USE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| O11 | C3 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.46Å | |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.34Å | |
| C8 | C9 | sing | 1.42Å | 1.43Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C9 | doub | 1.22Å | 1.25Å | |
| C7 | O2 | sing | 1.34Å | 1.36Å | |
| C9 | C10 | sing | 1.47Å | 1.46Å | |
| O8 | C18 | sing | 1.43Å | 1.43Å | |
| O2 | C11 | sing | 1.35Å | 1.37Å | |
| C10 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| O9 | C17 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| O3 | C15 | sing | 1.36Å | 1.35Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C12 | C16 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | O7 | sing | 1.43Å | 1.42Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | O5 | sing | 1.43Å | 1.43Å | |
| C13 | O4 | sing | 1.36Å | 1.36Å | |
| O5 | C20 | sing | 1.43Å | 1.44Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | O6 | sing | 1.43Å | 1.42Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| O6 | H15 | sing | 0.97Å | 0.95Å | |
| O7 | H16 | sing | 0.97Å | 0.95Å | |
| O8 | H17 | sing | 0.97Å | 0.95Å | |
| O9 | H18 | sing | 0.97Å | 0.95Å | |
| O10 | H19 | sing | 0.97Å | 0.95Å | |
| O11 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C4 | C5 | 121.7° | 120.0° |
| O10 | C4 | C3 | 118.6° | 120.0° |
| C4 | O10 | H19 | 109.5° | 114.1° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.4° | 119.8° |
| C4 | C5 | H1 | 119.8° | 120.1° |
| C4 | C3 | O11 | 118.6° | 119.9° |
| C4 | C3 | C2 | 120.4° | 120.2° |
| O11 | C3 | C2 | 121.0° | 120.0° |
| C3 | O11 | H20 | 109.5° | 114.0° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C5 | C6 | C1 | 119.0° | 119.9° |
| C6 | C5 | H1 | 119.8° | 120.1° |
| C3 | C2 | C1 | 119.7° | 120.2° |
| C3 | C2 | H8 | 120.1° | 119.9° |
| C7 | C6 | C1 | 120.2° | 120.1° |
| C6 | C7 | C8 | 124.1° | 118.7° |
| C6 | C7 | O2 | 113.8° | 118.7° |
| C6 | C1 | C2 | 120.8° | 120.0° |
| C6 | C1 | H7 | 119.6° | 120.0° |
| C7 | C8 | C9 | 122.0° | 119.5° |
| C8 | C7 | O2 | 121.9° | 122.6° |
| C7 | C8 | H2 | 119.0° | 120.3° |
| C8 | C9 | O1 | 121.5° | 121.3° |
| C8 | C9 | C10 | 115.2° | 117.4° |
| C9 | C8 | H2 | 119.0° | 120.3° |
| C2 | C1 | H7 | 119.6° | 120.0° |
| C1 | C2 | H8 | 120.2° | 119.9° |
| O1 | C9 | C10 | 123.3° | 121.3° |
| C7 | O2 | C11 | 120.7° | 122.3° |
| C9 | C10 | C11 | 119.7° | 118.5° |
| C9 | C10 | C15 | 121.9° | 121.3° |
| O8 | C18 | C17 | 110.0° | 109.5° |
| O8 | C18 | C19 | 110.1° | 109.6° |
| O8 | C18 | H13 | 109.4° | 109.6° |
| C18 | O8 | H17 | 109.5° | 114.0° |
| O2 | C11 | C10 | 120.4° | 119.8° |
| O2 | C11 | C12 | 119.3° | 120.8° |
| C11 | C10 | C15 | 118.4° | 120.2° |
| C10 | C11 | C12 | 120.3° | 119.4° |
| C10 | C15 | O3 | 120.2° | 120.3° |
| C10 | C15 | C14 | 121.1° | 119.5° |
| O9 | C17 | C18 | 110.2° | 109.6° |
| O9 | C17 | C16 | 109.2° | 109.5° |
| O9 | C17 | H3 | 109.8° | 109.6° |
| C17 | O9 | H18 | 109.5° | 114.0° |
| C11 | C12 | C16 | 121.5° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| O3 | C15 | C14 | 118.7° | 120.2° |
| C15 | O3 | H10 | 109.5° | 114.0° |
| C18 | C17 | C16 | 110.7° | 109.1° |
| C17 | C18 | C19 | 111.0° | 109.0° |
| C18 | C17 | H3 | 108.5° | 109.6° |
| C17 | C18 | H13 | 108.1° | 109.6° |
| C17 | C16 | C12 | 114.4° | 109.5° |
| C17 | C16 | O5 | 111.0° | 109.4° |
| C16 | C17 | H3 | 108.4° | 109.4° |
| C17 | C16 | H12 | 106.8° | 109.5° |
| C15 | C14 | C13 | 119.3° | 120.2° |
| C15 | C14 | H9 | 120.3° | 120.0° |
| C18 | C19 | O7 | 110.1° | 109.5° |
| C18 | C19 | C20 | 110.0° | 109.2° |
| C19 | C18 | H13 | 108.1° | 109.6° |
| C18 | C19 | H14 | 108.8° | 109.5° |
| C16 | C12 | C13 | 118.3° | 120.0° |
| C12 | C16 | O5 | 109.5° | 109.5° |
| C12 | C16 | H12 | 106.9° | 109.5° |
| C12 | C13 | C14 | 120.7° | 120.6° |
| C12 | C13 | O4 | 119.7° | 119.7° |
| O7 | C19 | C20 | 109.0° | 109.5° |
| O7 | C19 | H14 | 110.1° | 109.6° |
| C19 | O7 | H16 | 109.5° | 114.0° |
| C19 | C20 | O5 | 109.1° | 109.4° |
| C19 | C20 | C21 | 113.2° | 109.5° |
| C19 | C20 | H4 | 108.7° | 109.5° |
| C20 | C19 | H14 | 108.8° | 109.6° |
| C14 | C13 | O4 | 119.6° | 119.7° |
| C13 | C14 | H9 | 120.3° | 119.9° |
| C16 | O5 | C20 | 112.1° | 114.1° |
| O5 | C16 | H12 | 108.0° | 109.5° |
| C13 | O4 | H11 | 109.5° | 114.0° |
| O5 | C20 | C21 | 107.0° | 109.5° |
| O5 | C20 | H4 | 109.8° | 109.5° |
| C20 | C21 | O6 | 110.6° | 109.5° |
| C21 | C20 | H4 | 108.9° | 109.5° |
| C20 | C21 | H5 | 109.2° | 109.4° |
| C20 | C21 | H6 | 109.2° | 109.5° |
| O6 | C21 | H5 | 109.2° | 109.4° |
| O6 | C21 | H6 | 109.2° | 109.5° |
| C21 | O6 | H15 | 109.5° | 114.0° |
| H5 | C21 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C4 | C5 | C3 | 179.2° | 179.7° |
| O10 | C4 | C3 | O11 | 0.6° | 0.2° |
| O10 | C4 | C5 | C6 | 178.8° | 179.8° |
| O10 | C4 | C3 | C2 | 179.9° | 179.8° |
| O10 | C4 | C5 | H1 | 1.2° | 0.3° |
| C5 | C4 | C3 | O11 | 178.7° | 180.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C4 | C5 | C6 | C7 | 178.1° | 180.0° |
| C4 | C5 | C6 | C1 | 1.9° | 0.0° |
| C5 | C4 | O10 | H19 | 180.0° | 89.9° |
| C4 | C3 | O11 | C2 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 2.0° | 0.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | C5 | H1 | 178.1° | 179.9° |
| C4 | C3 | C2 | H8 | 179.7° | 180.0° |
| C3 | C4 | O10 | H19 | 0.8° | 90.3° |
| C4 | C3 | O11 | H20 | 180.0° | 90.1° |
| O11 | C3 | C2 | C1 | 179.8° | 180.0° |
| O11 | C3 | C2 | H8 | 0.2° | 0.0° |
| C5 | C6 | C7 | C1 | 176.1° | 180.0° |
| C5 | C6 | C7 | C8 | 21.0° | 179.8° |
| C5 | C6 | C1 | C2 | 0.8° | 0.0° |
| C5 | C6 | C7 | O2 | 164.4° | 0.0° |
| C5 | C6 | C1 | H7 | 179.2° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C3 | C2 | C1 | H8 | 180.0° | 180.0° |
| C3 | C2 | C1 | H7 | 179.7° | 180.0° |
| C2 | C3 | O11 | H20 | 0.5° | 89.9° |
| C6 | C7 | C8 | O2 | 174.2° | 179.8° |
| C6 | C7 | C8 | C9 | 177.5° | 180.0° |
| C7 | C6 | C1 | C2 | 177.0° | 180.0° |
| C6 | C7 | O2 | C11 | 178.3° | 180.0° |
| C7 | C6 | C5 | H1 | 1.9° | 0.1° |
| C6 | C7 | C8 | H2 | 2.5° | 0.0° |
| C7 | C6 | C1 | H7 | 3.0° | 0.0° |
| C1 | C6 | C7 | C8 | 155.1° | 0.2° |
| C6 | C1 | C2 | H7 | 180.0° | 179.9° |
| C1 | C6 | C7 | O2 | 19.5° | 180.0° |
| C1 | C6 | C5 | H1 | 178.1° | 179.9° |
| C6 | C1 | C2 | H8 | 179.7° | 180.0° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | O1 | 178.4° | 180.0° |
| C7 | C8 | C9 | C10 | 1.6° | 0.0° |
| C8 | C7 | O2 | C11 | 3.5° | 0.2° |
| C8 | C9 | O1 | C10 | 180.0° | 180.0° |
| C9 | C8 | C7 | O2 | 3.3° | 0.3° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C8 | C9 | C10 | C15 | 179.9° | 180.0° |
| O1 | C9 | C10 | C11 | 179.8° | 179.8° |
| O1 | C9 | C10 | C15 | 0.1° | 0.0° |
| O1 | C9 | C8 | H2 | 1.6° | 0.0° |
| C7 | O2 | C11 | C10 | 2.0° | 0.1° |
| C7 | O2 | C11 | C12 | 178.3° | 180.0° |
| O2 | C7 | C8 | H2 | 176.7° | 179.8° |
| C9 | C10 | C11 | O2 | 0.4° | 0.3° |
| C9 | C10 | C11 | C15 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 180.0° | 179.8° |
| C9 | C10 | C15 | O3 | 0.0° | 0.2° |
| C9 | C10 | C15 | C14 | 179.9° | 179.7° |
| C10 | C9 | C8 | H2 | 178.4° | 180.0° |
| O8 | C18 | C17 | O9 | 67.2° | 63.3° |
| O8 | C18 | C17 | C19 | 122.2° | 119.9° |
| O8 | C18 | C17 | H13 | 119.4° | 120.2° |
| O8 | C18 | C17 | C16 | 171.9° | 176.9° |
| O8 | C18 | C19 | H13 | 119.5° | 120.3° |
| O8 | C18 | C19 | O7 | 64.7° | 63.3° |
| O8 | C18 | C19 | C20 | 175.2° | 176.9° |
| O8 | C18 | C17 | H3 | 53.0° | 57.0° |
| O8 | C18 | C19 | H14 | 56.1° | 56.9° |
| O2 | C11 | C10 | C12 | 179.7° | 179.9° |
| O2 | C11 | C10 | C15 | 179.7° | 179.9° |
| O2 | C11 | C12 | C16 | 0.1° | 0.1° |
| O2 | C11 | C12 | C13 | 179.6° | 180.0° |
| C11 | C10 | C15 | O3 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.0° | 0.1° |
| C10 | C11 | C12 | C16 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C15 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C15 | O3 | C14 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.1° | 0.1° |
| C10 | C15 | C14 | H9 | 179.9° | 180.0° |
| C10 | C15 | O3 | H10 | 0.1° | 89.9° |
| O9 | C17 | C18 | C16 | 120.9° | 119.9° |
| O9 | C17 | C18 | H3 | 120.2° | 120.3° |
| O9 | C17 | C16 | H3 | 119.6° | 120.1° |
| O9 | C17 | C18 | C19 | 170.7° | 176.9° |
| O9 | C17 | C16 | C12 | 61.1° | 62.5° |
| O9 | C17 | C16 | O5 | 174.4° | 177.5° |
| O9 | C17 | C16 | H12 | 57.0° | 57.5° |
| O9 | C17 | C18 | H13 | 52.2° | 56.9° |
| C11 | C12 | C16 | C17 | 68.0° | 105.0° |
| C11 | C12 | C16 | C13 | 179.7° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C16 | O5 | 57.2° | 135.0° |
| C11 | C12 | C13 | O4 | 179.9° | 179.9° |
| C11 | C12 | C16 | H12 | 174.0° | 14.9° |
| O3 | C15 | C14 | C13 | 179.9° | 180.0° |
| O3 | C15 | C14 | H9 | 0.1° | 0.0° |
| C18 | C17 | C16 | H3 | 118.9° | 120.0° |
| C17 | C18 | C19 | H13 | 118.4° | 119.9° |
| C18 | C17 | C16 | C12 | 177.4° | 177.6° |
| C17 | C18 | C19 | O7 | 173.2° | 176.9° |
| C17 | C18 | C19 | C20 | 53.1° | 57.0° |
| C18 | C17 | C16 | O5 | 52.9° | 57.6° |
| C18 | C17 | C16 | H12 | 64.6° | 62.4° |
| C17 | C18 | C19 | H14 | 66.0° | 62.9° |
| C17 | C18 | O8 | H17 | 180.0° | 179.9° |
| C18 | C17 | O9 | H18 | 180.0° | 60.0° |
| C16 | C17 | C18 | C19 | 49.7° | 57.0° |
| C17 | C16 | C12 | O5 | 125.3° | 119.9° |
| C17 | C16 | C12 | H12 | 118.0° | 120.0° |
| C17 | C16 | C12 | C13 | 112.2° | 75.0° |
| C17 | C16 | O5 | H12 | 116.7° | 120.0° |
| C17 | C16 | O5 | C20 | 61.1° | 61.2° |
| C16 | C17 | C18 | H13 | 68.7° | 62.9° |
| C16 | C17 | O9 | H18 | 58.2° | 179.7° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H9 | 180.0° | 180.0° |
| C15 | C14 | C13 | O4 | 180.0° | 180.0° |
| C14 | C15 | O3 | H10 | 179.9° | 90.0° |
| C18 | C19 | O7 | C20 | 120.7° | 119.7° |
| C18 | C19 | O7 | H14 | 120.0° | 120.1° |
| C18 | C19 | C20 | H14 | 119.1° | 119.9° |
| C18 | C19 | C20 | O5 | 59.2° | 57.6° |
| C18 | C19 | C20 | C21 | 178.2° | 177.6° |
| C19 | C18 | C17 | H3 | 69.1° | 62.8° |
| C18 | C19 | C20 | H4 | 60.6° | 62.4° |
| C18 | C19 | O7 | H16 | 180.0° | 60.1° |
| C19 | C18 | O8 | H17 | 57.3° | 60.4° |
| C16 | C12 | C13 | C14 | 179.8° | 180.0° |
| C12 | C16 | O5 | H12 | 116.1° | 120.1° |
| C16 | C12 | C13 | O4 | 0.4° | 0.0° |
| C12 | C16 | O5 | C20 | 171.7° | 178.9° |
| C12 | C16 | C17 | H3 | 58.5° | 57.7° |
| C12 | C13 | C14 | O4 | 179.8° | 180.0° |
| C13 | C12 | C16 | O5 | 122.5° | 44.9° |
| C12 | C13 | C14 | H9 | 179.9° | 180.0° |
| C12 | C13 | O4 | H11 | 180.0° | 90.0° |
| C13 | C12 | C16 | H12 | 5.8° | 165.0° |
| O7 | C19 | C20 | H14 | 120.1° | 120.2° |
| O7 | C19 | C20 | O5 | 180.0° | 177.5° |
| O7 | C19 | C20 | C21 | 61.0° | 62.5° |
| O7 | C19 | C20 | H4 | 60.2° | 57.5° |
| O7 | C19 | C18 | H13 | 54.8° | 57.0° |
| C19 | C20 | O5 | C16 | 64.1° | 61.2° |
| C19 | C20 | O5 | C21 | 122.8° | 120.0° |
| C19 | C20 | O5 | H4 | 119.1° | 120.0° |
| C19 | C20 | C21 | H4 | 121.1° | 120.1° |
| C19 | C20 | C21 | O6 | 166.8° | 175.0° |
| C19 | C20 | C21 | H5 | 46.6° | 55.1° |
| C19 | C20 | C21 | H6 | 73.0° | 65.0° |
| C20 | C19 | C18 | H13 | 65.3° | 62.9° |
| C20 | C19 | O7 | H16 | 59.3° | 179.7° |
| C14 | C13 | O4 | H11 | 0.2° | 90.0° |
| C16 | O5 | C20 | C21 | 173.1° | 178.9° |
| O5 | C16 | C17 | H3 | 66.0° | 62.3° |
| C16 | O5 | C20 | H4 | 55.1° | 58.9° |
| O4 | C13 | C14 | H9 | 0.1° | 0.0° |
| O5 | C20 | C21 | H4 | 118.7° | 120.0° |
| O5 | C20 | C21 | O6 | 72.9° | 65.0° |
| O5 | C20 | C21 | H5 | 166.9° | 175.0° |
| O5 | C20 | C21 | H6 | 47.2° | 55.0° |
| C20 | O5 | C16 | H12 | 55.6° | 58.8° |
| O5 | C20 | C19 | H14 | 59.9° | 62.3° |
| C20 | C21 | O6 | H5 | 120.2° | 120.0° |
| C20 | C21 | O6 | H6 | 120.2° | 120.0° |
| C20 | C21 | H5 | H6 | 119.5° | 120.0° |
| C21 | C20 | C19 | H14 | 59.1° | 57.6° |
| C20 | C21 | O6 | H15 | 180.0° | 180.0° |
| O6 | C21 | C20 | H4 | 45.7° | 55.0° |
| O6 | C21 | H5 | H6 | 119.5° | 120.0° |
| H3 | C17 | C16 | H12 | 176.6° | 177.6° |
| H3 | C17 | C18 | H13 | 172.4° | 177.2° |
| H3 | C17 | O9 | H18 | 60.6° | 60.2° |
| H4 | C20 | C21 | H5 | 74.5° | 65.0° |
| H4 | C20 | C21 | H6 | 165.9° | 175.0° |
| H4 | C20 | C19 | H14 | 179.7° | 177.7° |
| H5 | C21 | O6 | H15 | 59.8° | 60.0° |
| H6 | C21 | O6 | H15 | 59.9° | 60.0° |
| H7 | C1 | C2 | H8 | 0.3° | 0.1° |
| H13 | C18 | C19 | H14 | 175.6° | 177.1° |
| H13 | C18 | O8 | H17 | 61.5° | 59.9° |
| H14 | C19 | O7 | H16 | 60.0° | 60.1° |
