JUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C29 | sing | 1.53Å | 1.51Å | |
| O2 | C1 | sing | 1.43Å | 1.42Å | |
| O2 | C3 | sing | 1.36Å | 1.40Å | |
| C29 | C26 | sing | 1.51Å | 1.51Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | N22 | sing | 1.40Å | 1.41Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.50Å | |
| N22 | C20 | sing | 1.35Å | 1.38Å | |
| C20 | C9 | sing | 1.51Å | 1.50Å | |
| C20 | O21 | doub | 1.21Å | 1.22Å | |
| C9 | N10 | sing | 1.46Å | 1.46Å | |
| N10 | C11 | sing | 1.35Å | 1.39Å | |
| O12 | C11 | doub | 1.22Å | 1.22Å | |
| C11 | C13 | sing | 1.48Å | 1.49Å | |
| C14 | C13 | sing | 1.46Å | 1.34Å | |
| C14 | N15 | doub | 1.30Å | 1.37Å | |
| C13 | C19 | doub | 1.36Å | 1.44Å | |
| N15 | C16 | sing | 1.34Å | 1.39Å | |
| C19 | C18 | sing | 1.52Å | 1.34Å | |
| C16 | C18 | sing | 1.51Å | 1.49Å | |
| C16 | O17 | doub | 1.21Å | 1.23Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N10 | H9 | sing | 0.97Å | 1.00Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| N22 | H14 | sing | 0.97Å | 1.00Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å | |
| C31 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C29 | C26 | 114.5° | 109.5° |
| C31 | C29 | C30 | 109.7° | 109.4° |
| C31 | C29 | H19 | 106.8° | 109.5° |
| C29 | C31 | H23 | 109.5° | 109.4° |
| C29 | C31 | H24 | 109.4° | 109.4° |
| C29 | C31 | H25 | 109.5° | 109.5° |
| C1 | O2 | C3 | 111.9° | 117.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.5° | 109.5° |
| O2 | C3 | C4 | 116.5° | 120.1° |
| O2 | C3 | C8 | 124.1° | 120.0° |
| C26 | C29 | C30 | 111.9° | 109.5° |
| C29 | C26 | C25 | 122.9° | 120.0° |
| C29 | C26 | C27 | 118.3° | 119.9° |
| C26 | C29 | H19 | 106.8° | 109.5° |
| C30 | C29 | H19 | 106.7° | 109.5° |
| C29 | C30 | H20 | 109.5° | 109.5° |
| C29 | C30 | H21 | 109.5° | 109.5° |
| C29 | C30 | H22 | 109.5° | 109.5° |
| C26 | C25 | C24 | 120.8° | 120.1° |
| C25 | C26 | C27 | 118.8° | 120.1° |
| C26 | C25 | H16 | 119.6° | 120.0° |
| C25 | C24 | C23 | 119.9° | 119.9° |
| C25 | C24 | H15 | 120.0° | 120.0° |
| C24 | C25 | H16 | 119.6° | 120.0° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C4 | C3 | C8 | 119.4° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C26 | C27 | C28 | 120.5° | 120.0° |
| C26 | C27 | H17 | 119.7° | 120.0° |
| C3 | C8 | C7 | 119.8° | 119.9° |
| C3 | C8 | H7 | 120.1° | 120.0° |
| C24 | C23 | C28 | 119.5° | 119.8° |
| C24 | C23 | N22 | 118.9° | 120.1° |
| C23 | C24 | H15 | 120.1° | 120.0° |
| C5 | C6 | C7 | 118.9° | 120.1° |
| C5 | C6 | C9 | 119.0° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C27 | C28 | C23 | 120.5° | 119.9° |
| C28 | C27 | H17 | 119.8° | 120.0° |
| C27 | C28 | H18 | 119.8° | 120.0° |
| C8 | C7 | C6 | 121.0° | 120.1° |
| C8 | C7 | H6 | 119.5° | 120.0° |
| C7 | C8 | H7 | 120.1° | 120.1° |
| C28 | C23 | N22 | 121.6° | 120.1° |
| C23 | C28 | H18 | 119.8° | 120.0° |
| C23 | N22 | C20 | 124.7° | 120.0° |
| C23 | N22 | H14 | 117.6° | 120.1° |
| C7 | C6 | C9 | 122.0° | 119.9° |
| C6 | C7 | H6 | 119.5° | 119.9° |
| C6 | C9 | C20 | 106.7° | 109.5° |
| C6 | C9 | N10 | 115.9° | 109.5° |
| C6 | C9 | H8 | 108.7° | 109.4° |
| N22 | C20 | C9 | 111.5° | 120.0° |
| N22 | C20 | O21 | 126.5° | 120.0° |
| C20 | N22 | H14 | 117.6° | 120.0° |
| C9 | C20 | O21 | 121.9° | 120.0° |
| C20 | C9 | N10 | 107.4° | 109.5° |
| C20 | C9 | H8 | 108.7° | 109.5° |
| C9 | N10 | C11 | 123.2° | 120.0° |
| N10 | C9 | H8 | 109.3° | 109.5° |
| C9 | N10 | H9 | 118.4° | 120.0° |
| N10 | C11 | O12 | 125.6° | 120.0° |
| N10 | C11 | C13 | 116.1° | 120.0° |
| C11 | N10 | H9 | 118.4° | 119.9° |
| O12 | C11 | C13 | 118.3° | 120.0° |
| C11 | C13 | C14 | 118.3° | 119.9° |
| C11 | C13 | C19 | 121.7° | 119.9° |
| C13 | C14 | N15 | 119.0° | 123.3° |
| C14 | C13 | C19 | 120.0° | 120.2° |
| C13 | C14 | H10 | 120.5° | 118.4° |
| C14 | N15 | C16 | 124.5° | 122.9° |
| N15 | C14 | H10 | 120.5° | 118.4° |
| C13 | C19 | C18 | 123.0° | 117.3° |
| C13 | C19 | H13 | 118.5° | 121.3° |
| N15 | C16 | C18 | 116.3° | 119.1° |
| N15 | C16 | O17 | 124.1° | 120.5° |
| C19 | C18 | C16 | 117.2° | 117.2° |
| C19 | C18 | H11 | 107.5° | 108.1° |
| C19 | C18 | H12 | 107.5° | 107.7° |
| C18 | C19 | H13 | 118.5° | 121.3° |
| C18 | C16 | O17 | 119.5° | 120.4° |
| C16 | C18 | H11 | 107.5° | 107.9° |
| C16 | C18 | H12 | 107.5° | 107.9° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H11 | C18 | H12 | 109.5° | 107.7° |
| H20 | C30 | H21 | 109.4° | 109.5° |
| H20 | C30 | H22 | 109.5° | 109.5° |
| H21 | C30 | H22 | 109.5° | 109.4° |
| H23 | C31 | H24 | 109.5° | 109.5° |
| H23 | C31 | H25 | 109.5° | 109.5° |
| H24 | C31 | H25 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C29 | C26 | C30 | 125.5° | 120.0° |
| C31 | C29 | C26 | H19 | 118.0° | 120.0° |
| C31 | C29 | C30 | H19 | 115.4° | 120.0° |
| C31 | C29 | C26 | C25 | 3.4° | 120.0° |
| C31 | C29 | C26 | C27 | 177.9° | 60.0° |
| C31 | C29 | C30 | H20 | 180.0° | 60.0° |
| C31 | C29 | C30 | H21 | 60.0° | 60.0° |
| C31 | C29 | C30 | H22 | 60.0° | 180.0° |
| C29 | C31 | H23 | H24 | 120.0° | 119.9° |
| C29 | C31 | H23 | H25 | 120.0° | 120.0° |
| C29 | C31 | H24 | H25 | 120.0° | 120.0° |
| C1 | O2 | C3 | C4 | 159.0° | 0.3° |
| C1 | O2 | C3 | C8 | 22.5° | 180.0° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| O2 | C3 | C4 | C8 | 178.6° | 179.7° |
| O2 | C3 | C4 | C5 | 179.4° | 180.0° |
| O2 | C3 | C8 | C7 | 179.1° | 179.7° |
| C3 | O2 | C1 | H1 | 180.0° | 59.9° |
| C3 | O2 | C1 | H2 | 60.0° | 60.0° |
| C3 | O2 | C1 | H3 | 60.0° | 180.0° |
| O2 | C3 | C4 | H4 | 0.6° | 0.0° |
| O2 | C3 | C8 | H7 | 0.9° | 0.1° |
| C26 | C29 | C30 | H19 | 116.5° | 120.0° |
| C29 | C26 | C25 | C27 | 178.6° | 180.0° |
| C29 | C26 | C25 | C24 | 178.6° | 180.0° |
| C29 | C26 | C27 | C28 | 179.6° | 180.0° |
| C29 | C26 | C25 | H16 | 1.3° | 0.0° |
| C29 | C26 | C27 | H17 | 0.4° | 0.0° |
| C26 | C29 | C30 | H20 | 51.9° | 60.0° |
| C26 | C29 | C30 | H21 | 171.9° | 180.0° |
| C26 | C29 | C30 | H22 | 68.1° | 60.0° |
| C26 | C29 | C31 | H23 | 180.0° | 60.0° |
| C26 | C29 | C31 | H24 | 60.0° | 180.0° |
| C26 | C29 | C31 | H25 | 60.0° | 60.0° |
| C30 | C29 | C26 | C25 | 128.9° | 120.0° |
| C30 | C29 | C26 | C27 | 52.4° | 60.0° |
| C29 | C30 | H20 | H21 | 120.0° | 120.0° |
| C29 | C30 | H20 | H22 | 120.0° | 120.0° |
| C29 | C30 | H21 | H22 | 120.0° | 120.0° |
| C30 | C29 | C31 | H23 | 53.3° | 180.0° |
| C30 | C29 | C31 | H24 | 173.4° | 60.0° |
| C30 | C29 | C31 | H25 | 66.7° | 60.0° |
| C26 | C25 | C24 | H16 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C25 | C26 | C27 | C28 | 0.9° | 0.0° |
| C26 | C25 | C24 | H15 | 179.9° | 179.9° |
| C25 | C26 | C27 | H17 | 179.1° | 179.9° |
| C25 | C26 | C29 | H19 | 114.6° | 0.0° |
| C24 | C25 | C26 | C27 | 0.0° | 0.0° |
| C25 | C24 | C23 | H15 | 180.0° | 179.9° |
| C25 | C24 | C23 | C28 | 0.6° | 0.0° |
| C25 | C24 | C23 | N22 | 178.6° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C8 | C7 | 0.7° | 0.5° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C8 | H7 | 179.3° | 179.8° |
| C5 | C4 | C3 | C8 | 0.8° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.0° |
| C4 | C5 | C6 | C9 | 178.4° | 180.0° |
| C26 | C27 | C28 | H17 | 180.0° | 180.0° |
| C26 | C27 | C28 | C23 | 1.7° | 0.0° |
| C27 | C26 | C25 | H16 | 180.0° | 180.0° |
| C26 | C27 | C28 | H18 | 178.3° | 179.7° |
| C27 | C26 | C29 | H19 | 64.1° | 180.0° |
| C3 | C8 | C7 | H7 | 180.0° | 179.7° |
| C3 | C8 | C7 | C6 | 0.2° | 0.5° |
| C8 | C3 | C4 | H4 | 179.2° | 179.8° |
| C3 | C8 | C7 | H6 | 179.7° | 179.6° |
| C24 | C23 | C28 | C27 | 1.6° | 0.0° |
| C24 | C23 | C28 | N22 | 177.9° | 179.7° |
| C24 | C23 | N22 | C20 | 152.1° | 147.0° |
| C24 | C23 | N22 | H14 | 27.9° | 33.0° |
| C23 | C24 | C25 | H16 | 179.9° | 180.0° |
| C24 | C23 | C28 | H18 | 178.4° | 179.7° |
| C5 | C6 | C7 | C8 | 1.0° | 0.3° |
| C5 | C6 | C7 | C9 | 177.5° | 180.0° |
| C5 | C6 | C9 | C20 | 93.1° | 100.0° |
| C5 | C6 | C9 | N10 | 147.4° | 140.0° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| C5 | C6 | C7 | H6 | 179.0° | 179.9° |
| C5 | C6 | C9 | H8 | 23.9° | 20.0° |
| C27 | C28 | C23 | H18 | 180.0° | 179.7° |
| C27 | C28 | C23 | N22 | 179.5° | 179.7° |
| C8 | C7 | C6 | H6 | 180.0° | 179.8° |
| C8 | C7 | C6 | C9 | 178.4° | 179.7° |
| C28 | C23 | N22 | C20 | 30.0° | 33.3° |
| C28 | C23 | N22 | H14 | 150.0° | 146.7° |
| C28 | C23 | C24 | H15 | 179.4° | 179.9° |
| C23 | C28 | C27 | H17 | 178.3° | 179.9° |
| C23 | N22 | C20 | H14 | 180.0° | 180.0° |
| C23 | N22 | C20 | C9 | 161.6° | 174.7° |
| C23 | N22 | C20 | O21 | 17.2° | 5.2° |
| N22 | C23 | C24 | H15 | 1.4° | 0.3° |
| N22 | C23 | C28 | H18 | 0.5° | 0.0° |
| C7 | C6 | C9 | C20 | 84.4° | 80.0° |
| C7 | C6 | C9 | N10 | 35.1° | 40.0° |
| C7 | C6 | C5 | H5 | 179.2° | 180.0° |
| C6 | C7 | C8 | H7 | 179.8° | 179.8° |
| C7 | C6 | C9 | H8 | 158.6° | 160.0° |
| C6 | C9 | C20 | N22 | 100.4° | 60.0° |
| C6 | C9 | C20 | N10 | 124.8° | 120.0° |
| C6 | C9 | C20 | H8 | 117.1° | 120.0° |
| C6 | C9 | C20 | O21 | 78.4° | 120.1° |
| C6 | C9 | N10 | H8 | 123.2° | 120.0° |
| C6 | C9 | N10 | C11 | 171.3° | 85.0° |
| C9 | C6 | C5 | H5 | 1.6° | 0.0° |
| C9 | C6 | C7 | H6 | 1.5° | 0.1° |
| C6 | C9 | N10 | H9 | 8.7° | 95.0° |
| N22 | C20 | C9 | O21 | 178.9° | 179.9° |
| N22 | C20 | C9 | N10 | 134.8° | 180.0° |
| N22 | C20 | C9 | H8 | 16.7° | 60.0° |
| C20 | C9 | N10 | H8 | 117.7° | 120.0° |
| C20 | C9 | N10 | C11 | 52.2° | 155.0° |
| C20 | C9 | N10 | H9 | 127.8° | 25.0° |
| C9 | C20 | N22 | H14 | 18.4° | 5.3° |
| O21 | C20 | C9 | N10 | 46.4° | 0.0° |
| O21 | C20 | C9 | H8 | 164.5° | 120.0° |
| O21 | C20 | N22 | H14 | 162.8° | 174.8° |
| C9 | N10 | C11 | H9 | 180.0° | 180.0° |
| C9 | N10 | C11 | O12 | 10.8° | 0.0° |
| C9 | N10 | C11 | C13 | 166.9° | 180.0° |
| N10 | C11 | O12 | C13 | 177.7° | 180.0° |
| N10 | C11 | C13 | C14 | 34.8° | 0.3° |
| N10 | C11 | C13 | C19 | 147.5° | 180.0° |
| C11 | N10 | C9 | H8 | 65.5° | 35.0° |
| O12 | C11 | C13 | C14 | 143.2° | 179.7° |
| O12 | C11 | C13 | C19 | 34.5° | 0.0° |
| O12 | C11 | N10 | H9 | 169.1° | 179.9° |
| C11 | C13 | C14 | C19 | 177.7° | 179.7° |
| C11 | C13 | C14 | N15 | 178.7° | 179.9° |
| C11 | C13 | C19 | C18 | 177.8° | 179.8° |
| C13 | C11 | N10 | H9 | 13.1° | 0.0° |
| C11 | C13 | C14 | H10 | 1.3° | 0.0° |
| C11 | C13 | C19 | H13 | 2.2° | 0.1° |
| C13 | C14 | N15 | H10 | 180.0° | 179.9° |
| C13 | C14 | N15 | C16 | 1.4° | 0.1° |
| C14 | C13 | C19 | C18 | 0.1° | 0.5° |
| C14 | C13 | C19 | H13 | 179.8° | 179.8° |
| N15 | C14 | C13 | C19 | 0.9° | 0.2° |
| C14 | N15 | C16 | C18 | 0.9° | 0.1° |
| C14 | N15 | C16 | O17 | 179.3° | 180.0° |
| C13 | C19 | C18 | H13 | 180.0° | 179.7° |
| C13 | C19 | C18 | C16 | 0.3° | 0.5° |
| C19 | C13 | C14 | H10 | 179.0° | 179.7° |
| C13 | C19 | C18 | H11 | 120.8° | 121.6° |
| C13 | C19 | C18 | H12 | 121.4° | 122.3° |
| N15 | C16 | C18 | C19 | 0.1° | 0.2° |
| N15 | C16 | C18 | O17 | 179.8° | 180.0° |
| C16 | N15 | C14 | H10 | 178.6° | 180.0° |
| N15 | C16 | C18 | H11 | 121.2° | 121.9° |
| N15 | C16 | C18 | H12 | 121.0° | 121.9° |
| C19 | C18 | C16 | H11 | 121.1° | 122.2° |
| C19 | C18 | C16 | H12 | 121.1° | 121.7° |
| C19 | C18 | C16 | O17 | 179.9° | 179.8° |
| C19 | C18 | H11 | H12 | 116.5° | 116.1° |
| C16 | C18 | H11 | H12 | 116.5° | 116.3° |
| C16 | C18 | C19 | H13 | 179.8° | 179.8° |
| O17 | C16 | C18 | H11 | 59.0° | 58.1° |
| O17 | C16 | C18 | H12 | 58.8° | 58.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H6 | C7 | C8 | H7 | 0.2° | 0.0° |
| H8 | C9 | N10 | H9 | 114.5° | 145.0° |
| H11 | C18 | C19 | H13 | 59.1° | 58.1° |
| H12 | C18 | C19 | H13 | 58.6° | 58.0° |
| H15 | C24 | C25 | H16 | 0.1° | 0.0° |
| H17 | C27 | C28 | H18 | 1.7° | 0.4° |
| H19 | C29 | C30 | H20 | 64.6° | 180.0° |
| H19 | C29 | C30 | H21 | 55.4° | 60.0° |
| H19 | C29 | C30 | H22 | 175.3° | 60.0° |
| H19 | C29 | C31 | H23 | 62.0° | 60.0° |
| H19 | C29 | C31 | H24 | 58.0° | 60.0° |
| H19 | C29 | C31 | H25 | 178.0° | 180.0° |
| H20 | C30 | H21 | H22 | 120.0° | 120.0° |
| H23 | C31 | H24 | H25 | 120.0° | 120.1° |
