S3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| O2 | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | O2 | sing | 1.34Å | 1.34Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O6 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.51Å | 1.54Å | |
| C7 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.47Å | 1.52Å | |
| O14 | C13 | doub | 1.22Å | 1.26Å | |
| C13 | O15 | sing | 1.35Å | 1.26Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | O2 | 118.0° | 120.2° |
| C7 | C1 | C12 | 120.6° | 119.7° |
| C1 | C7 | C8 | 118.4° | 119.9° |
| C1 | C7 | C9 | 120.5° | 120.1° |
| O2 | C1 | C12 | 121.4° | 120.1° |
| C1 | O2 | C3 | 120.8° | 117.0° |
| C1 | C12 | C11 | 118.5° | 119.6° |
| C1 | C12 | C13 | 121.5° | 120.2° |
| O2 | C3 | C4 | 112.4° | 120.0° |
| O2 | C3 | O6 | 123.2° | 120.0° |
| C4 | C3 | O6 | 124.3° | 120.0° |
| C3 | C4 | C5 | 112.5° | 109.5° |
| C3 | C4 | H4 | 108.5° | 109.5° |
| C3 | C4 | H4A | 107.8° | 109.5° |
| C5 | C4 | H4 | 108.5° | 109.5° |
| C5 | C4 | H4A | 107.8° | 109.4° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H5A | 109.5° | 109.5° |
| C4 | C5 | H5B | 109.5° | 109.4° |
| H4 | C4 | H4A | 111.9° | 109.4° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H5 | C5 | H5B | 109.4° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.4° |
| C8 | C7 | C9 | 121.0° | 120.0° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.5° | 109.4° |
| C7 | C8 | H8B | 109.5° | 109.5° |
| C7 | C9 | C10 | 118.9° | 120.4° |
| C7 | C9 | H9 | 120.6° | 119.8° |
| H8 | C8 | H8A | 109.4° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.4° |
| C10 | C9 | H9 | 120.6° | 119.8° |
| C9 | C10 | C11 | 120.6° | 120.3° |
| C9 | C10 | H10 | 119.7° | 119.8° |
| C11 | C10 | H10 | 119.7° | 119.9° |
| C10 | C11 | C12 | 120.9° | 119.9° |
| C10 | C11 | H11 | 119.5° | 120.1° |
| C12 | C11 | H11 | 119.6° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.2° |
| C12 | C13 | O14 | 120.3° | 120.0° |
| C12 | C13 | O15 | 119.8° | 120.0° |
| O14 | C13 | O15 | 119.9° | 120.0° |
| C13 | O15 | HO15 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | O2 | C12 | 177.6° | 179.8° |
| C7 | C1 | O2 | C3 | 103.7° | 89.7° |
| C1 | C7 | C8 | C9 | 179.9° | 179.9° |
| C1 | C7 | C8 | H8 | 175.7° | 90.0° |
| C1 | C7 | C8 | H8A | 64.3° | 150.0° |
| C1 | C7 | C8 | H8B | 55.7° | 30.0° |
| C1 | C7 | C9 | C10 | 0.1° | 0.1° |
| C1 | C7 | C9 | H9 | 179.9° | 180.0° |
| C7 | C1 | C12 | C11 | 0.4° | 0.0° |
| C7 | C1 | C12 | C13 | 177.8° | 179.7° |
| C1 | O2 | C3 | C4 | 176.7° | 179.9° |
| C1 | O2 | C3 | O6 | 5.1° | 0.0° |
| O2 | C1 | C7 | C8 | 2.0° | 0.2° |
| O2 | C1 | C7 | C9 | 177.9° | 179.7° |
| O2 | C1 | C12 | C11 | 177.9° | 179.8° |
| O2 | C1 | C12 | C13 | 4.7° | 0.1° |
| C12 | C1 | O2 | C3 | 78.7° | 90.0° |
| C12 | C1 | C7 | C8 | 179.6° | 180.0° |
| C12 | C1 | C7 | C9 | 0.3° | 0.0° |
| C1 | C12 | C11 | C10 | 0.1° | 0.0° |
| C1 | C12 | C11 | C13 | 177.5° | 179.7° |
| C1 | C12 | C11 | H11 | 179.9° | 179.9° |
| C1 | C12 | C13 | O14 | 36.2° | 0.0° |
| C1 | C12 | C13 | O15 | 142.5° | 180.0° |
| O2 | C3 | C4 | O6 | 178.2° | 180.0° |
| O2 | C3 | C4 | C5 | 167.2° | 180.0° |
| O2 | C3 | C4 | H4 | 72.8° | 60.0° |
| O2 | C3 | C4 | H4A | 48.5° | 60.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.1° |
| C3 | C4 | C5 | H4A | 118.7° | 120.0° |
| C3 | C4 | H4 | H4A | 118.7° | 120.0° |
| C3 | C4 | C5 | H5 | 131.9° | 180.0° |
| C3 | C4 | C5 | H5A | 11.9° | 59.9° |
| C3 | C4 | C5 | H5B | 108.1° | 60.0° |
| O6 | C3 | C4 | C5 | 14.7° | 0.1° |
| O6 | C3 | C4 | H4 | 105.3° | 120.0° |
| O6 | C3 | C4 | H4A | 133.4° | 120.0° |
| C5 | C4 | H4 | H4A | 118.8° | 119.9° |
| C4 | C5 | H5 | H5A | 120.0° | 120.1° |
| C4 | C5 | H5 | H5B | 120.0° | 120.0° |
| C4 | C5 | H5A | H5B | 120.0° | 119.9° |
| H4 | C4 | C5 | H5 | 108.1° | 59.9° |
| H4 | C4 | C5 | H5A | 131.9° | 180.0° |
| H4 | C4 | C5 | H5B | 11.9° | 60.1° |
| H4A | C4 | C5 | H5 | 13.2° | 60.0° |
| H4A | C4 | C5 | H5A | 106.8° | 60.1° |
| H4A | C4 | C5 | H5B | 133.2° | 180.0° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
| C7 | C8 | H8 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8B | 120.0° | 120.1° |
| C7 | C8 | H8A | H8B | 120.0° | 120.0° |
| C8 | C7 | C9 | C10 | 179.9° | 180.0° |
| C8 | C7 | C9 | H9 | 0.1° | 0.1° |
| C9 | C7 | C8 | H8 | 4.1° | 89.9° |
| C9 | C7 | C8 | H8A | 115.8° | 30.1° |
| C9 | C7 | C8 | H8B | 124.2° | 150.0° |
| C7 | C9 | C10 | H9 | 180.0° | 179.9° |
| C7 | C9 | C10 | C11 | 0.3° | 0.0° |
| C7 | C9 | C10 | H10 | 179.7° | 180.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H11 | 179.8° | 179.9° |
| H9 | C9 | C10 | C11 | 179.7° | 179.9° |
| H9 | C9 | C10 | H10 | 0.3° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 177.6° | 179.7° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| C11 | C12 | C13 | O14 | 146.4° | 179.7° |
| C11 | C12 | C13 | O15 | 34.9° | 0.3° |
| H11 | C11 | C12 | C13 | 2.4° | 0.4° |
| C12 | C13 | O14 | O15 | 178.7° | 180.0° |
| C12 | C13 | O15 | HO15 | 178.7° | 180.0° |
| O14 | C13 | O15 | HO15 | 0.0° | 0.0° |
