SQH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C16 | sing | 1.36Å | 1.37Å | |
| O19 | C15 | sing | 1.36Å | 1.36Å | |
| C16 | C15 | doub | 1.39Å | 1.49Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C11 | sing | 1.48Å | 1.49Å | |
| C11 | C10 | doub | 1.36Å | 1.41Å | |
| C11 | O12 | sing | 1.34Å | 1.37Å | |
| C10 | C9 | sing | 1.41Å | 1.40Å | |
| O12 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | C1 | doub | 1.39Å | 1.47Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.47Å | Aromatic |
| C9 | O21 | doub | 1.22Å | 1.26Å | |
| C9 | C3 | sing | 1.48Å | 1.48Å | |
| O8 | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C6 | sing | 1.39Å | 1.47Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | O7 | sing | 1.36Å | 1.36Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| O19 | H7 | sing | 0.97Å | 0.95Å | |
| O20 | H8 | sing | 0.97Å | 0.95Å | |
| O7 | H9 | sing | 0.97Å | 0.95Å | |
| O8 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C16 | C15 | 120.5° | 119.9° |
| O20 | C16 | C17 | 120.4° | 119.9° |
| C16 | O20 | H8 | 109.5° | 113.9° |
| O19 | C15 | C16 | 119.6° | 120.0° |
| O19 | C15 | C14 | 120.8° | 120.0° |
| C15 | O19 | H7 | 109.5° | 114.0° |
| C15 | C16 | C17 | 119.1° | 120.1° |
| C16 | C15 | C14 | 119.6° | 120.0° |
| C16 | C17 | C18 | 119.1° | 120.2° |
| C16 | C17 | H3 | 120.4° | 119.8° |
| C15 | C14 | C13 | 119.2° | 119.8° |
| C15 | C14 | H2 | 120.4° | 120.1° |
| C17 | C18 | C13 | 122.0° | 120.0° |
| C18 | C17 | H3 | 120.5° | 120.0° |
| C17 | C18 | H4 | 119.0° | 120.0° |
| C14 | C13 | C18 | 120.9° | 119.9° |
| C14 | C13 | C11 | 122.4° | 120.1° |
| C13 | C14 | H2 | 120.4° | 120.1° |
| C18 | C13 | C11 | 116.7° | 120.1° |
| C13 | C18 | H4 | 119.0° | 120.0° |
| C13 | C11 | C10 | 123.4° | 118.7° |
| C13 | C11 | O12 | 114.2° | 118.7° |
| C10 | C11 | O12 | 122.4° | 122.5° |
| C11 | C10 | C9 | 120.5° | 119.5° |
| C11 | C10 | H1 | 119.7° | 120.3° |
| C11 | O12 | C2 | 121.0° | 122.3° |
| C10 | C9 | O21 | 122.5° | 121.3° |
| C10 | C9 | C3 | 118.2° | 117.4° |
| C9 | C10 | H1 | 119.8° | 120.2° |
| O12 | C2 | C1 | 120.5° | 120.9° |
| O12 | C2 | C3 | 120.5° | 119.8° |
| C1 | C2 | C3 | 119.0° | 119.3° |
| C2 | C1 | O8 | 121.5° | 120.2° |
| C2 | C1 | C6 | 117.7° | 119.7° |
| C2 | C3 | C9 | 117.4° | 118.4° |
| C2 | C3 | C4 | 119.8° | 120.3° |
| O21 | C9 | C3 | 119.3° | 121.3° |
| C9 | C3 | C4 | 122.7° | 121.3° |
| O8 | C1 | C6 | 120.8° | 120.2° |
| C1 | O8 | H10 | 109.5° | 114.0° |
| C1 | C6 | C5 | 119.9° | 120.5° |
| C1 | C6 | O7 | 117.4° | 119.8° |
| C3 | C4 | C5 | 121.1° | 119.8° |
| C3 | C4 | H5 | 119.5° | 120.1° |
| C4 | C5 | C6 | 122.6° | 120.4° |
| C5 | C4 | H5 | 119.5° | 120.1° |
| C4 | C5 | H6 | 118.7° | 119.8° |
| C5 | C6 | O7 | 122.7° | 119.7° |
| C6 | C5 | H6 | 118.7° | 119.8° |
| C6 | O7 | H9 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C16 | C15 | O19 | 0.1° | 0.1° |
| O20 | C16 | C15 | C17 | 180.0° | 180.0° |
| O20 | C16 | C15 | C14 | 180.0° | 179.9° |
| O20 | C16 | C17 | C18 | 179.9° | 179.8° |
| O20 | C16 | C17 | H3 | 0.0° | 0.0° |
| O19 | C15 | C16 | C14 | 179.9° | 179.9° |
| O19 | C15 | C16 | C17 | 179.9° | 179.9° |
| O19 | C15 | C14 | C13 | 179.5° | 179.9° |
| O19 | C15 | C14 | H2 | 0.5° | 0.1° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C16 | C15 | C14 | H2 | 179.6° | 180.0° |
| C15 | C16 | C17 | H3 | 179.9° | 180.0° |
| C16 | C15 | O19 | H7 | 180.0° | 90.1° |
| C15 | C16 | O20 | H8 | 180.0° | 90.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.8° |
| C16 | C17 | C18 | C13 | 0.2° | 0.5° |
| C16 | C17 | C18 | H4 | 179.8° | 180.0° |
| C17 | C16 | O20 | H8 | 0.1° | 90.0° |
| C15 | C14 | C13 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.7° | 0.2° |
| C15 | C14 | C13 | C11 | 179.7° | 179.9° |
| C14 | C15 | O19 | H7 | 0.1° | 90.0° |
| C17 | C18 | C13 | C14 | 0.6° | 0.5° |
| C17 | C18 | C13 | H4 | 180.0° | 179.5° |
| C17 | C18 | C13 | C11 | 179.7° | 179.8° |
| C14 | C13 | C18 | C11 | 179.1° | 179.7° |
| C14 | C13 | C11 | C10 | 6.9° | 180.0° |
| C14 | C13 | C11 | O12 | 173.3° | 0.0° |
| C14 | C13 | C18 | H4 | 179.4° | 180.0° |
| C18 | C13 | C11 | C10 | 172.2° | 0.3° |
| C18 | C13 | C11 | O12 | 7.6° | 179.7° |
| C18 | C13 | C14 | H2 | 179.3° | 179.7° |
| C13 | C18 | C17 | H3 | 179.8° | 179.7° |
| C13 | C11 | C10 | O12 | 179.8° | 180.0° |
| C13 | C11 | C10 | C9 | 179.4° | 180.0° |
| C13 | C11 | O12 | C2 | 179.7° | 180.0° |
| C13 | C11 | C10 | H1 | 0.5° | 0.1° |
| C11 | C13 | C14 | H2 | 0.3° | 0.1° |
| C11 | C13 | C18 | H4 | 0.3° | 0.3° |
| C11 | C10 | C9 | H1 | 180.0° | 179.9° |
| C10 | C11 | O12 | C2 | 0.1° | 0.0° |
| C11 | C10 | C9 | O21 | 179.8° | 179.9° |
| C11 | C10 | C9 | C3 | 0.4° | 0.1° |
| O12 | C11 | C10 | C9 | 0.3° | 0.1° |
| C11 | O12 | C2 | C1 | 180.0° | 180.0° |
| C11 | O12 | C2 | C3 | 0.0° | 0.1° |
| O12 | C11 | C10 | H1 | 179.7° | 180.0° |
| C10 | C9 | C3 | C2 | 0.3° | 0.0° |
| C10 | C9 | O21 | C3 | 179.8° | 180.0° |
| C10 | C9 | C3 | C4 | 179.7° | 180.0° |
| O12 | C2 | C1 | C3 | 180.0° | 179.9° |
| O12 | C2 | C3 | C9 | 0.1° | 0.1° |
| O12 | C2 | C1 | O8 | 0.1° | 0.4° |
| O12 | C2 | C1 | C6 | 179.5° | 179.9° |
| O12 | C2 | C3 | C4 | 179.6° | 179.9° |
| C1 | C2 | C3 | C9 | 179.9° | 180.0° |
| C2 | C1 | O8 | C6 | 179.7° | 179.7° |
| C1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | O7 | 179.9° | 180.0° |
| C2 | C1 | O8 | H10 | 180.0° | 89.7° |
| C2 | C3 | C9 | O21 | 179.8° | 180.0° |
| C2 | C3 | C9 | C4 | 179.4° | 180.0° |
| C3 | C2 | C1 | O8 | 179.8° | 179.7° |
| C3 | C2 | C1 | C6 | 0.5° | 0.1° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C2 | C3 | C4 | H5 | 179.4° | 180.0° |
| O21 | C9 | C3 | C4 | 0.4° | 0.0° |
| O21 | C9 | C10 | H1 | 0.2° | 0.0° |
| C9 | C3 | C4 | C5 | 180.0° | 180.0° |
| C3 | C9 | C10 | H1 | 179.6° | 180.0° |
| C9 | C3 | C4 | H5 | 0.0° | 0.0° |
| O8 | C1 | C6 | C5 | 179.6° | 179.7° |
| O8 | C1 | C6 | O7 | 0.2° | 0.3° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C1 | C6 | C5 | O7 | 179.4° | 180.0° |
| C1 | C6 | C5 | H6 | 179.1° | 180.0° |
| C1 | C6 | O7 | H9 | 180.0° | 90.0° |
| C6 | C1 | O8 | H10 | 0.4° | 90.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | H6 | 179.1° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | O7 | 179.7° | 180.0° |
| C6 | C5 | C4 | H5 | 179.2° | 180.0° |
| C5 | C6 | O7 | H9 | 0.6° | 90.0° |
| O7 | C6 | C5 | H6 | 0.3° | 0.0° |
| H3 | C17 | C18 | H4 | 0.2° | 0.2° |
| H5 | C4 | C5 | H6 | 0.9° | 0.0° |
