | 179.9° |
| C05 | C04 | C20 | C21 | 179.0° | 180.0° |
| C05 | C04 | N03 | C02 | 0.1° | 0.0° |
| C05 | C04 | N03 | C23 | 178.7° | 179.8° |
| C04 | C05 | C06 | H8 | 1.9° | 0.0° |
| C05 | C04 | C20 | H21 | 1.0° | 0.1° |
| C04 | C20 | C21 | H21 | 180.0° | 179.9° |
| C20 | C04 | N03 | C02 | 179.6° | 179.9° |
| C20 | C04 | N03 | C23 | 1.6° | 0.2° |
| C04 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C04 | C05 | H6 | 179.6° | 180.0° |
| C04 | C20 | C21 | H22 | 179.8° | 179.9° |
| N03 | C04 | C20 | C21 | 1.3° | 0.1° |
| C04 | N03 | C02 | C23 | 178.8° | 179.8° |
| C04 | N03 | C02 | C01 | 179.3° | 89.7° |
| C04 | N03 | C23 | C22 | 0.8° | 0.4° |
| C04 | N03 | C23 | C24 | 179.1° | 179.8° |
| C04 | N03 | C02 | H4 | 59.2° | 150.3° |
| C04 | N03 | C02 | H5 | 60.5° | 30.2° |
| N03 | C04 | C05 | H6 | 0.7° | 0.0° |
| N03 | C04 | C20 | H21 | 178.7° | 180.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.6° | 0.3° |
| C20 | C21 | C22 | C27 | 179.5° | 180.0° |
| N03 | C02 | C01 | H4 | 120.1° | 120.0° |
| N03 | C02 | C01 | H5 | 120.2° | 120.0° |
| C02 | N03 | C23 | C22 | 179.6° | 179.8° |
| C02 | N03 | C23 | C24 | 0.4° | 0.0° |
| N03 | C02 | C01 | H1 | 180.0° | 60.0° |
| N03 | C02 | C01 | H2 | 60.0° | 60.0° |
| N03 | C02 | C01 | H3 | 60.0° | 180.0° |
| N03 | C02 | H4 | H5 | 119.6° | 120.1° |
| C01 | C02 | N03 | C23 | 1.9° | 90.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 119.6° | 119.9° |
| N03 | C23 | C22 | C21 | 0.3° | 0.5° |
| N03 | C23 | C22 | C24 | 180.0° | 179.8° |
| N03 | C23 | C22 | C27 | 179.8° | 179.7° |
| N03 | C23 | C24 | C25 | 179.8° | 180.0° |
| C23 | N03 | C02 | H4 | 122.0° | 29.9° |
| C23 | N03 | C02 | H5 | 118.2° | 150.0° |
| N03 | C23 | C24 | H23 | 0.2° | 0.0° |
| C21 | C22 | C23 | C27 | 179.9° | 179.8° |
| C21 | C22 | C23 | C24 | 179.7° | 179.7° |
| C21 | C22 | C27 | C26 | 179.8° | 179.1° |
| C22 | C21 | C20 | H21 | 179.8° | 179.9° |
| C21 | C22 | C27 | H26 | 0.1° | 0.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.2° |
| C23 | C22 | C27 | C26 | 0.0° | 0.7° |
| C23 | C22 | C21 | H22 | 179.4° | 179.8° |
| C22 | C23 | C24 | H23 | 179.8° | 179.8° |
| C23 | C22 | C27 | H26 | 180.0° | 179.8° |
| C24 | C23 | C22 | C27 | 0.1° | 0.1° |
| C23 | C24 | C25 | H23 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C22 | C27 | C26 | H26 | 180.0° | 179.1° |
| C22 | C27 | C26 | C25 | 0.0° | 1.0° |
| C27 | C22 | C21 | H22 | 0.5° | 0.0° |
| C22 | C27 | C26 | H25 | 180.0° | 179.7° |
| C24 | C25 | C26 | C27 | 0.0° | 0.7° |
| C24 | C25 | C26 | H24 | 180.0° | 179.9° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C27 | C26 | C25 | H25 | 180.0° | 179.3° |
| C27 | C26 | C25 | H24 | 180.0° | 179.4° |
| C26 | C25 | C24 | H23 | 179.9° | 179.9° |
| C25 | C26 | C27 | H26 | 179.9° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.9° | 60.0° |
| H1 | C01 | C02 | H5 | 59.8° | 180.0° |
| H2 | C01 | C02 | H4 | 179.9° | 180.0° |
| H2 | C01 | C02 | H5 | 60.2° | 60.0° |
| H3 | C01 | C02 | H4 | 60.2° | 60.0° |
| H3 | C01 | C02 | H5 | 179.9° | 60.0° |
| H6 | C05 | C06 | H8 | 178.1° | 180.0° |
| H8 | C06 | C07 | H9 | 179.9° | 174.4° |
| H10 | C10 | C11 | H12 | 59.9° | 60.0° |
| H10 | C10 | C11 | H13 | 179.9° | 180.0° |
| H10 | C10 | C11 | H14 | 60.1° | 60.0° |
| H11 | C10 | C11 | H12 | 59.8° | 59.9° |
| H11 | C10 | C11 | H13 | 60.2° | 60.0° |
| H11 | C10 | C11 | H14 | 179.9° | 180.0° |
| H12 | C11 | H13 | H14 | 120.0° | 120.0° |
| H15 | C13 | C14 | H16 | 0.1° | 0.0° |
| H16 | C14 | C15 | H17 | 0.2° | 0.0° |
| H17 | C15 | C16 | H18 | 0.1° | 0.0° |
| H19 | C18 | C19 | H20 | 0.0° | 0.3° |
| H21 | C20 | C21 | H22 | 0.2° | 0.0° |
| H23 | C24 | C25 | H24 | 0.1° | 0.0° |
| H24 | C25 | C26 | H25 | 0.0° | 0.1° |
| H25 | C26 | C27 | H26 | 0.0° | 0.6° |
