R7T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C12 | sing | 1.76Å | 1.73Å | Aromatic |
| S | C9 | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C1 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | doub | 1.33Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.33Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | O2 | doub | 1.21Å | 1.25Å | |
| C7 | O1 | sing | 1.35Å | 1.25Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | S | C9 | 90.8° | 91.0° |
| S | C12 | C11 | 112.2° | 109.6° |
| S | C12 | H8 | 123.9° | 125.2° |
| S | C9 | C8 | 115.9° | 125.2° |
| S | C9 | C10 | 112.1° | 109.6° |
| C9 | C8 | C1 | 102.2° | 109.4° |
| C8 | C9 | C10 | 132.0° | 125.2° |
| C9 | C8 | H6 | 111.3° | 109.5° |
| C9 | C8 | H7 | 111.3° | 109.4° |
| C8 | C1 | C6 | 121.0° | 119.8° |
| C8 | C1 | C2 | 119.6° | 119.8° |
| C1 | C8 | H6 | 111.2° | 109.5° |
| C1 | C8 | H7 | 111.3° | 109.5° |
| C12 | C11 | C10 | 112.2° | 114.9° |
| C11 | C12 | H8 | 123.9° | 125.2° |
| C12 | C11 | H9 | 123.9° | 122.5° |
| C9 | C10 | C11 | 112.7° | 115.0° |
| C9 | C10 | H10 | 123.7° | 122.6° |
| C6 | C1 | C2 | 119.4° | 120.3° |
| C1 | C6 | C5 | 120.4° | 120.2° |
| C1 | C6 | H3 | 119.8° | 119.9° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C1 | C2 | H5 | 119.9° | 119.9° |
| C6 | C5 | C4 | 120.2° | 119.8° |
| C6 | C5 | H2 | 119.9° | 120.1° |
| C5 | C6 | H3 | 119.8° | 119.9° |
| C10 | C11 | H9 | 123.9° | 122.6° |
| C11 | C10 | H10 | 123.6° | 122.5° |
| C2 | C3 | C4 | 121.0° | 119.8° |
| C2 | C3 | H4 | 119.5° | 120.1° |
| C3 | C2 | H5 | 119.9° | 119.9° |
| C5 | C4 | C3 | 118.8° | 119.7° |
| C5 | C4 | C7 | 120.3° | 120.2° |
| C4 | C5 | H2 | 119.9° | 120.1° |
| C3 | C4 | C7 | 121.0° | 120.1° |
| C4 | C3 | H4 | 119.5° | 120.0° |
| C4 | C7 | O2 | 119.6° | 119.9° |
| C4 | C7 | O1 | 119.2° | 120.0° |
| O2 | C7 | O1 | 121.2° | 120.0° |
| C7 | O1 | H1 | 109.5° | 117.0° |
| H6 | C8 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | S | C9 | C8 | 178.1° | 180.0° |
| S | C12 | C11 | H8 | 180.0° | 180.0° |
| C12 | S | C9 | C10 | 0.9° | 0.2° |
| S | C12 | C11 | C10 | 0.1° | 0.2° |
| S | C12 | C11 | H9 | 179.9° | 180.0° |
| S | C9 | C8 | C10 | 176.4° | 179.7° |
| S | C9 | C8 | C1 | 117.7° | 89.7° |
| C9 | S | C12 | C11 | 0.6° | 0.0° |
| S | C9 | C10 | C11 | 1.1° | 0.4° |
| S | C9 | C8 | H6 | 1.1° | 150.3° |
| S | C9 | C8 | H7 | 123.4° | 30.3° |
| C9 | S | C12 | H8 | 179.4° | 180.0° |
| S | C9 | C10 | H10 | 178.9° | 179.7° |
| C9 | C8 | C1 | H6 | 118.8° | 120.0° |
| C9 | C8 | C1 | H7 | 118.8° | 119.9° |
| C9 | C8 | C1 | C6 | 65.7° | 90.0° |
| C9 | C8 | C1 | C2 | 112.3° | 89.8° |
| C8 | C9 | C10 | C11 | 177.6° | 179.9° |
| C9 | C8 | H6 | H7 | 123.4° | 119.9° |
| C8 | C9 | C10 | H10 | 2.4° | 0.0° |
| C1 | C8 | C9 | C10 | 58.7° | 90.0° |
| C8 | C1 | C6 | C2 | 178.0° | 179.8° |
| C8 | C1 | C6 | C5 | 179.4° | 179.9° |
| C8 | C1 | C2 | C3 | 179.3° | 180.0° |
| C8 | C1 | C6 | H3 | 0.6° | 0.1° |
| C8 | C1 | C2 | H5 | 0.7° | 0.1° |
| C1 | C8 | H6 | H7 | 123.4° | 120.1° |
| C12 | C11 | C10 | C9 | 0.7° | 0.4° |
| C12 | C11 | C10 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | H10 | 179.3° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | H6 | 177.5° | 30.0° |
| C10 | C9 | C8 | H7 | 60.1° | 150.0° |
| C9 | C10 | C11 | H9 | 179.4° | 179.8° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.2° |
| C1 | C6 | C5 | C4 | 0.8° | 0.0° |
| C1 | C6 | C5 | H2 | 179.2° | 180.0° |
| C6 | C1 | C2 | H5 | 178.8° | 179.7° |
| C6 | C1 | C8 | H6 | 53.2° | 150.0° |
| C6 | C1 | C8 | H7 | 175.5° | 29.9° |
| C2 | C1 | C6 | C5 | 1.4° | 0.2° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | H3 | 178.6° | 179.7° |
| C1 | C2 | C3 | H4 | 179.5° | 180.0° |
| C2 | C1 | C8 | H6 | 128.8° | 30.2° |
| C2 | C1 | C8 | H7 | 6.5° | 150.2° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.2° |
| C6 | C5 | C4 | C7 | 179.5° | 180.0° |
| C10 | C11 | C12 | H8 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 179.6° | 180.0° |
| C5 | C4 | C3 | C7 | 179.5° | 179.8° |
| C5 | C4 | C7 | O2 | 13.0° | 0.0° |
| C5 | C4 | C7 | O1 | 167.9° | 179.9° |
| C4 | C5 | C6 | H3 | 179.2° | 179.9° |
| C5 | C4 | C3 | H4 | 179.8° | 179.8° |
| C3 | C4 | C7 | O2 | 166.5° | 179.7° |
| C3 | C4 | C7 | O1 | 12.6° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C4 | C3 | C2 | H5 | 179.5° | 180.0° |
| C4 | C7 | O2 | O1 | 179.1° | 179.9° |
| C4 | C7 | O1 | H1 | 179.1° | 179.9° |
| C7 | C4 | C5 | H2 | 0.5° | 0.0° |
| C7 | C4 | C3 | H4 | 0.4° | 0.0° |
| O2 | C7 | O1 | H1 | 0.0° | 0.1° |
| H2 | C5 | C6 | H3 | 0.8° | 0.0° |
| H4 | C3 | C2 | H5 | 0.5° | 0.0° |
| H8 | C12 | C11 | H9 | 0.1° | 0.1° |
| H9 | C11 | C10 | H10 | 0.6° | 0.1° |
