I8U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.44Å | |
| C | S | sing | 1.76Å | 1.69Å | |
| C | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.48Å | |
| C13 | C4 | sing | 1.48Å | 1.48Å | |
| O2 | C13 | doub | 1.21Å | 1.23Å | |
| O3 | C6 | doub | 1.22Å | 1.22Å | |
| O4 | S | sing | 1.52Å | 1.48Å | |
| S | O5 | doub | 1.42Å | 1.44Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H | sing | 0.97Å | 0.95Å | |
| O4 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | C | 105.7° | 106.4° |
| O | S | O4 | 113.0° | 106.4° |
| O | S | O5 | 114.5° | 123.2° |
| S | C | C1 | 122.1° | 119.8° |
| S | C | C3 | 117.6° | 119.8° |
| C | S | O4 | 105.3° | 107.2° |
| C | S | O5 | 106.5° | 106.4° |
| C | C1 | O1 | 121.3° | 119.9° |
| C | C1 | C2 | 119.2° | 120.3° |
| C1 | C | C3 | 120.2° | 120.4° |
| O1 | C1 | C2 | 119.5° | 119.8° |
| C1 | O1 | H | 109.5° | 114.0° |
| C1 | C2 | C5 | 120.8° | 119.7° |
| C1 | C2 | H1 | 119.6° | 120.1° |
| C | C3 | C4 | 121.0° | 119.9° |
| C | C3 | H2 | 119.5° | 120.1° |
| C3 | C4 | C5 | 119.1° | 119.8° |
| C3 | C4 | C13 | 119.7° | 120.5° |
| C4 | C3 | H2 | 119.5° | 120.0° |
| C4 | C5 | C2 | 119.6° | 119.8° |
| C4 | C5 | C6 | 120.9° | 119.7° |
| C5 | C4 | C13 | 121.1° | 119.7° |
| C2 | C5 | C6 | 119.4° | 120.5° |
| C5 | C2 | H1 | 119.6° | 120.1° |
| C5 | C6 | C7 | 118.1° | 119.1° |
| C5 | C6 | O3 | 121.0° | 120.4° |
| C6 | C7 | C8 | 119.5° | 120.6° |
| C6 | C7 | C12 | 120.9° | 119.7° |
| C7 | C6 | O3 | 121.0° | 120.5° |
| C7 | C8 | C9 | 120.2° | 119.8° |
| C8 | C7 | C12 | 119.4° | 119.8° |
| C7 | C8 | H3 | 119.9° | 120.1° |
| C8 | C9 | C10 | 120.4° | 120.5° |
| C9 | C8 | H3 | 119.9° | 120.1° |
| C8 | C9 | H4 | 119.8° | 119.8° |
| C9 | C10 | C11 | 120.5° | 120.5° |
| C10 | C9 | H4 | 119.8° | 119.8° |
| C9 | C10 | H5 | 119.8° | 119.7° |
| C10 | C11 | C12 | 120.1° | 119.8° |
| C11 | C10 | H5 | 119.8° | 119.8° |
| C10 | C11 | H6 | 120.0° | 120.1° |
| C11 | C12 | C7 | 119.4° | 119.8° |
| C11 | C12 | C13 | 119.5° | 120.5° |
| C12 | C11 | H6 | 120.0° | 120.1° |
| C7 | C12 | C13 | 121.0° | 119.7° |
| C12 | C13 | C4 | 117.9° | 119.2° |
| C12 | C13 | O2 | 120.9° | 120.4° |
| C4 | C13 | O2 | 121.1° | 120.4° |
| O4 | S | O5 | 111.1° | 106.4° |
| S | O4 | H7 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | C | O4 | 119.8° | 113.5° |
| O | S | C | O5 | 122.1° | 132.9° |
| O | S | C | C1 | 88.4° | 143.5° |
| O | S | C | C3 | 94.3° | 36.5° |
| O | S | O4 | O5 | 130.2° | 132.9° |
| O | S | O4 | H7 | 130.2° | 66.4° |
| S | C | C1 | C3 | 177.2° | 180.0° |
| S | C | C1 | O1 | 9.0° | 0.3° |
| S | C | C1 | C2 | 173.7° | 179.9° |
| S | C | C3 | C4 | 174.3° | 180.0° |
| C | S | O4 | O5 | 114.9° | 113.5° |
| S | C | C3 | H2 | 5.7° | 0.1° |
| C | S | O4 | H7 | 115.0° | 180.0° |
| C | C1 | O1 | C2 | 177.3° | 179.7° |
| C1 | C | C3 | C4 | 3.0° | 0.0° |
| C | C1 | C2 | C5 | 1.2° | 0.0° |
| C1 | C | S | O4 | 31.4° | 30.0° |
| C1 | C | S | O5 | 149.4° | 83.5° |
| C | C1 | C2 | H1 | 178.8° | 179.9° |
| C1 | C | C3 | H2 | 177.0° | 179.9° |
| C | C1 | O1 | H | 180.0° | 90.3° |
| O1 | C1 | C | C3 | 173.8° | 179.7° |
| O1 | C1 | C2 | C5 | 176.2° | 179.6° |
| O1 | C1 | C2 | H1 | 3.8° | 0.4° |
| C2 | C1 | C | C3 | 3.5° | 0.0° |
| C1 | C2 | C5 | C4 | 1.7° | 0.1° |
| C1 | C2 | C5 | H1 | 180.0° | 180.0° |
| C1 | C2 | C5 | C6 | 175.3° | 180.0° |
| C2 | C1 | O1 | H | 2.7° | 90.1° |
| C | C3 | C4 | H2 | 180.0° | 179.9° |
| C | C3 | C4 | C5 | 0.2° | 0.1° |
| C | C3 | C4 | C13 | 175.9° | 179.9° |
| C3 | C | S | O4 | 145.9° | 150.0° |
| C3 | C | S | O5 | 27.9° | 96.5° |
| C3 | C4 | C5 | C13 | 176.0° | 179.8° |
| C3 | C4 | C5 | C2 | 2.2° | 0.2° |
| C3 | C4 | C5 | C6 | 174.7° | 179.9° |
| C3 | C4 | C13 | C12 | 172.8° | 166.1° |
| C3 | C4 | C13 | O2 | 9.3° | 14.0° |
| C4 | C5 | C2 | C6 | 176.9° | 179.9° |
| C4 | C5 | C6 | C7 | 1.1° | 13.8° |
| C5 | C4 | C13 | C12 | 3.2° | 13.7° |
| C5 | C4 | C13 | O2 | 174.7° | 166.2° |
| C4 | C5 | C6 | O3 | 179.1° | 166.2° |
| C4 | C5 | C2 | H1 | 178.4° | 179.9° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| C2 | C5 | C6 | C7 | 175.8° | 166.2° |
| C2 | C5 | C4 | C13 | 178.2° | 180.0° |
| C2 | C5 | C6 | O3 | 4.1° | 13.7° |
| C5 | C6 | C7 | O3 | 179.8° | 179.9° |
| C5 | C6 | C7 | C8 | 174.8° | 166.1° |
| C5 | C6 | C7 | C12 | 1.6° | 13.8° |
| C6 | C5 | C4 | C13 | 1.3° | 0.1° |
| C6 | C5 | C2 | H1 | 4.7° | 0.1° |
| C6 | C7 | C8 | C12 | 176.4° | 180.0° |
| C6 | C7 | C8 | C9 | 175.3° | 180.0° |
| C6 | C7 | C12 | C11 | 175.9° | 180.0° |
| C6 | C7 | C12 | C13 | 0.3° | 0.1° |
| C6 | C7 | C8 | H3 | 4.7° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.1° |
| C8 | C7 | C12 | C11 | 0.5° | 0.1° |
| C8 | C7 | C12 | C13 | 176.7° | 179.9° |
| C8 | C7 | C6 | O3 | 5.1° | 13.8° |
| C7 | C8 | C9 | H4 | 179.4° | 180.0° |
| C8 | C9 | C10 | H4 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | C8 | C7 | C12 | 1.1° | 0.0° |
| C8 | C9 | C10 | H5 | 179.5° | 179.9° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.1° | 0.0° |
| C10 | C9 | C8 | H3 | 179.3° | 179.9° |
| C9 | C10 | C11 | H6 | 178.8° | 180.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.6° | 0.1° |
| C10 | C11 | C12 | C13 | 175.6° | 179.9° |
| C11 | C10 | C9 | H4 | 179.5° | 180.0° |
| C11 | C12 | C7 | C13 | 176.2° | 179.9° |
| C11 | C12 | C13 | C4 | 173.5° | 166.3° |
| C11 | C12 | C13 | O2 | 8.6° | 13.9° |
| C12 | C11 | C10 | H5 | 178.8° | 179.9° |
| C7 | C12 | C13 | C4 | 2.7° | 13.7° |
| C7 | C12 | C13 | O2 | 175.2° | 166.2° |
| C12 | C7 | C6 | O3 | 178.5° | 166.2° |
| C12 | C7 | C8 | H3 | 178.8° | 180.0° |
| C7 | C12 | C11 | H6 | 179.3° | 179.9° |
| C12 | C13 | C4 | O2 | 177.9° | 179.8° |
| C13 | C12 | C11 | H6 | 4.4° | 0.1° |
| C13 | C4 | C3 | H2 | 4.1° | 0.1° |
| O5 | S | O4 | H7 | 0.0° | 66.5° |
| H3 | C8 | C9 | H4 | 0.7° | 0.0° |
| H4 | C9 | C10 | H5 | 0.5° | 0.1° |
| H5 | C10 | C11 | H6 | 1.2° | 0.1° |
