ZJ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C20 | O18 | sing | 1.43Å | 1.44Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| O18 | C4 | sing | 1.36Å | 1.39Å | |
| C13 | C12 | sing | 1.53Å | 1.58Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C6 | O19 | sing | 1.36Å | 1.37Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.55Å | |
| C9 | C1 | sing | 1.51Å | 1.50Å | |
| O19 | C21 | sing | 1.43Å | 1.41Å | |
| C1 | O8 | doub | 1.21Å | 1.26Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 110.7° | 109.5° |
| C17 | C16 | H24 | 109.2° | 109.5° |
| C17 | C16 | H25 | 109.1° | 109.4° |
| C16 | C17 | H26 | 109.5° | 109.5° |
| C16 | C17 | H27 | 109.5° | 109.5° |
| C16 | C17 | H28 | 109.4° | 109.5° |
| C16 | C15 | C14 | 115.2° | 109.5° |
| C16 | C15 | H22 | 108.0° | 109.5° |
| C16 | C15 | H23 | 108.0° | 109.5° |
| C15 | C16 | H24 | 109.2° | 109.5° |
| C15 | C16 | H25 | 109.2° | 109.5° |
| C15 | C14 | C13 | 117.9° | 109.5° |
| C15 | C14 | H20 | 107.3° | 109.5° |
| C15 | C14 | H21 | 107.3° | 109.5° |
| C14 | C15 | H22 | 108.0° | 109.5° |
| C14 | C15 | H23 | 108.0° | 109.5° |
| C20 | O18 | C4 | 123.6° | 117.0° |
| O18 | C20 | H6 | 109.5° | 109.5° |
| O18 | C20 | H7 | 109.5° | 109.5° |
| O18 | C20 | H8 | 109.5° | 109.5° |
| C14 | C13 | C12 | 110.4° | 109.5° |
| C14 | C13 | H18 | 109.2° | 109.5° |
| C14 | C13 | H19 | 109.2° | 109.5° |
| C13 | C14 | H20 | 107.3° | 109.5° |
| C13 | C14 | H21 | 107.3° | 109.5° |
| O18 | C4 | C5 | 117.0° | 120.0° |
| O18 | C4 | C3 | 124.6° | 119.9° |
| C13 | C12 | C11 | 122.3° | 109.5° |
| C13 | C12 | H16 | 106.2° | 109.5° |
| C13 | C12 | H17 | 106.2° | 109.5° |
| C12 | C13 | H18 | 109.2° | 109.4° |
| C12 | C13 | H19 | 109.2° | 109.4° |
| C12 | C11 | C10 | 103.2° | 109.5° |
| C12 | C11 | H14 | 111.0° | 109.5° |
| C12 | C11 | H15 | 111.0° | 109.5° |
| C11 | C12 | H16 | 106.2° | 109.4° |
| C11 | C12 | H17 | 106.2° | 109.5° |
| C5 | C4 | C3 | 118.4° | 120.1° |
| C4 | C5 | C6 | 120.2° | 120.3° |
| C4 | C5 | H5 | 119.9° | 119.8° |
| C4 | C3 | C2 | 122.4° | 119.9° |
| C4 | C3 | H9 | 118.8° | 120.1° |
| C5 | C6 | O19 | 114.5° | 119.9° |
| C5 | C6 | C7 | 121.8° | 120.1° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C3 | C2 | C7 | 116.6° | 119.8° |
| C3 | C2 | C1 | 123.3° | 120.1° |
| C2 | C3 | H9 | 118.8° | 120.1° |
| C11 | C10 | C9 | 117.3° | 109.5° |
| C11 | C10 | H12 | 107.5° | 109.5° |
| C11 | C10 | H13 | 107.5° | 109.4° |
| C10 | C11 | H14 | 111.0° | 109.4° |
| C10 | C11 | H15 | 111.0° | 109.5° |
| C10 | C9 | C1 | 112.4° | 109.4° |
| C10 | C9 | H10 | 108.7° | 109.5° |
| C10 | C9 | H11 | 108.7° | 109.4° |
| C9 | C10 | H12 | 107.5° | 109.5° |
| C9 | C10 | H13 | 107.5° | 109.4° |
| O19 | C6 | C7 | 123.7° | 120.0° |
| C6 | O19 | C21 | 124.1° | 117.0° |
| C6 | C7 | C2 | 120.5° | 119.8° |
| C6 | C7 | H1 | 119.7° | 120.1° |
| C7 | C2 | C1 | 120.1° | 120.1° |
| C2 | C7 | H1 | 119.7° | 120.1° |
| C2 | C1 | C9 | 118.8° | 120.0° |
| C2 | C1 | O8 | 129.0° | 120.0° |
| C9 | C1 | O8 | 112.2° | 120.0° |
| C1 | C9 | H10 | 108.7° | 109.5° |
| C1 | C9 | H11 | 108.8° | 109.5° |
| O19 | C21 | H2 | 109.5° | 109.5° |
| O19 | C21 | H3 | 109.5° | 109.5° |
| O19 | C21 | H4 | 109.5° | 109.5° |
| H2 | C21 | H3 | 109.4° | 109.4° |
| H2 | C21 | H4 | 109.5° | 109.5° |
| H3 | C21 | H4 | 109.4° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.4° |
| H6 | C20 | H8 | 109.5° | 109.4° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.4° | 109.4° |
| H18 | C13 | H19 | 109.4° | 109.4° |
| H20 | C14 | H21 | 109.5° | 109.5° |
| H22 | C15 | H23 | 109.4° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.4° |
| H26 | C17 | H27 | 109.4° | 109.4° |
| H26 | C17 | H28 | 109.5° | 109.4° |
| H27 | C17 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H24 | 120.2° | 120.0° |
| C17 | C16 | C15 | H25 | 120.2° | 120.0° |
| C17 | C16 | C15 | C14 | 97.8° | 180.0° |
| C17 | C16 | C15 | H22 | 23.1° | 60.0° |
| C17 | C16 | C15 | H23 | 141.4° | 60.0° |
| C17 | C16 | H24 | H25 | 119.4° | 120.0° |
| C16 | C17 | H26 | H27 | 120.0° | 120.0° |
| C16 | C17 | H26 | H28 | 120.0° | 120.0° |
| C16 | C17 | H27 | H28 | 120.0° | 120.1° |
| C16 | C15 | C14 | H22 | 120.8° | 120.0° |
| C16 | C15 | C14 | H23 | 120.8° | 120.0° |
| C16 | C15 | C14 | C13 | 141.2° | 180.0° |
| C16 | C15 | C14 | H20 | 97.6° | 60.0° |
| C16 | C15 | C14 | H21 | 20.0° | 60.0° |
| C16 | C15 | H22 | H23 | 117.4° | 120.0° |
| C15 | C16 | H24 | H25 | 119.5° | 120.0° |
| C15 | C16 | C17 | H26 | 180.0° | 60.0° |
| C15 | C16 | C17 | H27 | 60.0° | 60.0° |
| C15 | C16 | C17 | H28 | 60.0° | 179.9° |
| C15 | C14 | C13 | H20 | 121.2° | 120.0° |
| C15 | C14 | C13 | H21 | 121.2° | 120.0° |
| C15 | C14 | C13 | C12 | 43.9° | 180.0° |
| C15 | C14 | C13 | H18 | 76.2° | 60.0° |
| C15 | C14 | C13 | H19 | 164.1° | 60.0° |
| C15 | C14 | H20 | H21 | 116.2° | 120.0° |
| C14 | C15 | H22 | H23 | 117.4° | 120.0° |
| C14 | C15 | C16 | H24 | 142.0° | 60.0° |
| C14 | C15 | C16 | H25 | 22.4° | 60.0° |
| C20 | O18 | C4 | C5 | 63.5° | 0.1° |
| C20 | O18 | C4 | C3 | 116.9° | 179.7° |
| O18 | C20 | H6 | H7 | 120.0° | 120.0° |
| O18 | C20 | H6 | H8 | 120.0° | 120.1° |
| O18 | C20 | H7 | H8 | 120.0° | 120.1° |
| C14 | C13 | C12 | H18 | 120.2° | 120.1° |
| C14 | C13 | C12 | H19 | 120.1° | 120.0° |
| C14 | C13 | C12 | C11 | 154.2° | 180.0° |
| C14 | C13 | C12 | H16 | 32.4° | 60.0° |
| C14 | C13 | C12 | H17 | 84.1° | 60.0° |
| C14 | C13 | H18 | H19 | 119.5° | 120.0° |
| C13 | C14 | H20 | H21 | 116.2° | 120.0° |
| C13 | C14 | C15 | H22 | 20.4° | 60.0° |
| C13 | C14 | C15 | H23 | 98.0° | 60.0° |
| O18 | C4 | C5 | C3 | 179.6° | 179.8° |
| O18 | C4 | C5 | C6 | 179.3° | 180.0° |
| O18 | C4 | C3 | C2 | 180.0° | 179.8° |
| O18 | C4 | C5 | H5 | 0.7° | 0.0° |
| C4 | O18 | C20 | H6 | 180.0° | 180.0° |
| C4 | O18 | C20 | H7 | 60.0° | 60.1° |
| C4 | O18 | C20 | H8 | 60.0° | 60.0° |
| O18 | C4 | C3 | H9 | 0.1° | 0.2° |
| C13 | C12 | C11 | H16 | 121.8° | 120.0° |
| C13 | C12 | C11 | H17 | 121.8° | 120.0° |
| C13 | C12 | C11 | C10 | 167.6° | 180.0° |
| C13 | C12 | C11 | H14 | 73.4° | 60.0° |
| C13 | C12 | C11 | H15 | 48.6° | 60.0° |
| C13 | C12 | H16 | H17 | 114.2° | 120.0° |
| C12 | C13 | H18 | H19 | 119.6° | 119.9° |
| C12 | C13 | C14 | H20 | 165.1° | 60.0° |
| C12 | C13 | C14 | H21 | 77.3° | 60.0° |
| C12 | C11 | C10 | H14 | 119.0° | 120.0° |
| C12 | C11 | C10 | H15 | 119.0° | 120.0° |
| C12 | C11 | C10 | C9 | 161.0° | 180.0° |
| C12 | C11 | C10 | H12 | 39.8° | 60.0° |
| C12 | C11 | C10 | H13 | 77.9° | 60.0° |
| C12 | C11 | H14 | H15 | 122.9° | 120.0° |
| C11 | C12 | H16 | H17 | 114.2° | 120.0° |
| C11 | C12 | C13 | H18 | 85.7° | 60.0° |
| C11 | C12 | C13 | H19 | 34.0° | 60.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.4° |
| C4 | C5 | C6 | O19 | 179.1° | 179.9° |
| C4 | C5 | C6 | C7 | 1.7° | 0.0° |
| C5 | C4 | C3 | H9 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.2° |
| C4 | C3 | C2 | H9 | 180.0° | 179.6° |
| C4 | C3 | C2 | C7 | 0.2° | 0.5° |
| C4 | C3 | C2 | C1 | 179.4° | 179.8° |
| C3 | C4 | C5 | H5 | 178.8° | 179.8° |
| C5 | C6 | O19 | C7 | 177.3° | 179.9° |
| C5 | C6 | C7 | C2 | 1.5° | 0.0° |
| C5 | C6 | O19 | C21 | 142.5° | 0.0° |
| C5 | C6 | C7 | H1 | 178.5° | 180.0° |
| C3 | C2 | C7 | C6 | 0.8° | 0.3° |
| C3 | C2 | C7 | C1 | 179.6° | 179.8° |
| C3 | C2 | C1 | C9 | 4.8° | 0.0° |
| C3 | C2 | C1 | O8 | 174.7° | 179.8° |
| C3 | C2 | C7 | H1 | 179.2° | 179.8° |
| C11 | C10 | C9 | H12 | 121.1° | 120.0° |
| C11 | C10 | C9 | H13 | 121.1° | 119.9° |
| C11 | C10 | C9 | C1 | 110.2° | 180.0° |
| C11 | C10 | C9 | H10 | 10.2° | 60.0° |
| C11 | C10 | C9 | H11 | 129.3° | 60.0° |
| C11 | C10 | H12 | H13 | 116.5° | 120.0° |
| C10 | C11 | H14 | H15 | 122.9° | 120.0° |
| C10 | C11 | C12 | H16 | 45.8° | 60.0° |
| C10 | C11 | C12 | H17 | 70.7° | 60.0° |
| C10 | C9 | C1 | C2 | 63.6° | 179.7° |
| C10 | C9 | C1 | H10 | 120.4° | 120.0° |
| C10 | C9 | C1 | H11 | 120.4° | 119.9° |
| C10 | C9 | C1 | O8 | 116.0° | 0.0° |
| C10 | C9 | H10 | H11 | 118.7° | 120.0° |
| C9 | C10 | H12 | H13 | 116.4° | 120.0° |
| C9 | C10 | C11 | H14 | 80.1° | 60.0° |
| C9 | C10 | C11 | H15 | 42.0° | 60.0° |
| O19 | C6 | C7 | C2 | 178.7° | 180.0° |
| O19 | C6 | C7 | H1 | 1.3° | 0.0° |
| C6 | O19 | C21 | H2 | 180.0° | 180.0° |
| C6 | O19 | C21 | H3 | 60.0° | 60.0° |
| C6 | O19 | C21 | H4 | 60.0° | 60.0° |
| O19 | C6 | C5 | H5 | 0.9° | 0.0° |
| C6 | C7 | C2 | H1 | 180.0° | 180.0° |
| C6 | C7 | C2 | C1 | 178.8° | 180.0° |
| C7 | C6 | O19 | C21 | 40.1° | 180.0° |
| C7 | C6 | C5 | H5 | 178.3° | 180.0° |
| C7 | C2 | C1 | C9 | 175.6° | 179.7° |
| C7 | C2 | C1 | O8 | 4.9° | 0.0° |
| C7 | C2 | C3 | H9 | 179.8° | 179.9° |
| C2 | C1 | C9 | O8 | 179.6° | 179.7° |
| C1 | C2 | C7 | H1 | 1.2° | 0.0° |
| C1 | C2 | C3 | H9 | 0.6° | 0.2° |
| C2 | C1 | C9 | H10 | 176.0° | 60.3° |
| C2 | C1 | C9 | H11 | 56.8° | 59.7° |
| C1 | C9 | H10 | H11 | 118.7° | 120.1° |
| C1 | C9 | C10 | H12 | 128.6° | 60.0° |
| C1 | C9 | C10 | H13 | 10.9° | 60.1° |
| O19 | C21 | H2 | H3 | 120.0° | 120.0° |
| O19 | C21 | H2 | H4 | 120.0° | 120.0° |
| O19 | C21 | H3 | H4 | 120.0° | 120.0° |
| O8 | C1 | C9 | H10 | 4.4° | 120.0° |
| O8 | C1 | C9 | H11 | 123.5° | 120.0° |
| H2 | C21 | H3 | H4 | 120.0° | 120.0° |
| H6 | C20 | H7 | H8 | 120.0° | 119.9° |
| H10 | C9 | C10 | H12 | 110.9° | 180.0° |
| H10 | C9 | C10 | H13 | 131.4° | 59.9° |
| H11 | C9 | C10 | H12 | 8.2° | 60.0° |
| H11 | C9 | C10 | H13 | 109.5° | 179.9° |
| H12 | C10 | C11 | H14 | 158.8° | 180.0° |
| H12 | C10 | C11 | H15 | 79.1° | 60.0° |
| H13 | C10 | C11 | H14 | 41.0° | 60.0° |
| H13 | C10 | C11 | H15 | 163.1° | 179.9° |
| H14 | C11 | C12 | H16 | 164.8° | 180.0° |
| H14 | C11 | C12 | H17 | 48.3° | 60.0° |
| H15 | C11 | C12 | H16 | 73.2° | 60.0° |
| H15 | C11 | C12 | H17 | 170.3° | 180.0° |
| H16 | C12 | C13 | H18 | 152.5° | 179.9° |
| H16 | C12 | C13 | H19 | 87.8° | 60.0° |
| H17 | C12 | C13 | H18 | 36.1° | 60.1° |
| H17 | C12 | C13 | H19 | 155.8° | 180.0° |
| H18 | C13 | C14 | H20 | 44.9° | 180.0° |
| H18 | C13 | C14 | H21 | 162.6° | 60.0° |
| H19 | C13 | C14 | H20 | 74.7° | 60.0° |
| H19 | C13 | C14 | H21 | 42.9° | 180.0° |
| H20 | C14 | C15 | H22 | 141.6° | 180.0° |
| H20 | C14 | C15 | H23 | 23.2° | 60.0° |
| H21 | C14 | C15 | H22 | 100.8° | 60.0° |
| H21 | C14 | C15 | H23 | 140.8° | 180.0° |
| H22 | C15 | C16 | H24 | 97.1° | 180.0° |
| H22 | C15 | C16 | H25 | 143.2° | 60.0° |
| H23 | C15 | C16 | H24 | 21.2° | 60.1° |
| H23 | C15 | C16 | H25 | 98.5° | 180.0° |
| H24 | C16 | C17 | H26 | 59.8° | 180.0° |
| H24 | C16 | C17 | H27 | 60.2° | 60.1° |
| H24 | C16 | C17 | H28 | 179.8° | 60.0° |
| H25 | C16 | C17 | H26 | 59.8° | 60.0° |
| H25 | C16 | C17 | H27 | 179.8° | 180.0° |
| H25 | C16 | C17 | H28 | 60.2° | 60.0° |
| H26 | C17 | H27 | H28 | 120.0° | 120.0° |
