1PS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.32Å | 1.38Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | S1 | sing | 1.81Å | 1.75Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| S1 | O1 | sing | 1.46Å | 1.47Å | |
| S1 | O2 | doub | 1.45Å | 1.46Å | |
| S1 | O3 | doub | 1.45Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C3 | 121.1° | 121.7° |
| C1 | N1 | C6 | 120.5° | 119.1° |
| N1 | C1 | C2 | 120.2° | 120.8° |
| N1 | C1 | H1 | 119.6° | 119.6° |
| C3 | N1 | C6 | 118.3° | 119.1° |
| N1 | C3 | C4 | 119.2° | 120.7° |
| N1 | C3 | H3 | 120.3° | 119.6° |
| N1 | C6 | C7 | 110.9° | 109.5° |
| N1 | C6 | H61 | 111.7° | 109.5° |
| N1 | C6 | H62 | 111.7° | 109.5° |
| C2 | C1 | H1 | 120.2° | 119.6° |
| C1 | C2 | C5 | 119.0° | 119.2° |
| C1 | C2 | H2 | 120.2° | 120.4° |
| C5 | C2 | H2 | 120.9° | 120.4° |
| C2 | C5 | C4 | 121.0° | 118.4° |
| C2 | C5 | H5 | 119.7° | 120.8° |
| C4 | C3 | H3 | 120.4° | 119.7° |
| C3 | C4 | C5 | 119.5° | 119.2° |
| C3 | C4 | H4 | 120.4° | 120.4° |
| C5 | C4 | H4 | 120.2° | 120.4° |
| C4 | C5 | H5 | 119.2° | 120.8° |
| C7 | C6 | H61 | 111.7° | 109.5° |
| C7 | C6 | H62 | 111.7° | 109.5° |
| C6 | C7 | C8 | 109.7° | 109.5° |
| C6 | C7 | H71 | 112.1° | 109.5° |
| C6 | C7 | H72 | 112.1° | 109.5° |
| H61 | C6 | H62 | 98.7° | 109.5° |
| C8 | C7 | H71 | 112.2° | 109.5° |
| C8 | C7 | H72 | 112.2° | 109.5° |
| C7 | C8 | S1 | 114.5° | 109.5° |
| C7 | C8 | H81 | 110.3° | 109.5° |
| C7 | C8 | H82 | 110.3° | 109.5° |
| H71 | C7 | H72 | 98.2° | 109.5° |
| S1 | C8 | H81 | 110.4° | 109.4° |
| S1 | C8 | H82 | 110.4° | 109.5° |
| C8 | S1 | O1 | 106.3° | 109.3° |
| C8 | S1 | O2 | 105.8° | 109.3° |
| C8 | S1 | O3 | 106.0° | 109.3° |
| H81 | C8 | H82 | 99.9° | 109.5° |
| O1 | S1 | O2 | 112.9° | 109.6° |
| O1 | S1 | O3 | 111.8° | 109.7° |
| O2 | S1 | O3 | 113.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C3 | C6 | 179.5° | 179.7° |
| N1 | C1 | C2 | H1 | 180.0° | 179.9° |
| N1 | C1 | C2 | C5 | 0.2° | 0.1° |
| N1 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | N1 | C3 | C4 | 0.1° | 0.5° |
| C1 | N1 | C3 | H3 | 179.9° | 180.0° |
| C1 | N1 | C6 | C7 | 95.8° | 90.0° |
| C1 | N1 | C6 | H61 | 29.5° | 30.0° |
| C1 | N1 | C6 | H62 | 138.9° | 150.0° |
| C3 | N1 | C1 | C2 | 0.2° | 0.3° |
| C3 | N1 | C1 | H1 | 179.7° | 179.8° |
| N1 | C3 | C4 | H3 | 180.0° | 179.5° |
| N1 | C3 | C4 | C5 | 0.2° | 0.5° |
| N1 | C3 | C4 | H4 | 179.8° | 179.7° |
| C3 | N1 | C6 | C7 | 83.7° | 90.3° |
| C3 | N1 | C6 | H61 | 151.0° | 149.8° |
| C3 | N1 | C6 | H62 | 41.6° | 29.7° |
| C6 | N1 | C1 | C2 | 179.2° | 180.0° |
| C6 | N1 | C1 | H1 | 0.8° | 0.0° |
| C6 | N1 | C3 | C4 | 179.4° | 179.8° |
| C6 | N1 | C3 | H3 | 0.6° | 0.3° |
| N1 | C6 | C7 | H61 | 125.3° | 120.0° |
| N1 | C6 | C7 | H62 | 125.2° | 120.0° |
| N1 | C6 | H61 | H62 | 117.5° | 120.0° |
| N1 | C6 | C7 | C8 | 64.8° | 180.0° |
| N1 | C6 | C7 | H71 | 169.9° | 60.0° |
| N1 | C6 | C7 | H72 | 60.5° | 60.0° |
| C1 | C2 | C5 | H2 | 180.0° | 179.9° |
| C1 | C2 | C5 | C4 | 0.1° | 0.1° |
| C1 | C2 | C5 | H5 | 179.9° | 180.0° |
| H1 | C1 | C2 | C5 | 179.8° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.1° |
| C2 | C5 | C4 | C3 | 0.3° | 0.3° |
| C2 | C5 | C4 | H5 | 179.9° | 179.9° |
| C2 | C5 | C4 | H4 | 179.7° | 179.9° |
| H2 | C2 | C5 | C4 | 179.9° | 180.0° |
| H2 | C2 | C5 | H5 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | H5 | 179.8° | 179.8° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.2° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| C7 | C6 | H61 | H62 | 117.6° | 120.0° |
| C6 | C7 | C8 | H71 | 125.3° | 120.0° |
| C6 | C7 | C8 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H72 | 118.0° | 120.0° |
| C6 | C7 | C8 | S1 | 175.0° | 180.0° |
| C6 | C7 | C8 | H81 | 49.7° | 60.0° |
| C6 | C7 | C8 | H82 | 59.8° | 60.0° |
| H61 | C6 | C7 | C8 | 60.5° | 60.0° |
| H61 | C6 | C7 | H71 | 64.8° | NaN° |
| H61 | C6 | C7 | H72 | 174.2° | 60.0° |
| H62 | C6 | C7 | C8 | 169.9° | 60.0° |
| H62 | C6 | C7 | H71 | 44.6° | 60.0° |
| H62 | C6 | C7 | H72 | 64.8° | 180.0° |
| C8 | C7 | H71 | H72 | 118.1° | 120.0° |
| C7 | C8 | S1 | H81 | 125.2° | 120.0° |
| C7 | C8 | S1 | H82 | 125.2° | 120.0° |
| C7 | C8 | H81 | H82 | 116.2° | 120.0° |
| C7 | C8 | S1 | O1 | 52.6° | 180.0° |
| C7 | C8 | S1 | O2 | 172.9° | 60.0° |
| C7 | C8 | S1 | O3 | 66.4° | 60.0° |
| H71 | C7 | C8 | S1 | 59.8° | 60.0° |
| H71 | C7 | C8 | H81 | 175.0° | 180.0° |
| H71 | C7 | C8 | H82 | 65.5° | 60.0° |
| H72 | C7 | C8 | S1 | 49.7° | 60.0° |
| H72 | C7 | C8 | H81 | 75.5° | 60.0° |
| H72 | C7 | C8 | H82 | 175.0° | 180.0° |
| S1 | C8 | H81 | H82 | 116.3° | 120.0° |
| C8 | S1 | O1 | O2 | 115.5° | 119.8° |
| C8 | S1 | O1 | O3 | 115.3° | 119.8° |
| C8 | S1 | O2 | O3 | 115.8° | 119.8° |
| H81 | C8 | S1 | O1 | 177.9° | 60.0° |
| H81 | C8 | S1 | O2 | 61.9° | 180.0° |
| H81 | C8 | S1 | O3 | 58.8° | 60.0° |
| H82 | C8 | S1 | O1 | 72.6° | 60.0° |
| H82 | C8 | S1 | O2 | 47.6° | 60.0° |
| H82 | C8 | S1 | O3 | 168.3° | 180.0° |
| O1 | S1 | O2 | O3 | 128.4° | 120.4° |
