S1D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.51Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.48Å | |
| O1 | C | doub | 1.21Å | 1.26Å | |
| C | O | sing | 1.35Å | 1.26Å | |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | F | sing | 1.35Å | 1.36Å | |
| O | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.3° | 120.3° |
| C5 | C6 | C1 | 120.2° | 120.1° |
| C6 | C5 | H2 | 119.9° | 119.8° |
| C5 | C6 | H3 | 119.9° | 120.0° |
| C5 | C4 | C3 | 120.8° | 120.2° |
| C5 | C4 | H1 | 119.6° | 119.9° |
| C4 | C5 | H2 | 119.9° | 119.9° |
| C6 | C1 | C2 | 119.1° | 119.8° |
| C6 | C1 | C | 120.5° | 120.1° |
| C1 | C6 | H3 | 119.9° | 119.9° |
| C4 | C3 | C2 | 118.2° | 119.9° |
| C4 | C3 | C7 | 121.0° | 120.1° |
| C3 | C4 | H1 | 119.6° | 119.9° |
| C2 | C1 | C | 120.4° | 120.1° |
| C1 | C2 | C3 | 121.4° | 119.7° |
| C1 | C2 | H | 119.3° | 120.2° |
| C1 | C | O1 | 117.7° | 120.0° |
| C1 | C | O | 117.8° | 120.0° |
| C2 | C3 | C7 | 120.8° | 120.0° |
| C3 | C2 | H | 119.3° | 120.1° |
| C3 | C7 | C12 | 121.0° | 120.1° |
| C3 | C7 | C8 | 121.1° | 120.2° |
| O1 | C | O | 124.5° | 120.0° |
| C | O | H8 | 109.5° | 117.0° |
| C12 | C7 | C8 | 117.9° | 119.8° |
| C7 | C12 | C11 | 121.2° | 119.9° |
| C7 | C12 | H7 | 119.4° | 120.0° |
| C7 | C8 | C9 | 121.4° | 119.9° |
| C7 | C8 | H4 | 119.3° | 120.0° |
| C12 | C11 | C10 | 118.4° | 120.1° |
| C12 | C11 | H6 | 120.8° | 120.0° |
| C11 | C12 | H7 | 119.4° | 120.1° |
| C8 | C9 | C10 | 118.3° | 120.1° |
| C9 | C8 | H4 | 119.3° | 120.0° |
| C8 | C9 | H5 | 120.8° | 119.9° |
| C11 | C10 | C9 | 122.8° | 120.2° |
| C11 | C10 | F | 118.6° | 119.9° |
| C10 | C11 | H6 | 120.8° | 119.9° |
| C9 | C10 | F | 118.6° | 119.9° |
| C10 | C9 | H5 | 120.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H2 | 180.0° | 179.4° |
| C5 | C6 | C1 | H3 | 180.0° | 179.4° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C1 | C2 | 0.2° | 0.6° |
| C5 | C6 | C1 | C | 179.5° | 179.7° |
| C6 | C5 | C4 | H1 | 179.9° | 179.7° |
| C4 | C5 | C6 | C1 | 0.0° | 0.6° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | C7 | 179.8° | 179.9° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C6 | C1 | C2 | C | 179.7° | 179.7° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C6 | C1 | C | O1 | 54.2° | 180.0° |
| C6 | C1 | C | O | 125.6° | 0.3° |
| C6 | C1 | C2 | H | 179.8° | 179.8° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | C7 | 179.9° | 179.9° |
| C4 | C3 | C7 | C12 | 94.9° | 0.1° |
| C4 | C3 | C7 | C8 | 85.5° | 180.0° |
| C4 | C3 | C2 | H | 179.9° | 180.0° |
| C3 | C4 | C5 | H2 | 179.8° | 179.7° |
| C1 | C2 | C3 | H | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 180.0° | 180.0° |
| C2 | C1 | C | O1 | 126.2° | 0.3° |
| C2 | C1 | C | O | 54.0° | 180.0° |
| C2 | C1 | C6 | H3 | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 179.5° | 180.0° |
| C1 | C | O1 | O | 179.8° | 179.7° |
| C1 | C | O | H8 | 179.8° | 180.0° |
| C | C1 | C2 | H | 0.6° | 0.0° |
| C | C1 | C6 | H3 | 0.5° | 0.3° |
| C2 | C3 | C7 | C12 | 85.0° | 180.0° |
| C2 | C3 | C7 | C8 | 94.6° | 0.1° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | C7 | C12 | C8 | 179.6° | 179.9° |
| C3 | C7 | C12 | C11 | 179.6° | 180.0° |
| C3 | C7 | C8 | C9 | 179.5° | 179.7° |
| C3 | C7 | C12 | H7 | 0.4° | 0.1° |
| C7 | C3 | C2 | H | 0.0° | 0.0° |
| C7 | C3 | C4 | H1 | 0.2° | 0.1° |
| C3 | C7 | C8 | H4 | 0.5° | 0.1° |
| O1 | C | O | H8 | 0.0° | 0.3° |
| C7 | C12 | C11 | H7 | 180.0° | 179.9° |
| C12 | C7 | C8 | C9 | 0.0° | 0.2° |
| C7 | C12 | C11 | C10 | 0.0° | 0.0° |
| C7 | C12 | C11 | H6 | 179.9° | 179.9° |
| C12 | C7 | C8 | H4 | 180.0° | 180.0° |
| C8 | C7 | C12 | C11 | 0.0° | 0.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.1° | 0.6° |
| C8 | C7 | C12 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | H5 | 179.9° | 180.0° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C12 | C11 | C10 | F | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.6° |
| C8 | C9 | C10 | H5 | 180.0° | 179.4° |
| C8 | C9 | C10 | F | 179.9° | 179.7° |
| C11 | C10 | C9 | F | 180.0° | 179.7° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C11 | C10 | C9 | H5 | 179.9° | 180.0° |
| C9 | C10 | C11 | H6 | 179.9° | 179.7° |
| C10 | C9 | C8 | H4 | 179.9° | 179.7° |
| F | C10 | C11 | H6 | 0.1° | 0.1° |
| F | C10 | C9 | H5 | 0.1° | 0.3° |
| H6 | C11 | C12 | H7 | 0.1° | 0.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.3° |
| H2 | C5 | C6 | H3 | 0.0° | 0.6° |
| H4 | C8 | C9 | H5 | 0.1° | 0.3° |
