A1EO8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | N08 | sing | 1.46Å | 1.45Å | |
| C13 | C12 | sing | 1.40Å | 1.32Å | |
| C13 | C14 | doub | 1.36Å | 1.52Å | |
| C15 | C14 | sing | 1.41Å | 1.31Å | |
| C15 | S16 | sing | 1.76Å | 1.62Å | Aromatic |
| C15 | N23 | doub | 1.30Å | 1.52Å | Aromatic |
| C17 | C22 | doub | 1.40Å | 1.49Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | S16 | sing | 1.76Å | 1.64Å | Aromatic |
| C20 | C21 | doub | 1.37Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.45Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.37Å | Aromatic |
| C24 | N23 | sing | 1.46Å | 1.45Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C12 | C07 | doub | 1.38Å | 1.53Å | |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C01 | C02 | doub | 1.37Å | 1.38Å | Aromatic |
| C01 | C09 | sing | 1.40Å | 1.42Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | S06 | sing | 1.77Å | 1.74Å | |
| C05 | C09 | doub | 1.40Å | 1.37Å | Aromatic |
| S06 | C07 | sing | 1.77Å | 1.74Å | |
| C07 | N08 | sing | 1.36Å | 1.31Å | |
| N08 | C09 | sing | 1.38Å | 1.35Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C01 | H16 | sing | 1.08Å | 1.08Å | |
| C02 | H17 | sing | 1.08Å | 1.08Å | |
| C03 | H18 | sing | 1.08Å | 1.08Å | |
| C04 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | N23 | sing | 1.34Å | 1.70Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N08 | 110.3° | 109.5° |
| C11 | C10 | H1 | 109.3° | 109.5° |
| C11 | C10 | H2 | 109.3° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.4° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | N08 | C07 | 121.1° | 121.0° |
| C10 | N08 | C09 | 121.1° | 121.0° |
| N08 | C10 | H1 | 109.2° | 109.5° |
| N08 | C10 | H2 | 109.3° | 109.4° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | C07 | 120.0° | 120.0° |
| C12 | C13 | H3 | 120.0° | 120.0° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| C13 | C14 | H20 | 120.0° | 120.0° |
| C14 | C15 | S16 | 125.9° | 124.9° |
| C14 | C15 | N23 | 126.4° | 124.9° |
| C15 | C14 | H20 | 120.0° | 120.0° |
| S16 | C15 | N23 | 107.7° | 110.3° |
| C15 | S16 | C17 | 107.8° | 90.5° |
| C15 | N23 | C24 | 125.2° | 121.1° |
| C15 | N23 | C22 | 108.1° | 117.7° |
| C22 | C17 | C18 | 120.0° | 120.4° |
| C22 | C17 | S16 | 108.0° | 108.5° |
| C17 | C22 | C21 | 119.9° | 118.4° |
| C17 | C22 | N23 | 108.4° | 113.0° |
| C18 | C17 | S16 | 132.0° | 131.1° |
| C17 | C18 | C19 | 120.0° | 120.2° |
| C17 | C18 | H14 | 120.0° | 119.9° |
| C21 | C20 | C19 | 120.0° | 120.6° |
| C20 | C21 | C22 | 120.1° | 120.4° |
| C21 | C20 | H4 | 120.0° | 119.7° |
| C20 | C21 | H5 | 120.0° | 119.8° |
| C20 | C19 | C18 | 120.0° | 120.0° |
| C19 | C20 | H4 | 120.0° | 119.7° |
| C20 | C19 | H15 | 120.0° | 120.0° |
| C22 | C21 | H5 | 119.9° | 119.8° |
| C21 | C22 | N23 | 131.7° | 128.6° |
| N23 | C24 | C25 | 110.3° | 109.5° |
| N23 | C24 | H7 | 109.3° | 109.5° |
| N23 | C24 | H8 | 109.2° | 109.5° |
| C24 | N23 | C22 | 126.7° | 121.2° |
| C25 | C24 | H7 | 109.3° | 109.5° |
| C25 | C24 | H8 | 109.3° | 109.5° |
| C24 | C25 | H21 | 109.5° | 109.5° |
| C24 | C25 | H22 | 109.5° | 109.5° |
| C24 | C25 | H23 | 109.4° | 109.5° |
| C12 | C07 | S06 | 126.9° | 127.0° |
| C12 | C07 | N08 | 126.8° | 127.0° |
| C07 | C12 | H12 | 120.0° | 120.0° |
| C19 | C18 | H14 | 120.0° | 119.9° |
| C18 | C19 | H15 | 120.0° | 119.9° |
| C02 | C01 | C09 | 120.0° | 120.8° |
| C01 | C02 | C03 | 120.1° | 120.8° |
| C02 | C01 | H16 | 120.0° | 119.6° |
| C01 | C02 | H17 | 120.0° | 119.5° |
| C01 | C09 | C05 | 120.0° | 117.5° |
| C01 | C09 | N08 | 124.0° | 127.7° |
| C09 | C01 | H16 | 120.0° | 119.6° |
| C02 | C03 | C04 | 119.9° | 119.5° |
| C03 | C02 | H17 | 119.9° | 119.6° |
| C02 | C03 | H18 | 120.0° | 120.3° |
| C03 | C04 | C05 | 120.1° | 120.0° |
| C04 | C03 | H18 | 120.0° | 120.3° |
| C03 | C04 | H19 | 119.9° | 120.1° |
| C04 | C05 | S06 | 135.3° | 132.1° |
| C04 | C05 | C09 | 120.0° | 121.5° |
| C05 | C04 | H19 | 120.0° | 120.0° |
| S06 | C05 | C09 | 104.7° | 106.4° |
| C05 | S06 | C07 | 95.3° | 94.9° |
| C05 | C09 | N08 | 116.0° | 114.8° |
| S06 | C07 | N08 | 106.2° | 106.0° |
| C07 | N08 | C09 | 117.8° | 118.0° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H7 | C24 | H8 | 109.4° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H21 | C25 | H22 | 109.5° | 109.5° |
| H21 | C25 | H23 | 109.5° | 109.4° |
| H22 | C25 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N08 | H1 | 120.1° | 120.0° |
| C11 | C10 | N08 | H2 | 120.1° | 120.0° |
| C11 | C10 | N08 | C07 | 1.5° | 90.0° |
| C11 | C10 | N08 | C09 | 178.9° | 90.0° |
| C11 | C10 | H1 | H2 | 119.7° | 120.0° |
| C10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H11 | 120.0° | 120.0° |
| C10 | C11 | H10 | H11 | 120.0° | 120.0° |
| C10 | N08 | C07 | C12 | 2.7° | 0.0° |
| C10 | N08 | C09 | C01 | 0.2° | 0.0° |
| C10 | N08 | C09 | C05 | 179.7° | 180.0° |
| C10 | N08 | C07 | S06 | 179.7° | 180.0° |
| C10 | N08 | C07 | C09 | 179.7° | 180.0° |
| N08 | C10 | H1 | H2 | 119.6° | 119.9° |
| N08 | C10 | C11 | H9 | 180.0° | 60.0° |
| N08 | C10 | C11 | H10 | 60.0° | 60.0° |
| N08 | C10 | C11 | H11 | 60.0° | 180.0° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 178.2° | 180.0° |
| C13 | C12 | C07 | H12 | 180.0° | 180.0° |
| C13 | C12 | C07 | S06 | 3.1° | 0.0° |
| C13 | C12 | C07 | N08 | 179.8° | 180.0° |
| C12 | C13 | C14 | H20 | 1.8° | 0.0° |
| C13 | C14 | C15 | H20 | 180.0° | 180.0° |
| C13 | C14 | C15 | S16 | 1.1° | 0.1° |
| C13 | C14 | C15 | N23 | 179.3° | 179.7° |
| C14 | C13 | C12 | C07 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 0.0° | 0.0° |
| C14 | C15 | S16 | N23 | 179.7° | 179.7° |
| C14 | C15 | S16 | C17 | 178.5° | 180.0° |
| C14 | C15 | N23 | C24 | 0.8° | 0.0° |
| C15 | C14 | C13 | H3 | 1.7° | 0.0° |
| C14 | C15 | N23 | C22 | 179.6° | 180.0° |
| C15 | S16 | C17 | C22 | 2.3° | 0.2° |
| C15 | S16 | C17 | C18 | 179.1° | 179.8° |
| S16 | C15 | N23 | C24 | 178.9° | 179.7° |
| S16 | C15 | C14 | H20 | 178.9° | 180.0° |
| S16 | C15 | N23 | C22 | 0.7° | 0.3° |
| C15 | N23 | C22 | C17 | 0.7° | 0.1° |
| N23 | C15 | S16 | C17 | 1.8° | 0.3° |
| C15 | N23 | C22 | C21 | 178.3° | 179.9° |
| C15 | N23 | C24 | C22 | 179.6° | 180.0° |
| C15 | N23 | C24 | C25 | 0.3° | 90.0° |
| C15 | N23 | C24 | H7 | 120.4° | 150.0° |
| C15 | N23 | C24 | H8 | 119.9° | 30.0° |
| N23 | C15 | C14 | H20 | 0.7° | 0.3° |
| C22 | C17 | C18 | S16 | 176.5° | 180.0° |
| C17 | C22 | C21 | C20 | 0.1° | 0.0° |
| C17 | C22 | C21 | N23 | 178.9° | 180.0° |
| C17 | C22 | N23 | C24 | 179.6° | 179.8° |
| C22 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C22 | C21 | H5 | 179.9° | 179.9° |
| C22 | C17 | C18 | H14 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C22 | C21 | 0.1° | 0.1° |
| C17 | C18 | C19 | H14 | 180.0° | 179.9° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C18 | C17 | C22 | N23 | 179.0° | 180.0° |
| S16 | C17 | C22 | C21 | 177.3° | 179.9° |
| S16 | C17 | C18 | C19 | 176.5° | 179.9° |
| S16 | C17 | C18 | H14 | 3.5° | 0.0° |
| S16 | C17 | C22 | N23 | 1.8° | 0.1° |
| C21 | C20 | C19 | H4 | 180.0° | 180.0° |
| C20 | C21 | C22 | H5 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.0° | 0.0° |
| C21 | C20 | C19 | H15 | 180.0° | 180.0° |
| C20 | C21 | C22 | N23 | 178.8° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C19 | C20 | C21 | H5 | 180.0° | 179.9° |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C21 | C22 | N23 | C24 | 1.4° | 0.2° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| N23 | C24 | C25 | H7 | 120.1° | 120.0° |
| N23 | C24 | C25 | H8 | 120.1° | 120.0° |
| N23 | C24 | H7 | H8 | 119.6° | 120.0° |
| N23 | C24 | C25 | H21 | 180.0° | 60.0° |
| N23 | C24 | C25 | H22 | 60.0° | 179.9° |
| N23 | C24 | C25 | H23 | 60.0° | 60.0° |
| C25 | C24 | H7 | H8 | 119.6° | 120.0° |
| C24 | C25 | H21 | H22 | 120.0° | 120.0° |
| C24 | C25 | H21 | H23 | 120.0° | 120.0° |
| C24 | C25 | H22 | H23 | 120.0° | 120.0° |
| C25 | C24 | N23 | C22 | 179.3° | 90.0° |
| C12 | C07 | S06 | C05 | 177.6° | 180.0° |
| C12 | C07 | S06 | N08 | 177.6° | 180.0° |
| C12 | C07 | N08 | C09 | 177.6° | 180.0° |
| C07 | C12 | C13 | H3 | 0.0° | 0.0° |
| C18 | C19 | C20 | H4 | 180.0° | 180.0° |
| C02 | C01 | C09 | H16 | 180.0° | 179.7° |
| C01 | C02 | C03 | H17 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C09 | C05 | 0.0° | 0.0° |
| C02 | C01 | C09 | N08 | 179.6° | 180.0° |
| C01 | C02 | C03 | H18 | 179.9° | 179.9° |
| C09 | C01 | C02 | C03 | 0.1° | 0.0° |
| C01 | C09 | C05 | C04 | 0.1° | 0.0° |
| C01 | C09 | C05 | S06 | 179.5° | 180.0° |
| C01 | C09 | C05 | N08 | 179.6° | 180.0° |
| C01 | C09 | N08 | C07 | 179.5° | 180.0° |
| C09 | C01 | C02 | H17 | 179.9° | 180.0° |
| C02 | C03 | C04 | H18 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C03 | C02 | C01 | H16 | 179.9° | 179.7° |
| C02 | C03 | C04 | H19 | 180.0° | 180.0° |
| C03 | C04 | C05 | H19 | 180.0° | 180.0° |
| C03 | C04 | C05 | S06 | 179.3° | 180.0° |
| C03 | C04 | C05 | C09 | 0.1° | 0.0° |
| C04 | C03 | C02 | H17 | 179.9° | 180.0° |
| C04 | C05 | S06 | C09 | 179.3° | 180.0° |
| C04 | C05 | S06 | C07 | 179.4° | 180.0° |
| C04 | C05 | C09 | N08 | 179.5° | 180.0° |
| C05 | C04 | C03 | H18 | 180.0° | 180.0° |
| C05 | S06 | C07 | N08 | 0.0° | 0.0° |
| S06 | C05 | C09 | N08 | 0.1° | 0.0° |
| S06 | C05 | C04 | H19 | 0.7° | 0.0° |
| C09 | C05 | S06 | C07 | 0.1° | 0.0° |
| C05 | C09 | N08 | C07 | 0.1° | 0.0° |
| C05 | C09 | C01 | H16 | 180.0° | 179.7° |
| C09 | C05 | C04 | H19 | 179.9° | 180.0° |
| S06 | C07 | N08 | C09 | 0.0° | 0.0° |
| S06 | C07 | C12 | H12 | 176.9° | 180.0° |
| C07 | N08 | C10 | H1 | 118.6° | 30.0° |
| C07 | N08 | C10 | H2 | 121.6° | 149.9° |
| N08 | C07 | C12 | H12 | 0.2° | 0.0° |
| C09 | N08 | C10 | H1 | 61.0° | 150.0° |
| C09 | N08 | C10 | H2 | 58.7° | 30.0° |
| N08 | C09 | C01 | H16 | 0.4° | 0.3° |
| H1 | C10 | C11 | H9 | 59.9° | 60.0° |
| H1 | C10 | C11 | H10 | 60.1° | 180.0° |
| H1 | C10 | C11 | H11 | 179.9° | 60.0° |
| H2 | C10 | C11 | H9 | 59.9° | 180.0° |
| H2 | C10 | C11 | H10 | 179.9° | 60.0° |
| H2 | C10 | C11 | H11 | 60.1° | 60.0° |
| H3 | C13 | C12 | H12 | NaN° | 180.0° |
| H3 | C13 | C14 | H20 | 178.3° | 180.0° |
| H4 | C20 | C21 | H5 | 0.0° | 0.1° |
| H4 | C20 | C19 | H15 | 0.0° | 0.0° |
| H5 | C21 | C22 | N23 | 1.2° | 0.1° |
| H7 | C24 | C25 | H21 | 59.9° | 60.1° |
| H7 | C24 | C25 | H22 | 179.9° | 59.9° |
| H7 | C24 | C25 | H23 | 60.1° | 180.0° |
| H7 | C24 | N23 | C22 | 59.2° | 30.0° |
| H8 | C24 | C25 | H21 | 59.9° | 180.0° |
| H8 | C24 | C25 | H22 | 60.1° | 60.0° |
| H8 | C24 | C25 | H23 | 179.9° | 60.0° |
| H8 | C24 | N23 | C22 | 60.5° | 150.0° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H14 | C18 | C19 | H15 | 0.1° | 0.0° |
| H16 | C01 | C02 | H17 | 0.1° | 0.3° |
| H17 | C02 | C03 | H18 | 0.1° | 0.1° |
| H18 | C03 | C04 | H19 | 0.0° | 0.1° |
| H21 | C25 | H22 | H23 | 120.0° | 120.0° |
