JU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C13 | sing | 1.36Å | 1.36Å | |
| C20 | C18 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.31Å | 1.32Å | |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | O6 | sing | 1.36Å | 1.37Å | |
| C10 | C8 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.36Å | 1.34Å | |
| C8 | C9 | sing | 1.48Å | 1.47Å | |
| C7 | O1 | sing | 1.33Å | 1.35Å | |
| O2 | C9 | doub | 1.22Å | 1.25Å | |
| C9 | C6 | sing | 1.47Å | 1.45Å | |
| O1 | C5 | sing | 1.35Å | 1.38Å | |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| O3 | C1 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | O4 | sing | 1.36Å | 1.35Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| O5 | H17 | sing | 0.97Å | 0.95Å | |
| O6 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C13 | C14 | 118.5° | 119.9° |
| O5 | C13 | C12 | 120.5° | 119.9° |
| C13 | O5 | H17 | 109.5° | 114.0° |
| C20 | C18 | C17 | 122.4° | 120.0° |
| C20 | C18 | C19 | 115.2° | 120.0° |
| C18 | C20 | H12 | 109.5° | 109.5° |
| C18 | C20 | H13 | 109.5° | 109.5° |
| C18 | C20 | H14 | 109.5° | 109.4° |
| C14 | C13 | C12 | 121.0° | 120.2° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C13 | C14 | H2 | 120.0° | 119.9° |
| C13 | C12 | C16 | 120.9° | 120.0° |
| C13 | C12 | C11 | 118.2° | 120.0° |
| C18 | C17 | C16 | 126.6° | 120.0° |
| C17 | C18 | C19 | 122.4° | 120.0° |
| C18 | C17 | H7 | 116.7° | 120.0° |
| C17 | C16 | C12 | 114.8° | 109.5° |
| C17 | C16 | H5 | 108.1° | 109.4° |
| C17 | C16 | H6 | 108.1° | 109.4° |
| C16 | C17 | H7 | 116.7° | 120.0° |
| C18 | C19 | H8 | 109.5° | 109.5° |
| C18 | C19 | H9 | 109.5° | 109.4° |
| C18 | C19 | H10 | 109.5° | 109.5° |
| C14 | C15 | C10 | 121.4° | 120.0° |
| C15 | C14 | H2 | 120.0° | 119.9° |
| C14 | C15 | H4 | 119.3° | 120.0° |
| C16 | C12 | C11 | 120.9° | 120.0° |
| C12 | C16 | H5 | 108.1° | 109.5° |
| C12 | C16 | H6 | 108.1° | 109.5° |
| C12 | C11 | C10 | 121.4° | 119.8° |
| C12 | C11 | O6 | 117.6° | 120.1° |
| C15 | C10 | C11 | 117.9° | 119.8° |
| C15 | C10 | C8 | 117.6° | 120.1° |
| C10 | C15 | H4 | 119.3° | 120.0° |
| C10 | C11 | O6 | 120.9° | 120.1° |
| C11 | C10 | C8 | 124.1° | 120.1° |
| C11 | O6 | H18 | 109.5° | 114.0° |
| C10 | C8 | C7 | 119.1° | 121.0° |
| C10 | C8 | C9 | 121.9° | 120.9° |
| C7 | C8 | C9 | 118.5° | 118.1° |
| C8 | C7 | O1 | 126.0° | 123.1° |
| C8 | C7 | H3 | 117.0° | 118.4° |
| C8 | C9 | O2 | 123.2° | 122.1° |
| C8 | C9 | C6 | 115.3° | 115.8° |
| C7 | O1 | C5 | 118.4° | 121.3° |
| O1 | C7 | H3 | 117.0° | 118.5° |
| O2 | C9 | C6 | 121.5° | 122.1° |
| C9 | C6 | C5 | 121.0° | 118.1° |
| C9 | C6 | C1 | 121.3° | 121.4° |
| O1 | C5 | C6 | 120.7° | 120.5° |
| O1 | C5 | C4 | 116.2° | 120.5° |
| C5 | C6 | C1 | 117.7° | 120.5° |
| C6 | C5 | C4 | 123.1° | 119.0° |
| C6 | C1 | O3 | 119.4° | 120.3° |
| C6 | C1 | C2 | 120.5° | 119.4° |
| C5 | C4 | C3 | 117.5° | 120.2° |
| C5 | C4 | H1 | 121.3° | 119.9° |
| O3 | C1 | C2 | 120.0° | 120.3° |
| C1 | O3 | H15 | 109.5° | 114.0° |
| C1 | C2 | C3 | 119.5° | 120.1° |
| C1 | C2 | H11 | 120.2° | 120.0° |
| C4 | C3 | C2 | 121.6° | 120.7° |
| C4 | C3 | O4 | 119.5° | 119.6° |
| C3 | C4 | H1 | 121.2° | 119.9° |
| C2 | C3 | O4 | 118.9° | 119.6° |
| C3 | C2 | H11 | 120.2° | 119.9° |
| C3 | O4 | H16 | 109.5° | 114.0° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.4° |
| H8 | C19 | H10 | 109.4° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.4° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H12 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C13 | C14 | C12 | 179.7° | 179.9° |
| O5 | C13 | C14 | C15 | 179.8° | 180.0° |
| O5 | C13 | C12 | C16 | 1.3° | 0.3° |
| O5 | C13 | C12 | C11 | 180.0° | 179.5° |
| O5 | C13 | C14 | H2 | 0.2° | 0.3° |
| C20 | C18 | C17 | C19 | 178.6° | 180.0° |
| C20 | C18 | C17 | C16 | 168.9° | 173.8° |
| C20 | C18 | C17 | H7 | 11.2° | 6.2° |
| C20 | C18 | C19 | H8 | 180.0° | 95.7° |
| C20 | C18 | C19 | H9 | 60.0° | 24.3° |
| C20 | C18 | C19 | H10 | 60.0° | 144.3° |
| C18 | C20 | H12 | H13 | 120.0° | 120.0° |
| C18 | C20 | H12 | H14 | 120.0° | 120.0° |
| C18 | C20 | H13 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H2 | 180.0° | 179.7° |
| C14 | C13 | C12 | C16 | 179.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.3° | 0.6° |
| C13 | C14 | C15 | C10 | 2.0° | 0.3° |
| C13 | C14 | C15 | H4 | 178.0° | 179.7° |
| C14 | C13 | O5 | H17 | 180.0° | 89.9° |
| C13 | C12 | C16 | C17 | 87.4° | 89.1° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C16 | C11 | 178.7° | 179.2° |
| C13 | C12 | C11 | C10 | 2.5° | 0.8° |
| C13 | C12 | C11 | O6 | 179.9° | 179.2° |
| C12 | C13 | C14 | H2 | 180.0° | 179.7° |
| C13 | C12 | C16 | H5 | 33.4° | 30.8° |
| C13 | C12 | C16 | H6 | 151.8° | 150.9° |
| C12 | C13 | O5 | H17 | 0.3° | 90.0° |
| C18 | C17 | C16 | H7 | 180.0° | 180.0° |
| C18 | C17 | C16 | C12 | 143.2° | 126.2° |
| C18 | C17 | C16 | H5 | 96.0° | 6.2° |
| C18 | C17 | C16 | H6 | 22.4° | 113.8° |
| C17 | C18 | C19 | H8 | 1.3° | 84.3° |
| C17 | C18 | C19 | H9 | 118.7° | 155.7° |
| C17 | C18 | C19 | H10 | 121.3° | 35.7° |
| C17 | C18 | C20 | H12 | 180.0° | 60.0° |
| C17 | C18 | C20 | H13 | 60.0° | 180.0° |
| C17 | C18 | C20 | H14 | 60.0° | 60.0° |
| C16 | C17 | C18 | C19 | 9.7° | 6.2° |
| C17 | C16 | C12 | H5 | 120.8° | 120.0° |
| C17 | C16 | C12 | H6 | 120.8° | 120.0° |
| C17 | C16 | C12 | C11 | 93.9° | 90.0° |
| C17 | C16 | H5 | H6 | 117.5° | 119.9° |
| C19 | C18 | C17 | H7 | 170.2° | 173.8° |
| C18 | C19 | H8 | H9 | 120.0° | 120.0° |
| C18 | C19 | H8 | H10 | 120.0° | 120.1° |
| C18 | C19 | H9 | H10 | 120.0° | 120.0° |
| C19 | C18 | C20 | H12 | 1.3° | 120.0° |
| C19 | C18 | C20 | H13 | 118.7° | 0.0° |
| C19 | C18 | C20 | H14 | 121.3° | 120.0° |
| C14 | C15 | C10 | H4 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 4.1° | 0.0° |
| C14 | C15 | C10 | C8 | 177.1° | 179.4° |
| C16 | C12 | C11 | C10 | 178.8° | 180.0° |
| C16 | C12 | C11 | O6 | 1.2° | 0.0° |
| C12 | C16 | H5 | H6 | 117.6° | 120.1° |
| C12 | C16 | C17 | H7 | 36.8° | 53.8° |
| C12 | C11 | C10 | C15 | 4.4° | 0.6° |
| C12 | C11 | C10 | O6 | 177.5° | 180.0° |
| C12 | C11 | C10 | C8 | 176.8° | 180.0° |
| C11 | C12 | C16 | H5 | 145.3° | 150.0° |
| C11 | C12 | C16 | H6 | 26.9° | 29.9° |
| C12 | C11 | O6 | H18 | 143.1° | 90.0° |
| C15 | C10 | C11 | C8 | 172.5° | 179.4° |
| C15 | C10 | C11 | O6 | 178.1° | 179.5° |
| C15 | C10 | C8 | C7 | 34.8° | 104.4° |
| C15 | C10 | C8 | C9 | 136.8° | 75.6° |
| C10 | C15 | C14 | H2 | 178.0° | 180.0° |
| C11 | C10 | C8 | C7 | 152.7° | 75.0° |
| C11 | C10 | C8 | C9 | 35.7° | 105.0° |
| C11 | C10 | C15 | H4 | 175.9° | 180.0° |
| C10 | C11 | O6 | H18 | 39.3° | 90.0° |
| O6 | C11 | C10 | C8 | 5.7° | 0.0° |
| C10 | C8 | C7 | C9 | 171.8° | 180.0° |
| C10 | C8 | C7 | O1 | 175.6° | 179.2° |
| C10 | C8 | C9 | O2 | 7.3° | 12.8° |
| C10 | C8 | C9 | C6 | 174.6° | 167.2° |
| C10 | C8 | C7 | H3 | 4.4° | 0.9° |
| C8 | C10 | C15 | H4 | 3.0° | 0.6° |
| C8 | C7 | O1 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | O2 | 178.9° | 167.2° |
| C7 | C8 | C9 | C6 | 3.0° | 12.7° |
| C8 | C7 | O1 | C5 | 2.3° | 15.9° |
| C9 | C8 | C7 | O1 | 3.7° | 0.8° |
| C8 | C9 | O2 | C6 | 178.0° | 179.9° |
| C8 | C9 | C6 | C5 | 1.2° | 12.3° |
| C8 | C9 | C6 | C1 | 178.9° | 167.4° |
| C9 | C8 | C7 | H3 | 176.3° | 179.1° |
| C7 | O1 | C5 | C6 | 0.3° | 16.0° |
| C7 | O1 | C5 | C4 | 179.5° | 164.4° |
| O2 | C9 | C6 | C5 | 179.4° | 167.6° |
| O2 | C9 | C6 | C1 | 0.7° | 12.7° |
| C9 | C6 | C5 | O1 | 0.1° | 1.4° |
| C9 | C6 | C5 | C1 | 179.9° | 179.7° |
| C9 | C6 | C5 | C4 | 179.9° | 179.0° |
| C9 | C6 | C1 | O3 | 1.0° | 0.9° |
| C9 | C6 | C1 | C2 | 178.8° | 178.8° |
| O1 | C5 | C6 | C4 | 179.8° | 179.6° |
| O1 | C5 | C6 | C1 | 179.8° | 178.9° |
| O1 | C5 | C4 | C3 | 178.7° | 179.2° |
| O1 | C5 | C4 | H1 | 1.2° | 0.5° |
| C5 | O1 | C7 | H3 | 177.7° | 164.0° |
| C5 | C6 | C1 | O3 | 178.9° | 179.4° |
| C5 | C6 | C1 | C2 | 1.0° | 0.9° |
| C6 | C5 | C4 | C3 | 1.1° | 0.4° |
| C6 | C5 | C4 | H1 | 178.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.8° |
| C6 | C1 | O3 | C2 | 177.8° | 179.8° |
| C6 | C1 | C2 | C3 | 1.0° | 0.6° |
| C6 | C1 | C2 | H11 | 179.0° | 179.9° |
| C6 | C1 | O3 | H15 | 1.3° | 90.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 1.2° | 0.2° |
| C5 | C4 | C3 | O4 | 179.3° | 179.8° |
| O3 | C1 | C2 | C3 | 178.8° | 179.6° |
| O3 | C1 | C2 | H11 | 1.2° | 0.1° |
| C1 | C2 | C3 | C4 | 0.2° | 0.3° |
| C1 | C2 | C3 | H11 | 180.0° | 179.5° |
| C1 | C2 | C3 | O4 | 179.7° | 179.7° |
| C2 | C1 | O3 | H15 | 179.1° | 90.2° |
| C4 | C3 | C2 | O4 | 179.5° | 180.0° |
| C4 | C3 | C2 | H11 | 179.8° | 179.8° |
| C4 | C3 | O4 | H16 | 180.0° | 90.0° |
| C2 | C3 | C4 | H1 | 178.9° | 179.9° |
| C2 | C3 | O4 | H16 | 0.4° | 90.1° |
| O4 | C3 | C4 | H1 | 0.7° | 0.1° |
| O4 | C3 | C2 | H11 | 0.3° | 0.2° |
| H2 | C14 | C15 | H4 | 2.0° | 0.0° |
| H5 | C16 | C17 | H7 | 84.0° | 173.8° |
| H6 | C16 | C17 | H7 | 157.6° | 66.3° |
| H8 | C19 | H9 | H10 | 120.0° | 120.0° |
| H12 | C20 | H13 | H14 | 120.0° | 120.0° |
