3I0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S | doub | 1.42Å | 1.45Å | |
| O | S | doub | 1.42Å | 1.45Å | |
| S | O1 | sing | 1.52Å | 1.45Å | |
| S | C8 | sing | 1.76Å | 1.77Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C9 | C | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C | N | sing | 1.39Å | 1.38Å | |
| C | C1 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | C1 | doub | 1.42Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | O6 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.77Å | |
| O3 | S1 | doub | 1.42Å | 1.48Å | |
| S1 | O4 | doub | 1.42Å | 1.44Å | |
| S1 | O5 | sing | 1.52Å | 1.44Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| O6 | H7 | sing | 0.97Å | 0.95Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| O5 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | O | 112.4° | 123.1° |
| O2 | S | O1 | 112.9° | 106.4° |
| O2 | S | C8 | 106.3° | 106.4° |
| O | S | O1 | 112.3° | 106.4° |
| O | S | C8 | 106.1° | 106.4° |
| O1 | S | C8 | 106.3° | 107.2° |
| S | O1 | H8 | 109.5° | 114.0° |
| S | C8 | C9 | 119.1° | 119.4° |
| S | C8 | C7 | 119.5° | 119.5° |
| C9 | C8 | C7 | 121.3° | 121.1° |
| C8 | C9 | C | 120.0° | 120.7° |
| C8 | C9 | H3 | 120.0° | 119.7° |
| C8 | C7 | C6 | 120.6° | 120.0° |
| C8 | C7 | H6 | 119.7° | 120.0° |
| C9 | C | N | 118.5° | 120.3° |
| C9 | C | C1 | 120.3° | 119.4° |
| C | C9 | H3 | 120.0° | 119.6° |
| C7 | C6 | C1 | 119.7° | 119.5° |
| C7 | C6 | C5 | 121.2° | 121.1° |
| C6 | C7 | H6 | 119.7° | 120.0° |
| N | C | C1 | 121.3° | 120.3° |
| C | N | H4 | 109.5° | 120.0° |
| C | N | H5 | 109.5° | 120.0° |
| C | C1 | C6 | 118.1° | 119.3° |
| C | C1 | C2 | 123.7° | 121.2° |
| C1 | C6 | C5 | 119.1° | 119.4° |
| C6 | C1 | C2 | 118.2° | 119.4° |
| C6 | C5 | C4 | 120.5° | 119.9° |
| C6 | C5 | H2 | 119.8° | 120.1° |
| C1 | C2 | O6 | 119.8° | 120.3° |
| C1 | C2 | C3 | 120.6° | 119.4° |
| C5 | C4 | C3 | 121.0° | 121.0° |
| C5 | C4 | S1 | 119.5° | 119.5° |
| C4 | C5 | H2 | 119.7° | 120.0° |
| O6 | C2 | C3 | 119.6° | 120.3° |
| C2 | O6 | H7 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.5° | 120.7° |
| C2 | C3 | H1 | 119.7° | 119.6° |
| C3 | C4 | S1 | 119.5° | 119.5° |
| C4 | C3 | H1 | 119.8° | 119.6° |
| C4 | S1 | O3 | 106.4° | 106.4° |
| C4 | S1 | O4 | 106.6° | 106.4° |
| C4 | S1 | O5 | 106.5° | 107.2° |
| O3 | S1 | O4 | 111.6° | 123.1° |
| O3 | S1 | O5 | 111.5° | 106.4° |
| O4 | S1 | O5 | 113.8° | 106.4° |
| S1 | O5 | H9 | 109.5° | 114.0° |
| H4 | N | H5 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | O | O1 | 128.5° | 122.9° |
| O2 | S | O | C8 | 115.8° | 122.9° |
| O2 | S | O1 | C8 | 116.2° | 113.6° |
| O2 | S | C8 | C9 | 32.1° | 23.5° |
| O2 | S | C8 | C7 | 147.8° | 156.5° |
| O2 | S | O1 | H8 | 128.3° | 66.5° |
| O | S | O1 | C8 | 115.6° | 113.5° |
| O | S | C8 | C9 | 87.7° | 156.4° |
| O | S | C8 | C7 | 92.4° | 23.6° |
| O | S | O1 | H8 | 0.0° | 66.4° |
| O1 | S | C8 | C9 | 152.5° | 90.0° |
| O1 | S | C8 | C7 | 27.3° | 90.0° |
| S | C8 | C9 | C7 | 179.8° | 180.0° |
| S | C8 | C9 | C | 179.7° | 180.0° |
| S | C8 | C7 | C6 | 179.8° | 180.0° |
| S | C8 | C9 | H3 | 0.3° | 0.0° |
| S | C8 | C7 | H6 | 0.2° | 0.0° |
| C8 | S | O1 | H8 | 115.6° | 180.0° |
| C8 | C9 | C | H3 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C9 | C | N | 179.9° | 180.0° |
| C8 | C9 | C | C1 | 0.0° | 0.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C | 0.2° | 0.0° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | C1 | 0.2° | 0.0° |
| C8 | C7 | C6 | C5 | 179.6° | 179.9° |
| C7 | C8 | C9 | H3 | 179.8° | 180.0° |
| C9 | C | N | C1 | 179.9° | 180.0° |
| C9 | C | C1 | C6 | 0.3° | 0.0° |
| C9 | C | C1 | C2 | 179.8° | 179.9° |
| C9 | C | N | H4 | 180.0° | 152.4° |
| C9 | C | N | H5 | 60.0° | 27.5° |
| C7 | C6 | C1 | C | 0.4° | 0.0° |
| C7 | C6 | C1 | C5 | 179.9° | 180.0° |
| C7 | C6 | C1 | C2 | 179.7° | 180.0° |
| C7 | C6 | C5 | C4 | 179.8° | 179.7° |
| C7 | C6 | C5 | H2 | 0.2° | 0.0° |
| N | C | C1 | C6 | 179.8° | 180.0° |
| N | C | C1 | C2 | 0.1° | 0.1° |
| N | C | C9 | H3 | 0.0° | 0.0° |
| C | N | H4 | H5 | 120.0° | 180.0° |
| C | C1 | C6 | C2 | 179.9° | 179.9° |
| C | C1 | C6 | C5 | 179.5° | 180.0° |
| C | C1 | C2 | O6 | 1.6° | 0.1° |
| C | C1 | C2 | C3 | 179.2° | 179.7° |
| C1 | C | C9 | H3 | 180.0° | 180.0° |
| C1 | C | N | H4 | 0.0° | 27.6° |
| C1 | C | N | H5 | 119.9° | 152.4° |
| C1 | C6 | C5 | C4 | 0.1° | 0.3° |
| C6 | C1 | C2 | O6 | 178.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C7 | H6 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.3° | 0.2° |
| C6 | C5 | C4 | S1 | 179.6° | 180.0° |
| C5 | C6 | C7 | H6 | 0.4° | 0.1° |
| C1 | C2 | O6 | C3 | 179.1° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.3° |
| C1 | C2 | C3 | H1 | 179.6° | 179.7° |
| C1 | C2 | O6 | H7 | 180.0° | 90.3° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | S1 | 179.9° | 179.8° |
| C5 | C4 | S1 | O3 | 34.0° | 156.4° |
| C5 | C4 | S1 | O4 | 85.2° | 23.5° |
| C5 | C4 | S1 | O5 | 153.0° | 90.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| O6 | C2 | C3 | C4 | 178.7° | 180.0° |
| O6 | C2 | C3 | H1 | 1.3° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | S1 | 179.9° | 179.7° |
| C3 | C2 | O6 | H7 | 0.9° | 90.0° |
| C3 | C4 | S1 | O3 | 146.1° | 23.8° |
| C3 | C4 | S1 | O4 | 94.7° | 156.7° |
| C3 | C4 | S1 | O5 | 27.1° | 89.8° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C4 | S1 | O3 | O4 | 115.9° | 122.9° |
| C4 | S1 | O3 | O5 | 115.7° | 114.1° |
| C4 | S1 | O4 | O5 | 117.1° | 114.1° |
| S1 | C4 | C3 | H1 | 0.2° | 0.3° |
| S1 | C4 | C5 | H2 | 0.4° | 0.3° |
| C4 | S1 | O5 | H9 | 117.1° | 180.0° |
| O3 | S1 | O4 | O5 | 127.2° | 123.0° |
| O3 | S1 | O5 | H9 | 127.3° | 66.5° |
| O4 | S1 | O5 | H9 | 0.0° | 66.4° |
