A1AY0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| C5 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.45Å | Aromatic |
| C7 | N1 | sing | 1.39Å | 1.32Å | |
| C7 | C8 | doub | 1.37Å | 1.43Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.50Å | |
| C9 | N2 | sing | 1.35Å | 1.33Å | |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 107.8° | 109.5° |
| C1 | C2 | C4 | 107.8° | 109.5° |
| C1 | C2 | C5 | 109.2° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C3 | C2 | C4 | 109.2° | 109.5° |
| C3 | C2 | C5 | 111.2° | 109.5° |
| C2 | C3 | H33 | 109.5° | 109.5° |
| C2 | C3 | H32 | 109.5° | 109.5° |
| C2 | C3 | H31 | 109.5° | 109.5° |
| C4 | C2 | C5 | 111.5° | 109.5° |
| C2 | C4 | H43 | 109.5° | 109.5° |
| C2 | C4 | H42 | 109.5° | 109.5° |
| C2 | C4 | H41 | 109.4° | 109.5° |
| C2 | C5 | C6 | 128.6° | 124.4° |
| C2 | C5 | S1 | 119.5° | 124.4° |
| C6 | C5 | S1 | 111.8° | 111.2° |
| C5 | C6 | C7 | 113.9° | 115.1° |
| C5 | C6 | H6 | 123.1° | 122.4° |
| C5 | S1 | C8 | 92.5° | 91.7° |
| C6 | C7 | N1 | 122.6° | 123.5° |
| C6 | C7 | C8 | 110.4° | 113.0° |
| C7 | C6 | H6 | 123.0° | 122.5° |
| N1 | C7 | C8 | 127.0° | 123.5° |
| C7 | N1 | HN12 | 109.5° | 120.0° |
| C7 | N1 | HN11 | 109.5° | 120.0° |
| C7 | C8 | S1 | 111.3° | 109.0° |
| C7 | C8 | C9 | 126.5° | 125.5° |
| S1 | C8 | C9 | 122.2° | 125.5° |
| C8 | C9 | N2 | 118.3° | 120.0° |
| C8 | C9 | O1 | 116.4° | 120.0° |
| N2 | C9 | O1 | 125.2° | 120.0° |
| C9 | N2 | H22 | 120.0° | 120.0° |
| C9 | N2 | H21 | 120.0° | 120.0° |
| H13 | C1 | H11 | 109.5° | 109.4° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H33 | C3 | H32 | 109.5° | 109.5° |
| H33 | C3 | H31 | 109.5° | 109.5° |
| H32 | C3 | H31 | 109.5° | 109.5° |
| H43 | C4 | H42 | 109.5° | 109.5° |
| H43 | C4 | H41 | 109.5° | 109.4° |
| H42 | C4 | H41 | 109.5° | 109.5° |
| HN12 | N1 | HN11 | 109.4° | 120.0° |
| H22 | N2 | H21 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 116.8° | 120.0° |
| C1 | C2 | C3 | C5 | 119.7° | 120.0° |
| C1 | C2 | C4 | C5 | 119.9° | 120.0° |
| C1 | C2 | C5 | C6 | 30.1° | 60.0° |
| C1 | C2 | C5 | S1 | 150.3° | 120.3° |
| C2 | C1 | H13 | H11 | 120.0° | 120.0° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | H33 | 180.0° | 60.0° |
| C1 | C2 | C3 | H32 | 60.0° | 180.0° |
| C1 | C2 | C3 | H31 | 60.0° | 60.0° |
| C1 | C2 | C4 | H43 | 180.0° | 60.0° |
| C1 | C2 | C4 | H42 | 60.0° | 180.0° |
| C1 | C2 | C4 | H41 | 60.0° | 60.0° |
| C3 | C2 | C4 | C5 | 123.3° | 120.0° |
| C3 | C2 | C5 | C6 | 88.8° | 60.0° |
| C3 | C2 | C5 | S1 | 90.9° | 119.7° |
| C3 | C2 | C1 | H13 | 180.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 179.9° |
| C3 | C2 | C1 | H12 | 60.0° | 60.0° |
| C2 | C3 | H33 | H32 | 120.0° | 120.0° |
| C2 | C3 | H33 | H31 | 120.0° | 120.0° |
| C2 | C3 | H32 | H31 | 120.0° | 120.0° |
| C3 | C2 | C4 | H43 | 63.2° | 180.0° |
| C3 | C2 | C4 | H42 | 56.8° | 60.0° |
| C3 | C2 | C4 | H41 | 176.8° | 60.0° |
| C4 | C2 | C5 | C6 | 149.1° | 180.0° |
| C4 | C2 | C5 | S1 | 31.3° | 0.3° |
| C4 | C2 | C1 | H13 | 62.3° | 180.0° |
| C4 | C2 | C1 | H11 | 57.7° | 60.1° |
| C4 | C2 | C1 | H12 | 177.7° | 60.0° |
| C4 | C2 | C3 | H33 | 63.2° | 60.0° |
| C4 | C2 | C3 | H32 | 176.8° | 60.0° |
| C4 | C2 | C3 | H31 | 56.8° | 180.0° |
| C2 | C4 | H43 | H42 | 120.0° | 120.0° |
| C2 | C4 | H43 | H41 | 120.0° | 120.1° |
| C2 | C4 | H42 | H41 | 120.0° | 120.0° |
| C2 | C5 | C6 | S1 | 179.7° | 179.8° |
| C2 | C5 | C6 | C7 | 180.0° | 180.0° |
| C2 | C5 | S1 | C8 | 178.6° | 179.9° |
| C5 | C2 | C1 | H13 | 59.0° | 60.0° |
| C5 | C2 | C1 | H11 | 179.1° | 60.0° |
| C5 | C2 | C1 | H12 | 61.0° | 180.0° |
| C5 | C2 | C3 | H33 | 60.3° | 180.0° |
| C5 | C2 | C3 | H32 | 59.7° | 60.0° |
| C5 | C2 | C3 | H31 | 179.7° | 60.0° |
| C5 | C2 | C4 | H43 | 60.1° | 60.0° |
| C5 | C2 | C4 | H42 | 179.9° | 60.0° |
| C5 | C2 | C4 | H41 | 59.9° | 180.0° |
| C2 | C5 | C6 | H6 | 0.0° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | N1 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 1.7° | 0.0° |
| C6 | C5 | S1 | C8 | 1.7° | 0.3° |
| S1 | C5 | C6 | C7 | 0.3° | 0.2° |
| C5 | S1 | C8 | C7 | 2.6° | 0.3° |
| C5 | S1 | C8 | C9 | 178.5° | 179.9° |
| S1 | C5 | C6 | H6 | 179.7° | 179.8° |
| C6 | C7 | N1 | C8 | 177.9° | 180.0° |
| C6 | C7 | C8 | S1 | 2.9° | 0.2° |
| C6 | C7 | C8 | C9 | 178.3° | 180.0° |
| C6 | C7 | N1 | HN12 | 180.0° | 0.0° |
| C6 | C7 | N1 | HN11 | 60.0° | 180.0° |
| N1 | C7 | C8 | S1 | 179.0° | 179.8° |
| N1 | C7 | C8 | C9 | 0.2° | 0.0° |
| N1 | C7 | C6 | H6 | 0.2° | 0.0° |
| C7 | N1 | HN12 | HN11 | 120.0° | 180.0° |
| C7 | C8 | S1 | C9 | 178.9° | 179.8° |
| C7 | C8 | C9 | N2 | 173.2° | 180.0° |
| C7 | C8 | C9 | O1 | 6.3° | 0.1° |
| C8 | C7 | C6 | H6 | 178.3° | 180.0° |
| C8 | C7 | N1 | HN12 | 2.1° | 180.0° |
| C8 | C7 | N1 | HN11 | 117.8° | 0.0° |
| S1 | C8 | C9 | N2 | 8.0° | 0.2° |
| S1 | C8 | C9 | O1 | 172.4° | 179.8° |
| C8 | C9 | N2 | O1 | 179.5° | 179.9° |
| C8 | C9 | N2 | H22 | 179.5° | 0.1° |
| C8 | C9 | N2 | H21 | 0.5° | 180.0° |
| C9 | N2 | H22 | H21 | 180.0° | 180.0° |
| O1 | C9 | N2 | H22 | 0.0° | 180.0° |
| O1 | C9 | N2 | H21 | 180.0° | 0.0° |
| H13 | C1 | H11 | H12 | 120.0° | 120.0° |
| H33 | C3 | H32 | H31 | 120.0° | 120.0° |
| H43 | C4 | H42 | H41 | 120.0° | 119.9° |
