SYJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.34Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.33Å | Aromatic |
| C6 | N | sing | 1.46Å | 1.46Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| N | S | sing | 1.66Å | 1.60Å | |
| C7 | O2 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.29Å | Aromatic |
| O | S | doub | 1.42Å | 1.42Å | |
| S | O1 | doub | 1.42Å | 1.42Å | |
| S | C3 | sing | 1.76Å | 1.78Å | |
| O2 | C10 | sing | 1.34Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| F | C4 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 107.6° | 106.8° |
| C8 | C7 | C6 | 132.8° | 125.8° |
| C8 | C7 | O2 | 109.0° | 108.5° |
| C7 | C8 | H4 | 126.2° | 126.6° |
| C8 | C9 | C10 | 107.7° | 106.8° |
| C9 | C8 | H4 | 126.2° | 126.6° |
| C8 | C9 | H5 | 126.2° | 126.5° |
| N | C6 | C7 | 124.5° | 109.5° |
| C6 | N | S | 122.6° | 120.0° |
| N | C6 | H2 | 105.6° | 109.4° |
| N | C6 | H3 | 105.6° | 109.4° |
| C6 | N | H10 | 106.1° | 120.0° |
| C6 | C7 | O2 | 117.6° | 125.8° |
| C7 | C6 | H2 | 105.6° | 109.5° |
| C7 | C6 | H3 | 105.6° | 109.5° |
| N | S | O | 107.6° | 106.4° |
| N | S | O1 | 106.9° | 106.4° |
| N | S | C3 | 106.9° | 107.2° |
| S | N | H10 | 106.1° | 119.9° |
| C7 | O2 | C10 | 105.1° | 109.4° |
| C9 | C10 | O2 | 110.5° | 108.5° |
| C10 | C9 | H5 | 126.2° | 126.6° |
| C9 | C10 | H6 | 124.7° | 125.7° |
| O | S | O1 | 119.2° | 123.2° |
| O | S | C3 | 109.5° | 106.4° |
| O1 | S | C3 | 106.1° | 106.4° |
| S | C3 | C2 | 117.2° | 120.0° |
| S | C3 | C4 | 124.7° | 120.0° |
| O2 | C10 | H6 | 124.7° | 125.8° |
| C2 | C3 | C4 | 118.1° | 120.0° |
| C3 | C2 | C1 | 120.3° | 120.0° |
| C3 | C2 | H7 | 119.8° | 120.0° |
| C3 | C4 | F | 119.0° | 120.1° |
| C3 | C4 | C5 | 122.4° | 119.9° |
| C2 | C1 | C | 120.2° | 120.0° |
| C1 | C2 | H7 | 119.8° | 119.9° |
| C2 | C1 | H8 | 119.9° | 120.0° |
| F | C4 | C5 | 118.6° | 120.0° |
| C4 | C5 | C | 118.6° | 120.0° |
| C4 | C5 | H1 | 120.7° | 120.0° |
| C1 | C | C5 | 120.3° | 120.0° |
| C | C1 | H8 | 119.9° | 119.9° |
| C1 | C | H9 | 119.9° | 120.1° |
| C | C5 | H1 | 120.7° | 120.0° |
| C5 | C | H9 | 119.8° | 119.9° |
| H2 | C6 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | N | 145.9° | 90.3° |
| C8 | C7 | C6 | O2 | 169.3° | 179.6° |
| C7 | C8 | C9 | C10 | 1.3° | 0.0° |
| C8 | C7 | O2 | C10 | 2.5° | 0.5° |
| C8 | C7 | C6 | H2 | 92.0° | 149.7° |
| C8 | C7 | C6 | H3 | 23.9° | 29.7° |
| C7 | C8 | C9 | H5 | 178.7° | 180.0° |
| C9 | C8 | C7 | C6 | 167.5° | 180.0° |
| C9 | C8 | C7 | O2 | 2.4° | 0.3° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | O2 | 0.2° | 0.3° |
| C8 | C9 | C10 | H6 | 179.8° | 180.0° |
| N | C6 | C7 | H2 | 122.0° | 120.0° |
| N | C6 | C7 | H3 | 122.0° | 119.9° |
| C6 | N | S | H10 | 121.8° | 180.0° |
| N | C6 | C7 | O2 | 44.8° | 90.1° |
| C6 | N | S | O | 69.3° | 178.5° |
| C6 | N | S | O1 | 161.6° | 48.5° |
| C6 | N | S | C3 | 48.2° | 65.0° |
| N | C6 | H2 | H3 | 113.3° | 119.9° |
| C7 | C6 | N | S | 30.3° | 165.0° |
| C6 | C7 | O2 | C10 | 169.2° | 179.8° |
| C7 | C6 | H2 | H3 | 113.2° | 120.1° |
| C6 | C7 | C8 | H4 | 12.5° | 0.1° |
| C7 | C6 | N | H10 | 91.5° | 15.0° |
| N | S | O | O1 | 121.8° | 123.0° |
| N | S | O | C3 | 115.9° | 114.1° |
| N | S | O1 | C3 | 113.9° | 114.1° |
| N | S | C3 | C2 | 2.4° | 115.0° |
| N | S | C3 | C4 | 178.5° | 65.1° |
| S | N | C6 | H2 | 91.7° | 45.0° |
| S | N | C6 | H3 | 152.3° | 75.0° |
| C7 | O2 | C10 | C9 | 1.7° | 0.5° |
| O2 | C7 | C6 | H2 | 77.3° | 29.9° |
| O2 | C7 | C6 | H3 | 166.8° | 150.0° |
| O2 | C7 | C8 | H4 | 177.6° | 179.8° |
| C7 | O2 | C10 | H6 | 178.3° | 179.8° |
| C9 | C10 | O2 | H6 | 180.0° | 179.7° |
| C10 | C9 | C8 | H4 | 178.6° | 180.0° |
| O | S | O1 | C3 | 124.0° | 122.9° |
| O | S | C3 | C2 | 118.6° | 1.5° |
| O | S | C3 | C4 | 62.2° | 178.6° |
| O | S | N | H10 | 52.5° | 1.5° |
| O1 | S | C3 | C2 | 111.5° | 131.4° |
| O1 | S | C3 | C4 | 67.7° | 48.5° |
| O1 | S | N | H10 | 76.7° | 131.4° |
| S | C3 | C2 | C4 | 179.2° | 179.9° |
| S | C3 | C2 | C1 | 179.1° | 179.9° |
| S | C3 | C4 | F | 3.3° | 0.4° |
| S | C3 | C4 | C5 | 178.7° | 180.0° |
| S | C3 | C2 | H7 | 0.9° | 0.1° |
| C3 | S | N | H10 | 170.0° | 115.0° |
| O2 | C10 | C9 | H5 | 179.8° | 179.8° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | F | 177.5° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | C1 | C | 1.8° | 0.0° |
| C3 | C2 | C1 | H8 | 178.2° | 179.9° |
| C4 | C3 | C2 | C1 | 1.6° | 0.0° |
| C3 | C4 | F | C5 | 178.1° | 179.7° |
| C3 | C4 | C5 | C | 2.3° | 0.0° |
| C3 | C4 | C5 | H1 | 177.6° | 180.0° |
| C4 | C3 | C2 | H7 | 178.4° | 180.0° |
| C2 | C1 | C | H8 | 180.0° | 179.9° |
| C2 | C1 | C | C5 | 0.1° | 0.0° |
| C2 | C1 | C | H9 | 179.9° | 180.0° |
| F | C4 | C5 | C | 175.7° | 179.7° |
| F | C4 | C5 | H1 | 4.4° | 0.3° |
| C4 | C5 | C | C1 | 2.1° | 0.0° |
| C4 | C5 | C | H1 | 180.0° | 180.0° |
| C4 | C5 | C | H9 | 177.9° | 180.0° |
| C1 | C | C5 | H9 | 180.0° | 180.0° |
| C1 | C | C5 | H1 | 177.9° | 180.0° |
| C | C1 | C2 | H7 | 178.2° | 180.0° |
| C5 | C | C1 | H8 | 179.9° | 179.9° |
| H1 | C5 | C | H9 | 2.1° | 0.0° |
| H2 | C6 | N | H10 | 146.5° | 135.0° |
| H3 | C6 | N | H10 | 30.5° | 105.0° |
| H4 | C8 | C9 | H5 | 1.4° | 0.0° |
| H5 | C9 | C10 | H6 | 0.2° | 0.0° |
| H7 | C2 | C1 | H8 | 1.9° | 0.1° |
| H8 | C1 | C | H9 | 0.1° | 0.1° |
