A1AY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.40Å | 1.38Å | |
| N1 | C8 | sing | 1.35Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.77Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C8 | sing | 1.34Å | 1.38Å | |
| C8 | O2 | doub | 1.22Å | 1.20Å | |
| S1 | N2 | sing | 1.66Å | 1.60Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| 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 | N1 | C2 | 124.9° | 126.2° |
| C1 | N1 | C8 | 125.8° | 126.3° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| N1 | C1 | H11 | 109.4° | 109.4° |
| N1 | C1 | H13 | 109.4° | 109.5° |
| C2 | N1 | C8 | 109.3° | 107.5° |
| N1 | C2 | C3 | 132.9° | 133.4° |
| N1 | C2 | C7 | 106.4° | 106.6° |
| N1 | C8 | O1 | 108.1° | 109.5° |
| N1 | C8 | O2 | 129.6° | 125.2° |
| C3 | C2 | C7 | 120.7° | 120.1° |
| C2 | C3 | C4 | 118.4° | 119.8° |
| C2 | C3 | H3 | 120.8° | 120.1° |
| C2 | C7 | C6 | 121.9° | 119.7° |
| C2 | C7 | O1 | 109.1° | 107.3° |
| C3 | C4 | C5 | 120.3° | 120.2° |
| C4 | C3 | H3 | 120.8° | 120.1° |
| C3 | C4 | H4 | 119.8° | 119.9° |
| C4 | C5 | C6 | 121.1° | 120.3° |
| C4 | C5 | S1 | 119.5° | 119.8° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C6 | C5 | S1 | 119.4° | 119.8° |
| C5 | C6 | C7 | 117.6° | 119.9° |
| C5 | C6 | H6 | 121.2° | 120.1° |
| C5 | S1 | N2 | 107.6° | 107.2° |
| C5 | S1 | O3 | 107.7° | 106.4° |
| C5 | S1 | O4 | 108.0° | 106.4° |
| C6 | C7 | O1 | 129.0° | 133.0° |
| C7 | C6 | H6 | 121.2° | 120.0° |
| C7 | O1 | C8 | 107.0° | 109.2° |
| O1 | C8 | O2 | 122.3° | 125.3° |
| N2 | S1 | O3 | 107.0° | 106.4° |
| N2 | S1 | O4 | 107.4° | 106.4° |
| S1 | N2 | H22 | 109.5° | 120.0° |
| S1 | N2 | H21 | 109.5° | 120.1° |
| O3 | S1 | O4 | 118.8° | 123.2° |
| H12 | C1 | H11 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H22 | N2 | H21 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C8 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 0.0° | 0.0° |
| C1 | N1 | C2 | C7 | 180.0° | 179.6° |
| C1 | N1 | C8 | O1 | 180.0° | 179.7° |
| C1 | N1 | C8 | O2 | 0.0° | 0.0° |
| N1 | C1 | H12 | H11 | 120.0° | 119.9° |
| N1 | C1 | H12 | H13 | 120.0° | 120.0° |
| N1 | C1 | H11 | H13 | 119.9° | 120.0° |
| N1 | C2 | C3 | C7 | 180.0° | 179.6° |
| N1 | C2 | C3 | C4 | 179.9° | 179.7° |
| N1 | C2 | C7 | C6 | 179.9° | 179.7° |
| N1 | C2 | C7 | O1 | 0.0° | 0.3° |
| C2 | N1 | C8 | O1 | 0.1° | 0.3° |
| C2 | N1 | C8 | O2 | 179.9° | 180.0° |
| C2 | N1 | C1 | H12 | 180.0° | 90.0° |
| C2 | N1 | C1 | H11 | 60.0° | 150.0° |
| C2 | N1 | C1 | H13 | 60.0° | 30.0° |
| N1 | C2 | C3 | H3 | 0.1° | 0.4° |
| C8 | N1 | C2 | C3 | 180.0° | 180.0° |
| C8 | N1 | C2 | C7 | 0.0° | 0.3° |
| N1 | C8 | O1 | C7 | 0.1° | 0.1° |
| N1 | C8 | O1 | O2 | 180.0° | 179.7° |
| C8 | N1 | C1 | H12 | 0.1° | 90.0° |
| C8 | N1 | C1 | H11 | 120.1° | 30.0° |
| C8 | N1 | C1 | H13 | 120.0° | 150.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | C7 | C6 | 0.1° | 0.0° |
| C3 | C2 | C7 | O1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.5° | 179.9° |
| C7 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C2 | C7 | C6 | O1 | 179.9° | 180.0° |
| C2 | C7 | O1 | C8 | 0.1° | 0.1° |
| C7 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C7 | C6 | H6 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C3 | C4 | C5 | S1 | 180.0° | 180.0° |
| C4 | C5 | C6 | S1 | 179.4° | 179.9° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C4 | C5 | S1 | N2 | 134.7° | 90.0° |
| C4 | C5 | S1 | O3 | 110.3° | 156.5° |
| C4 | C5 | S1 | O4 | 19.1° | 23.5° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | O1 | 179.8° | 180.0° |
| C6 | C5 | S1 | N2 | 45.9° | 90.1° |
| C6 | C5 | S1 | O3 | 69.1° | 23.5° |
| C6 | C5 | S1 | O4 | 161.5° | 156.4° |
| C6 | C5 | C4 | H4 | 179.4° | 179.9° |
| S1 | C5 | C6 | C7 | 179.8° | 180.0° |
| C5 | S1 | N2 | O3 | 115.4° | 113.5° |
| C5 | S1 | N2 | O4 | 116.0° | 113.5° |
| C5 | S1 | O3 | O4 | 123.0° | 123.0° |
| S1 | C5 | C4 | H4 | 0.0° | 0.0° |
| S1 | C5 | C6 | H6 | 0.2° | 0.1° |
| C5 | S1 | N2 | H22 | 180.0° | 180.0° |
| C5 | S1 | N2 | H21 | 60.0° | 0.0° |
| C6 | C7 | O1 | C8 | 180.0° | 179.9° |
| C7 | O1 | C8 | O2 | 179.9° | 179.8° |
| O1 | C7 | C6 | H6 | 0.2° | 0.0° |
| N2 | S1 | O3 | O4 | 121.6° | 122.9° |
| S1 | N2 | H22 | H21 | 120.0° | 180.0° |
| O3 | S1 | N2 | H22 | 64.6° | 66.4° |
| O3 | S1 | N2 | H21 | 175.4° | 113.5° |
| O4 | S1 | N2 | H22 | 64.0° | 66.5° |
| O4 | S1 | N2 | H21 | 56.0° | 113.5° |
| H12 | C1 | H11 | H13 | 120.1° | 120.1° |
| H3 | C3 | C4 | H4 | 0.5° | 0.0° |
