5PX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | doub | 1.42Å | 1.44Å | |
| N1 | S1 | sing | 1.67Å | 1.67Å | |
| N1 | C6 | sing | 1.48Å | 1.45Å | |
| S1 | O2 | doub | 1.42Å | 1.45Å | |
| S1 | C5 | sing | 1.77Å | 1.76Å | |
| C6 | N2 | sing | 1.46Å | 1.46Å | |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.39Å | 1.40Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| C7 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.37Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C8 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | N1 | 107.2° | 106.9° |
| O3 | S1 | O2 | 119.5° | 123.7° |
| O3 | S1 | C5 | 111.3° | 106.9° |
| S1 | N1 | C6 | 112.1° | 114.7° |
| N1 | S1 | O2 | 108.0° | 106.9° |
| N1 | S1 | C5 | 104.2° | 103.9° |
| S1 | N1 | H4 | 108.8° | 122.6° |
| N1 | C6 | N2 | 111.5° | 109.1° |
| C6 | N1 | H4 | 108.8° | 122.7° |
| N1 | C6 | H5 | 108.9° | 109.5° |
| N1 | C6 | H6 | 109.0° | 109.5° |
| O2 | S1 | C5 | 105.6° | 106.9° |
| S1 | C5 | C4 | 119.3° | 119.4° |
| S1 | C5 | C7 | 118.9° | 119.6° |
| C6 | N2 | C7 | 121.4° | 117.0° |
| C6 | N2 | C8 | 116.7° | 111.0° |
| N2 | C6 | H5 | 109.0° | 109.7° |
| N2 | C6 | H6 | 108.9° | 109.5° |
| C4 | C5 | C7 | 121.9° | 121.0° |
| C5 | C4 | C3 | 119.9° | 120.1° |
| C5 | C4 | H3 | 120.1° | 120.0° |
| C5 | C7 | N2 | 122.9° | 123.9° |
| C5 | C7 | C1 | 116.2° | 118.5° |
| C4 | C3 | O1 | 118.7° | 120.3° |
| C4 | C3 | C2 | 120.6° | 119.5° |
| C3 | C4 | H3 | 120.0° | 119.9° |
| C7 | N2 | C8 | 120.7° | 111.0° |
| N2 | C7 | C1 | 120.9° | 117.5° |
| N2 | C8 | C10 | 119.3° | 117.5° |
| N2 | C8 | C9 | 120.1° | 117.5° |
| N2 | C8 | H8 | 115.9° | 115.5° |
| C7 | C1 | C2 | 123.3° | 120.6° |
| C7 | C1 | H1 | 118.3° | 119.7° |
| O1 | C3 | C2 | 120.7° | 120.2° |
| C3 | O1 | H7 | 109.5° | 114.0° |
| C3 | C2 | C1 | 118.1° | 120.3° |
| C3 | C2 | H2 | 120.9° | 119.9° |
| C8 | C10 | C9 | 60.7° | 60.0° |
| C10 | C8 | C9 | 59.4° | 60.0° |
| C10 | C8 | H8 | 115.2° | 117.6° |
| C8 | C10 | H11 | 119.9° | 117.5° |
| C8 | C10 | H12 | 119.9° | 117.5° |
| C10 | C9 | C8 | 59.9° | 60.0° |
| C10 | C9 | H9 | 120.0° | 117.5° |
| C10 | C9 | H10 | 120.0° | 117.5° |
| C9 | C10 | H11 | 119.9° | 117.5° |
| C9 | C10 | H12 | 119.9° | 117.5° |
| C9 | C8 | H8 | 115.0° | 117.5° |
| C8 | C9 | H9 | 120.0° | 117.5° |
| C8 | C9 | H10 | 120.0° | 117.5° |
| C2 | C1 | H1 | 118.4° | 119.7° |
| C1 | C2 | H2 | 120.9° | 119.8° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 115.6° |
| H11 | C10 | H12 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | N1 | O2 | 129.9° | 134.3° |
| O3 | S1 | N1 | C5 | 118.1° | 112.9° |
| O3 | S1 | N1 | C6 | 165.8° | 149.3° |
| O3 | S1 | O2 | C5 | 126.3° | 124.6° |
| O3 | S1 | C5 | C4 | 48.6° | 61.4° |
| O3 | S1 | C5 | C7 | 132.3° | 119.6° |
| O3 | S1 | N1 | H4 | 73.8° | 30.7° |
| S1 | N1 | C6 | H4 | 120.4° | 180.0° |
| N1 | S1 | O2 | C5 | 111.0° | 110.8° |
| S1 | N1 | C6 | N2 | 63.2° | 63.4° |
| N1 | S1 | C5 | C4 | 163.8° | 174.2° |
| N1 | S1 | C5 | C7 | 17.1° | 6.7° |
| S1 | N1 | C6 | H5 | 57.1° | 56.7° |
| S1 | N1 | C6 | H6 | 176.5° | 176.8° |
| C6 | N1 | S1 | O2 | 64.3° | 76.4° |
| C6 | N1 | S1 | C5 | 47.7° | 36.4° |
| N1 | C6 | N2 | H5 | 120.3° | 120.0° |
| N1 | C6 | N2 | H6 | 120.3° | 119.9° |
| N1 | C6 | N2 | C7 | 45.4° | 59.5° |
| N1 | C6 | N2 | C8 | 146.9° | 171.8° |
| N1 | C6 | H5 | H6 | 119.1° | 120.1° |
| O2 | S1 | C5 | C4 | 82.5° | 72.9° |
| O2 | S1 | C5 | C7 | 96.6° | 106.1° |
| O2 | S1 | N1 | H4 | 56.1° | 103.6° |
| S1 | C5 | C4 | C7 | 179.1° | 179.0° |
| S1 | C5 | C4 | C3 | 178.9° | 177.6° |
| S1 | C5 | C7 | N2 | 0.5° | 3.5° |
| S1 | C5 | C7 | C1 | 179.0° | 176.7° |
| S1 | C5 | C4 | H3 | 1.1° | 2.4° |
| C5 | S1 | N1 | H4 | 168.1° | 143.6° |
| C6 | N2 | C7 | C5 | 12.7° | 29.7° |
| C6 | N2 | C7 | C8 | 167.3° | 128.7° |
| C6 | N2 | C7 | C1 | 166.7° | 150.5° |
| C6 | N2 | C8 | C10 | 51.2° | 85.1° |
| C6 | N2 | C8 | C9 | 120.8° | 153.7° |
| N2 | C6 | N1 | H4 | 176.4° | 116.6° |
| N2 | C6 | H5 | H6 | 119.1° | 120.1° |
| C6 | N2 | C8 | H8 | 93.6° | 60.7° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C7 | N2 | 179.6° | 177.5° |
| C4 | C5 | C7 | C1 | 0.1° | 2.3° |
| C5 | C4 | C3 | O1 | 179.2° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C7 | C5 | C4 | C3 | 0.1° | 1.5° |
| C5 | C7 | N2 | C1 | 179.5° | 179.8° |
| C5 | C7 | N2 | C8 | 180.0° | 158.4° |
| C5 | C7 | C1 | C2 | 0.6° | 1.7° |
| C5 | C7 | C1 | H1 | 179.4° | 178.6° |
| C7 | C5 | C4 | H3 | 179.9° | 178.6° |
| C4 | C3 | O1 | C2 | 178.6° | 179.9° |
| C4 | C3 | C2 | C1 | 1.0° | 0.6° |
| C4 | C3 | C2 | H2 | 179.0° | 179.4° |
| C4 | C3 | O1 | H7 | 180.0° | 90.0° |
| C7 | N2 | C8 | C10 | 141.0° | 143.1° |
| C7 | N2 | C8 | C9 | 71.4° | 74.4° |
| N2 | C7 | C1 | C2 | 179.9° | 178.1° |
| N2 | C7 | C1 | H1 | 0.1° | 1.7° |
| C7 | N2 | C6 | H5 | 74.9° | 60.5° |
| C7 | N2 | C6 | H6 | 165.7° | 179.3° |
| C7 | N2 | C8 | H8 | 74.3° | 71.2° |
| C8 | N2 | C7 | C1 | 0.5° | 21.8° |
| N2 | C8 | C10 | C9 | 109.7° | 107.5° |
| N2 | C8 | C10 | H8 | 145.0° | 145.0° |
| N2 | C8 | C9 | H8 | 146.0° | 144.9° |
| C8 | N2 | C6 | H5 | 92.8° | 68.2° |
| C8 | N2 | C6 | H6 | 26.6° | 52.0° |
| N2 | C8 | C9 | H9 | 142.2° | 0.1° |
| N2 | C8 | C9 | H10 | 1.1° | 145.0° |
| N2 | C8 | C10 | H11 | 140.6° | 145.0° |
| N2 | C8 | C10 | H12 | 0.1° | 0.0° |
| C7 | C1 | C2 | C3 | 1.0° | 0.3° |
| C7 | C1 | C2 | H1 | 180.0° | 179.7° |
| C7 | C1 | C2 | H2 | 179.0° | 179.7° |
| O1 | C3 | C2 | C1 | 179.6° | 179.5° |
| O1 | C3 | C2 | H2 | 0.4° | 0.5° |
| O1 | C3 | C4 | H3 | 0.8° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 178.9° | 180.0° |
| C2 | C3 | C4 | H3 | 179.4° | 180.0° |
| C2 | C3 | O1 | H7 | 1.4° | 90.1° |
| C8 | C10 | C9 | H11 | 109.6° | 107.5° |
| C8 | C10 | C9 | H12 | 109.7° | 107.5° |
| C10 | C8 | C9 | H8 | 105.7° | 107.6° |
| C8 | C10 | C9 | H9 | 109.4° | 107.5° |
| C8 | C10 | C9 | H10 | 109.4° | 107.5° |
| C8 | C10 | H11 | H12 | 144.4° | 145.7° |
| C10 | C9 | H9 | H10 | 144.8° | 145.7° |
| C9 | C10 | H11 | H12 | 144.4° | 145.7° |
| C8 | C9 | H9 | H10 | 144.8° | 145.7° |
| H1 | C1 | C2 | H2 | 1.1° | 0.0° |
| H4 | N1 | C6 | H5 | 63.3° | 123.3° |
| H4 | N1 | C6 | H6 | 56.1° | 3.2° |
| H8 | C8 | C9 | H9 | 3.7° | 145.0° |
| H8 | C8 | C9 | H10 | 144.9° | 0.1° |
| H8 | C8 | C10 | H11 | 4.3° | 0.0° |
| H8 | C8 | C10 | H12 | 145.0° | 145.0° |
| H9 | C9 | C10 | H11 | 0.2° | 145.0° |
| H9 | C9 | C10 | H12 | 140.9° | 0.0° |
| H10 | C9 | C10 | H11 | 140.9° | 0.0° |
| H10 | C9 | C10 | H12 | 0.2° | 145.0° |
