A1ELY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | N22 | sing | 1.32Å | 1.32Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | O09 | sing | 1.34Å | 1.31Å | Aromatic |
| C08 | C07 | doub | 1.34Å | 1.41Å | Aromatic |
| O09 | C03 | sing | 1.34Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N22 | C21 | doub | 1.32Å | 1.33Å | Aromatic |
| C07 | C02 | sing | 1.46Å | 1.46Å | Aromatic |
| C03 | C02 | doub | 1.41Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.43Å | Aromatic |
| O17 | C04 | sing | 1.36Å | 1.39Å | |
| O17 | C18 | sing | 1.43Å | 1.41Å | |
| C02 | C01 | sing | 1.40Å | 1.43Å | Aromatic |
| C04 | N05 | doub | 1.32Å | 1.30Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.45Å | |
| C11 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | N06 | doub | 1.32Å | 1.31Å | Aromatic |
| C01 | N10 | sing | 1.39Å | 1.44Å | |
| N05 | N06 | sing | 1.28Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.54Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| N10 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | N22 | 122.8° | 120.7° |
| C23 | C24 | C19 | 119.1° | 119.2° |
| C23 | C24 | H5 | 120.5° | 120.4° |
| C24 | C23 | H13 | 118.6° | 119.6° |
| C23 | N22 | C21 | 119.1° | 121.7° |
| N22 | C23 | H13 | 118.6° | 119.6° |
| C12 | C13 | C14 | 119.6° | 120.0° |
| C13 | C12 | C11 | 119.6° | 120.0° |
| C12 | C13 | H1 | 120.2° | 120.0° |
| C13 | C12 | H8 | 120.2° | 120.0° |
| C13 | C14 | C15 | 120.9° | 120.2° |
| C14 | C13 | H1 | 120.2° | 120.0° |
| C13 | C14 | H9 | 119.5° | 119.9° |
| C12 | C11 | N10 | 122.1° | 120.1° |
| C12 | C11 | C16 | 120.4° | 119.8° |
| C11 | C12 | H8 | 120.2° | 120.0° |
| C24 | C19 | C18 | 122.5° | 120.8° |
| C24 | C19 | C20 | 117.3° | 118.4° |
| C19 | C24 | H5 | 120.4° | 120.4° |
| O09 | C08 | C07 | 109.6° | 110.1° |
| C08 | O09 | C03 | 110.6° | 110.9° |
| O09 | C08 | H7 | 125.2° | 125.0° |
| C08 | C07 | C02 | 105.2° | 106.1° |
| C08 | C07 | H6 | 127.4° | 126.9° |
| C07 | C08 | H7 | 125.2° | 124.9° |
| O09 | C03 | C02 | 110.1° | 107.3° |
| O09 | C03 | C04 | 133.0° | 135.2° |
| C14 | C15 | C16 | 119.0° | 120.1° |
| C14 | C15 | H2 | 120.5° | 119.9° |
| C15 | C14 | H9 | 119.6° | 120.0° |
| N22 | C21 | C20 | 122.1° | 120.7° |
| N22 | C21 | H4 | 119.0° | 119.6° |
| C07 | C02 | C03 | 104.4° | 105.6° |
| C07 | C02 | C01 | 136.0° | 136.1° |
| C02 | C07 | H6 | 127.4° | 126.9° |
| C02 | C03 | C04 | 116.8° | 117.5° |
| C03 | C02 | C01 | 119.5° | 118.3° |
| C03 | C04 | O17 | 120.1° | 120.3° |
| C03 | C04 | N05 | 120.4° | 119.4° |
| C04 | O17 | C18 | 113.0° | 117.0° |
| O17 | C04 | N05 | 119.4° | 120.3° |
| O17 | C18 | C19 | 113.8° | 109.4° |
| O17 | C18 | H11 | 108.4° | 109.5° |
| O17 | C18 | H12 | 108.4° | 109.5° |
| C02 | C01 | N06 | 118.5° | 119.0° |
| C02 | C01 | N10 | 120.8° | 120.5° |
| C04 | N05 | N06 | 121.9° | 123.2° |
| N10 | C11 | C16 | 117.5° | 120.1° |
| C11 | N10 | C01 | 124.9° | 120.0° |
| C11 | N10 | H14 | 117.6° | 120.1° |
| C11 | C16 | C15 | 120.4° | 120.0° |
| C11 | C16 | H10 | 119.8° | 120.0° |
| N06 | C01 | N10 | 120.7° | 120.5° |
| C01 | N06 | N05 | 122.8° | 122.6° |
| C01 | N10 | H14 | 117.5° | 120.0° |
| C16 | C15 | H2 | 120.5° | 120.0° |
| C15 | C16 | H10 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.8° |
| C19 | C18 | H11 | 108.4° | 109.5° |
| C19 | C18 | H12 | 108.4° | 109.5° |
| C19 | C20 | C21 | 119.5° | 119.2° |
| C19 | C20 | H3 | 120.2° | 120.4° |
| C21 | C20 | H3 | 120.2° | 120.4° |
| C20 | C21 | H4 | 118.9° | 119.7° |
| H11 | C18 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | N22 | H13 | 180.0° | 179.8° |
| C23 | C24 | C19 | H5 | 180.0° | 180.0° |
| C24 | C23 | N22 | C21 | 0.4° | 0.3° |
| C23 | C24 | C19 | C18 | 179.6° | 180.0° |
| C23 | C24 | C19 | C20 | 0.0° | 0.0° |
| N22 | C23 | C24 | C19 | 0.4° | 0.3° |
| C23 | N22 | C21 | C20 | 0.1° | 0.0° |
| C23 | N22 | C21 | H4 | 179.8° | 180.0° |
| N22 | C23 | C24 | H5 | 179.6° | 179.8° |
| C12 | C13 | C14 | H1 | 180.0° | 179.6° |
| C13 | C12 | C11 | H8 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C11 | N10 | 178.9° | 180.0° |
| C13 | C12 | C11 | C16 | 1.4° | 0.2° |
| C12 | C13 | C14 | H9 | 179.8° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.1° |
| C13 | C14 | C15 | H9 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C13 | C14 | C15 | H2 | 179.7° | 180.0° |
| C14 | C13 | C12 | H8 | 179.7° | 180.0° |
| C12 | C11 | N10 | C16 | 179.7° | 179.8° |
| C12 | C11 | N10 | C01 | 11.1° | 33.0° |
| C12 | C11 | C16 | C15 | 1.9° | 0.1° |
| C11 | C12 | C13 | H1 | 179.6° | 179.8° |
| C12 | C11 | C16 | H10 | 178.1° | 179.9° |
| C12 | C11 | N10 | H14 | 168.9° | 147.1° |
| C24 | C19 | C18 | O17 | 23.9° | 90.0° |
| C24 | C19 | C18 | C20 | 179.5° | 180.0° |
| C24 | C19 | C20 | C21 | 0.5° | 0.3° |
| C24 | C19 | C20 | H3 | 179.5° | 180.0° |
| C24 | C19 | C18 | H11 | 144.5° | 150.0° |
| C24 | C19 | C18 | H12 | 96.8° | 30.0° |
| C19 | C24 | C23 | H13 | 179.6° | 180.0° |
| O09 | C08 | C07 | H7 | 180.0° | 179.9° |
| O09 | C08 | C07 | C02 | 0.4° | 0.0° |
| C08 | O09 | C03 | C02 | 0.7° | 0.0° |
| C08 | O09 | C03 | C04 | 179.9° | 180.0° |
| O09 | C08 | C07 | H6 | 179.6° | 180.0° |
| C07 | C08 | O09 | C03 | 0.6° | 0.0° |
| C08 | C07 | C02 | H6 | 180.0° | 179.9° |
| C08 | C07 | C02 | C03 | 0.0° | 0.0° |
| C08 | C07 | C02 | C01 | 179.7° | 180.0° |
| O09 | C03 | C02 | C07 | 0.4° | 0.0° |
| O09 | C03 | C02 | C04 | 179.4° | 180.0° |
| O09 | C03 | C04 | O17 | 1.0° | 0.0° |
| O09 | C03 | C02 | C01 | 179.8° | 180.0° |
| O09 | C03 | C04 | N05 | 179.3° | 180.0° |
| C03 | O09 | C08 | H7 | 179.4° | 180.0° |
| C14 | C15 | C16 | C11 | 1.3° | 0.1° |
| C14 | C15 | C16 | H2 | 180.0° | 179.9° |
| C15 | C14 | C13 | H1 | 179.8° | 179.7° |
| C14 | C15 | C16 | H10 | 178.6° | 179.9° |
| N22 | C21 | C20 | C19 | 0.6° | 0.3° |
| N22 | C21 | C20 | H4 | 180.0° | 180.0° |
| N22 | C21 | C20 | H3 | 179.5° | 180.0° |
| C21 | N22 | C23 | H13 | 179.6° | 180.0° |
| C07 | C02 | C03 | C01 | 179.8° | 180.0° |
| C07 | C02 | C03 | C04 | 179.8° | 180.0° |
| C07 | C02 | C01 | N06 | 179.4° | 180.0° |
| C07 | C02 | C01 | N10 | 1.2° | 0.2° |
| C02 | C07 | C08 | H7 | 179.7° | 180.0° |
| C02 | C03 | C04 | O17 | 179.8° | 180.0° |
| C02 | C03 | C04 | N05 | 0.1° | 0.1° |
| C03 | C02 | C01 | N06 | 0.3° | 0.0° |
| C03 | C02 | C01 | N10 | 178.5° | 179.7° |
| C03 | C02 | C07 | H6 | 180.0° | 180.0° |
| C03 | C04 | O17 | N05 | 179.8° | 179.9° |
| C03 | C04 | O17 | C18 | 139.9° | 180.0° |
| C04 | C03 | C02 | C01 | 0.4° | 0.0° |
| C03 | C04 | N05 | N06 | 1.1° | 0.1° |
| O17 | C04 | N05 | N06 | 178.7° | 180.0° |
| C04 | O17 | C18 | C19 | 152.2° | 180.0° |
| C04 | O17 | C18 | H11 | 31.6° | 60.0° |
| C04 | O17 | C18 | H12 | 87.1° | 60.0° |
| C18 | O17 | C04 | N05 | 39.8° | 0.0° |
| O17 | C18 | C19 | H11 | 120.7° | 120.0° |
| O17 | C18 | C19 | H12 | 120.6° | 120.0° |
| O17 | C18 | C19 | C20 | 156.6° | 90.0° |
| O17 | C18 | H11 | H12 | 118.0° | 120.0° |
| C02 | C01 | N10 | C11 | 151.7° | 174.5° |
| C02 | C01 | N06 | N10 | 178.2° | 179.7° |
| C02 | C01 | N06 | N05 | 1.5° | 0.0° |
| C01 | C02 | C07 | H6 | 0.3° | 0.1° |
| C02 | C01 | N10 | H14 | 28.3° | 5.5° |
| C04 | N05 | N06 | C01 | 1.9° | 0.1° |
| C11 | N10 | C01 | N06 | 30.2° | 5.7° |
| C11 | N10 | C01 | H14 | 180.0° | 179.9° |
| N10 | C11 | C16 | C15 | 178.3° | 180.0° |
| N10 | C11 | C12 | H8 | 1.1° | 0.2° |
| N10 | C11 | C16 | H10 | 1.7° | 0.1° |
| C16 | C11 | N10 | C01 | 168.7° | 147.2° |
| C11 | C16 | C15 | H10 | 180.0° | 179.9° |
| C11 | C16 | C15 | H2 | 178.7° | 180.0° |
| C16 | C11 | C12 | H8 | 178.6° | 180.0° |
| C16 | C11 | N10 | H14 | 11.3° | 32.7° |
| N06 | C01 | N10 | H14 | 149.8° | 174.2° |
| N10 | C01 | N06 | N05 | 179.6° | 179.7° |
| C16 | C15 | C14 | H9 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 179.9° | 179.8° |
| C18 | C19 | C20 | H3 | 0.0° | 0.0° |
| C18 | C19 | C24 | H5 | 0.4° | 0.0° |
| C19 | C18 | H11 | H12 | 118.0° | 120.0° |
| C19 | C20 | C21 | H3 | 180.0° | 179.7° |
| C19 | C20 | C21 | H4 | 179.4° | 179.7° |
| C20 | C19 | C24 | H5 | 180.0° | 179.9° |
| C20 | C19 | C18 | H11 | 35.9° | 30.0° |
| C20 | C19 | C18 | H12 | 82.8° | 150.0° |
| H1 | C13 | C12 | H8 | 0.3° | 0.4° |
| H1 | C13 | C14 | H9 | 0.2° | 0.4° |
| H2 | C15 | C14 | H9 | 0.2° | 0.1° |
| H2 | C15 | C16 | H10 | 1.3° | 0.0° |
| H3 | C20 | C21 | H4 | 0.6° | 0.0° |
| H5 | C24 | C23 | H13 | 0.4° | 0.0° |
| H6 | C07 | C08 | H7 | 0.3° | 0.1° |
