ISF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.78Å | 1.67Å | Aromatic |
| S1 | C5 | sing | 1.73Å | 1.68Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.46Å | 1.38Å | |
| C3 | C4 | sing | 1.37Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.36Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | I1 | sing | 2.09Å | 2.04Å | |
| C6 | O7 | doub | 1.22Å | 1.22Å | |
| C6 | C8 | sing | 1.48Å | 1.44Å | |
| C8 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C16 | sing | 1.51Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å | |
| C16 | O17 | doub | 1.21Å | 1.24Å | |
| C16 | O18 | sing | 1.34Å | 1.25Å | |
| O18 | HO8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 91.9° | 98.6° |
| S1 | C2 | C3 | 116.0° | 101.9° |
| S1 | C2 | C6 | 121.0° | 129.1° |
| S1 | C5 | C4 | 112.1° | 103.2° |
| S1 | C5 | I1 | 122.8° | 128.4° |
| C3 | C2 | C6 | 122.9° | 129.0° |
| C2 | C3 | C4 | 108.2° | 117.1° |
| C2 | C3 | H3 | 124.9° | 121.5° |
| C2 | C6 | O7 | 118.7° | 120.0° |
| C2 | C6 | C8 | 122.3° | 120.0° |
| C4 | C3 | H3 | 127.0° | 121.5° |
| C3 | C4 | C5 | 111.9° | 119.3° |
| C3 | C4 | H4 | 124.3° | 120.4° |
| C5 | C4 | H4 | 123.8° | 120.3° |
| C4 | C5 | I1 | 125.1° | 128.4° |
| O7 | C6 | C8 | 119.0° | 120.0° |
| C6 | C8 | C9 | 118.9° | 120.2° |
| C6 | C8 | C13 | 121.9° | 120.2° |
| C9 | C8 | C13 | 119.1° | 119.7° |
| C8 | C9 | C10 | 121.0° | 119.9° |
| C8 | C9 | H9 | 120.4° | 120.1° |
| C8 | C13 | C12 | 119.9° | 119.9° |
| C8 | C13 | H13 | 119.9° | 120.0° |
| C10 | C9 | H9 | 118.6° | 120.0° |
| C9 | C10 | C11 | 120.4° | 120.2° |
| C9 | C10 | H10 | 119.2° | 120.0° |
| C11 | C10 | H10 | 120.4° | 119.9° |
| C10 | C11 | C12 | 119.3° | 120.2° |
| C10 | C11 | C14 | 119.8° | 119.8° |
| C12 | C11 | C14 | 120.9° | 119.9° |
| C11 | C12 | C13 | 120.2° | 120.2° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C11 | C14 | C15 | 113.1° | 109.4° |
| C11 | C14 | C16 | 108.9° | 109.5° |
| C11 | C14 | H14 | 107.7° | 109.5° |
| C13 | C12 | H12 | 119.8° | 119.9° |
| C12 | C13 | H13 | 120.2° | 120.2° |
| C15 | C14 | C16 | 110.6° | 109.5° |
| C15 | C14 | H14 | 106.0° | 109.5° |
| C14 | C15 | H151 | 113.2° | 109.4° |
| C14 | C15 | H152 | 110.9° | 109.5° |
| C14 | C15 | H153 | 110.9° | 109.4° |
| C16 | C14 | H14 | 110.5° | 109.5° |
| C14 | C16 | O17 | 116.4° | 120.0° |
| C14 | C16 | O18 | 119.2° | 120.0° |
| H151 | C15 | H152 | 110.8° | 109.4° |
| H151 | C15 | H153 | 110.8° | 109.5° |
| H152 | C15 | H153 | 99.4° | 109.5° |
| O17 | C16 | O18 | 124.4° | 120.0° |
| C16 | O18 | HO8 | 119.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | C6 | 178.7° | 179.8° |
| S1 | C2 | C3 | C4 | 0.3° | 0.4° |
| S1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | S1 | C5 | C4 | 0.5° | 0.1° |
| C2 | S1 | C5 | I1 | 177.0° | 179.9° |
| S1 | C2 | C6 | O7 | 1.9° | 172.4° |
| S1 | C2 | C6 | C8 | 178.8° | 7.6° |
| C5 | S1 | C2 | C3 | 0.5° | 0.2° |
| C5 | S1 | C2 | C6 | 178.2° | 180.0° |
| S1 | C5 | C4 | C3 | 0.5° | 0.3° |
| S1 | C5 | C4 | I1 | 177.5° | 180.0° |
| S1 | C5 | C4 | H4 | 179.5° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C2 | C3 | C4 | H4 | 179.8° | 179.8° |
| C3 | C2 | C6 | O7 | 176.7° | 7.4° |
| C3 | C2 | C6 | C8 | 2.6° | 172.6° |
| C6 | C2 | C3 | C4 | 178.4° | 179.8° |
| C6 | C2 | C3 | H3 | 1.7° | 0.3° |
| C2 | C6 | O7 | C8 | 179.3° | 180.0° |
| C2 | C6 | C8 | C9 | 129.9° | 171.9° |
| C2 | C6 | C8 | C13 | 53.8° | 8.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | I1 | 177.0° | 179.6° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.1° | 0.3° |
| H4 | C4 | C5 | I1 | 3.0° | 0.0° |
| O7 | C6 | C8 | C9 | 49.4° | 8.1° |
| O7 | C6 | C8 | C13 | 126.9° | 171.9° |
| C6 | C8 | C9 | C13 | 176.5° | 179.9° |
| C6 | C8 | C9 | C10 | 175.3° | 180.0° |
| C6 | C8 | C9 | H9 | 4.7° | 0.1° |
| C6 | C8 | C13 | C12 | 175.3° | 179.7° |
| C6 | C8 | C13 | H13 | 4.7° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H10 | 179.6° | 179.9° |
| C9 | C8 | C13 | C12 | 1.1° | 0.2° |
| C9 | C8 | C13 | H13 | 179.0° | 179.9° |
| C13 | C8 | C9 | C10 | 1.2° | 0.1° |
| C13 | C8 | C9 | H9 | 178.9° | 180.0° |
| C8 | C13 | C12 | C11 | 0.2° | 0.5° |
| C8 | C13 | C12 | H13 | 179.9° | 179.7° |
| C8 | C13 | C12 | H12 | 179.7° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.5° | 0.3° |
| C9 | C10 | C11 | C14 | 178.5° | 180.0° |
| H9 | C9 | C10 | C11 | 179.7° | 179.9° |
| H9 | C9 | C10 | H10 | 0.4° | 0.0° |
| C10 | C11 | C12 | C14 | 179.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.6° | 0.6° |
| C10 | C11 | C12 | H12 | 179.4° | 179.9° |
| C10 | C11 | C14 | C15 | 29.8° | 119.9° |
| C10 | C11 | C14 | C16 | 93.6° | 120.1° |
| C10 | C11 | C14 | H14 | 146.5° | 0.0° |
| H10 | C10 | C11 | C12 | 179.5° | 179.8° |
| H10 | C10 | C11 | C14 | 1.5° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.5° |
| C11 | C12 | C13 | H13 | 179.8° | 179.8° |
| C12 | C11 | C14 | C15 | 149.2° | 59.8° |
| C12 | C11 | C14 | C16 | 87.4° | 60.2° |
| C12 | C11 | C14 | H14 | 32.5° | 179.7° |
| C14 | C11 | C12 | C13 | 178.4° | 179.7° |
| C14 | C11 | C12 | H12 | 1.6° | 0.2° |
| C11 | C14 | C15 | C16 | 122.5° | 120.0° |
| C11 | C14 | C15 | H14 | 117.8° | 120.0° |
| C11 | C14 | C16 | H14 | 118.1° | 120.1° |
| C11 | C14 | C15 | H151 | 180.0° | 60.0° |
| C11 | C14 | C15 | H152 | 54.7° | 60.0° |
| C11 | C14 | C15 | H153 | 54.7° | 179.9° |
| C11 | C14 | C16 | O17 | 116.1° | 0.1° |
| C11 | C14 | C16 | O18 | 64.2° | 180.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.3° |
| C15 | C14 | C16 | H14 | 117.0° | 120.0° |
| C14 | C15 | H151 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H153 | 125.3° | 119.9° |
| C14 | C15 | H152 | H153 | 116.7° | 120.0° |
| C15 | C14 | C16 | O17 | 119.0° | 120.1° |
| C15 | C14 | C16 | O18 | 60.7° | 60.1° |
| C16 | C14 | C15 | H151 | 57.5° | 60.0° |
| C16 | C14 | C15 | H152 | 67.8° | 180.0° |
| C16 | C14 | C15 | H153 | 177.2° | 60.0° |
| C14 | C16 | O17 | O18 | 179.7° | 179.9° |
| C14 | C16 | O18 | HO8 | 180.0° | 179.9° |
| H14 | C14 | C15 | H151 | 62.2° | 180.0° |
| H14 | C14 | C15 | H152 | 172.5° | 60.0° |
| H14 | C14 | C15 | H153 | 63.1° | 60.1° |
| H14 | C14 | C16 | O17 | 2.0° | 119.9° |
| H14 | C14 | C16 | O18 | 177.7° | 59.9° |
| H151 | C15 | H152 | H153 | 116.7° | 120.0° |
| O17 | C16 | O18 | HO8 | 0.4° | 0.1° |
