83R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C4 | sing | 1.76Å | 1.75Å | Aromatic |
| S1 | C1 | sing | 1.76Å | 1.75Å | Aromatic |
| C9 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.45Å | Aromatic |
| C3 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | 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 | |
| C12 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | S1 | C1 | 90.9° | 93.0° |
| S1 | C4 | C9 | 126.2° | 129.6° |
| S1 | C4 | C3 | 112.4° | 110.7° |
| S1 | C1 | C8 | 126.4° | 129.6° |
| S1 | C1 | C2 | 112.8° | 110.7° |
| C4 | C9 | C10 | 118.1° | 120.4° |
| C9 | C4 | C3 | 121.3° | 119.6° |
| C4 | C9 | H5 | 121.0° | 119.8° |
| C9 | C10 | C11 | 121.0° | 120.1° |
| C10 | C9 | H5 | 121.0° | 119.8° |
| C9 | C10 | H6 | 119.5° | 119.9° |
| C4 | C3 | C2 | 112.1° | 112.8° |
| C4 | C3 | C12 | 119.6° | 119.2° |
| C10 | C11 | C12 | 121.1° | 120.2° |
| C11 | C10 | H6 | 119.5° | 119.9° |
| C10 | C11 | H7 | 119.4° | 119.9° |
| C8 | C1 | C2 | 120.8° | 119.6° |
| C1 | C8 | C7 | 118.6° | 120.4° |
| C1 | C8 | H4 | 120.7° | 119.8° |
| C1 | C2 | C3 | 111.7° | 112.8° |
| C1 | C2 | C5 | 119.6° | 119.2° |
| C8 | C7 | C6 | 121.0° | 120.1° |
| C8 | C7 | H3 | 119.5° | 119.9° |
| C7 | C8 | H4 | 120.7° | 119.8° |
| C2 | C3 | C12 | 128.3° | 128.0° |
| C3 | C2 | C5 | 128.7° | 128.0° |
| C3 | C12 | C11 | 118.9° | 120.4° |
| C3 | C12 | H8 | 120.6° | 119.8° |
| C12 | C11 | H7 | 119.4° | 119.9° |
| C11 | C12 | H8 | 120.6° | 119.8° |
| C2 | C5 | C6 | 119.3° | 120.4° |
| C2 | C5 | H1 | 120.3° | 119.8° |
| C7 | C6 | C5 | 120.6° | 120.2° |
| C7 | C6 | H2 | 119.7° | 119.9° |
| C6 | C7 | H3 | 119.5° | 119.9° |
| C5 | C6 | H2 | 119.7° | 119.9° |
| C6 | C5 | H1 | 120.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C4 | C9 | C3 | 179.6° | 179.9° |
| S1 | C4 | C9 | C10 | 179.8° | 180.0° |
| C4 | S1 | C1 | C8 | 180.0° | 179.6° |
| C4 | S1 | C1 | C2 | 0.0° | 0.1° |
| S1 | C4 | C3 | C2 | 0.2° | 0.1° |
| S1 | C4 | C3 | C12 | 179.9° | 180.0° |
| S1 | C4 | C9 | H5 | 0.2° | 0.1° |
| C1 | S1 | C4 | C9 | 179.8° | 180.0° |
| C1 | S1 | C4 | C3 | 0.1° | 0.1° |
| S1 | C1 | C8 | C2 | 180.0° | 179.7° |
| S1 | C1 | C8 | C7 | 180.0° | 180.0° |
| S1 | C1 | C2 | C3 | 0.2° | 0.1° |
| S1 | C1 | C2 | C5 | 179.7° | 180.0° |
| S1 | C1 | C8 | H4 | 0.0° | 0.0° |
| C4 | C9 | C10 | H5 | 180.0° | 179.9° |
| C4 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C4 | C3 | C2 | 179.9° | 180.0° |
| C9 | C4 | C3 | C12 | 0.2° | 0.1° |
| C4 | C9 | C10 | H6 | 180.0° | 180.0° |
| C10 | C9 | C4 | C3 | 0.2° | 0.0° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C9 | C10 | C11 | H7 | 179.9° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | C12 | 179.9° | 179.9° |
| C4 | C3 | C12 | C11 | 0.1° | 0.1° |
| C4 | C3 | C2 | C5 | 179.8° | 179.9° |
| C3 | C4 | C9 | H5 | 179.8° | 180.0° |
| C4 | C3 | C12 | H8 | 179.8° | 180.0° |
| C10 | C11 | C12 | C3 | 0.0° | 0.1° |
| C10 | C11 | C12 | H7 | 180.0° | 179.8° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C1 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | C1 | C2 | C3 | 179.9° | 179.7° |
| C8 | C1 | C2 | C5 | 0.3° | 0.2° |
| C1 | C8 | C7 | C6 | 0.2° | 0.0° |
| C1 | C8 | C7 | H3 | 179.8° | 180.0° |
| C2 | C1 | C8 | C7 | 0.0° | 0.3° |
| C1 | C2 | C3 | C5 | 179.6° | 179.9° |
| C1 | C2 | C3 | C12 | 179.9° | 179.9° |
| C1 | C2 | C5 | C6 | 0.2° | 0.0° |
| C1 | C2 | C5 | H1 | 179.8° | 180.0° |
| C2 | C1 | C8 | H4 | 180.0° | 179.7° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.2° |
| C8 | C7 | C6 | H2 | 179.7° | 180.0° |
| C2 | C3 | C12 | C11 | 180.0° | 180.0° |
| C3 | C2 | C5 | C6 | 179.7° | 180.0° |
| C3 | C2 | C5 | H1 | 0.2° | 0.1° |
| C2 | C3 | C12 | H8 | 0.0° | 0.1° |
| C3 | C12 | C11 | H8 | 180.0° | 179.8° |
| C12 | C3 | C2 | C5 | 0.3° | 0.0° |
| C3 | C12 | C11 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 179.9° | 179.9° |
| C2 | C5 | C6 | C7 | 0.0° | 0.3° |
| C2 | C5 | C6 | H1 | 180.0° | 179.9° |
| C2 | C5 | C6 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 180.0° | 179.8° |
| C7 | C6 | C5 | H1 | 180.0° | 179.8° |
| C6 | C7 | C8 | H4 | 179.8° | 180.0° |
| C5 | C6 | C7 | H3 | 179.7° | 179.7° |
| H2 | C6 | C5 | H1 | 0.0° | 0.0° |
| H2 | C6 | C7 | H3 | 0.3° | 0.1° |
| H3 | C7 | C8 | H4 | 0.2° | 0.0° |
| H5 | C9 | C10 | H6 | 0.0° | 0.0° |
| H6 | C10 | C11 | H7 | 0.1° | 0.1° |
| H7 | C11 | C12 | H8 | 0.0° | 0.2° |
