SBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.54Å | |
| O | C | sing | 1.43Å | 1.41Å | |
| O3 | C4 | sing | 1.43Å | 1.44Å | |
| C | C5 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | O4 | sing | 1.43Å | 1.45Å | |
| O4 | C5 | sing | 1.43Å | 1.42Å | |
| C5 | O5 | sing | 1.43Å | 1.40Å | |
| O5 | C6 | sing | 1.36Å | 1.37Å | |
| CL | C19 | sing | 1.74Å | 1.73Å | |
| C6 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.49Å | |
| C10 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| O6 | C16 | sing | 1.45Å | 1.45Å | |
| O6 | C15 | sing | 1.35Å | 1.32Å | |
| C14 | C15 | sing | 1.48Å | 1.48Å | |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | O7 | doub | 1.21Å | 1.21Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 110.6° | 109.5° |
| O1 | C1 | C | 108.9° | 109.5° |
| C1 | O1 | H6 | 109.5° | 114.0° |
| O1 | C1 | H1 | 109.9° | 109.6° |
| O2 | C2 | C1 | 108.7° | 109.5° |
| O2 | C2 | C3 | 110.1° | 109.6° |
| O2 | C2 | H2 | 110.9° | 109.6° |
| C2 | O2 | H7 | 109.5° | 114.0° |
| C1 | C2 | C3 | 108.1° | 109.2° |
| C2 | C1 | C | 110.4° | 109.0° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C3 | C4 | 112.6° | 109.5° |
| C2 | C3 | O4 | 110.8° | 109.4° |
| C3 | C2 | H2 | 109.4° | 109.5° |
| C2 | C3 | H3 | 108.6° | 109.5° |
| C1 | C | O | 111.1° | 109.6° |
| C1 | C | C5 | 111.2° | 109.2° |
| C1 | C | H | 109.2° | 109.5° |
| C | C1 | H1 | 108.5° | 109.7° |
| O | C | C5 | 104.8° | 109.5° |
| O | C | H | 111.0° | 109.5° |
| C | O | H5 | 109.5° | 114.0° |
| O3 | C4 | C3 | 111.0° | 109.5° |
| O3 | C4 | H8 | 109.1° | 109.5° |
| O3 | C4 | H9 | 109.1° | 109.5° |
| C4 | O3 | H10 | 109.5° | 113.9° |
| C | C5 | O4 | 111.0° | 109.4° |
| C | C5 | O5 | 106.6° | 109.4° |
| C5 | C | H | 109.5° | 109.6° |
| C | C5 | H4 | 109.1° | 109.5° |
| C4 | C3 | O4 | 106.1° | 109.5° |
| C3 | C4 | H8 | 109.1° | 109.5° |
| C3 | C4 | H9 | 109.1° | 109.5° |
| C4 | C3 | H3 | 109.0° | 109.5° |
| C3 | O4 | C5 | 114.5° | 114.1° |
| O4 | C3 | H3 | 109.7° | 109.5° |
| O4 | C5 | O5 | 108.5° | 109.5° |
| O4 | C5 | H4 | 110.6° | 109.5° |
| C5 | O5 | C6 | 116.2° | 117.0° |
| O5 | C5 | H4 | 110.9° | 109.5° |
| O5 | C6 | C19 | 115.8° | 119.9° |
| O5 | C6 | C7 | 124.7° | 119.9° |
| CL | C19 | C6 | 119.4° | 120.0° |
| CL | C19 | C18 | 119.7° | 120.0° |
| C19 | C6 | C7 | 119.5° | 120.2° |
| C6 | C19 | C18 | 120.9° | 120.0° |
| C6 | C7 | C8 | 119.1° | 120.1° |
| C6 | C7 | H11 | 120.4° | 120.0° |
| C19 | C18 | C9 | 120.1° | 119.9° |
| C19 | C18 | H20 | 119.9° | 120.0° |
| C7 | C8 | C9 | 121.6° | 119.9° |
| C8 | C7 | H11 | 120.5° | 119.9° |
| C7 | C8 | H12 | 119.2° | 120.0° |
| C18 | C9 | C8 | 118.6° | 119.9° |
| C18 | C9 | C10 | 120.2° | 120.0° |
| C9 | C18 | H20 | 119.9° | 120.1° |
| C8 | C9 | C10 | 121.1° | 120.0° |
| C9 | C8 | H12 | 119.2° | 120.0° |
| C9 | C10 | C17 | 120.7° | 120.1° |
| C9 | C10 | C11 | 120.6° | 120.1° |
| C17 | C10 | C11 | 118.7° | 119.9° |
| C10 | C17 | C14 | 120.9° | 119.7° |
| C10 | C17 | H19 | 119.5° | 120.2° |
| C10 | C11 | C12 | 120.6° | 120.2° |
| C10 | C11 | H13 | 119.7° | 119.9° |
| C17 | C14 | C15 | 119.9° | 120.1° |
| C17 | C14 | C13 | 119.3° | 119.9° |
| C14 | C17 | H19 | 119.5° | 120.1° |
| C11 | C12 | C13 | 120.0° | 120.3° |
| C11 | C12 | H14 | 120.0° | 119.9° |
| C12 | C11 | H13 | 119.7° | 119.9° |
| C16 | O6 | C15 | 116.7° | 117.0° |
| O6 | C16 | H18 | 109.5° | 109.4° |
| O6 | C16 | H17 | 109.4° | 109.5° |
| O6 | C16 | H16 | 109.5° | 109.5° |
| O6 | C15 | C14 | 112.2° | 120.0° |
| O6 | C15 | O7 | 123.4° | 120.0° |
| C15 | C14 | C13 | 120.8° | 120.1° |
| C14 | C15 | O7 | 124.4° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C14 | C13 | H15 | 119.8° | 120.0° |
| C13 | C12 | H14 | 120.0° | 119.8° |
| C12 | C13 | H15 | 119.8° | 120.0° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H18 | C16 | H17 | 109.4° | 109.5° |
| H18 | C16 | H16 | 109.5° | 109.5° |
| H17 | C16 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O2 | 64.3° | 63.2° |
| O1 | C1 | C2 | C | 120.6° | 119.8° |
| O1 | C1 | C2 | H1 | 120.6° | 120.2° |
| O1 | C1 | C2 | C3 | 176.2° | 176.8° |
| O1 | C1 | C | H1 | 119.5° | 120.3° |
| O1 | C1 | C | O | 58.9° | 56.8° |
| O1 | C1 | C | C5 | 175.2° | 176.8° |
| O1 | C1 | C2 | H2 | 57.0° | 56.9° |
| O1 | C1 | C | H | 63.9° | 63.2° |
| O2 | C2 | C1 | C3 | 119.5° | 120.0° |
| O2 | C2 | C1 | H2 | 121.3° | 120.2° |
| O2 | C2 | C3 | H2 | 122.2° | 120.2° |
| O2 | C2 | C1 | C | 175.1° | 176.9° |
| O2 | C2 | C3 | C4 | 64.8° | 62.5° |
| O2 | C2 | C3 | O4 | 176.5° | 177.5° |
| O2 | C2 | C1 | H1 | 56.3° | 56.9° |
| O2 | C2 | C3 | H3 | 56.0° | 57.5° |
| C1 | C2 | C3 | H2 | 119.2° | 119.9° |
| C2 | C1 | C | H1 | 118.9° | 119.9° |
| C2 | C1 | C | O | 62.6° | 63.0° |
| C2 | C1 | C | C5 | 53.7° | 57.0° |
| C1 | C2 | C3 | C4 | 176.6° | 177.6° |
| C1 | C2 | C3 | O4 | 57.9° | 57.6° |
| C2 | C1 | O1 | H6 | 180.0° | 180.0° |
| C2 | C1 | C | H | 174.6° | 176.9° |
| C1 | C2 | C3 | H3 | 62.6° | 62.4° |
| C1 | C2 | O2 | H7 | 180.0° | 60.0° |
| C3 | C2 | C1 | C | 55.6° | 57.0° |
| C2 | C3 | C4 | O3 | 60.5° | 175.0° |
| C2 | C3 | C4 | O4 | 121.3° | 120.0° |
| C2 | C3 | C4 | H3 | 120.5° | 120.0° |
| C2 | C3 | O4 | H3 | 119.9° | 120.0° |
| C2 | C3 | O4 | C5 | 60.1° | 61.1° |
| C2 | C3 | C4 | H8 | 59.8° | 54.9° |
| C2 | C3 | C4 | H9 | 179.3° | 65.0° |
| C3 | C2 | C1 | H1 | 63.2° | 63.0° |
| C3 | C2 | O2 | H7 | 61.7° | 179.7° |
| C1 | C | O | C5 | 120.1° | 119.7° |
| C1 | C | O | H | 121.8° | 120.1° |
| C1 | C | C5 | H | 120.8° | 119.9° |
| C1 | C | C5 | O4 | 52.3° | 57.6° |
| C1 | C | C5 | O5 | 65.6° | 62.3° |
| C | C1 | C2 | H2 | 63.5° | 62.9° |
| C | C1 | O1 | H6 | 58.5° | 60.5° |
| C1 | C | O | H5 | 180.0° | 179.7° |
| C1 | C | C5 | H4 | 174.5° | 177.6° |
| O | C | C5 | H | 119.1° | 120.1° |
| O | C | C5 | O4 | 67.7° | 62.4° |
| O | C | C5 | O5 | 174.3° | 177.7° |
| O | C | C1 | H1 | 178.5° | 177.1° |
| O | C | C5 | H4 | 54.4° | 57.6° |
| O3 | C4 | C3 | H8 | 120.2° | 120.0° |
| O3 | C4 | C3 | H9 | 120.2° | 120.0° |
| O3 | C4 | C3 | O4 | 60.8° | 65.1° |
| O3 | C4 | H8 | H9 | 119.3° | 120.0° |
| O3 | C4 | C3 | H3 | 179.0° | 55.0° |
| C | C5 | O4 | C3 | 56.4° | 61.1° |
| C | C5 | O4 | O5 | 116.8° | 119.9° |
| C | C5 | O4 | H4 | 121.3° | 120.0° |
| C | C5 | O5 | H4 | 118.7° | 120.0° |
| C | C5 | O5 | C6 | 179.9° | 170.0° |
| C5 | C | O | H5 | 59.8° | 60.0° |
| C5 | C | C1 | H1 | 65.2° | 62.9° |
| C4 | C3 | O4 | H3 | 117.7° | 120.0° |
| C4 | C3 | O4 | C5 | 177.4° | 178.8° |
| C3 | C4 | H8 | H9 | 119.3° | 120.0° |
| C4 | C3 | C2 | H2 | 57.4° | 57.7° |
| C3 | C4 | O3 | H10 | 180.0° | 180.0° |
| C3 | O4 | C5 | O5 | 60.4° | 58.8° |
| O4 | C3 | C4 | H8 | 178.9° | 174.9° |
| O4 | C3 | C4 | H9 | 59.4° | 55.0° |
| O4 | C3 | C2 | H2 | 61.3° | 62.3° |
| C3 | O4 | C5 | H4 | 177.7° | 178.9° |
| O4 | C5 | O5 | H4 | 121.7° | 120.1° |
| O4 | C5 | O5 | C6 | 60.5° | 70.1° |
| O4 | C5 | C | H | 173.1° | 177.5° |
| C5 | O4 | C3 | H3 | 59.7° | 58.8° |
| C5 | O5 | C6 | C19 | 170.7° | 180.0° |
| C5 | O5 | C6 | C7 | 9.4° | 0.2° |
| O5 | C5 | C | H | 55.1° | 57.6° |
| O5 | C6 | C19 | CL | 0.6° | 0.2° |
| O5 | C6 | C19 | C7 | 180.0° | 179.8° |
| O5 | C6 | C19 | C18 | 178.9° | 179.7° |
| O5 | C6 | C7 | C8 | 179.8° | 179.8° |
| O5 | C6 | C7 | H11 | 0.2° | 0.2° |
| C6 | O5 | C5 | H4 | 61.2° | 50.0° |
| CL | C19 | C6 | C18 | 179.5° | 179.9° |
| CL | C19 | C6 | C7 | 179.5° | 180.0° |
| CL | C19 | C18 | C9 | 178.4° | 179.9° |
| CL | C19 | C18 | H20 | 1.6° | 0.0° |
| C19 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C19 | C18 | C9 | 2.1° | 0.0° |
| C19 | C6 | C7 | H11 | 179.8° | 180.0° |
| C6 | C19 | C18 | H20 | 177.9° | 180.0° |
| C7 | C6 | C19 | C18 | 1.0° | 0.1° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C6 | C7 | C8 | H12 | 179.6° | 180.0° |
| C19 | C18 | C9 | H20 | 180.0° | 180.0° |
| C19 | C18 | C9 | C8 | 2.2° | 0.0° |
| C19 | C18 | C9 | C10 | 179.6° | 180.0° |
| C7 | C8 | C9 | C18 | 1.4° | 0.0° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.5° | 180.0° |
| C18 | C9 | C8 | C10 | 178.1° | 180.0° |
| C18 | C9 | C10 | C17 | 139.4° | 180.0° |
| C18 | C9 | C10 | C11 | 39.5° | 0.9° |
| C18 | C9 | C8 | H12 | 178.6° | 180.0° |
| C8 | C9 | C10 | C17 | 42.5° | 0.0° |
| C8 | C9 | C10 | C11 | 138.6° | 179.1° |
| C9 | C8 | C7 | H11 | 179.6° | 180.0° |
| C8 | C9 | C18 | H20 | 177.8° | 180.0° |
| C9 | C10 | C17 | C11 | 178.9° | 179.1° |
| C9 | C10 | C17 | C14 | 179.6° | 180.0° |
| C9 | C10 | C11 | C12 | 179.4° | 179.7° |
| C9 | C10 | C11 | H13 | 0.6° | 0.3° |
| C9 | C10 | C17 | H19 | 0.4° | 0.8° |
| C10 | C9 | C18 | H20 | 0.4° | 0.0° |
| C10 | C9 | C8 | H12 | 0.5° | 0.0° |
| C10 | C17 | C14 | H19 | 180.0° | 179.2° |
| C17 | C10 | C11 | C12 | 0.5° | 0.6° |
| C10 | C17 | C14 | C15 | 180.0° | 179.4° |
| C10 | C17 | C14 | C13 | 0.4° | 0.5° |
| C17 | C10 | C11 | H13 | 179.5° | 179.5° |
| C11 | C10 | C17 | C14 | 0.7° | 0.8° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H14 | 180.0° | 179.7° |
| C11 | C10 | C17 | H19 | 179.3° | 180.0° |
| C17 | C14 | C15 | O6 | 1.2° | 180.0° |
| C17 | C14 | C15 | C13 | 179.6° | 180.0° |
| C17 | C14 | C15 | O7 | 177.4° | 0.1° |
| C17 | C14 | C13 | C12 | 0.1° | 0.0° |
| C17 | C14 | C13 | H15 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C11 | C12 | C13 | H14 | 180.0° | 179.7° |
| C11 | C12 | C13 | H15 | 179.7° | 179.7° |
| C16 | O6 | C15 | C14 | 179.6° | 180.0° |
| C16 | O6 | C15 | O7 | 1.8° | 0.1° |
| O6 | C16 | H18 | H17 | 120.0° | 120.0° |
| O6 | C16 | H18 | H16 | 120.0° | 119.9° |
| O6 | C16 | H17 | H16 | 120.0° | 120.0° |
| O6 | C15 | C14 | O7 | 178.6° | 179.9° |
| O6 | C15 | C14 | C13 | 179.3° | 0.1° |
| C15 | O6 | C16 | H18 | 180.0° | 60.0° |
| C15 | O6 | C16 | H17 | 60.0° | 59.9° |
| C15 | O6 | C16 | H16 | 60.0° | 180.0° |
| C15 | C14 | C13 | C12 | 179.4° | 180.0° |
| C15 | C14 | C13 | H15 | 0.6° | 0.0° |
| C15 | C14 | C17 | H19 | 0.1° | 0.2° |
| C13 | C14 | C15 | O7 | 2.1° | 180.0° |
| C14 | C13 | C12 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | H14 | 179.7° | 180.0° |
| C13 | C14 | C17 | H19 | 179.6° | 179.7° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| H14 | C12 | C11 | H13 | 0.0° | 0.2° |
| H14 | C12 | C13 | H15 | 0.3° | 0.0° |
| H8 | C4 | C3 | H3 | 60.8° | 65.1° |
| H8 | C4 | O3 | H10 | 59.8° | 60.0° |
| H9 | C4 | C3 | H3 | 58.8° | 175.0° |
| H9 | C4 | O3 | H10 | 59.8° | 60.0° |
| H11 | C7 | C8 | H12 | 0.4° | 0.0° |
| H2 | C2 | C1 | H1 | 177.7° | 177.1° |
| H2 | C2 | C3 | H3 | 178.2° | 177.7° |
| H2 | C2 | O2 | H7 | 59.6° | 60.1° |
| H6 | O1 | C1 | H1 | 60.2° | 59.8° |
| H | C | O | H5 | 58.2° | 60.2° |
| H | C | C1 | H1 | 55.7° | 57.0° |
| H | C | C5 | H4 | 64.7° | 62.5° |
| H18 | C16 | H17 | H16 | 120.0° | 120.0° |
