3SK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| O8 | C1 | doub | 1.22Å | 1.33Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.51Å | |
| C2 | C7 | doub | 1.40Å | 1.46Å | Aromatic |
| C1 | O9 | sing | 1.35Å | 1.25Å | |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.54Å | |
| O9 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 123.6° | 120.1° |
| C4 | C3 | C2 | 120.1° | 119.9° |
| C4 | C3 | H2 | 120.0° | 120.1° |
| C3 | C4 | H3 | 118.2° | 119.9° |
| C4 | C5 | C6 | 117.2° | 120.3° |
| C5 | C4 | H3 | 118.2° | 119.9° |
| C4 | C5 | H4 | 121.4° | 119.8° |
| C3 | C2 | C1 | 121.6° | 120.2° |
| C3 | C2 | C7 | 117.8° | 119.7° |
| C2 | C3 | H2 | 119.9° | 120.0° |
| O8 | C1 | C2 | 121.8° | 120.0° |
| O8 | C1 | O9 | 123.8° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.1° |
| C6 | C5 | H4 | 121.4° | 119.9° |
| C5 | C6 | H5 | 119.7° | 119.9° |
| C1 | C2 | C7 | 120.5° | 120.1° |
| C2 | C1 | O9 | 114.1° | 120.0° |
| C2 | C7 | C6 | 120.5° | 119.9° |
| C2 | C7 | C10 | 125.4° | 120.1° |
| C1 | O9 | H1 | 109.5° | 117.0° |
| C6 | C7 | C10 | 113.9° | 120.1° |
| C7 | C6 | H5 | 119.8° | 120.0° |
| C7 | C10 | H6 | 109.5° | 109.5° |
| C7 | C10 | H7 | 109.5° | 109.4° |
| C7 | C10 | H8 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H8 | 109.4° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.0° |
| C4 | C3 | C2 | C1 | 177.5° | 180.0° |
| C4 | C3 | C2 | C7 | 2.0° | 0.3° |
| C3 | C4 | C5 | H4 | 178.1° | 180.0° |
| C5 | C4 | C3 | C2 | 1.8° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 5.4° | 0.3° |
| C5 | C4 | C3 | H2 | 178.2° | 180.0° |
| C4 | C5 | C6 | H5 | 174.6° | 180.0° |
| C3 | C2 | C1 | O8 | 54.3° | 173.8° |
| C3 | C2 | C1 | C7 | 179.4° | 179.7° |
| C3 | C2 | C1 | O9 | 131.7° | 6.4° |
| C3 | C2 | C7 | C6 | 1.6° | 0.6° |
| C3 | C2 | C7 | C10 | 176.1° | 179.7° |
| C2 | C3 | C4 | H3 | 178.2° | 180.0° |
| O8 | C1 | C2 | O9 | 174.0° | 179.8° |
| O8 | C1 | C2 | C7 | 125.2° | 6.5° |
| O8 | C1 | O9 | H1 | 0.0° | 0.1° |
| C5 | C6 | C7 | C2 | 5.3° | 0.6° |
| C5 | C6 | C7 | H5 | 180.0° | 179.7° |
| C5 | C6 | C7 | C10 | 179.6° | 179.7° |
| C6 | C5 | C4 | H3 | 178.1° | 180.0° |
| C1 | C2 | C7 | C6 | 179.0° | 179.7° |
| C1 | C2 | C7 | C10 | 4.4° | 0.0° |
| C2 | C1 | O9 | H1 | 173.9° | 179.7° |
| C1 | C2 | C3 | H2 | 2.5° | 0.0° |
| C7 | C2 | C1 | O9 | 48.8° | 173.3° |
| C2 | C7 | C6 | C10 | 175.1° | 179.7° |
| C7 | C2 | C3 | H2 | 178.0° | 179.8° |
| C2 | C7 | C6 | H5 | 174.7° | 179.7° |
| C2 | C7 | C10 | H6 | 93.2° | 83.4° |
| C2 | C7 | C10 | H7 | 146.8° | 156.6° |
| C2 | C7 | C10 | H8 | 26.8° | 36.6° |
| C7 | C6 | C5 | H4 | 174.6° | 179.7° |
| C6 | C7 | C10 | H6 | 92.0° | 96.3° |
| C6 | C7 | C10 | H7 | 28.0° | 23.7° |
| C6 | C7 | C10 | H8 | 148.0° | 143.6° |
| C10 | C7 | C6 | H5 | 0.4° | 0.0° |
| C7 | C10 | H6 | H7 | 120.0° | 120.0° |
| C7 | C10 | H6 | H8 | 120.0° | 120.0° |
| C7 | C10 | H7 | H8 | 120.0° | 120.0° |
| H2 | C3 | C4 | H3 | 1.8° | 0.0° |
| H3 | C4 | C5 | H4 | 1.9° | 0.0° |
| H4 | C5 | C6 | H5 | 5.4° | 0.0° |
| H6 | C10 | H7 | H8 | 120.0° | 120.0° |
