SXX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | O9 | sing | 1.36Å | 1.34Å | |
| C3 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C10 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O8 | sing | 1.36Å | 1.37Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å | |
| O8 | C14 | sing | 1.43Å | 1.46Å | |
| O9 | C15 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | doub | 1.35Å | 1.34Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.42Å | 1.50Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | O13 | sing | 1.35Å | 1.34Å | |
| C12 | O14 | doub | 1.22Å | 1.25Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.2° | 120.1° |
| C2 | C1 | O7 | 122.2° | 119.9° |
| C1 | C2 | C3 | 120.7° | 120.1° |
| C1 | C2 | O9 | 113.4° | 120.0° |
| C6 | C1 | O7 | 118.5° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.1° |
| C1 | C6 | O8 | 114.7° | 119.9° |
| C1 | O7 | H7 | 122.2° | 106.8° |
| C3 | C2 | O9 | 125.9° | 120.0° |
| C2 | C3 | C4 | 119.1° | 119.9° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C2 | O9 | C15 | 119.3° | 106.8° |
| C4 | C3 | H3 | 120.4° | 120.1° |
| C3 | C4 | C5 | 121.1° | 119.9° |
| C3 | C4 | C10 | 115.8° | 120.0° |
| C5 | C4 | C10 | 123.1° | 120.1° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | H5 | 120.1° | 120.1° |
| C4 | C10 | C11 | 123.7° | 120.0° |
| C4 | C10 | H10 | 118.2° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | O8 | 125.4° | 119.9° |
| C6 | O8 | C14 | 121.5° | 106.8° |
| O8 | C14 | H141 | 121.5° | 109.4° |
| O8 | C14 | H142 | 107.9° | 109.4° |
| O8 | C14 | H143 | 107.9° | 109.4° |
| O9 | C15 | H151 | 119.3° | 109.5° |
| O9 | C15 | H152 | 108.7° | 109.5° |
| O9 | C15 | H153 | 108.7° | 109.5° |
| C11 | C10 | H10 | 118.1° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | O13 | 113.7° | 120.1° |
| C11 | C12 | O14 | 125.0° | 120.0° |
| O13 | C12 | O14 | 121.2° | 120.0° |
| C12 | O13 | H13 | 113.7° | 106.8° |
| H151 | C15 | H152 | 108.7° | 109.5° |
| H151 | C15 | H153 | 108.7° | 109.5° |
| H152 | C15 | H153 | 101.3° | 109.4° |
| H141 | C14 | H142 | 107.9° | 109.5° |
| H141 | C14 | H143 | 107.9° | 109.5° |
| H142 | C14 | H143 | 101.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O7 | 178.3° | 179.5° |
| C1 | C2 | C3 | O9 | 177.4° | 179.7° |
| C1 | C2 | C3 | C4 | 2.0° | 0.3° |
| C1 | C2 | C3 | H3 | 178.1° | 179.7° |
| C2 | C1 | C6 | C5 | 1.7° | 0.5° |
| C2 | C1 | C6 | O8 | 177.0° | 179.8° |
| C2 | C1 | O7 | H7 | 180.0° | 90.5° |
| C1 | C2 | O9 | C15 | 175.5° | 179.7° |
| C6 | C1 | C2 | C3 | 0.8° | 0.5° |
| C6 | C1 | C2 | O9 | 176.9° | 179.8° |
| C1 | C6 | C5 | C4 | 3.9° | 0.3° |
| C1 | C6 | C5 | O8 | 178.6° | 179.7° |
| C1 | C6 | C5 | H5 | 176.1° | 179.8° |
| C6 | C1 | O7 | H7 | 1.8° | 90.0° |
| C1 | C6 | O8 | C14 | 162.7° | 179.7° |
| O7 | C1 | C2 | C3 | 179.0° | 180.0° |
| O7 | C1 | C2 | O9 | 1.3° | 0.3° |
| O7 | C1 | C6 | C5 | 180.0° | 180.0° |
| O7 | C1 | C6 | O8 | 1.2° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 4.1° | 0.0° |
| C2 | C3 | C4 | C10 | 177.4° | 180.0° |
| C3 | C2 | O9 | C15 | 2.1° | 0.1° |
| O9 | C2 | C3 | C4 | 175.5° | 180.0° |
| O9 | C2 | C3 | H3 | 4.5° | 0.1° |
| C2 | O9 | C15 | H151 | 180.0° | 180.0° |
| C2 | O9 | C15 | H152 | 54.7° | 60.0° |
| C2 | O9 | C15 | H153 | 54.8° | 59.9° |
| C3 | C4 | C5 | C10 | 178.4° | 180.0° |
| C3 | C4 | C5 | C6 | 5.1° | 0.0° |
| C3 | C4 | C5 | H5 | 174.9° | 180.0° |
| C3 | C4 | C10 | C11 | 179.7° | 180.0° |
| C3 | C4 | C10 | H10 | 0.2° | 0.0° |
| H3 | C3 | C4 | C5 | 175.9° | 180.0° |
| H3 | C3 | C4 | C10 | 2.6° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O8 | 174.7° | 180.0° |
| C5 | C4 | C10 | C11 | 1.3° | 0.0° |
| C5 | C4 | C10 | H10 | 178.7° | 180.0° |
| C10 | C4 | C5 | C6 | 176.5° | 180.0° |
| C10 | C4 | C5 | H5 | 3.5° | 0.1° |
| C4 | C10 | C11 | H10 | 180.0° | 180.0° |
| C4 | C10 | C11 | C12 | 179.6° | 180.0° |
| C4 | C10 | C11 | H11 | 0.4° | 0.1° |
| C5 | C6 | O8 | C14 | 16.0° | 0.0° |
| H5 | C5 | C6 | O8 | 5.3° | 0.1° |
| C6 | O8 | C14 | H141 | 180.0° | 180.0° |
| C6 | O8 | C14 | H142 | 54.7° | 60.0° |
| C6 | O8 | C14 | H143 | 54.7° | 60.0° |
| O8 | C14 | H141 | H142 | 125.3° | 119.9° |
| O8 | C14 | H141 | H143 | 125.2° | 119.9° |
| O8 | C14 | H142 | H143 | 113.5° | 119.9° |
| O9 | C15 | H151 | H152 | 125.3° | 120.0° |
| O9 | C15 | H151 | H153 | 125.2° | 120.1° |
| O9 | C15 | H152 | H153 | 114.4° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | O13 | 178.7° | 180.0° |
| C10 | C11 | C12 | O14 | 1.9° | 0.0° |
| H10 | C10 | C11 | C12 | 0.4° | 0.0° |
| H10 | C10 | C11 | H11 | 179.6° | 179.9° |
| C11 | C12 | O13 | O14 | 179.4° | 180.0° |
| C11 | C12 | O13 | H13 | 180.0° | 180.0° |
| H11 | C11 | C12 | O13 | 1.2° | 0.1° |
| H11 | C11 | C12 | O14 | 178.1° | 179.9° |
| O14 | C12 | O13 | H13 | 0.6° | 0.0° |
| H151 | C15 | H152 | H153 | 114.4° | 120.0° |
| H141 | C14 | H142 | H143 | 113.5° | 120.1° |
