A1AYV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | S1 | sing | 1.66Å | 1.60Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.39Å | |
| C4 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O3 | doub | 1.22Å | 1.21Å | |
| C5 | O4 | sing | 1.34Å | 1.38Å | |
| O4 | C6 | sing | 1.36Å | 1.38Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | S1 | O1 | 106.7° | 106.4° |
| N1 | S1 | O2 | 106.9° | 106.4° |
| N1 | S1 | C1 | 108.4° | 107.2° |
| S1 | N1 | H11 | 109.5° | 120.0° |
| S1 | N1 | H12 | 109.5° | 120.0° |
| O1 | S1 | O2 | 118.8° | 123.1° |
| O1 | S1 | C1 | 107.8° | 106.4° |
| O2 | S1 | C1 | 107.8° | 106.4° |
| S1 | C1 | C2 | 119.6° | 119.9° |
| S1 | C1 | C7 | 119.5° | 119.8° |
| C2 | C1 | C7 | 120.9° | 120.3° |
| C1 | C2 | C3 | 120.5° | 120.2° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| C1 | C7 | C6 | 117.7° | 119.9° |
| C1 | C7 | H7 | 121.2° | 120.0° |
| C2 | C3 | C4 | 118.5° | 119.9° |
| C3 | C2 | H2 | 119.8° | 119.9° |
| C2 | C3 | H3 | 120.7° | 120.1° |
| C3 | C4 | N2 | 133.9° | 133.4° |
| C3 | C4 | C6 | 120.5° | 120.0° |
| C4 | C3 | H3 | 120.7° | 120.0° |
| N2 | C4 | C6 | 105.6° | 106.6° |
| C4 | N2 | C5 | 110.1° | 107.5° |
| C4 | N2 | HN2 | 124.9° | 126.2° |
| C4 | C6 | O4 | 109.1° | 107.3° |
| C4 | C6 | C7 | 121.8° | 119.7° |
| N2 | C5 | O3 | 130.0° | 125.3° |
| N2 | C5 | O4 | 108.0° | 109.4° |
| C5 | N2 | HN2 | 125.0° | 126.2° |
| O3 | C5 | O4 | 122.0° | 125.3° |
| C5 | O4 | C6 | 107.2° | 109.2° |
| O4 | C6 | C7 | 129.1° | 133.0° |
| C6 | C7 | H7 | 121.1° | 120.1° |
| H11 | N1 | H12 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | S1 | O1 | O2 | 120.8° | 122.9° |
| N1 | S1 | O1 | C1 | 116.3° | 114.1° |
| N1 | S1 | O2 | C1 | 116.4° | 114.1° |
| N1 | S1 | C1 | C2 | 95.4° | 90.0° |
| N1 | S1 | C1 | C7 | 84.4° | 90.3° |
| S1 | N1 | H11 | H12 | 120.0° | 180.0° |
| O1 | S1 | O2 | C1 | 122.9° | 123.0° |
| O1 | S1 | C1 | C2 | 19.7° | 156.4° |
| O1 | S1 | C1 | C7 | 160.5° | 23.3° |
| O1 | S1 | N1 | H11 | 180.0° | 156.4° |
| O1 | S1 | N1 | H12 | 60.0° | 23.6° |
| O2 | S1 | C1 | C2 | 149.2° | 23.5° |
| O2 | S1 | C1 | C7 | 31.0° | 156.2° |
| O2 | S1 | N1 | H11 | 51.9° | 23.6° |
| O2 | S1 | N1 | H12 | 171.9° | 156.4° |
| S1 | C1 | C2 | C7 | 179.8° | 179.7° |
| S1 | C1 | C2 | C3 | 179.9° | 179.7° |
| S1 | C1 | C7 | C6 | 179.9° | 179.7° |
| S1 | C1 | C2 | H2 | 0.1° | 0.3° |
| S1 | C1 | C7 | H7 | 0.1° | 0.3° |
| C1 | S1 | N1 | H11 | 64.1° | 90.0° |
| C1 | S1 | N1 | H12 | 55.9° | 90.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C7 | C6 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C7 | H7 | 179.9° | 180.0° |
| C7 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C7 | C6 | C4 | 0.1° | 0.0° |
| C1 | C7 | C6 | O4 | 179.9° | 179.9° |
| C1 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C1 | C2 | H2 | 179.7° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N2 | 179.6° | 179.9° |
| C2 | C3 | C4 | C6 | 0.1° | 0.0° |
| C3 | C4 | N2 | C6 | 179.6° | 179.9° |
| C3 | C4 | N2 | C5 | 179.7° | 180.0° |
| C3 | C4 | C6 | O4 | 179.8° | 179.9° |
| C3 | C4 | C6 | C7 | 0.2° | 0.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | N2 | HN2 | 0.3° | 0.1° |
| C4 | N2 | C5 | HN2 | 180.0° | 180.0° |
| C4 | N2 | C5 | O3 | 179.9° | 180.0° |
| C4 | N2 | C5 | O4 | 0.0° | 0.0° |
| N2 | C4 | C6 | O4 | 0.1° | 0.0° |
| N2 | C4 | C6 | C7 | 179.9° | 179.9° |
| N2 | C4 | C3 | H3 | 0.3° | 0.1° |
| C6 | C4 | N2 | C5 | 0.1° | 0.0° |
| C4 | C6 | O4 | C5 | 0.2° | 0.0° |
| C4 | C6 | O4 | C7 | 180.0° | 179.9° |
| C6 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C4 | N2 | HN2 | 179.9° | 180.0° |
| N2 | C5 | O3 | O4 | 179.9° | 180.0° |
| N2 | C5 | O4 | C6 | 0.1° | 0.0° |
| O3 | C5 | O4 | C6 | 180.0° | 180.0° |
| O3 | C5 | N2 | HN2 | 0.1° | 0.0° |
| C5 | O4 | C6 | C7 | 179.9° | 179.9° |
| O4 | C5 | N2 | HN2 | 180.0° | 180.0° |
| O4 | C6 | C7 | H7 | 0.1° | 0.1° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
