TKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O32 | S16 | doub | 1.42Å | 1.44Å | |
| O33 | S16 | doub | 1.42Å | 1.44Å | |
| S16 | C14 | sing | 1.76Å | 1.77Å | |
| S16 | C17 | sing | 1.81Å | 1.87Å | |
| C37 | C36 | sing | 1.55Å | 1.53Å | |
| C37 | C17 | sing | 1.54Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | S4 | sing | 1.82Å | 1.76Å | |
| C30 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| O38 | S4 | doub | 1.42Å | 1.44Å | |
| C36 | N35 | sing | 1.48Å | 1.46Å | |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.53Å | 1.54Å | |
| C14 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | C34 | sing | 1.54Å | 1.55Å | |
| C31 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| S4 | C3 | sing | 1.82Å | 1.76Å | |
| S4 | O39 | doub | 1.42Å | 1.44Å | |
| N35 | C7 | sing | 1.35Å | 1.34Å | |
| N35 | C34 | sing | 1.48Å | 1.45Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | O8 | doub | 1.21Å | 1.22Å | |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | F15 | sing | 1.35Å | 1.36Å | |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | O24 | sing | 1.36Å | 1.37Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | O24 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C28 | H21 | sing | 1.08Å | 1.08Å | |
| C29 | H22 | sing | 1.08Å | 1.08Å | |
| C30 | H23 | sing | 1.08Å | 1.08Å | |
| C31 | H24 | sing | 1.08Å | 1.08Å | |
| C34 | H25 | sing | 1.09Å | 1.10Å | |
| C34 | H26 | sing | 1.09Å | 1.10Å | |
| C36 | H27 | sing | 1.09Å | 1.10Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C37 | H29 | sing | 1.09Å | 1.10Å | |
| C37 | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O32 | S16 | O33 | 118.6° | 121.1° |
| O32 | S16 | C14 | 107.8° | 104.3° |
| O32 | S16 | C17 | 107.8° | 110.6° |
| O33 | S16 | C14 | 108.1° | 104.2° |
| O33 | S16 | C17 | 107.7° | 110.5° |
| C14 | S16 | C17 | 106.2° | 104.4° |
| S16 | C14 | C9 | 119.5° | 120.0° |
| S16 | C14 | C13 | 119.3° | 120.0° |
| S16 | C17 | C37 | 108.5° | 110.3° |
| S16 | C17 | C18 | 109.7° | 110.3° |
| S16 | C17 | C34 | 113.5° | 110.3° |
| C36 | C37 | C17 | 108.8° | 104.8° |
| C37 | C36 | N35 | 104.0° | 104.7° |
| C37 | C36 | H27 | 110.8° | 110.4° |
| C37 | C36 | H28 | 110.8° | 110.4° |
| C36 | C37 | H29 | 109.6° | 110.4° |
| C36 | C37 | H30 | 109.7° | 110.3° |
| C37 | C17 | C18 | 114.1° | 110.3° |
| C37 | C17 | C34 | 102.7° | 105.0° |
| C17 | C37 | H29 | 109.7° | 110.5° |
| C17 | C37 | H30 | 109.6° | 110.3° |
| C6 | C5 | S4 | 112.8° | 109.0° |
| C5 | C6 | C1 | 113.2° | 110.0° |
| C6 | C5 | H6 | 108.6° | 109.5° |
| C6 | C5 | H7 | 108.6° | 109.5° |
| C5 | C6 | H8 | 108.5° | 109.4° |
| C5 | C6 | H9 | 108.5° | 109.4° |
| C5 | S4 | O38 | 108.7° | 108.6° |
| C5 | S4 | C3 | 101.0° | 101.3° |
| C5 | S4 | O39 | 109.5° | 108.6° |
| S4 | C5 | H6 | 108.6° | 109.5° |
| S4 | C5 | H7 | 108.6° | 109.6° |
| C29 | C30 | C31 | 120.2° | 120.0° |
| C30 | C29 | C28 | 119.7° | 120.0° |
| C30 | C29 | H22 | 120.2° | 120.0° |
| C29 | C30 | H23 | 119.9° | 120.0° |
| C30 | C31 | C26 | 120.7° | 120.0° |
| C31 | C30 | H23 | 119.9° | 120.0° |
| C30 | C31 | H24 | 119.7° | 120.0° |
| O38 | S4 | C3 | 109.1° | 108.7° |
| O38 | S4 | O39 | 118.0° | 119.4° |
| C36 | N35 | C7 | 128.8° | 127.8° |
| C36 | N35 | C34 | 110.0° | 104.3° |
| N35 | C36 | H27 | 110.8° | 110.4° |
| N35 | C36 | H28 | 110.8° | 110.4° |
| C29 | C28 | C27 | 120.2° | 120.0° |
| C29 | C28 | H21 | 119.9° | 120.0° |
| C28 | C29 | H22 | 120.1° | 120.0° |
| C6 | C1 | C7 | 108.8° | 109.2° |
| C6 | C1 | C2 | 110.1° | 110.6° |
| C6 | C1 | H1 | 109.3° | 109.2° |
| C1 | C6 | H8 | 108.5° | 109.4° |
| C1 | C6 | H9 | 108.5° | 109.4° |
| C9 | C14 | C13 | 120.8° | 120.1° |
| C14 | C9 | C10 | 119.5° | 120.0° |
| C14 | C9 | H10 | 120.3° | 120.0° |
| C14 | C13 | C12 | 119.4° | 120.0° |
| C14 | C13 | H13 | 120.3° | 120.0° |
| C18 | C17 | C34 | 108.2° | 110.4° |
| C17 | C18 | C23 | 120.7° | 120.0° |
| C17 | C18 | C19 | 121.4° | 119.9° |
| C17 | C34 | N35 | 106.5° | 104.6° |
| C17 | C34 | H25 | 110.2° | 110.4° |
| C17 | C34 | H26 | 110.2° | 110.4° |
| C31 | C26 | C27 | 118.5° | 120.0° |
| C31 | C26 | C25 | 120.5° | 120.0° |
| C26 | C31 | H24 | 119.6° | 120.0° |
| C9 | C10 | C11 | 118.4° | 120.0° |
| C10 | C9 | H10 | 120.3° | 120.0° |
| C9 | C10 | H11 | 120.8° | 120.0° |
| C22 | C23 | C18 | 121.3° | 120.1° |
| C23 | C22 | C21 | 119.7° | 120.0° |
| C23 | C22 | H16 | 120.1° | 120.0° |
| C22 | C23 | H17 | 119.3° | 120.0° |
| C23 | C18 | C19 | 117.9° | 120.1° |
| C18 | C23 | H17 | 119.4° | 119.9° |
| C7 | C1 | C2 | 109.5° | 109.3° |
| C1 | C7 | N35 | 118.4° | 120.0° |
| C1 | C7 | O8 | 120.0° | 120.0° |
| C7 | C1 | H1 | 109.8° | 109.2° |
| C1 | C2 | C3 | 113.0° | 110.0° |
| C2 | C1 | H1 | 109.3° | 109.2° |
| C1 | C2 | H2 | 108.6° | 109.4° |
| C1 | C2 | H3 | 108.6° | 109.4° |
| C3 | S4 | O39 | 109.1° | 108.7° |
| S4 | C3 | C2 | 112.5° | 109.0° |
| S4 | C3 | H4 | 108.7° | 109.6° |
| S4 | C3 | H5 | 108.7° | 109.6° |
| C7 | N35 | C34 | 121.1° | 127.9° |
| N35 | C7 | O8 | 121.6° | 119.9° |
| N35 | C34 | H25 | 110.2° | 110.4° |
| N35 | C34 | H26 | 110.2° | 110.5° |
| C13 | C12 | C11 | 118.5° | 120.0° |
| C13 | C12 | H12 | 120.7° | 120.0° |
| C12 | C13 | H13 | 120.3° | 120.0° |
| C22 | C21 | C20 | 120.0° | 119.9° |
| C22 | C21 | O24 | 124.0° | 120.1° |
| C21 | C22 | H16 | 120.1° | 120.1° |
| C18 | C19 | C20 | 121.4° | 120.1° |
| C18 | C19 | H14 | 119.3° | 120.0° |
| C3 | C2 | H2 | 108.6° | 109.4° |
| C3 | C2 | H3 | 108.6° | 109.3° |
| C2 | C3 | H4 | 108.7° | 109.6° |
| C2 | C3 | H5 | 108.7° | 109.5° |
| C28 | C27 | C26 | 120.6° | 120.0° |
| C28 | C27 | H20 | 119.7° | 120.0° |
| C27 | C28 | H21 | 119.9° | 120.0° |
| C10 | C11 | C12 | 123.2° | 120.0° |
| C10 | C11 | F15 | 118.6° | 120.0° |
| C11 | C10 | H11 | 120.8° | 120.0° |
| C27 | C26 | C25 | 120.8° | 120.0° |
| C26 | C27 | H20 | 119.7° | 120.0° |
| C26 | C25 | O24 | 111.0° | 109.5° |
| C26 | C25 | H18 | 109.1° | 109.5° |
| C26 | C25 | H19 | 109.1° | 109.5° |
| C12 | C11 | F15 | 118.2° | 120.0° |
| C11 | C12 | H12 | 120.7° | 120.0° |
| C20 | C21 | O24 | 116.0° | 120.1° |
| C21 | C20 | C19 | 119.6° | 120.0° |
| C21 | C20 | H15 | 120.2° | 120.0° |
| C21 | O24 | C25 | 117.8° | 117.0° |
| C20 | C19 | H14 | 119.3° | 120.0° |
| C19 | C20 | H15 | 120.2° | 120.0° |
| O24 | C25 | H18 | 109.1° | 109.5° |
| O24 | C25 | H19 | 109.1° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.3° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.6° |
| H8 | C6 | H9 | 109.5° | 109.3° |
| H18 | C25 | H19 | 109.5° | 109.5° |
| H25 | C34 | H26 | 109.5° | 110.4° |
| H27 | C36 | H28 | 109.5° | 110.3° |
| H29 | C37 | H30 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O32 | S16 | O33 | C14 | 122.9° | 116.8° |
| O32 | S16 | O33 | C17 | 122.6° | 131.5° |
| O32 | S16 | C14 | C17 | 115.3° | 116.1° |
| O32 | S16 | C17 | C37 | 57.8° | 48.7° |
| O32 | S16 | C14 | C9 | 27.5° | 153.9° |
| O32 | S16 | C14 | C13 | 159.4° | 26.5° |
| O32 | S16 | C17 | C18 | 67.5° | 170.9° |
| O32 | S16 | C17 | C34 | 171.3° | 66.9° |
| O33 | S16 | C14 | C17 | 115.4° | 116.0° |
| O33 | S16 | C17 | C37 | 71.3° | 174.5° |
| O33 | S16 | C14 | C9 | 156.8° | 26.0° |
| O33 | S16 | C14 | C13 | 30.1° | 154.4° |
| O33 | S16 | C17 | C18 | 163.4° | 52.3° |
| O33 | S16 | C17 | C34 | 42.2° | 69.9° |
| C14 | S16 | C17 | C37 | 173.1° | 62.9° |
| S16 | C14 | C9 | C13 | 173.0° | 179.6° |
| C14 | S16 | C17 | C18 | 47.8° | 59.3° |
| C14 | S16 | C17 | C34 | 73.4° | 178.5° |
| S16 | C14 | C9 | C10 | 168.6° | 180.0° |
| S16 | C14 | C13 | C12 | 169.1° | 179.9° |
| S16 | C14 | C9 | H10 | 11.4° | 0.2° |
| S16 | C14 | C13 | H13 | 10.9° | 0.2° |
| S16 | C17 | C37 | C36 | 120.0° | 118.8° |
| S16 | C17 | C37 | C18 | 122.7° | 122.2° |
| S16 | C17 | C37 | C34 | 120.5° | 118.9° |
| C17 | S16 | C14 | C9 | 87.8° | 90.0° |
| C17 | S16 | C14 | C13 | 85.3° | 89.6° |
| S16 | C17 | C18 | C34 | 124.4° | 122.2° |
| S16 | C17 | C18 | C23 | 73.2° | 87.9° |
| S16 | C17 | C34 | N35 | 100.0° | 95.0° |
| S16 | C17 | C18 | C19 | 103.8° | 91.8° |
| S16 | C17 | C34 | H25 | 19.6° | 23.8° |
| S16 | C17 | C34 | H26 | 140.5° | 146.1° |
| S16 | C17 | C37 | H29 | 0.1° | 122.3° |
| S16 | C17 | C37 | H30 | 120.0° | 0.0° |
| C36 | C37 | C17 | H29 | 119.9° | 118.9° |
| C36 | C37 | C17 | H30 | 119.9° | 118.8° |
| C37 | C36 | N35 | H27 | 119.1° | 118.8° |
| C37 | C36 | N35 | H28 | 119.1° | 118.8° |
| C36 | C37 | C17 | C18 | 117.3° | 119.0° |
| C36 | C37 | C17 | C34 | 0.4° | 0.1° |
| C37 | C36 | N35 | C7 | 147.9° | 140.4° |
| C37 | C36 | N35 | C34 | 27.9° | 39.5° |
| C37 | C36 | H27 | H28 | 122.5° | 122.3° |
| C36 | C37 | H29 | H30 | 120.3° | 122.3° |
| C17 | C37 | C36 | N35 | 16.0° | 23.8° |
| C37 | C17 | C18 | C34 | 113.6° | 115.6° |
| C37 | C17 | C18 | C23 | 48.8° | 34.2° |
| C37 | C17 | C34 | N35 | 17.0° | 23.9° |
| C37 | C17 | C18 | C19 | 134.2° | 146.0° |
| C37 | C17 | C34 | H25 | 136.5° | 142.7° |
| C37 | C17 | C34 | H26 | 102.5° | 95.0° |
| C17 | C37 | C36 | H27 | 103.1° | 142.6° |
| C17 | C37 | C36 | H28 | 135.2° | 95.1° |
| C17 | C37 | H29 | H30 | 120.3° | 122.3° |
| C6 | C5 | S4 | H6 | 120.5° | 119.8° |
| C6 | C5 | S4 | H7 | 120.5° | 119.9° |
| C6 | C5 | S4 | O38 | 166.6° | 168.6° |
| C5 | C6 | C1 | H8 | 120.5° | 120.2° |
| C5 | C6 | C1 | H9 | 120.5° | 120.1° |
| C5 | C6 | C1 | C7 | 179.4° | 169.7° |
| C5 | C6 | C1 | C2 | 60.6° | 69.9° |
| C6 | C5 | S4 | C3 | 51.8° | 54.3° |
| C6 | C5 | S4 | O39 | 63.2° | 60.1° |
| C5 | C6 | C1 | H1 | 59.5° | 50.3° |
| C6 | C5 | H6 | H7 | 118.5° | 120.2° |
| C5 | C6 | H8 | H9 | 118.3° | 119.7° |
| C5 | S4 | O38 | C3 | 109.3° | 109.4° |
| C5 | S4 | O38 | O39 | 125.4° | 125.2° |
| S4 | C5 | C6 | C1 | 59.9° | 63.6° |
| C5 | S4 | C3 | O39 | 115.3° | 114.3° |
| C5 | S4 | C3 | C2 | 52.1° | 54.2° |
| C5 | S4 | C3 | H4 | 68.3° | 174.1° |
| C5 | S4 | C3 | H5 | 172.5° | 65.6° |
| S4 | C5 | H6 | H7 | 118.5° | 120.3° |
| S4 | C5 | C6 | H8 | 60.7° | 176.2° |
| S4 | C5 | C6 | H9 | 179.6° | 56.5° |
| C29 | C30 | C31 | H23 | 180.0° | 179.8° |
| C30 | C29 | C28 | H22 | 180.0° | 179.9° |
| C29 | C30 | C31 | C26 | 0.4° | 0.6° |
| C30 | C29 | C28 | C27 | 0.2° | 0.0° |
| C30 | C29 | C28 | H21 | 179.8° | 180.0° |
| C29 | C30 | C31 | H24 | 179.6° | 180.0° |
| C31 | C30 | C29 | C28 | 0.4° | 0.3° |
| C30 | C31 | C26 | H24 | 180.0° | 179.5° |
| C30 | C31 | C26 | C27 | 1.5° | 0.6° |
| C30 | C31 | C26 | C25 | 174.2° | 179.7° |
| C31 | C30 | C29 | H22 | 179.6° | 179.7° |
| O38 | S4 | C3 | O39 | 130.2° | 131.4° |
| O38 | S4 | C3 | C2 | 166.6° | 168.6° |
| O38 | S4 | C3 | H4 | 46.1° | 71.5° |
| O38 | S4 | C3 | H5 | 73.0° | 48.7° |
| O38 | S4 | C5 | H6 | 46.1° | 48.8° |
| O38 | S4 | C5 | H7 | 72.9° | 71.5° |
| C36 | N35 | C34 | C17 | 29.0° | 39.6° |
| C36 | N35 | C7 | C1 | 7.4° | 4.9° |
| C36 | N35 | C7 | C34 | 175.5° | 179.9° |
| C36 | N35 | C7 | O8 | 172.3° | 175.0° |
| C36 | N35 | C34 | H25 | 148.6° | 158.3° |
| C36 | N35 | C34 | H26 | 90.5° | 79.3° |
| N35 | C36 | H27 | H28 | 122.6° | 122.4° |
| N35 | C36 | C37 | H29 | 103.9° | 142.7° |
| N35 | C36 | C37 | H30 | 135.9° | 95.0° |
| C29 | C28 | C27 | H21 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.8° | 0.0° |
| C29 | C28 | C27 | H20 | 179.1° | 180.0° |
| C28 | C29 | C30 | H23 | 179.6° | 179.9° |
| C6 | C1 | C7 | C2 | 120.4° | 121.2° |
| C6 | C1 | C7 | H1 | 119.6° | 119.4° |
| C6 | C1 | C2 | H1 | 120.1° | 120.2° |
| C6 | C1 | C7 | N35 | 143.7° | 85.4° |
| C6 | C1 | C7 | O8 | 36.0° | 94.6° |
| C6 | C1 | C2 | C3 | 61.0° | 70.0° |
| C6 | C1 | C2 | H2 | 59.5° | 50.2° |
| C6 | C1 | C2 | H3 | 178.5° | 169.9° |
| C1 | C6 | C5 | H6 | 60.6° | 56.2° |
| C1 | C6 | C5 | H7 | 179.6° | 176.5° |
| C1 | C6 | H8 | H9 | 118.3° | 119.7° |
| C14 | C9 | C10 | H10 | 180.0° | 179.8° |
| C9 | C14 | C13 | C12 | 3.9° | 0.5° |
| C14 | C9 | C10 | C11 | 1.3° | 0.2° |
| C14 | C9 | C10 | H11 | 178.8° | 179.9° |
| C9 | C14 | C13 | H13 | 176.1° | 179.8° |
| C13 | C14 | C9 | C10 | 4.4° | 0.4° |
| C14 | C13 | C12 | H13 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.3° | 0.2° |
| C13 | C14 | C9 | H10 | 175.6° | 179.8° |
| C14 | C13 | C12 | H12 | 179.8° | 179.8° |
| C17 | C18 | C23 | C22 | 175.0° | 179.7° |
| C17 | C18 | C23 | C19 | 177.1° | 179.8° |
| C18 | C17 | C34 | N35 | 138.0° | 142.8° |
| C17 | C18 | C19 | C20 | 175.2° | 180.0° |
| C17 | C18 | C19 | H14 | 4.8° | 0.0° |
| C17 | C18 | C23 | H17 | 5.0° | 0.2° |
| C18 | C17 | C34 | H25 | 102.5° | 98.4° |
| C18 | C17 | C34 | H26 | 18.4° | 23.9° |
| C18 | C17 | C37 | H29 | 122.8° | 0.1° |
| C18 | C17 | C37 | H30 | 2.6° | 122.2° |
| C34 | C17 | C18 | C23 | 162.4° | 149.9° |
| C17 | C34 | N35 | C7 | 147.2° | 140.4° |
| C17 | C34 | N35 | H25 | 119.5° | 118.8° |
| C17 | C34 | N35 | H26 | 119.5° | 118.8° |
| C34 | C17 | C18 | C19 | 20.6° | 30.4° |
| C17 | C34 | H25 | H26 | 121.4° | 122.3° |
| C34 | C17 | C37 | H29 | 120.3° | 118.8° |
| C34 | C17 | C37 | H30 | 119.5° | 118.9° |
| C31 | C26 | C27 | C28 | 1.7° | 0.3° |
| C31 | C26 | C27 | C25 | 175.6° | 179.7° |
| C31 | C26 | C25 | O24 | 143.1° | 90.2° |
| C31 | C26 | C25 | H18 | 96.7° | 149.7° |
| C31 | C26 | C25 | H19 | 22.9° | 29.7° |
| C31 | C26 | C27 | H20 | 178.3° | 179.8° |
| C26 | C31 | C30 | H23 | 179.6° | 179.7° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 2.5° | 0.0° |
| C9 | C10 | C11 | F15 | 174.8° | 180.0° |
| C22 | C23 | C18 | H17 | 180.0° | 179.5° |
| C23 | C22 | C21 | H16 | 180.0° | 179.7° |
| C22 | C23 | C18 | C19 | 2.1° | 0.5° |
| C23 | C22 | C21 | C20 | 1.7° | 0.3° |
| C23 | C22 | C21 | O24 | 177.0° | 179.8° |
| C18 | C23 | C22 | C21 | 0.4° | 0.5° |
| C23 | C18 | C19 | C20 | 1.9° | 0.3° |
| C23 | C18 | C19 | H14 | 178.1° | 179.8° |
| C18 | C23 | C22 | H16 | 179.6° | 179.8° |
| C7 | C1 | C2 | H1 | 120.4° | 119.5° |
| C1 | C7 | N35 | O8 | 179.7° | 179.9° |
| C1 | C7 | N35 | C34 | 177.2° | 175.0° |
| C7 | C1 | C2 | C3 | 179.4° | 169.7° |
| C7 | C1 | C2 | H2 | 60.1° | 70.1° |
| C7 | C1 | C2 | H3 | 58.9° | 49.6° |
| C7 | C1 | C6 | H8 | 60.1° | 49.5° |
| C7 | C1 | C6 | H9 | 58.8° | 70.2° |
| C1 | C2 | C3 | S4 | 60.6° | 63.6° |
| C2 | C1 | C7 | N35 | 96.0° | 153.4° |
| C2 | C1 | C7 | O8 | 84.4° | 26.5° |
| C1 | C2 | C3 | H2 | 120.5° | 120.2° |
| C1 | C2 | C3 | H3 | 120.5° | 120.1° |
| C1 | C2 | H2 | H3 | 118.4° | 119.8° |
| C1 | C2 | C3 | H4 | 59.9° | 176.5° |
| C1 | C2 | C3 | H5 | 179.0° | 56.3° |
| C2 | C1 | C6 | H8 | 59.9° | 169.9° |
| C2 | C1 | C6 | H9 | 178.8° | 50.2° |
| S4 | C3 | C2 | H4 | 120.4° | 119.9° |
| S4 | C3 | C2 | H5 | 120.4° | 119.9° |
| S4 | C3 | C2 | H2 | 59.9° | 56.6° |
| S4 | C3 | C2 | H3 | 178.9° | 176.2° |
| S4 | C3 | H4 | H5 | 118.6° | 120.3° |
| C3 | S4 | C5 | H6 | 68.7° | 65.6° |
| C3 | S4 | C5 | H7 | 172.3° | 174.1° |
| O39 | S4 | C3 | C2 | 63.2° | 60.0° |
| O39 | S4 | C3 | H4 | 176.3° | 59.9° |
| O39 | S4 | C3 | H5 | 57.2° | 179.9° |
| O39 | S4 | C5 | H6 | 176.3° | 179.9° |
| O39 | S4 | C5 | H7 | 57.3° | 59.8° |
| N35 | C7 | C1 | H1 | 24.1° | 34.0° |
| C7 | N35 | C34 | H25 | 27.7° | 21.6° |
| C7 | N35 | C34 | H26 | 93.2° | 100.8° |
| C7 | N35 | C36 | H27 | 92.9° | 21.6° |
| C7 | N35 | C36 | H28 | 28.8° | 100.8° |
| C34 | N35 | C7 | O8 | 3.2° | 5.0° |
| N35 | C34 | H25 | H26 | 121.4° | 122.5° |
| C34 | N35 | C36 | H27 | 91.2° | 158.4° |
| C34 | N35 | C36 | H28 | 147.1° | 79.3° |
| C13 | C12 | C11 | C10 | 3.0° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | F15 | 174.3° | 179.9° |
| O8 | C7 | C1 | H1 | 155.6° | 146.0° |
| C22 | C21 | C20 | O24 | 178.8° | 179.9° |
| C22 | C21 | C20 | C19 | 1.9° | 0.1° |
| C22 | C21 | O24 | C25 | 1.4° | 0.1° |
| C22 | C21 | C20 | H15 | 178.1° | 180.0° |
| C21 | C22 | C23 | H17 | 179.6° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H14 | 180.0° | 179.9° |
| C18 | C19 | C20 | H15 | 179.9° | 180.0° |
| C19 | C18 | C23 | H17 | 177.8° | 180.0° |
| C3 | C2 | C1 | H1 | 59.1° | 50.3° |
| C3 | C2 | H2 | H3 | 118.4° | 119.6° |
| C2 | C3 | H4 | H5 | 118.7° | 120.2° |
| C28 | C27 | C26 | H20 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 174.0° | 180.0° |
| C27 | C28 | C29 | H22 | 179.8° | 180.0° |
| C10 | C11 | C12 | F15 | 177.3° | 179.9° |
| C11 | C10 | C9 | H10 | 178.7° | 180.0° |
| C10 | C11 | C12 | H12 | 177.0° | 180.0° |
| C27 | C26 | C25 | O24 | 41.4° | 90.1° |
| C27 | C26 | C25 | H18 | 78.9° | 30.0° |
| C27 | C26 | C25 | H19 | 161.6° | 150.0° |
| C26 | C27 | C28 | H21 | 179.2° | 180.0° |
| C27 | C26 | C31 | H24 | 178.6° | 180.0° |
| C26 | C25 | O24 | C21 | 78.8° | 180.0° |
| C26 | C25 | O24 | H18 | 120.2° | 120.1° |
| C26 | C25 | O24 | H19 | 120.3° | 119.9° |
| C26 | C25 | H18 | H19 | 119.3° | 120.0° |
| C25 | C26 | C27 | H20 | 6.1° | 0.1° |
| C25 | C26 | C31 | H24 | 5.8° | 0.3° |
| C12 | C11 | C10 | H11 | 177.5° | 179.9° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| F15 | C11 | C10 | H11 | 5.2° | 0.0° |
| F15 | C11 | C12 | H12 | 5.7° | 0.0° |
| C21 | C20 | C19 | H15 | 180.0° | 180.0° |
| C20 | C21 | O24 | C25 | 179.9° | 180.0° |
| C21 | C20 | C19 | H14 | 179.9° | 180.0° |
| C20 | C21 | C22 | H16 | 178.3° | 180.0° |
| O24 | C21 | C20 | C19 | 176.9° | 180.0° |
| O24 | C21 | C20 | H15 | 3.1° | 0.0° |
| O24 | C21 | C22 | H16 | 3.0° | 0.1° |
| C21 | O24 | C25 | H18 | 161.0° | 60.0° |
| C21 | O24 | C25 | H19 | 41.4° | 60.0° |
| O24 | C25 | H18 | H19 | 119.3° | 120.0° |
| H1 | C1 | C2 | H2 | 179.6° | 170.4° |
| H1 | C1 | C2 | H3 | 61.5° | 69.8° |
| H1 | C1 | C6 | H8 | 180.0° | 69.9° |
| H1 | C1 | C6 | H9 | 61.0° | 170.4° |
| H2 | C2 | C3 | H4 | 179.6° | 63.3° |
| H2 | C2 | C3 | H5 | 60.5° | 176.5° |
| H3 | C2 | C3 | H4 | 60.7° | 56.3° |
| H3 | C2 | C3 | H5 | 58.5° | 63.9° |
| H6 | C5 | C6 | H8 | 178.8° | 63.9° |
| H6 | C5 | C6 | H9 | 59.9° | 176.4° |
| H7 | C5 | C6 | H8 | 59.8° | 56.3° |
| H7 | C5 | C6 | H9 | 59.1° | 63.4° |
| H10 | C9 | C10 | H11 | 1.2° | 0.1° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| H14 | C19 | C20 | H15 | 0.1° | 0.1° |
| H16 | C22 | C23 | H17 | 0.4° | 0.3° |
| H20 | C27 | C28 | H21 | 0.9° | 0.0° |
| H21 | C28 | C29 | H22 | 0.2° | 0.0° |
| H22 | C29 | C30 | H23 | 0.4° | 0.0° |
| H23 | C30 | C31 | H24 | 0.4° | 0.2° |
| H27 | C36 | C37 | H29 | 137.0° | 98.4° |
| H27 | C36 | C37 | H30 | 16.8° | 23.9° |
| H28 | C36 | C37 | H29 | 15.2° | 23.9° |
| H28 | C36 | C37 | H30 | 104.9° | 146.2° |
