I8Y
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 | 1.67Å | |
| C | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| N | C1 | sing | 1.39Å | 1.38Å | |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C3 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.43Å | 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 | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 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 | 1.22Å | 1.23Å | |
| O3 | C6 | doub | 1.22Å | 1.22Å | |
| O4 | S | sing | 1.52Å | 1.40Å | |
| S | O5 | doub | 1.42Å | 1.44Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | C | 106.7° | 106.4° |
| O | S | O4 | 111.8° | 106.4° |
| O | S | O5 | 114.2° | 123.2° |
| S | C | C1 | 121.3° | 119.7° |
| S | C | C3 | 116.7° | 119.7° |
| C | S | O4 | 103.8° | 107.2° |
| C | S | O5 | 106.4° | 106.4° |
| C | C1 | N | 122.5° | 119.9° |
| C | C1 | C2 | 117.3° | 120.2° |
| C1 | C | C3 | 121.9° | 120.6° |
| N | C1 | C2 | 120.1° | 119.9° |
| C1 | N | H | 109.5° | 119.9° |
| C1 | N | H1 | 109.5° | 120.0° |
| C1 | C2 | O1 | 116.3° | 120.2° |
| C1 | C2 | C5 | 120.8° | 119.6° |
| O1 | C2 | C5 | 122.8° | 120.2° |
| C2 | O1 | H2 | 109.5° | 114.0° |
| C | C3 | C4 | 120.8° | 120.1° |
| C | C3 | H3 | 119.6° | 120.0° |
| C3 | C4 | C5 | 119.7° | 119.9° |
| C3 | C4 | C13 | 118.9° | 120.5° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C4 | C5 | C2 | 119.3° | 119.7° |
| C4 | C5 | C6 | 120.0° | 119.7° |
| C5 | C4 | C13 | 121.4° | 119.6° |
| C2 | C5 | C6 | 120.7° | 120.6° |
| C5 | C6 | C7 | 118.7° | 119.2° |
| C5 | C6 | O3 | 120.9° | 120.4° |
| C6 | C7 | C8 | 119.5° | 120.6° |
| C6 | C7 | C12 | 121.0° | 119.6° |
| C7 | C6 | O3 | 120.3° | 120.4° |
| C7 | C8 | C9 | 120.1° | 119.8° |
| C8 | C7 | C12 | 119.5° | 119.7° |
| C7 | C8 | H4 | 119.9° | 120.1° |
| C8 | C9 | C10 | 120.4° | 120.4° |
| C8 | C9 | H5 | 119.8° | 119.8° |
| C9 | C8 | H4 | 120.0° | 120.1° |
| C9 | C10 | C11 | 120.4° | 120.5° |
| C10 | C9 | H5 | 119.8° | 119.8° |
| C9 | C10 | H6 | 119.8° | 119.8° |
| C10 | C11 | C12 | 120.0° | 119.8° |
| C11 | C10 | H6 | 119.8° | 119.7° |
| C10 | C11 | H7 | 120.0° | 120.1° |
| C11 | C12 | C7 | 119.5° | 119.7° |
| C11 | C12 | C13 | 119.6° | 120.6° |
| C12 | C11 | H7 | 120.0° | 120.0° |
| C7 | C12 | C13 | 120.9° | 119.7° |
| C12 | C13 | C4 | 118.0° | 119.2° |
| C12 | C13 | O2 | 121.0° | 120.4° |
| C4 | C13 | O2 | 121.0° | 120.4° |
| O4 | S | O5 | 113.0° | 106.4° |
| S | O4 | H8 | 109.5° | 114.0° |
| H | N | H1 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | C | O4 | 118.3° | 113.6° |
| O | S | C | O5 | 122.3° | 132.9° |
| O | S | C | C1 | 147.9° | 36.5° |
| O | S | C | C3 | 27.8° | 143.6° |
| O | S | O4 | O5 | 130.5° | 133.0° |
| O | S | O4 | H8 | 0.0° | 66.5° |
| S | C | C1 | C3 | 175.5° | 180.0° |
| S | C | C1 | N | 11.9° | 0.3° |
| S | C | C1 | C2 | 170.8° | 180.0° |
| S | C | C3 | C4 | 171.5° | 180.0° |
| C | S | O4 | O5 | 114.9° | 113.5° |
| S | C | C3 | H3 | 8.5° | 0.0° |
| C | S | O4 | H8 | 114.7° | 180.0° |
| C | C1 | N | C2 | 177.1° | 179.7° |
| C | C1 | C2 | O1 | 179.9° | 180.0° |
| C1 | C | C3 | C4 | 4.2° | 0.0° |
| C | C1 | C2 | C5 | 1.2° | 0.0° |
| C1 | C | S | O4 | 93.8° | 150.0° |
| C1 | C | S | O5 | 25.7° | 96.5° |
| C1 | C | C3 | H3 | 175.8° | 179.9° |
| C | C1 | N | H | 180.0° | 179.7° |
| C | C1 | N | H1 | 60.0° | 0.3° |
| N | C1 | C2 | O1 | 2.6° | 0.4° |
| N | C1 | C | C3 | 172.5° | 179.7° |
| N | C1 | C2 | C5 | 176.1° | 179.7° |
| C1 | N | H | H1 | 120.0° | 179.9° |
| C1 | C2 | O1 | C5 | 178.7° | 180.0° |
| C2 | C1 | C | C3 | 4.7° | 0.0° |
| C1 | C2 | C5 | C4 | 2.7° | 0.1° |
| C1 | C2 | C5 | C6 | 176.8° | 180.0° |
| C1 | C2 | O1 | H2 | 176.5° | 90.0° |
| C2 | C1 | N | H | 2.9° | 0.1° |
| C2 | C1 | N | H1 | 122.9° | 180.0° |
| O1 | C2 | C5 | C4 | 176.0° | 179.9° |
| O1 | C2 | C5 | C6 | 4.6° | 0.0° |
| C | C3 | C4 | H3 | 180.0° | 180.0° |
| C | C3 | C4 | C5 | 0.1° | 0.0° |
| C | C3 | C4 | C13 | 178.4° | 180.0° |
| C3 | C | S | O4 | 90.5° | 30.0° |
| C3 | C | S | O5 | 150.1° | 83.5° |
| C3 | C4 | C5 | C13 | 178.4° | 180.0° |
| C3 | C4 | C5 | C2 | 3.3° | 0.1° |
| C3 | C4 | C5 | C6 | 176.2° | 180.0° |
| C3 | C4 | C13 | C12 | 176.1° | 166.2° |
| C3 | C4 | C13 | O2 | 4.1° | 13.8° |
| C4 | C5 | C2 | C6 | 179.5° | 180.0° |
| C4 | C5 | C6 | C7 | 1.0° | 13.7° |
| C5 | C4 | C13 | C12 | 2.3° | 13.8° |
| C5 | C4 | C13 | O2 | 177.5° | 166.3° |
| C4 | C5 | C6 | O3 | 177.5° | 166.3° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C2 | C5 | C6 | C7 | 179.5° | 166.3° |
| C2 | C5 | C4 | C13 | 178.3° | 179.9° |
| C2 | C5 | C6 | O3 | 1.9° | 13.7° |
| C5 | C2 | O1 | H2 | 4.8° | 90.0° |
| C5 | C6 | C7 | O3 | 178.6° | 180.0° |
| C5 | C6 | C7 | C8 | 177.7° | 166.2° |
| C5 | C6 | C7 | C12 | 0.0° | 13.7° |
| C6 | C5 | C4 | C13 | 2.2° | 0.0° |
| C6 | C7 | C8 | C12 | 177.7° | 180.0° |
| C6 | C7 | C8 | C9 | 176.3° | 179.9° |
| C6 | C7 | C12 | C11 | 177.1° | 180.0° |
| C6 | C7 | C12 | C13 | 0.1° | 0.0° |
| C6 | C7 | C8 | H4 | 3.7° | 0.0° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.8° | 0.1° |
| C8 | C7 | C12 | C11 | 0.6° | 0.0° |
| C8 | C7 | C12 | C13 | 177.8° | 180.0° |
| C8 | C7 | C6 | O3 | 0.9° | 13.7° |
| C7 | C8 | C9 | H5 | 179.2° | 179.9° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C9 | C8 | C7 | C12 | 1.4° | 0.0° |
| C8 | C9 | C10 | H6 | 179.4° | 180.0° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.4° | 0.1° |
| C9 | C10 | C11 | H7 | 178.5° | 180.0° |
| C10 | C9 | C8 | H4 | 179.2° | 180.0° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.8° | 0.1° |
| C10 | C11 | C12 | C13 | 176.4° | 180.0° |
| C11 | C10 | C9 | H5 | 179.4° | 180.0° |
| C11 | C12 | C7 | C13 | 177.2° | 179.9° |
| C11 | C12 | C13 | C4 | 176.0° | 166.2° |
| C11 | C12 | C13 | O2 | 4.3° | 13.7° |
| C12 | C11 | C10 | H6 | 178.5° | 180.0° |
| C7 | C12 | C13 | C4 | 1.2° | 13.8° |
| C7 | C12 | C13 | O2 | 178.5° | 166.3° |
| C12 | C7 | C6 | O3 | 178.6° | 166.3° |
| C7 | C12 | C11 | H7 | 179.2° | 179.9° |
| C12 | C7 | C8 | H4 | 178.6° | 180.0° |
| C12 | C13 | C4 | O2 | 179.7° | 179.9° |
| C13 | C12 | C11 | H7 | 3.6° | 0.0° |
| C13 | C4 | C3 | H3 | 1.7° | 0.0° |
| O5 | S | O4 | H8 | 130.5° | 66.5° |
| H5 | C9 | C10 | H6 | 0.6° | 0.0° |
| H5 | C9 | C8 | H4 | 0.8° | 0.0° |
| H6 | C10 | C11 | H7 | 1.5° | 0.0° |
