J35
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C19 | doub | 1.21Å | 1.25Å | |
| O2 | C19 | sing | 1.34Å | 1.25Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C17 | sing | 1.53Å | 1.54Å | |
| C22 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | C21 | sing | 1.53Å | 1.52Å | |
| C17 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O4 | sing | 1.36Å | 1.38Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | O4 | sing | 1.43Å | 1.43Å | |
| C9 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.35Å | 1.34Å | |
| C4 | O1 | doub | 1.22Å | 1.22Å | |
| C4 | C1 | sing | 1.48Å | 1.50Å | |
| C3 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| F2 | C16 | sing | 1.40Å | 1.32Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | F1 | sing | 1.40Å | 1.32Å | |
| C16 | F3 | sing | 1.40Å | 1.33Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| C3 | H21 | sing | 1.08Å | 1.08Å | |
| C5 | H22 | sing | 1.08Å | 1.08Å | |
| C2 | H23 | sing | 1.08Å | 1.08Å | |
| C7 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C19 | O2 | 119.5° | 120.0° |
| O3 | C19 | C20 | 119.7° | 120.0° |
| O2 | C19 | C20 | 120.8° | 120.1° |
| C19 | O2 | H1 | 109.5° | 117.0° |
| C19 | C20 | C21 | 112.1° | 109.5° |
| C19 | C20 | C17 | 113.7° | 109.5° |
| C19 | C20 | H2 | 108.0° | 109.4° |
| C21 | C20 | C17 | 107.1° | 109.5° |
| C20 | C21 | C18 | 112.5° | 109.5° |
| C21 | C20 | H2 | 107.9° | 109.5° |
| C20 | C21 | H3 | 108.7° | 109.5° |
| C20 | C21 | H4 | 108.7° | 109.5° |
| C20 | C17 | C15 | 110.9° | 109.5° |
| C17 | C20 | H2 | 107.8° | 109.5° |
| C20 | C17 | H10 | 109.1° | 109.5° |
| C20 | C17 | H11 | 109.1° | 109.4° |
| C22 | C18 | C21 | 110.1° | 109.4° |
| C22 | C18 | H5 | 109.3° | 109.4° |
| C22 | C18 | H6 | 109.3° | 109.4° |
| C18 | C22 | H7 | 109.5° | 109.4° |
| C18 | C22 | H8 | 109.5° | 109.4° |
| C18 | C22 | H9 | 109.5° | 109.4° |
| C18 | C21 | H3 | 108.7° | 109.5° |
| C18 | C21 | H4 | 108.7° | 109.5° |
| C21 | C18 | H5 | 109.3° | 109.5° |
| C21 | C18 | H6 | 109.3° | 109.5° |
| C17 | C15 | C14 | 117.0° | 119.9° |
| C17 | C15 | C12 | 124.1° | 120.0° |
| C15 | C17 | H10 | 109.1° | 109.5° |
| C15 | C17 | H11 | 109.1° | 109.5° |
| C15 | C14 | C13 | 121.1° | 120.1° |
| C14 | C15 | C12 | 118.9° | 120.1° |
| C15 | C14 | H12 | 119.4° | 120.0° |
| C14 | C13 | C11 | 120.5° | 119.9° |
| C13 | C14 | H12 | 119.5° | 120.0° |
| C14 | C13 | H13 | 119.8° | 120.1° |
| C15 | C12 | C10 | 120.1° | 120.1° |
| C15 | C12 | H17 | 119.9° | 119.9° |
| C13 | C11 | C10 | 119.5° | 119.9° |
| C13 | C11 | O4 | 119.0° | 120.1° |
| C11 | C13 | H13 | 119.8° | 120.0° |
| C12 | C10 | C11 | 119.9° | 119.9° |
| C12 | C10 | C9 | 121.5° | 120.0° |
| C10 | C12 | H17 | 120.0° | 120.0° |
| C10 | C11 | O4 | 121.4° | 120.0° |
| C11 | C10 | C9 | 118.5° | 120.0° |
| C11 | O4 | C8 | 121.4° | 117.0° |
| C10 | C9 | N1 | 109.2° | 109.5° |
| C10 | C9 | H18 | 109.5° | 109.5° |
| C10 | C9 | H19 | 109.5° | 109.4° |
| O4 | C8 | H14 | 109.5° | 109.5° |
| O4 | C8 | H15 | 109.5° | 109.5° |
| O4 | C8 | H16 | 109.5° | 109.5° |
| C9 | N1 | C4 | 132.0° | 120.0° |
| N1 | C9 | H18 | 109.5° | 109.4° |
| N1 | C9 | H19 | 109.5° | 109.5° |
| C9 | N1 | H20 | 114.0° | 120.0° |
| N1 | C4 | O1 | 123.0° | 120.0° |
| N1 | C4 | C1 | 118.1° | 120.0° |
| C4 | N1 | H20 | 114.0° | 120.0° |
| O1 | C4 | C1 | 118.9° | 120.1° |
| C4 | C1 | C3 | 119.4° | 120.2° |
| C4 | C1 | C2 | 121.0° | 120.1° |
| C1 | C3 | C5 | 120.4° | 119.9° |
| C3 | C1 | C2 | 119.6° | 119.7° |
| C1 | C3 | H21 | 119.8° | 120.1° |
| C3 | C5 | C6 | 120.1° | 120.2° |
| C5 | C3 | H21 | 119.8° | 120.1° |
| C3 | C5 | H22 | 119.9° | 120.0° |
| C1 | C2 | C7 | 120.0° | 119.8° |
| C1 | C2 | H23 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.4° | 120.2° |
| C5 | C6 | C16 | 119.3° | 119.9° |
| C6 | C5 | H22 | 119.9° | 119.9° |
| F2 | C16 | C6 | 109.1° | 109.5° |
| F2 | C16 | F1 | 108.6° | 109.4° |
| F2 | C16 | F3 | 108.9° | 109.4° |
| C2 | C7 | C6 | 120.4° | 120.2° |
| C7 | C2 | H23 | 120.0° | 120.1° |
| C2 | C7 | H24 | 119.8° | 119.9° |
| C7 | C6 | C16 | 121.3° | 119.9° |
| C6 | C7 | H24 | 119.8° | 119.9° |
| C6 | C16 | F1 | 108.9° | 109.5° |
| C6 | C16 | F3 | 111.3° | 109.5° |
| F1 | C16 | F3 | 109.9° | 109.5° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H5 | C18 | H6 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.4° | 109.5° |
| H7 | C22 | H9 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.4° | 109.4° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H14 | C8 | H16 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.4° |
| H18 | C9 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C19 | O2 | C20 | 179.0° | 180.0° |
| O3 | C19 | C20 | C21 | 138.7° | 0.0° |
| O3 | C19 | C20 | C17 | 99.7° | 120.1° |
| O3 | C19 | O2 | H1 | 0.0° | 0.0° |
| O3 | C19 | C20 | H2 | 19.9° | 120.0° |
| O2 | C19 | C20 | C21 | 40.3° | 180.0° |
| O2 | C19 | C20 | C17 | 81.4° | 60.0° |
| O2 | C19 | C20 | H2 | 159.1° | 60.0° |
| C19 | C20 | C21 | C17 | 125.3° | 120.0° |
| C19 | C20 | C21 | H2 | 118.8° | 120.0° |
| C19 | C20 | C17 | H2 | 119.7° | 119.9° |
| C19 | C20 | C21 | C18 | 77.5° | 65.0° |
| C19 | C20 | C17 | C15 | 145.2° | 65.0° |
| C20 | C19 | O2 | H1 | 179.0° | 180.0° |
| C19 | C20 | C21 | H3 | 43.0° | 55.0° |
| C19 | C20 | C21 | H4 | 162.1° | 175.0° |
| C19 | C20 | C17 | H10 | 94.5° | 175.0° |
| C19 | C20 | C17 | H11 | 25.0° | 55.1° |
| C21 | C20 | C17 | H2 | 115.9° | 120.0° |
| C20 | C21 | C18 | C22 | 141.3° | 180.0° |
| C20 | C21 | C18 | H3 | 120.4° | 120.0° |
| C20 | C21 | C18 | H4 | 120.4° | 120.0° |
| C21 | C20 | C17 | C15 | 90.4° | 175.0° |
| C20 | C21 | H3 | H4 | 118.6° | 120.0° |
| C20 | C21 | C18 | H5 | 21.2° | 60.0° |
| C20 | C21 | C18 | H6 | 98.7° | 60.0° |
| C21 | C20 | C17 | H10 | 29.8° | 55.0° |
| C21 | C20 | C17 | H11 | 149.3° | 65.0° |
| C17 | C20 | C21 | C18 | 157.2° | 175.0° |
| C20 | C17 | C15 | H10 | 120.2° | 120.0° |
| C20 | C17 | C15 | H11 | 120.2° | 120.0° |
| C20 | C17 | C15 | C14 | 67.5° | 89.7° |
| C20 | C17 | C15 | C12 | 112.9° | 90.0° |
| C17 | C20 | C21 | H3 | 82.4° | 65.0° |
| C17 | C20 | C21 | H4 | 36.7° | 55.0° |
| C20 | C17 | H10 | H11 | 119.3° | 119.9° |
| C22 | C18 | C21 | H5 | 120.1° | 120.0° |
| C22 | C18 | C21 | H6 | 120.1° | 119.9° |
| C22 | C18 | C21 | H3 | 20.8° | 60.0° |
| C22 | C18 | C21 | H4 | 98.3° | 60.0° |
| C22 | C18 | H5 | H6 | 119.7° | 119.9° |
| C18 | C22 | H7 | H8 | 120.0° | 120.0° |
| C18 | C22 | H7 | H9 | 120.0° | 120.0° |
| C18 | C22 | H8 | H9 | 120.0° | 119.9° |
| C18 | C21 | C20 | H2 | 41.3° | 55.0° |
| C18 | C21 | H3 | H4 | 118.6° | 120.0° |
| C21 | C18 | H5 | H6 | 119.7° | 120.1° |
| C21 | C18 | C22 | H7 | 180.0° | 60.0° |
| C21 | C18 | C22 | H8 | 60.0° | 60.0° |
| C21 | C18 | C22 | H9 | 60.0° | 180.0° |
| C17 | C15 | C14 | C12 | 179.6° | 179.7° |
| C17 | C15 | C14 | C13 | 180.0° | 180.0° |
| C17 | C15 | C12 | C10 | 179.8° | 179.8° |
| C15 | C17 | C20 | H2 | 25.5° | 55.0° |
| C15 | C17 | H10 | H11 | 119.3° | 120.0° |
| C17 | C15 | C14 | H12 | 0.0° | 0.0° |
| C17 | C15 | C12 | H17 | 0.2° | 0.0° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C11 | 0.4° | 0.0° |
| C14 | C15 | C12 | C10 | 0.1° | 0.5° |
| C14 | C15 | C17 | H10 | 172.3° | 150.3° |
| C14 | C15 | C17 | H11 | 52.7° | 30.3° |
| C15 | C14 | C13 | H13 | 179.6° | 180.0° |
| C14 | C15 | C12 | H17 | 179.9° | 179.7° |
| C13 | C14 | C15 | C12 | 0.3° | 0.3° |
| C14 | C13 | C11 | H13 | 180.0° | 180.0° |
| C14 | C13 | C11 | C10 | 0.3° | 0.0° |
| C14 | C13 | C11 | O4 | 179.7° | 180.0° |
| C15 | C12 | C10 | H17 | 180.0° | 179.8° |
| C15 | C12 | C10 | C11 | 0.0° | 0.5° |
| C15 | C12 | C10 | C9 | 179.7° | 179.7° |
| C12 | C15 | C17 | H10 | 7.4° | 30.0° |
| C12 | C15 | C17 | H11 | 126.9° | 150.0° |
| C12 | C15 | C14 | H12 | 179.7° | 179.7° |
| C13 | C11 | C10 | C12 | 0.1° | 0.3° |
| C13 | C11 | C10 | O4 | 179.9° | 180.0° |
| C13 | C11 | C10 | C9 | 179.6° | 180.0° |
| C13 | C11 | O4 | C8 | 46.1° | 0.0° |
| C11 | C13 | C14 | H12 | 179.6° | 180.0° |
| C12 | C10 | C11 | C9 | 179.8° | 179.8° |
| C12 | C10 | C11 | O4 | 179.9° | 179.8° |
| C12 | C10 | C9 | N1 | 121.8° | 105.2° |
| C12 | C10 | C9 | H18 | 1.8° | 134.8° |
| C12 | C10 | C9 | H19 | 118.3° | 14.8° |
| C10 | C11 | O4 | C8 | 134.0° | 180.0° |
| C11 | C10 | C9 | N1 | 58.0° | 75.0° |
| C10 | C11 | C13 | H13 | 179.7° | 180.0° |
| C11 | C10 | C12 | H17 | 180.0° | 179.7° |
| C11 | C10 | C9 | H18 | 177.9° | 45.0° |
| C11 | C10 | C9 | H19 | 62.0° | 165.0° |
| O4 | C11 | C10 | C9 | 0.3° | 0.0° |
| O4 | C11 | C13 | H13 | 0.3° | 0.0° |
| C11 | O4 | C8 | H14 | 180.0° | 60.0° |
| C11 | O4 | C8 | H15 | 60.0° | 60.0° |
| C11 | O4 | C8 | H16 | 60.0° | 179.9° |
| C10 | C9 | N1 | H18 | 119.9° | 120.0° |
| C10 | C9 | N1 | H19 | 120.0° | 120.0° |
| C10 | C9 | N1 | C4 | 113.9° | 180.0° |
| C9 | C10 | C12 | H17 | 0.3° | 0.1° |
| C10 | C9 | H18 | H19 | 120.1° | 120.0° |
| C10 | C9 | N1 | H20 | 66.2° | 0.1° |
| O4 | C8 | H14 | H15 | 120.0° | 120.0° |
| O4 | C8 | H14 | H16 | 120.0° | 120.0° |
| O4 | C8 | H15 | H16 | 120.0° | 120.0° |
| C9 | N1 | C4 | H20 | 180.0° | 179.9° |
| C9 | N1 | C4 | O1 | 0.2° | 0.0° |
| C9 | N1 | C4 | C1 | 178.9° | 180.0° |
| N1 | C9 | H18 | H19 | 120.1° | 120.0° |
| N1 | C4 | O1 | C1 | 179.0° | 180.0° |
| N1 | C4 | C1 | C3 | 110.6° | 0.3° |
| N1 | C4 | C1 | C2 | 68.7° | 180.0° |
| C4 | N1 | C9 | H18 | 126.2° | 60.0° |
| C4 | N1 | C9 | H19 | 6.1° | 60.0° |
| O1 | C4 | C1 | C3 | 68.5° | 179.8° |
| O1 | C4 | C1 | C2 | 112.2° | 0.0° |
| O1 | C4 | N1 | H20 | 179.8° | 179.9° |
| C4 | C1 | C3 | C2 | 179.3° | 179.8° |
| C4 | C1 | C3 | C5 | 179.5° | 180.0° |
| C4 | C1 | C2 | C7 | 179.4° | 180.0° |
| C1 | C4 | N1 | H20 | 1.1° | 0.0° |
| C4 | C1 | C3 | H21 | 0.4° | 0.0° |
| C4 | C1 | C2 | H23 | 0.6° | 0.1° |
| C1 | C3 | C5 | H21 | 180.0° | 180.0° |
| C1 | C3 | C5 | C6 | 0.2° | 0.0° |
| C3 | C1 | C2 | C7 | 0.1° | 0.2° |
| C1 | C3 | C5 | H22 | 179.9° | 180.0° |
| C3 | C1 | C2 | H23 | 179.9° | 179.7° |
| C5 | C3 | C1 | C2 | 0.2° | 0.3° |
| C3 | C5 | C6 | H22 | 180.0° | 179.9° |
| C3 | C5 | C6 | C7 | 0.0° | 0.3° |
| C3 | C5 | C6 | C16 | 180.0° | 180.0° |
| C1 | C2 | C7 | H23 | 180.0° | 179.9° |
| C1 | C2 | C7 | C6 | 0.1° | 0.1° |
| C2 | C1 | C3 | H21 | 179.8° | 179.7° |
| C1 | C2 | C7 | H24 | 180.0° | 180.0° |
| C5 | C6 | C16 | F2 | 71.1° | 30.0° |
| C5 | C6 | C7 | C2 | 0.1° | 0.3° |
| C5 | C6 | C7 | C16 | 180.0° | 179.7° |
| C5 | C6 | C16 | F1 | 47.3° | 90.0° |
| C5 | C6 | C16 | F3 | 168.7° | 150.0° |
| C6 | C5 | C3 | H21 | 179.8° | 180.0° |
| C5 | C6 | C7 | H24 | 179.9° | 179.8° |
| F2 | C16 | C6 | C7 | 108.9° | 150.3° |
| F2 | C16 | C6 | F1 | 118.4° | 120.0° |
| F2 | C16 | C6 | F3 | 120.2° | 120.0° |
| F2 | C16 | F1 | F3 | 119.0° | 120.0° |
| C2 | C7 | C6 | H24 | 180.0° | 179.9° |
| C2 | C7 | C6 | C16 | 179.9° | 180.0° |
| C7 | C6 | C16 | F1 | 132.6° | 89.7° |
| C7 | C6 | C16 | F3 | 11.3° | 30.3° |
| C7 | C6 | C5 | H22 | 180.0° | 179.7° |
| C6 | C7 | C2 | H23 | 179.9° | 180.0° |
| C6 | C16 | F1 | F3 | 122.2° | 120.0° |
| C16 | C6 | C5 | H22 | 0.0° | 0.0° |
| C16 | C6 | C7 | H24 | 0.1° | 0.1° |
| H2 | C20 | C21 | H3 | 161.8° | 175.0° |
| H2 | C20 | C21 | H4 | 79.1° | 65.0° |
| H2 | C20 | C17 | H10 | 145.7° | 65.1° |
| H2 | C20 | C17 | H11 | 94.7° | 175.0° |
| H3 | C21 | C18 | H5 | 99.3° | 179.9° |
| H3 | C21 | C18 | H6 | 140.9° | 60.0° |
| H4 | C21 | C18 | H5 | 141.6° | 59.9° |
| H4 | C21 | C18 | H6 | 21.8° | 180.0° |
| H5 | C18 | C22 | H7 | 59.9° | 180.0° |
| H5 | C18 | C22 | H8 | 60.1° | 60.0° |
| H5 | C18 | C22 | H9 | 179.9° | 60.0° |
| H6 | C18 | C22 | H7 | 59.9° | 60.0° |
| H6 | C18 | C22 | H8 | 179.9° | 180.0° |
| H6 | C18 | C22 | H9 | 60.1° | 60.0° |
| H7 | C22 | H8 | H9 | 120.0° | 120.1° |
| H12 | C14 | C13 | H13 | 0.4° | 0.0° |
| H14 | C8 | H15 | H16 | 120.0° | 120.0° |
| H18 | C9 | N1 | H20 | 53.8° | 120.1° |
| H19 | C9 | N1 | H20 | 173.9° | 119.9° |
| H21 | C3 | C5 | H22 | 0.2° | 0.0° |
| H23 | C2 | C7 | H24 | 0.1° | 0.1° |
