S95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| N | C3 | sing | 1.31Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C2 | sing | 1.42Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.45Å | |
| O2 | S | doub | 1.42Å | 1.45Å | |
| C7 | S | sing | 1.76Å | 1.79Å | |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C1 | C | doub | 1.36Å | 1.36Å | Aromatic |
| S | O | sing | 1.52Å | 1.46Å | |
| C | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| O | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N | C3 | 117.6° | 122.8° |
| N | C4 | C5 | 124.2° | 121.9° |
| N | C4 | H1 | 117.9° | 119.1° |
| N | C3 | C2 | 124.1° | 119.9° |
| N | C3 | H6 | 118.0° | 120.1° |
| C4 | C5 | C6 | 119.3° | 118.6° |
| C5 | C4 | H1 | 117.9° | 119.0° |
| C4 | C5 | H2 | 120.3° | 120.7° |
| C5 | C6 | C2 | 117.5° | 118.3° |
| C5 | C6 | C7 | 124.9° | 122.2° |
| C6 | C5 | H2 | 120.4° | 120.7° |
| C3 | C2 | C6 | 117.2° | 118.5° |
| C3 | C2 | C1 | 123.3° | 122.1° |
| C2 | C3 | H6 | 117.9° | 120.0° |
| C2 | C6 | C7 | 117.5° | 119.5° |
| C6 | C2 | C1 | 119.5° | 119.4° |
| C6 | C7 | S | 121.2° | 120.3° |
| C6 | C7 | C8 | 121.1° | 119.5° |
| C2 | C1 | C | 120.7° | 119.5° |
| C2 | C1 | H5 | 119.7° | 120.2° |
| O1 | S | O2 | 112.2° | 123.2° |
| O1 | S | C7 | 106.5° | 106.4° |
| O1 | S | O | 112.5° | 106.4° |
| O2 | S | C7 | 106.4° | 106.4° |
| O2 | S | O | 112.4° | 106.4° |
| S | C7 | C8 | 117.8° | 120.2° |
| C7 | S | O | 106.3° | 107.2° |
| C7 | C8 | C | 120.5° | 121.0° |
| C7 | C8 | H3 | 119.7° | 119.5° |
| C1 | C | C8 | 120.8° | 121.1° |
| C1 | C | H4 | 119.6° | 119.5° |
| C | C1 | H5 | 119.7° | 120.2° |
| S | O | H7 | 109.5° | 114.0° |
| C | C8 | H3 | 119.8° | 119.5° |
| C8 | C | H4 | 119.6° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C4 | C5 | H1 | 180.0° | 179.8° |
| N | C4 | C5 | C6 | 0.8° | 0.2° |
| C4 | N | C3 | C2 | 0.1° | 0.1° |
| N | C4 | C5 | H2 | 179.2° | 179.8° |
| C4 | N | C3 | H6 | 179.9° | 180.0° |
| C3 | N | C4 | C5 | 0.8° | 0.2° |
| N | C3 | C2 | H6 | 180.0° | 179.9° |
| N | C3 | C2 | C6 | 0.4° | 0.4° |
| N | C3 | C2 | C1 | 179.5° | 180.0° |
| C3 | N | C4 | H1 | 179.2° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C2 | 0.2° | 0.1° |
| C4 | C5 | C6 | C7 | 179.1° | 180.0° |
| C5 | C6 | C2 | C3 | 0.3° | 0.3° |
| C5 | C6 | C2 | C7 | 179.4° | 180.0° |
| C5 | C6 | C2 | C1 | 179.6° | 180.0° |
| C5 | C6 | C7 | S | 0.4° | 0.0° |
| C5 | C6 | C7 | C8 | 179.8° | 180.0° |
| C6 | C5 | C4 | H1 | 179.2° | 180.0° |
| C3 | C2 | C6 | C1 | 180.0° | 179.6° |
| C3 | C2 | C6 | C7 | 179.7° | 179.7° |
| C3 | C2 | C1 | C | 179.8° | 179.7° |
| C3 | C2 | C1 | H5 | 0.2° | 0.3° |
| C2 | C6 | C7 | S | 178.9° | 179.9° |
| C2 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C2 | C1 | C | 0.2° | 0.1° |
| C2 | C6 | C5 | H2 | 179.8° | 180.0° |
| C6 | C2 | C1 | H5 | 179.8° | 179.9° |
| C6 | C2 | C3 | H6 | 179.6° | 179.8° |
| C7 | C6 | C2 | C1 | 0.2° | 0.1° |
| C6 | C7 | S | O1 | 57.6° | 36.5° |
| C6 | C7 | S | O2 | 62.3° | 96.5° |
| C6 | C7 | S | C8 | 179.4° | 180.0° |
| C6 | C7 | S | O | 177.8° | 150.0° |
| C6 | C7 | C8 | C | 0.2° | 0.0° |
| C7 | C6 | C5 | H2 | 0.9° | 0.0° |
| C6 | C7 | C8 | H3 | 179.8° | 180.0° |
| C2 | C1 | C | H5 | 180.0° | 180.0° |
| C2 | C1 | C | C8 | 0.5° | 0.1° |
| C2 | C1 | C | H4 | 179.6° | 180.0° |
| C1 | C2 | C3 | H6 | 0.5° | 0.1° |
| O1 | S | O2 | C7 | 116.1° | 123.0° |
| O1 | S | O2 | O | 128.0° | 122.9° |
| O1 | S | C7 | O | 120.2° | 113.5° |
| O1 | S | C7 | C8 | 123.0° | 143.6° |
| O1 | S | O | H7 | 127.9° | 66.5° |
| O2 | S | C7 | O | 119.9° | 113.6° |
| O2 | S | C7 | C8 | 117.1° | 83.5° |
| O2 | S | O | H7 | 0.0° | 66.5° |
| S | C7 | C8 | C | 179.2° | 179.9° |
| S | C7 | C8 | H3 | 0.8° | 0.0° |
| C7 | S | O | H7 | 115.9° | 180.0° |
| C7 | C8 | C | C1 | 0.3° | 0.0° |
| C8 | C7 | S | O | 2.8° | 30.1° |
| C7 | C8 | C | H3 | 180.0° | 179.9° |
| C7 | C8 | C | H4 | 179.7° | 180.0° |
| C1 | C | C8 | H4 | 180.0° | 180.0° |
| C1 | C | C8 | H3 | 179.7° | 180.0° |
| C8 | C | C1 | H5 | 179.5° | 180.0° |
| H1 | C4 | C5 | H2 | 0.8° | 0.0° |
| H3 | C8 | C | H4 | 0.3° | 0.1° |
| H4 | C | C1 | H5 | 0.4° | 0.0° |
