51Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.51Å | 1.57Å | |
| C3 | S | sing | 1.81Å | 1.86Å | |
| O3 | C4 | doub | 1.21Å | 1.35Å | |
| N | N1 | sing | 1.28Å | 1.39Å | |
| N | C | doub | 1.32Å | 1.32Å | |
| C4 | O2 | sing | 1.34Å | 1.25Å | |
| S | C | sing | 1.76Å | 1.68Å | |
| N1 | C1 | doub | 1.31Å | 1.35Å | |
| C | C2 | sing | 1.42Å | 1.45Å | |
| C1 | O | sing | 1.35Å | 1.30Å | |
| C1 | N2 | sing | 1.36Å | 1.36Å | |
| C2 | O1 | doub | 1.22Å | 1.21Å | |
| C2 | N2 | sing | 1.35Å | 1.32Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| O | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C3 | C4 | 105.8° | 109.5° |
| C5 | C3 | S | 111.0° | 109.5° |
| C5 | C3 | H2 | 106.6° | 109.4° |
| C3 | C5 | H3 | 109.5° | 109.5° |
| C3 | C5 | H4 | 109.5° | 109.4° |
| C3 | C5 | H5 | 109.5° | 109.5° |
| C4 | C3 | S | 122.6° | 109.5° |
| C3 | C4 | O3 | 120.3° | 120.0° |
| C3 | C4 | O2 | 127.9° | 120.1° |
| C4 | C3 | H2 | 106.2° | 109.5° |
| C3 | S | C | 95.2° | 103.0° |
| S | C3 | H2 | 103.7° | 109.5° |
| O3 | C4 | O2 | 111.8° | 119.9° |
| N1 | N | C | 122.1° | 121.4° |
| N | N1 | C1 | 115.3° | 122.3° |
| N | C | S | 122.7° | 120.5° |
| N | C | C2 | 121.1° | 119.1° |
| C4 | O2 | H1 | 109.5° | 117.0° |
| S | C | C2 | 115.8° | 120.4° |
| N1 | C1 | O | 115.1° | 119.6° |
| N1 | C1 | N2 | 123.5° | 120.7° |
| C | C2 | O1 | 118.4° | 121.0° |
| C | C2 | N2 | 115.8° | 118.0° |
| O | C1 | N2 | 121.2° | 119.7° |
| C1 | O | H8 | 109.5° | 114.0° |
| C1 | N2 | C2 | 121.9° | 118.6° |
| C1 | N2 | H6 | 119.1° | 120.8° |
| O1 | C2 | N2 | 125.9° | 121.1° |
| C2 | N2 | H6 | 119.0° | 120.7° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H5 | 109.4° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C3 | C4 | S | 128.5° | 120.0° |
| C5 | C3 | C4 | H2 | 113.0° | 120.0° |
| C5 | C3 | S | H2 | 114.1° | 120.0° |
| C5 | C3 | C4 | O3 | 68.8° | 100.0° |
| C5 | C3 | C4 | O2 | 110.4° | 79.9° |
| C5 | C3 | S | C | 180.0° | 65.0° |
| C3 | C5 | H3 | H4 | 120.0° | 120.0° |
| C3 | C5 | H3 | H5 | 120.0° | 120.0° |
| C3 | C5 | H4 | H5 | 120.0° | 120.0° |
| C4 | C3 | S | H2 | 119.7° | 120.0° |
| C3 | C4 | O3 | O2 | 179.3° | 180.0° |
| C4 | C3 | S | C | 53.8° | 175.0° |
| C3 | C4 | O2 | H1 | 179.3° | 180.0° |
| C4 | C3 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C5 | H4 | 60.0° | 60.0° |
| C4 | C3 | C5 | H5 | 60.0° | 59.9° |
| S | C3 | C4 | O3 | 162.7° | 20.0° |
| C3 | S | C | N | 20.4° | 0.2° |
| S | C3 | C4 | O2 | 18.1° | 160.0° |
| C3 | S | C | C2 | 152.0° | 180.0° |
| S | C3 | C5 | H3 | 45.0° | 60.0° |
| S | C3 | C5 | H4 | 75.0° | 60.0° |
| S | C3 | C5 | H5 | 165.0° | 180.0° |
| O3 | C4 | O2 | H1 | 0.0° | 0.1° |
| O3 | C4 | C3 | H2 | 44.2° | 140.0° |
| N1 | N | C | S | 173.3° | 179.8° |
| N1 | N | C | C2 | 1.3° | 0.4° |
| N | N1 | C1 | O | 178.4° | 179.8° |
| N | N1 | C1 | N2 | 5.7° | 0.2° |
| N | C | S | C2 | 172.4° | 179.8° |
| C | N | N1 | C1 | 5.4° | 0.5° |
| N | C | C2 | O1 | 175.6° | 179.8° |
| N | C | C2 | N2 | 2.8° | 0.2° |
| O2 | C4 | C3 | H2 | 136.6° | 40.0° |
| S | C | C2 | O1 | 11.8° | 0.0° |
| S | C | C2 | N2 | 169.7° | 180.0° |
| C | S | C3 | H2 | 65.9° | 55.0° |
| N1 | C1 | O | N2 | 176.0° | 180.0° |
| N1 | C1 | N2 | C2 | 1.7° | 0.0° |
| N1 | C1 | N2 | H6 | 178.3° | 180.0° |
| N1 | C1 | O | H8 | 0.0° | 0.0° |
| C | C2 | N2 | C1 | 2.6° | 0.0° |
| C | C2 | O1 | N2 | 178.3° | 180.0° |
| C | C2 | N2 | H6 | 177.3° | 180.0° |
| O | C1 | N2 | C2 | 177.4° | 180.0° |
| O | C1 | N2 | H6 | 2.6° | 0.0° |
| C1 | N2 | C2 | O1 | 175.7° | 180.0° |
| C1 | N2 | C2 | H6 | 180.0° | 180.0° |
| N2 | C1 | O | H8 | 176.0° | 180.0° |
| O1 | C2 | N2 | H6 | 4.4° | 0.0° |
| H2 | C3 | C5 | H3 | 67.3° | 60.0° |
| H2 | C3 | C5 | H4 | 172.7° | 180.0° |
| H2 | C3 | C5 | H5 | 52.7° | 60.0° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
