83U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | S1 | sing | 1.77Å | 1.43Å | |
| C4 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.49Å | 1.44Å | |
| C1 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.48Å | |
| C10 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| S1 | C3 | sing | 1.77Å | 1.43Å | |
| C2 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | 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) |
| S1 | C4 | C2 | 114.2° | 106.4° |
| S1 | C4 | C8 | 123.5° | 132.0° |
| C4 | S1 | O1 | 110.1° | 103.0° |
| C4 | S1 | C3 | 100.1° | 97.4° |
| C2 | C4 | C8 | 122.3° | 121.6° |
| C4 | C2 | C1 | 105.6° | 114.9° |
| C4 | C2 | C6 | 119.1° | 117.7° |
| C4 | C8 | C12 | 118.3° | 120.0° |
| C4 | C8 | H4 | 120.9° | 120.0° |
| C3 | C7 | C11 | 118.3° | 120.0° |
| C7 | C3 | C1 | 122.2° | 121.6° |
| C7 | C3 | S1 | 123.6° | 132.0° |
| C3 | C7 | H3 | 120.9° | 120.0° |
| C7 | C11 | C9 | 120.5° | 119.5° |
| C11 | C7 | H3 | 120.8° | 120.0° |
| C7 | C11 | H7 | 119.7° | 120.2° |
| C2 | C1 | C3 | 105.8° | 114.9° |
| C2 | C1 | C5 | 134.9° | 127.4° |
| C1 | C2 | C6 | 135.3° | 127.3° |
| C3 | C1 | C5 | 119.3° | 117.7° |
| C1 | C3 | S1 | 114.3° | 106.4° |
| C1 | C5 | C9 | 119.0° | 120.6° |
| C1 | C5 | H1 | 120.5° | 119.7° |
| O1 | S1 | C3 | 109.8° | 103.0° |
| C6 | C10 | C12 | 120.7° | 120.7° |
| C10 | C6 | C2 | 119.1° | 120.5° |
| C6 | C10 | H6 | 119.6° | 119.6° |
| C10 | C6 | H2 | 120.5° | 119.7° |
| C10 | C12 | C8 | 120.5° | 119.4° |
| C12 | C10 | H6 | 119.7° | 119.7° |
| C10 | C12 | H8 | 119.7° | 120.3° |
| C2 | C6 | H2 | 120.5° | 119.8° |
| C5 | C9 | C11 | 120.8° | 120.6° |
| C9 | C5 | H1 | 120.5° | 119.7° |
| C5 | C9 | H5 | 119.6° | 119.7° |
| C12 | C8 | H4 | 120.9° | 120.0° |
| C8 | C12 | H8 | 119.7° | 120.3° |
| C11 | C9 | H5 | 119.6° | 119.7° |
| C9 | C11 | H7 | 119.8° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C4 | C2 | C8 | 179.2° | 179.8° |
| C4 | S1 | C3 | C7 | 178.7° | 180.0° |
| S1 | C4 | C2 | C1 | 1.2° | 0.1° |
| C4 | S1 | C3 | C1 | 1.7° | 0.0° |
| C4 | S1 | O1 | C3 | 109.3° | 100.8° |
| S1 | C4 | C2 | C6 | 179.9° | 180.0° |
| S1 | C4 | C8 | C12 | 179.4° | 180.0° |
| S1 | C4 | C8 | H4 | 0.6° | 0.0° |
| C4 | C2 | C1 | C6 | 178.6° | 179.9° |
| C4 | C2 | C1 | C3 | 0.1° | 0.0° |
| C4 | C2 | C1 | C5 | 178.5° | 180.0° |
| C2 | C4 | S1 | O1 | 117.3° | 105.3° |
| C4 | C2 | C6 | C10 | 0.7° | 0.0° |
| C2 | C4 | S1 | C3 | 1.8° | 0.1° |
| C2 | C4 | C8 | C12 | 0.3° | 0.2° |
| C4 | C2 | C6 | H2 | 179.2° | 179.9° |
| C2 | C4 | C8 | H4 | 179.7° | 179.7° |
| C8 | C4 | C2 | C1 | 179.6° | 179.8° |
| C8 | C4 | S1 | O1 | 63.5° | 74.5° |
| C4 | C8 | C12 | C10 | 0.1° | 0.1° |
| C8 | C4 | S1 | C3 | 179.0° | 179.7° |
| C8 | C4 | C2 | C6 | 0.7° | 0.2° |
| C4 | C8 | C12 | H4 | 180.0° | 179.9° |
| C4 | C8 | C12 | H8 | 179.8° | 179.7° |
| C3 | C7 | C11 | H3 | 180.0° | 179.9° |
| C7 | C3 | C1 | C2 | 179.3° | 180.0° |
| C7 | C3 | C1 | S1 | 179.6° | 180.0° |
| C7 | C3 | C1 | C5 | 0.5° | 0.0° |
| C7 | C3 | S1 | O1 | 62.9° | 74.8° |
| C3 | C7 | C11 | C9 | 0.4° | 0.0° |
| C3 | C7 | C11 | H7 | 179.6° | 180.0° |
| C11 | C7 | C3 | C1 | 0.0° | 0.0° |
| C11 | C7 | C3 | S1 | 179.6° | 180.0° |
| C7 | C11 | C9 | C5 | 0.3° | 0.0° |
| C7 | C11 | C9 | H7 | 180.0° | 179.9° |
| C7 | C11 | C9 | H5 | 179.7° | 179.9° |
| C2 | C1 | C3 | C5 | 178.8° | 180.0° |
| C1 | C2 | C6 | C10 | 179.2° | 179.9° |
| C2 | C1 | C3 | S1 | 1.1° | 0.0° |
| C2 | C1 | C5 | C9 | 179.0° | 180.0° |
| C2 | C1 | C5 | H1 | 1.1° | 0.0° |
| C1 | C2 | C6 | H2 | 0.8° | 0.0° |
| C1 | C3 | S1 | O1 | 117.5° | 105.2° |
| C3 | C1 | C2 | C6 | 178.7° | 180.0° |
| C3 | C1 | C5 | C9 | 0.5° | 0.0° |
| C1 | C3 | C7 | H3 | 180.0° | 180.0° |
| C3 | C1 | C5 | H1 | 179.5° | 180.0° |
| C5 | C1 | C3 | S1 | 179.9° | 180.0° |
| C5 | C1 | C2 | C6 | 0.1° | 0.1° |
| C1 | C5 | C9 | H1 | 180.0° | 180.0° |
| C1 | C5 | C9 | C11 | 0.2° | 0.0° |
| C1 | C5 | C9 | H5 | 179.8° | 179.9° |
| C6 | C10 | C12 | H6 | 180.0° | 179.9° |
| C10 | C6 | C2 | H2 | 180.0° | 179.9° |
| C6 | C10 | C12 | C8 | 0.1° | 0.1° |
| C6 | C10 | C12 | H8 | 179.9° | 179.9° |
| C12 | C10 | C6 | C2 | 0.4° | 0.1° |
| C10 | C12 | C8 | H8 | 180.0° | 179.8° |
| C12 | C10 | C6 | H2 | 179.6° | 179.8° |
| C10 | C12 | C8 | H4 | 179.9° | 179.9° |
| S1 | C3 | C7 | H3 | 0.4° | 0.0° |
| C2 | C6 | C10 | H6 | 179.6° | 180.0° |
| C5 | C9 | C11 | H5 | 180.0° | 180.0° |
| C5 | C9 | C11 | H7 | 179.7° | 180.0° |
| C8 | C12 | C10 | H6 | 180.0° | 180.0° |
| C9 | C11 | C7 | H3 | 179.6° | 180.0° |
| C11 | C9 | C5 | H1 | 179.8° | 180.0° |
| H3 | C7 | C11 | H7 | 0.4° | 0.1° |
| H6 | C10 | C6 | H2 | 0.4° | 0.1° |
| H6 | C10 | C12 | H8 | 0.1° | 0.2° |
| H1 | C5 | C9 | H5 | 0.2° | 0.1° |
| H4 | C8 | C12 | H8 | 0.1° | 0.3° |
| H5 | C9 | C11 | H7 | 0.2° | 0.0° |
