SFQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C13 | doub | 1.22Å | 1.25Å | |
| C13 | O4 | sing | 1.35Å | 1.25Å | |
| C13 | C8 | sing | 1.47Å | 1.39Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.39Å | 1.33Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| S1 | O1 | doub | 1.42Å | 1.53Å | |
| S1 | O2 | doub | 1.42Å | 1.53Å | |
| S1 | C4 | sing | 1.76Å | 1.75Å | |
| C4 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | I1 | sing | 2.10Å | 2.09Å | |
| C3 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C13 | O4 | 119.7° | 120.1° |
| O3 | C13 | C8 | 120.6° | 120.0° |
| O4 | C13 | C8 | 119.7° | 120.0° |
| C13 | O4 | H1 | 109.5° | 116.9° |
| C13 | C8 | C9 | 119.0° | 120.2° |
| C13 | C8 | C7 | 121.4° | 120.2° |
| C9 | C8 | C7 | 119.5° | 119.6° |
| C8 | C9 | C10 | 120.3° | 119.9° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C8 | C7 | C12 | 120.3° | 119.7° |
| C8 | C7 | N1 | 116.6° | 120.2° |
| C9 | C10 | C11 | 119.9° | 120.4° |
| C10 | C9 | H9 | 119.8° | 120.1° |
| C9 | C10 | H10 | 120.0° | 119.8° |
| C10 | C11 | C12 | 120.1° | 120.4° |
| C11 | C10 | H10 | 120.1° | 119.8° |
| C10 | C11 | H11 | 120.0° | 119.8° |
| C11 | C12 | C7 | 119.8° | 120.1° |
| C12 | C11 | H11 | 119.9° | 119.8° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| C12 | C7 | N1 | 123.1° | 120.1° |
| C7 | C12 | H12 | 120.1° | 120.0° |
| C7 | N1 | S1 | 118.5° | 120.0° |
| C7 | N1 | H14 | 107.2° | 120.0° |
| N1 | S1 | O1 | 110.7° | 106.4° |
| N1 | S1 | O2 | 109.0° | 106.4° |
| N1 | S1 | C4 | 109.5° | 107.2° |
| S1 | N1 | H14 | 107.2° | 120.0° |
| O1 | S1 | O2 | 108.9° | 123.1° |
| O1 | S1 | C4 | 109.5° | 106.4° |
| O2 | S1 | C4 | 109.1° | 106.4° |
| S1 | C4 | C2 | 119.4° | 120.0° |
| S1 | C4 | C5 | 120.2° | 120.0° |
| C2 | C4 | C5 | 120.4° | 120.0° |
| C4 | C2 | C1 | 119.8° | 120.0° |
| C4 | C2 | H2 | 120.1° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C2 | C1 | C3 | 119.9° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C2 | C1 | H13 | 120.0° | 120.1° |
| C1 | C3 | I1 | 119.3° | 120.0° |
| C1 | C3 | C6 | 120.1° | 120.0° |
| C3 | C1 | H13 | 120.0° | 120.0° |
| I1 | C3 | C6 | 120.6° | 120.0° |
| C3 | C6 | C5 | 120.0° | 120.0° |
| C3 | C6 | H6 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C13 | O4 | C8 | 179.3° | 179.7° |
| O3 | C13 | C8 | C9 | 179.1° | 180.0° |
| O3 | C13 | C8 | C7 | 0.3° | 0.3° |
| O3 | C13 | O4 | H1 | 0.0° | 0.1° |
| O4 | C13 | C8 | C9 | 1.5° | 0.3° |
| O4 | C13 | C8 | C7 | 179.1° | 179.4° |
| C13 | C8 | C9 | C7 | 179.4° | 179.7° |
| C13 | C8 | C9 | C10 | 179.2° | 180.0° |
| C13 | C8 | C7 | C12 | 178.8° | 179.7° |
| C13 | C8 | C7 | N1 | 2.3° | 0.1° |
| C8 | C13 | O4 | H1 | 179.3° | 179.8° |
| C13 | C8 | C9 | H9 | 0.8° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C9 | C8 | C7 | C12 | 0.6° | 0.6° |
| C9 | C8 | C7 | N1 | 178.3° | 179.8° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C7 | C12 | C11 | 0.7° | 0.6° |
| C8 | C7 | C12 | N1 | 178.8° | 179.7° |
| C8 | C7 | N1 | S1 | 179.7° | 144.5° |
| C7 | C8 | C9 | H9 | 179.7° | 179.7° |
| C8 | C7 | C12 | H12 | 179.3° | 179.7° |
| C8 | C7 | N1 | H14 | 59.0° | 35.4° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.5° | 0.2° |
| C11 | C10 | C9 | H9 | 179.9° | 179.9° |
| C10 | C11 | C12 | H12 | 179.5° | 180.0° |
| C11 | C12 | C7 | H12 | 180.0° | 179.7° |
| C11 | C12 | C7 | N1 | 178.1° | 179.8° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C12 | C7 | N1 | S1 | 0.9° | 35.8° |
| C7 | C12 | C11 | H11 | 179.5° | 179.7° |
| C12 | C7 | N1 | H14 | 122.2° | 144.3° |
| C7 | N1 | S1 | H14 | 121.3° | 179.9° |
| C7 | N1 | S1 | O1 | 42.7° | 174.1° |
| C7 | N1 | S1 | O2 | 162.5° | 53.1° |
| C7 | N1 | S1 | C4 | 78.1° | 60.5° |
| N1 | C7 | C12 | H12 | 1.9° | 0.0° |
| N1 | S1 | O1 | O2 | 119.8° | 122.9° |
| N1 | S1 | O1 | C4 | 120.9° | 114.1° |
| N1 | S1 | O2 | C4 | 119.6° | 114.1° |
| N1 | S1 | C4 | C2 | 26.1° | 90.0° |
| N1 | S1 | C4 | C5 | 154.9° | 90.3° |
| O1 | S1 | O2 | C4 | 119.5° | 123.0° |
| O1 | S1 | C4 | C2 | 147.7° | 23.6° |
| O1 | S1 | C4 | C5 | 33.3° | 156.1° |
| O1 | S1 | N1 | H14 | 164.0° | 5.8° |
| O2 | S1 | C4 | C2 | 93.1° | 156.5° |
| O2 | S1 | C4 | C5 | 85.9° | 23.2° |
| O2 | S1 | N1 | H14 | 76.1° | 127.0° |
| S1 | C4 | C2 | C5 | 179.0° | 179.7° |
| S1 | C4 | C2 | C1 | 177.9° | 180.0° |
| S1 | C4 | C5 | C6 | 178.0° | 179.7° |
| C4 | S1 | N1 | H14 | 43.2° | 119.4° |
| S1 | C4 | C2 | H2 | 2.2° | 0.0° |
| S1 | C4 | C5 | H5 | 2.0° | 0.0° |
| C4 | C2 | C1 | H2 | 180.0° | 180.0° |
| C4 | C2 | C1 | C3 | 0.4° | 0.1° |
| C2 | C4 | C5 | C6 | 1.0° | 0.6° |
| C4 | C2 | C1 | H13 | 179.6° | 180.0° |
| C2 | C4 | C5 | H5 | 179.0° | 179.7° |
| C5 | C4 | C2 | C1 | 1.1° | 0.3° |
| C4 | C5 | C6 | C3 | 0.1° | 0.6° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C5 | C4 | C2 | H2 | 178.8° | 179.7° |
| C4 | C5 | C6 | H6 | 179.8° | 179.7° |
| C2 | C1 | C3 | H13 | 180.0° | 179.9° |
| C2 | C1 | C3 | I1 | 178.9° | 180.0° |
| C2 | C1 | C3 | C6 | 0.5° | 0.0° |
| C1 | C3 | I1 | C6 | 179.4° | 180.0° |
| C1 | C3 | C6 | C5 | 0.7° | 0.3° |
| C3 | C1 | C2 | H2 | 179.6° | 179.9° |
| C1 | C3 | C6 | H6 | 179.4° | 179.9° |
| I1 | C3 | C6 | C5 | 178.8° | 179.7° |
| I1 | C3 | C1 | H13 | 1.1° | 0.0° |
| I1 | C3 | C6 | H6 | 1.2° | 0.0° |
| C3 | C6 | C5 | H6 | 180.0° | 179.8° |
| C6 | C3 | C1 | H13 | 179.5° | 180.0° |
| C3 | C6 | C5 | H5 | 179.9° | 179.7° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| H11 | C11 | C12 | H12 | 0.5° | 0.0° |
| H2 | C2 | C1 | H13 | 0.4° | 0.0° |
| H6 | C6 | C5 | H5 | 0.2° | 0.0° |
