A1LY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | C04 | sing | 1.47Å | 0.00Å | |
| N03 | C02 | sing | 1.47Å | 0.00Å | |
| C04 | C05 | sing | 1.53Å | 0.00Å | |
| C02 | C01 | sing | 1.53Å | 0.00Å | |
| C05 | C06 | sing | 1.53Å | 0.00Å | |
| C06 | C01 | sing | 1.53Å | 0.00Å | |
| C06 | C07 | sing | 1.53Å | 0.00Å | |
| N10 | C09 | sing | 1.34Å | 0.00Å | Aromatic |
| N10 | C11 | doub | 1.31Å | 0.00Å | Aromatic |
| C09 | C08 | doub | 1.35Å | 0.00Å | Aromatic |
| C11 | N12 | sing | 1.35Å | 0.00Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 0.00Å | |
| C08 | N12 | sing | 1.37Å | 0.00Å | Aromatic |
| N12 | H1 | sing | 0.97Å | 0.00Å | |
| C01 | H2 | sing | 1.09Å | 0.00Å | |
| C01 | H3 | sing | 1.09Å | 0.00Å | |
| C02 | H4 | sing | 1.09Å | 0.00Å | |
| C02 | H5 | sing | 1.09Å | 0.00Å | |
| C04 | H6 | sing | 1.09Å | 0.00Å | |
| C04 | H7 | sing | 1.09Å | 0.00Å | |
| C05 | H8 | sing | 1.09Å | 0.00Å | |
| C05 | H9 | sing | 1.09Å | 0.00Å | |
| C06 | H10 | sing | 1.09Å | 0.00Å | |
| C07 | H11 | sing | 1.09Å | 0.00Å | |
| C07 | H12 | sing | 1.09Å | 0.00Å | |
| C09 | H13 | sing | 1.08Å | 0.00Å | |
| C11 | H14 | sing | 1.08Å | 0.00Å | |
| N03 | H15 | sing | 1.01Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | N03 | C02 | 90.0° | 111.2° |
| N03 | C04 | C05 | 90.0° | 109.5° |
| N03 | C04 | H6 | 90.0° | 109.5° |
| N03 | C04 | H7 | 90.0° | 109.4° |
| C04 | N03 | H15 | 90.0° | 111.0° |
| N03 | C02 | C01 | 90.0° | 109.5° |
| N03 | C02 | H4 | 90.0° | 109.4° |
| N03 | C02 | H5 | 90.0° | 109.4° |
| C02 | N03 | H15 | 90.0° | 111.0° |
| C04 | C05 | C06 | 90.0° | 109.3° |
| C05 | C04 | H6 | 90.0° | 109.5° |
| C05 | C04 | H7 | 90.0° | 109.5° |
| C04 | C05 | H8 | 90.0° | 109.5° |
| C04 | C05 | H9 | 90.0° | 109.5° |
| C02 | C01 | C06 | 90.0° | 109.3° |
| C02 | C01 | H2 | 90.0° | 109.5° |
| C02 | C01 | H3 | 90.0° | 109.4° |
| C01 | C02 | H4 | 90.0° | 109.5° |
| C01 | C02 | H5 | 90.0° | 109.5° |
| C05 | C06 | C01 | 90.0° | 109.1° |
| C05 | C06 | C07 | 90.0° | 109.5° |
| C06 | C05 | H8 | 90.0° | 109.5° |
| C06 | C05 | H9 | 90.0° | 109.5° |
| C05 | C06 | H10 | 90.0° | 109.5° |
| C01 | C06 | C07 | 90.0° | 109.5° |
| C06 | C01 | H2 | 90.0° | 109.6° |
| C06 | C01 | H3 | 90.0° | 109.5° |
| C01 | C06 | H10 | 90.0° | 109.6° |
| C06 | C07 | C08 | 90.0° | 109.5° |
| C07 | C06 | H10 | 90.0° | 109.6° |
| C06 | C07 | H11 | 90.0° | 109.5° |
| C06 | C07 | H12 | 90.0° | 109.5° |
| C09 | N10 | C11 | 90.0° | 109.2° |
| N10 | C09 | C08 | 90.0° | 108.1° |
| N10 | C09 | H13 | 90.0° | 125.9° |
| N10 | C11 | N12 | 90.0° | 108.7° |
| N10 | C11 | H14 | 90.0° | 125.7° |
| C09 | C08 | C07 | 90.0° | 126.6° |
| C09 | C08 | N12 | 90.0° | 106.8° |
| C08 | C09 | H13 | 90.0° | 126.0° |
| C11 | N12 | C08 | 90.0° | 107.2° |
| C11 | N12 | H1 | 90.0° | 126.4° |
| N12 | C11 | H14 | 90.0° | 125.6° |
| C07 | C08 | N12 | 90.0° | 126.6° |
| C08 | C07 | H11 | 90.0° | 109.4° |
| C08 | C07 | H12 | 90.0° | 109.4° |
| C08 | N12 | H1 | 90.0° | 126.4° |
| H2 | C01 | H3 | 90.0° | 109.5° |
| H4 | C02 | H5 | 90.0° | 109.5° |
| H6 | C04 | H7 | 90.0° | 109.5° |
| H8 | C05 | H9 | 90.0° | 109.5° |
| H11 | C07 | H12 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | N03 | C02 | H15 | 90.0° | 124.1° |
| N03 | C04 | C05 | H6 | 90.0° | 120.0° |
| N03 | C04 | C05 | H7 | 90.0° | 120.0° |
| C04 | N03 | C02 | C01 | 90.0° | 61.8° |
| N03 | C04 | C05 | C06 | 90.0° | 59.2° |
| C04 | N03 | C02 | H4 | 90.0° | 58.3° |
| C04 | N03 | C02 | H5 | 90.0° | 178.2° |
| N03 | C04 | H6 | H7 | 90.0° | 119.9° |
| N03 | C04 | C05 | H8 | 90.0° | 179.1° |
| N03 | C04 | C05 | H9 | 90.0° | 60.8° |
| C02 | N03 | C04 | C05 | 90.0° | 61.8° |
| N03 | C02 | C01 | H4 | 90.0° | 120.0° |
| N03 | C02 | C01 | H5 | 90.0° | 120.0° |
| N03 | C02 | C01 | C06 | 90.0° | 59.2° |
| N03 | C02 | C01 | H2 | 90.0° | 60.8° |
| N03 | C02 | C01 | H3 | 90.0° | 179.2° |
| N03 | C02 | H4 | H5 | 90.0° | 119.9° |
| C02 | N03 | C04 | H6 | 90.0° | 178.2° |
| C02 | N03 | C04 | H7 | 90.0° | 58.3° |
| C04 | C05 | C06 | H8 | 90.0° | 119.9° |
| C04 | C05 | C06 | H9 | 90.0° | 119.9° |
| C04 | C05 | C06 | C01 | 90.0° | 57.7° |
| C04 | C05 | C06 | C07 | 90.0° | 177.5° |
| C05 | C04 | H6 | H7 | 90.0° | 120.0° |
| C04 | C05 | H8 | H9 | 90.0° | 120.1° |
| C04 | C05 | C06 | H10 | 90.0° | 62.3° |
| C05 | C04 | N03 | H15 | 90.0° | 62.3° |
| C02 | C01 | C06 | C05 | 90.0° | 57.7° |
| C02 | C01 | C06 | H2 | 90.0° | 120.0° |
| C02 | C01 | C06 | H3 | 90.0° | 119.9° |
| C02 | C01 | C06 | C07 | 90.0° | 177.6° |
| C02 | C01 | H2 | H3 | 90.0° | 120.0° |
| C01 | C02 | H4 | H5 | 90.0° | 120.0° |
| C02 | C01 | C06 | H10 | 90.0° | 62.2° |
| C01 | C02 | N03 | H15 | 90.0° | 62.4° |
| C05 | C06 | C01 | C07 | 90.0° | 119.8° |
| C05 | C06 | C01 | H10 | 90.0° | 119.9° |
| C05 | C06 | C07 | H10 | 90.0° | 120.1° |
| C05 | C06 | C07 | C08 | 90.0° | 175.0° |
| C05 | C06 | C01 | H2 | 90.0° | 62.3° |
| C05 | C06 | C01 | H3 | 90.0° | 177.6° |
| C06 | C05 | C04 | H6 | 90.0° | 179.2° |
| C06 | C05 | C04 | H7 | 90.0° | 60.8° |
| C06 | C05 | H8 | H9 | 90.0° | 120.1° |
| C05 | C06 | C07 | H11 | 90.0° | 55.1° |
| C05 | C06 | C07 | H12 | 90.0° | 65.0° |
| C01 | C06 | C07 | H10 | 90.0° | 120.2° |
| C01 | C06 | C07 | C08 | 90.0° | 65.4° |
| C06 | C01 | H2 | H3 | 90.0° | 120.1° |
| C06 | C01 | C02 | H4 | 90.0° | 60.8° |
| C06 | C01 | C02 | H5 | 90.0° | 179.2° |
| C01 | C06 | C05 | H8 | 90.0° | 177.6° |
| C01 | C06 | C05 | H9 | 90.0° | 62.3° |
| C01 | C06 | C07 | H11 | 90.0° | 174.7° |
| C01 | C06 | C07 | H12 | 90.0° | 54.6° |
| C06 | C07 | C08 | C09 | 90.0° | 84.9° |
| C06 | C07 | C08 | H11 | 90.0° | 120.0° |
| C06 | C07 | C08 | H12 | 90.0° | 120.0° |
| C06 | C07 | C08 | N12 | 90.0° | 94.9° |
| C07 | C06 | C01 | H2 | 90.0° | 57.6° |
| C07 | C06 | C01 | H3 | 90.0° | 62.5° |
| C07 | C06 | C05 | H8 | 90.0° | 62.6° |
| C07 | C06 | C05 | H9 | 90.0° | 57.6° |
| C06 | C07 | H11 | H12 | 90.0° | 120.1° |
| N10 | C09 | C08 | H13 | 90.0° | 179.9° |
| C09 | N10 | C11 | N12 | 90.0° | 0.5° |
| N10 | C09 | C08 | C07 | 90.0° | 180.0° |
| N10 | C09 | C08 | N12 | 90.0° | 0.1° |
| C09 | N10 | C11 | H14 | 90.0° | 179.7° |
| C11 | N10 | C09 | C08 | 90.0° | 0.3° |
| N10 | C11 | N12 | H14 | 90.0° | 179.8° |
| N10 | C11 | N12 | C08 | 90.0° | 0.4° |
| N10 | C11 | N12 | H1 | 90.0° | 179.8° |
| C11 | N10 | C09 | H13 | 90.0° | 179.8° |
| C09 | C08 | N12 | C11 | 90.0° | 0.2° |
| C09 | C08 | C07 | N12 | 90.0° | 179.9° |
| C09 | C08 | N12 | H1 | 90.0° | 180.0° |
| C09 | C08 | C07 | H11 | 90.0° | 155.1° |
| C09 | C08 | C07 | H12 | 90.0° | 35.1° |
| C11 | N12 | C08 | C07 | 90.0° | 179.7° |
| C11 | N12 | C08 | H1 | 90.0° | 179.8° |
| C07 | C08 | N12 | H1 | 90.0° | 0.1° |
| C08 | C07 | C06 | H10 | 90.0° | 54.9° |
| C08 | C07 | H11 | H12 | 90.0° | 119.9° |
| C07 | C08 | C09 | H13 | 90.0° | 0.1° |
| N12 | C08 | C07 | H11 | 90.0° | 25.0° |
| N12 | C08 | C07 | H12 | 90.0° | 145.0° |
| N12 | C08 | C09 | H13 | 90.0° | 180.0° |
| C08 | N12 | C11 | H14 | 90.0° | 179.7° |
| H1 | N12 | C11 | H14 | 90.0° | 0.0° |
| H2 | C01 | C02 | H4 | 90.0° | 179.2° |
| H2 | C01 | C02 | H5 | 90.0° | 59.2° |
| H2 | C01 | C06 | H10 | 90.0° | 177.8° |
| H3 | C01 | C02 | H4 | 90.0° | 59.2° |
| H3 | C01 | C02 | H5 | 90.0° | 60.9° |
| H3 | C01 | C06 | H10 | 90.0° | 57.7° |
| H4 | C02 | N03 | H15 | 90.0° | 177.6° |
| H5 | C02 | N03 | H15 | 90.0° | 57.6° |
| H6 | C04 | C05 | H8 | 90.0° | 60.9° |
| H6 | C04 | C05 | H9 | 90.0° | 59.3° |
| H6 | C04 | N03 | H15 | 90.0° | 57.7° |
| H7 | C04 | C05 | H8 | 90.0° | 59.1° |
| H7 | C04 | C05 | H9 | 90.0° | 179.3° |
| H7 | C04 | N03 | H15 | 90.0° | 177.6° |
| H8 | C05 | C06 | H10 | 90.0° | 57.6° |
| H9 | C05 | C06 | H10 | 90.0° | 177.8° |
| H10 | C06 | C07 | H11 | 90.0° | 65.1° |
| H10 | C06 | C07 | H12 | 90.0° | 174.9° |
