A1LY3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| O09 | C01 | sing | 1.43Å | 1.40Å | |
| O09 | C10 | sing | 1.43Å | 1.40Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| N06 | C07 | doub | 1.31Å | 1.32Å | Aromatic |
| N06 | C05 | sing | 1.34Å | 1.32Å | Aromatic |
| C07 | N08 | sing | 1.35Å | 1.32Å | Aromatic |
| C05 | C04 | doub | 1.35Å | 1.38Å | Aromatic |
| N08 | C04 | sing | 1.37Å | 1.32Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| N08 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.0° |
| C12 | C13 | H3 | 120.1° | 120.0° |
| C13 | C12 | H13 | 120.0° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.8° | 120.0° |
| C12 | C11 | C16 | 120.1° | 120.0° |
| C11 | C12 | H13 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.1° |
| C14 | C15 | H4 | 120.0° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.1° |
| C01 | O09 | C10 | 113.6° | 114.0° |
| O09 | C01 | C02 | 107.5° | 109.5° |
| O09 | C01 | H5 | 110.0° | 109.4° |
| O09 | C01 | H6 | 110.0° | 109.5° |
| O09 | C10 | C11 | 108.0° | 109.5° |
| O09 | C10 | H1 | 109.8° | 109.5° |
| O09 | C10 | H2 | 109.9° | 109.5° |
| C10 | C11 | C16 | 120.0° | 120.0° |
| C11 | C10 | H1 | 109.8° | 109.5° |
| C11 | C10 | H2 | 109.8° | 109.5° |
| C11 | C16 | C15 | 119.9° | 120.0° |
| C11 | C16 | H15 | 120.0° | 120.0° |
| C01 | C02 | C03 | 112.8° | 109.5° |
| C02 | C01 | H5 | 110.0° | 109.5° |
| C02 | C01 | H6 | 110.0° | 109.5° |
| C01 | C02 | H7 | 108.6° | 109.5° |
| C01 | C02 | H8 | 108.6° | 109.5° |
| C16 | C15 | H4 | 120.0° | 120.0° |
| C15 | C16 | H15 | 120.0° | 120.0° |
| C02 | C03 | C04 | 111.3° | 109.5° |
| C03 | C02 | H7 | 108.6° | 109.5° |
| C03 | C02 | H8 | 108.6° | 109.4° |
| C02 | C03 | H9 | 109.0° | 109.5° |
| C02 | C03 | H10 | 109.0° | 109.5° |
| C07 | N06 | C05 | 108.4° | 109.3° |
| N06 | C07 | N08 | 109.1° | 108.6° |
| N06 | C07 | H12 | 125.5° | 125.7° |
| N06 | C05 | C04 | 107.3° | 108.0° |
| N06 | C05 | H11 | 126.4° | 126.0° |
| C07 | N08 | C04 | 108.8° | 107.2° |
| N08 | C07 | H12 | 125.4° | 125.6° |
| C07 | N08 | H17 | 125.6° | 126.4° |
| C05 | C04 | N08 | 106.5° | 106.8° |
| C05 | C04 | C03 | 126.6° | 126.6° |
| C04 | C05 | H11 | 126.4° | 126.0° |
| N08 | C04 | C03 | 126.9° | 126.6° |
| C04 | N08 | H17 | 125.6° | 126.4° |
| C04 | C03 | H9 | 109.0° | 109.5° |
| C04 | C03 | H10 | 109.0° | 109.4° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H7 | C02 | H8 | 109.5° | 109.5° |
| H9 | C03 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H3 | 180.0° | 179.8° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C11 | C10 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H4 | 180.0° | 179.9° |
| C14 | C13 | C12 | H13 | 179.9° | 180.0° |
| C12 | C11 | C10 | O09 | 4.9° | 90.0° |
| C12 | C11 | C10 | C16 | 179.8° | 180.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.0° |
| C12 | C11 | C10 | H1 | 124.6° | 30.0° |
| C12 | C11 | C10 | H2 | 114.9° | 150.0° |
| C11 | C12 | C13 | H3 | 179.9° | 179.8° |
| C12 | C11 | C16 | H15 | 179.9° | 180.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.1° |
| C14 | C15 | C16 | H4 | 180.0° | 180.0° |
| C15 | C14 | C13 | H3 | 180.0° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C01 | O09 | C10 | C11 | 149.9° | 180.0° |
| O09 | C01 | C02 | H5 | 119.7° | 120.0° |
| O09 | C01 | C02 | H6 | 119.7° | 120.0° |
| O09 | C01 | C02 | C03 | 172.6° | 180.0° |
| C01 | O09 | C10 | H1 | 30.1° | 60.0° |
| C01 | O09 | C10 | H2 | 90.3° | 60.0° |
| O09 | C01 | H5 | H6 | 120.9° | 119.9° |
| O09 | C01 | C02 | H7 | 52.1° | 60.0° |
| O09 | C01 | C02 | H8 | 66.9° | 60.0° |
| O09 | C10 | C11 | H1 | 119.8° | 120.0° |
| O09 | C10 | C11 | H2 | 119.8° | 120.0° |
| O09 | C10 | C11 | C16 | 175.0° | 90.0° |
| C10 | O09 | C01 | C02 | 79.3° | 180.0° |
| O09 | C10 | H1 | H2 | 120.7° | 120.0° |
| C10 | O09 | C01 | H5 | 161.0° | 59.9° |
| C10 | O09 | C01 | H6 | 40.4° | 60.0° |
| C10 | C11 | C16 | C15 | 179.9° | 180.0° |
| C11 | C10 | H1 | H2 | 120.7° | 120.0° |
| C10 | C11 | C12 | H13 | 0.0° | 0.0° |
| C10 | C11 | C16 | H15 | 0.1° | 0.0° |
| C11 | C16 | C15 | H15 | 180.0° | 180.0° |
| C16 | C11 | C10 | H1 | 55.2° | 150.0° |
| C16 | C11 | C10 | H2 | 65.3° | 30.0° |
| C11 | C16 | C15 | H4 | 180.0° | 180.0° |
| C16 | C11 | C12 | H13 | 179.9° | 180.0° |
| C01 | C02 | C03 | H7 | 120.5° | 120.0° |
| C01 | C02 | C03 | H8 | 120.5° | 120.0° |
| C01 | C02 | C03 | C04 | 132.5° | 180.0° |
| C02 | C01 | H5 | H6 | 120.9° | 120.0° |
| C01 | C02 | H7 | H8 | 118.5° | 120.0° |
| C01 | C02 | C03 | H9 | 12.2° | 60.0° |
| C01 | C02 | C03 | H10 | 107.3° | 60.0° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 38.6° | 85.0° |
| C02 | C03 | C04 | N08 | 141.3° | 95.3° |
| C02 | C03 | C04 | H9 | 120.3° | 120.0° |
| C02 | C03 | C04 | H10 | 120.3° | 120.0° |
| C03 | C02 | C01 | H5 | 67.7° | 60.0° |
| C03 | C02 | C01 | H6 | 52.9° | 60.0° |
| C03 | C02 | H7 | H8 | 118.5° | 120.0° |
| C02 | C03 | H9 | H10 | 119.2° | 120.0° |
| N06 | C07 | N08 | H12 | 180.0° | 179.6° |
| C07 | N06 | C05 | C04 | 0.1° | 0.0° |
| N06 | C07 | N08 | C04 | 0.1° | 0.4° |
| C07 | N06 | C05 | H11 | 179.9° | 180.0° |
| N06 | C07 | N08 | H17 | 179.9° | 180.0° |
| C05 | N06 | C07 | N08 | 0.2° | 0.3° |
| N06 | C05 | C04 | H11 | 180.0° | 180.0° |
| N06 | C05 | C04 | N08 | 0.1° | 0.2° |
| N06 | C05 | C04 | C03 | 179.8° | 180.0° |
| C05 | N06 | C07 | H12 | 179.8° | 179.9° |
| C07 | N08 | C04 | C05 | 0.0° | 0.4° |
| C07 | N08 | C04 | H17 | 180.0° | 179.6° |
| C07 | N08 | C04 | C03 | 179.9° | 179.9° |
| C05 | C04 | N08 | C03 | 179.9° | 179.7° |
| C05 | C04 | C03 | H9 | 158.8° | 35.0° |
| C05 | C04 | C03 | H10 | 81.7° | 155.0° |
| C05 | C04 | N08 | H17 | 180.0° | 179.9° |
| N08 | C04 | C03 | H9 | 21.1° | 144.7° |
| N08 | C04 | C03 | H10 | 98.4° | 24.7° |
| N08 | C04 | C05 | H11 | 180.0° | 179.7° |
| C04 | N08 | C07 | H12 | 179.9° | 180.0° |
| C04 | C03 | C02 | H7 | 107.0° | 60.0° |
| C04 | C03 | C02 | H8 | 11.9° | 60.0° |
| C04 | C03 | H9 | H10 | 119.2° | 120.0° |
| C03 | C04 | C05 | H11 | 0.1° | 0.0° |
| C03 | C04 | N08 | H17 | 0.1° | 0.3° |
| H3 | C13 | C12 | H13 | 0.1° | 0.3° |
| H3 | C13 | C14 | H14 | 0.0° | 0.2° |
| H4 | C15 | C14 | H14 | 0.0° | 0.0° |
| H4 | C15 | C16 | H15 | 0.0° | 0.0° |
| H5 | C01 | C02 | H7 | 171.8° | 60.0° |
| H5 | C01 | C02 | H8 | 52.8° | 180.0° |
| H6 | C01 | C02 | H7 | 67.6° | 180.0° |
| H6 | C01 | C02 | H8 | 173.4° | 60.0° |
| H7 | C02 | C03 | H9 | 132.7° | NaN° |
| H7 | C02 | C03 | H10 | 13.2° | 60.0° |
| H8 | C02 | C03 | H9 | 108.3° | 60.0° |
| H8 | C02 | C03 | H10 | 132.2° | 180.0° |
| H12 | C07 | N08 | H17 | 0.1° | 0.4° |
