A1LY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | doub | 1.32Å | 1.32Å | Aromatic |
| N01 | C06 | sing | 1.32Å | 1.32Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| N10 | C11 | sing | 1.35Å | 1.32Å | Aromatic |
| N10 | C09 | sing | 1.37Å | 1.32Å | Aromatic |
| C11 | N12 | doub | 1.30Å | 1.32Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.35Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.53Å | |
| N12 | C08 | sing | 1.34Å | 1.32Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | C06 | 122.9° | 121.8° |
| N01 | C02 | C03 | 119.7° | 120.7° |
| N01 | C02 | H2 | 120.1° | 119.7° |
| N01 | C06 | C05 | 120.1° | 120.7° |
| N01 | C06 | H5 | 120.0° | 119.6° |
| C02 | C03 | C04 | 119.3° | 119.2° |
| C03 | C02 | H2 | 120.1° | 119.6° |
| C02 | C03 | H3 | 120.3° | 120.4° |
| C06 | C05 | C04 | 118.9° | 119.1° |
| C06 | C05 | H4 | 120.6° | 120.4° |
| C05 | C06 | H5 | 119.9° | 119.7° |
| C11 | N10 | C09 | 108.4° | 107.2° |
| N10 | C11 | N12 | 109.0° | 108.7° |
| N10 | C11 | H9 | 125.5° | 125.7° |
| C11 | N10 | H10 | 125.8° | 126.4° |
| N10 | C09 | C08 | 107.3° | 106.8° |
| N10 | C09 | H8 | 126.4° | 126.6° |
| C09 | N10 | H10 | 125.8° | 126.4° |
| C11 | N12 | C08 | 108.8° | 109.3° |
| N12 | C11 | H9 | 125.5° | 125.6° |
| C03 | C04 | C05 | 119.1° | 118.4° |
| C03 | C04 | C07 | 120.2° | 120.8° |
| C04 | C03 | H3 | 120.4° | 120.4° |
| C09 | C08 | N12 | 106.5° | 108.0° |
| C09 | C08 | C07 | 126.9° | 126.0° |
| C08 | C09 | H8 | 126.3° | 126.6° |
| C05 | C04 | C07 | 120.7° | 120.7° |
| C04 | C05 | H4 | 120.6° | 120.5° |
| C04 | C07 | C08 | 110.3° | 109.5° |
| C04 | C07 | H6 | 109.3° | 109.5° |
| C04 | C07 | H7 | 109.2° | 109.5° |
| N12 | C08 | C07 | 126.6° | 126.0° |
| C08 | C07 | H6 | 109.2° | 109.5° |
| C08 | C07 | H7 | 109.3° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H2 | 180.0° | 179.7° |
| C02 | N01 | C06 | C05 | 0.0° | 0.5° |
| N01 | C02 | C03 | C04 | 0.2° | 0.2° |
| N01 | C02 | C03 | H3 | 179.8° | 179.7° |
| C02 | N01 | C06 | H5 | 180.0° | 179.7° |
| C06 | N01 | C02 | C03 | 0.0° | 0.5° |
| N01 | C06 | C05 | H5 | 180.0° | 179.8° |
| N01 | C06 | C05 | C04 | 0.1° | 0.3° |
| C06 | N01 | C02 | H2 | 180.0° | 179.8° |
| N01 | C06 | C05 | H4 | 179.9° | 179.8° |
| C02 | C03 | C04 | H3 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C02 | C03 | C04 | C07 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | H4 | 180.0° | 180.0° |
| C06 | C05 | C04 | C07 | 179.8° | 180.0° |
| C11 | N10 | C09 | H10 | 180.0° | 180.0° |
| N10 | C11 | N12 | H9 | 180.0° | 179.9° |
| C11 | N10 | C09 | C08 | 0.1° | 0.0° |
| N10 | C11 | N12 | C08 | 0.1° | 0.0° |
| C11 | N10 | C09 | H8 | 179.9° | 179.9° |
| C09 | N10 | C11 | N12 | 0.0° | 0.0° |
| N10 | C09 | C08 | H8 | 180.0° | 179.9° |
| N10 | C09 | C08 | N12 | 0.2° | 0.0° |
| N10 | C09 | C08 | C07 | 179.7° | 180.0° |
| C09 | N10 | C11 | H9 | 180.0° | 180.0° |
| C11 | N12 | C08 | C09 | 0.2° | 0.0° |
| C11 | N12 | C08 | C07 | 179.7° | 180.0° |
| N12 | C11 | N10 | H10 | 180.0° | 180.0° |
| C03 | C04 | C05 | C07 | 179.6° | 180.0° |
| C03 | C04 | C07 | C08 | 73.3° | 90.0° |
| C04 | C03 | C02 | H2 | 179.8° | 180.0° |
| C03 | C04 | C05 | H4 | 179.8° | 179.9° |
| C03 | C04 | C07 | H6 | 166.6° | 150.0° |
| C03 | C04 | C07 | H7 | 46.8° | 30.0° |
| C09 | C08 | C07 | C04 | 70.2° | 125.0° |
| C09 | C08 | N12 | C07 | 179.5° | 180.0° |
| C09 | C08 | C07 | H6 | 169.7° | 5.0° |
| C09 | C08 | C07 | H7 | 49.9° | 115.0° |
| C08 | C09 | N10 | H10 | 179.9° | 180.0° |
| C05 | C04 | C07 | C08 | 107.1° | 90.0° |
| C05 | C04 | C03 | H3 | 179.7° | 180.0° |
| C04 | C05 | C06 | H5 | 179.9° | 180.0° |
| C05 | C04 | C07 | H6 | 13.0° | 30.0° |
| C05 | C04 | C07 | H7 | 132.8° | 150.0° |
| C04 | C07 | C08 | N12 | 110.4° | 55.0° |
| C04 | C07 | C08 | H6 | 120.1° | 120.0° |
| C04 | C07 | C08 | H7 | 120.1° | 120.0° |
| C07 | C04 | C03 | H3 | 0.1° | 0.1° |
| C07 | C04 | C05 | H4 | 0.2° | 0.0° |
| C04 | C07 | H6 | H7 | 119.6° | 120.0° |
| N12 | C08 | C07 | H6 | 9.8° | 175.0° |
| N12 | C08 | C07 | H7 | 129.5° | 65.0° |
| N12 | C08 | C09 | H8 | 179.9° | 179.9° |
| C08 | N12 | C11 | H9 | 179.9° | 180.0° |
| C08 | C07 | H6 | H7 | 119.6° | 120.0° |
| C07 | C08 | C09 | H8 | 0.3° | 0.1° |
| H2 | C02 | C03 | H3 | 0.2° | 0.0° |
| H4 | C05 | C06 | H5 | 0.1° | 0.0° |
| H8 | C09 | N10 | H10 | 0.1° | 0.0° |
| H9 | C11 | N10 | H10 | 0.0° | 0.1° |
