JE5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C30 | sing | 1.53Å | 1.52Å | |
| C31 | N3 | sing | 1.47Å | 1.51Å | |
| C30 | O8 | sing | 1.43Å | 1.43Å | |
| N3 | N4 | doub | 1.12Å | 1.29Å | |
| N4 | N5 | doub | 1.12Å | 1.17Å | |
| O8 | C29 | sing | 1.43Å | 1.43Å | |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| C28 | O7 | sing | 1.43Å | 1.43Å | |
| O7 | C27 | sing | 1.43Å | 1.43Å | |
| C27 | C26 | sing | 1.53Å | 1.51Å | |
| C26 | O6 | sing | 1.43Å | 1.43Å | |
| O6 | C25 | sing | 1.43Å | 1.44Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C23 | sing | 1.35Å | 1.34Å | |
| F | C | sing | 1.35Å | 1.35Å | |
| C23 | O5 | doub | 1.22Å | 1.22Å | |
| C23 | C20 | sing | 1.48Å | 1.49Å | |
| C21 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | S | sing | 1.76Å | 1.76Å | |
| O3 | S | doub | 1.42Å | 1.43Å | |
| C4 | C6 | sing | 1.48Å | 1.47Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.41Å | |
| O | C6 | doub | 1.22Å | 1.25Å | |
| S | N1 | sing | 1.66Å | 1.62Å | |
| S | O4 | doub | 1.42Å | 1.43Å | |
| C6 | C7 | sing | 1.47Å | 1.44Å | |
| C3 | O1 | sing | 1.35Å | 1.38Å | |
| O1 | C8 | sing | 1.34Å | 1.37Å | |
| C7 | C8 | doub | 1.36Å | 1.35Å | |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C9 | N | sing | 1.35Å | 1.34Å | |
| C9 | O2 | doub | 1.22Å | 1.25Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.55Å | |
| N | C10 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å | |
| C31 | H7 | sing | 1.09Å | 1.10Å | |
| C31 | H8 | sing | 1.09Å | 1.10Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | H26 | sing | 1.08Å | 1.08Å | |
| N | H27 | sing | 0.97Å | 1.00Å | |
| C10 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H36 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.09Å | 1.10Å | |
| C13 | H38 | sing | 1.09Å | 1.10Å | |
| C12 | H39 | sing | 1.09Å | 1.10Å | |
| C12 | H40 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | C31 | N3 | 115.5° | 109.5° |
| C31 | C30 | O8 | 109.6° | 109.5° |
| C30 | C31 | H7 | 107.9° | 109.5° |
| C30 | C31 | H8 | 108.0° | 109.5° |
| C31 | C30 | H9 | 109.4° | 109.5° |
| C31 | C30 | H10 | 109.4° | 109.5° |
| C31 | N3 | N4 | 126.0° | 120.1° |
| N3 | C31 | H7 | 108.0° | 109.4° |
| N3 | C31 | H8 | 107.9° | 109.4° |
| C30 | O8 | C29 | 117.5° | 114.0° |
| O8 | C30 | H9 | 109.4° | 109.5° |
| O8 | C30 | H10 | 109.4° | 109.5° |
| N3 | N4 | N5 | 167.7° | 179.9° |
| N4 | N5 | H6 | 112.0° | 120.0° |
| O8 | C29 | C28 | 109.6° | 109.5° |
| O8 | C29 | H11 | 109.4° | 109.5° |
| O8 | C29 | H12 | 109.4° | 109.5° |
| C29 | C28 | O7 | 111.0° | 109.5° |
| C28 | C29 | H11 | 109.4° | 109.5° |
| C28 | C29 | H12 | 109.4° | 109.4° |
| C29 | C28 | H13 | 109.1° | 109.4° |
| C29 | C28 | H14 | 109.1° | 109.5° |
| C28 | O7 | C27 | 115.6° | 114.0° |
| O7 | C28 | H13 | 109.1° | 109.5° |
| O7 | C28 | H14 | 109.1° | 109.5° |
| O7 | C27 | C26 | 110.8° | 109.5° |
| O7 | C27 | H15 | 109.1° | 109.5° |
| O7 | C27 | H16 | 109.1° | 109.5° |
| C27 | C26 | O6 | 110.0° | 109.5° |
| C26 | C27 | H15 | 109.1° | 109.5° |
| C26 | C27 | H16 | 109.1° | 109.5° |
| C27 | C26 | H17 | 109.3° | 109.5° |
| C27 | C26 | H18 | 109.3° | 109.5° |
| C26 | O6 | C25 | 114.3° | 114.0° |
| O6 | C26 | H17 | 109.4° | 109.5° |
| O6 | C26 | H18 | 109.3° | 109.5° |
| O6 | C25 | C24 | 110.2° | 109.5° |
| O6 | C25 | H19 | 109.3° | 109.5° |
| O6 | C25 | H20 | 109.3° | 109.5° |
| C25 | C24 | N2 | 112.9° | 109.5° |
| C24 | C25 | H19 | 109.3° | 109.5° |
| C24 | C25 | H20 | 109.3° | 109.5° |
| C25 | C24 | H21 | 108.6° | 109.4° |
| C25 | C24 | H22 | 108.6° | 109.4° |
| C24 | N2 | C23 | 124.1° | 120.0° |
| C24 | N2 | H3 | 117.9° | 120.0° |
| N2 | C24 | H21 | 108.6° | 109.5° |
| N2 | C24 | H22 | 108.6° | 109.5° |
| N2 | C23 | O5 | 123.2° | 120.0° |
| N2 | C23 | C20 | 116.7° | 120.0° |
| C23 | N2 | H3 | 118.0° | 120.0° |
| F | C | C5 | 117.9° | 119.9° |
| F | C | C1 | 118.1° | 119.8° |
| O5 | C23 | C20 | 120.0° | 120.0° |
| C23 | C20 | C21 | 123.5° | 120.1° |
| C23 | C20 | C19 | 117.6° | 120.2° |
| C20 | C21 | C22 | 120.7° | 119.8° |
| C21 | C20 | C19 | 118.9° | 119.7° |
| C20 | C21 | H25 | 119.7° | 120.1° |
| C21 | C22 | C17 | 119.4° | 120.1° |
| C22 | C21 | H25 | 119.7° | 120.1° |
| C21 | C22 | H26 | 120.3° | 119.9° |
| C20 | C19 | C18 | 120.8° | 119.8° |
| C20 | C19 | H23 | 119.6° | 120.1° |
| C5 | C | C1 | 124.0° | 120.3° |
| C | C5 | C4 | 118.1° | 119.5° |
| C | C5 | H5 | 120.9° | 120.3° |
| C | C1 | C2 | 117.8° | 120.7° |
| C | C1 | H4 | 121.1° | 119.7° |
| C22 | C17 | C18 | 120.9° | 120.3° |
| C22 | C17 | S | 119.3° | 119.8° |
| C17 | C22 | H26 | 120.3° | 119.9° |
| C5 | C4 | C6 | 121.4° | 121.4° |
| C5 | C4 | C3 | 119.3° | 120.6° |
| C4 | C5 | H5 | 120.9° | 120.1° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C1 | C2 | N1 | 122.3° | 120.0° |
| C2 | C1 | H4 | 121.1° | 119.6° |
| C19 | C18 | C17 | 119.4° | 120.2° |
| C18 | C19 | H23 | 119.6° | 120.1° |
| C19 | C18 | H24 | 120.3° | 119.9° |
| C18 | C17 | S | 119.8° | 119.9° |
| C17 | C18 | H24 | 120.3° | 119.9° |
| C17 | S | O3 | 107.6° | 106.4° |
| C17 | S | N1 | 109.0° | 107.2° |
| C17 | S | O4 | 107.0° | 106.4° |
| O3 | S | N1 | 109.9° | 106.4° |
| O3 | S | O4 | 119.1° | 123.1° |
| C6 | C4 | C3 | 119.3° | 118.0° |
| C4 | C6 | O | 122.2° | 122.1° |
| C4 | C6 | C7 | 115.2° | 115.8° |
| C4 | C3 | C2 | 121.0° | 119.0° |
| C4 | C3 | O1 | 122.4° | 120.6° |
| C3 | C2 | N1 | 118.0° | 120.1° |
| C2 | C3 | O1 | 116.5° | 120.4° |
| C2 | N1 | S | 126.5° | 120.0° |
| C2 | N1 | H1 | 105.0° | 119.9° |
| O | C6 | C7 | 122.6° | 122.1° |
| N1 | S | O4 | 104.0° | 106.4° |
| S | N1 | H1 | 105.1° | 120.0° |
| C6 | C7 | C8 | 121.3° | 118.1° |
| C6 | C7 | H2 | 119.3° | 120.9° |
| C3 | O1 | C8 | 118.0° | 121.3° |
| O1 | C8 | C7 | 123.6° | 123.1° |
| O1 | C8 | C9 | 114.3° | 118.4° |
| C7 | C8 | C9 | 121.8° | 118.5° |
| C8 | C7 | H2 | 119.4° | 120.9° |
| C8 | C9 | N | 116.0° | 120.0° |
| C8 | C9 | O2 | 121.0° | 120.0° |
| N | C9 | O2 | 122.9° | 120.0° |
| C9 | N | C10 | 122.5° | 120.1° |
| C9 | N | H27 | 118.8° | 120.0° |
| C12 | C13 | C14 | 111.1° | 109.4° |
| C13 | C12 | C11 | 112.1° | 109.5° |
| C12 | C13 | H37 | 109.1° | 109.4° |
| C12 | C13 | H38 | 109.0° | 109.4° |
| C13 | C12 | H39 | 108.8° | 109.5° |
| C13 | C12 | H40 | 108.8° | 109.5° |
| C13 | C14 | C15 | 110.7° | 109.5° |
| C13 | C14 | H35 | 109.2° | 109.5° |
| C13 | C14 | H36 | 109.2° | 109.5° |
| C14 | C13 | H37 | 109.1° | 109.5° |
| C14 | C13 | H38 | 109.1° | 109.5° |
| C12 | C11 | C10 | 111.5° | 109.5° |
| C12 | C11 | C16 | 109.3° | 109.5° |
| C12 | C11 | H30 | 108.4° | 109.5° |
| C11 | C12 | H39 | 108.8° | 109.5° |
| C11 | C12 | H40 | 108.8° | 109.5° |
| N | C10 | C11 | 111.7° | 109.5° |
| C10 | N | H27 | 118.7° | 120.0° |
| N | C10 | H28 | 108.9° | 109.4° |
| N | C10 | H29 | 108.9° | 109.4° |
| C10 | C11 | C16 | 110.3° | 109.4° |
| C11 | C10 | H28 | 108.9° | 109.5° |
| C11 | C10 | H29 | 108.9° | 109.5° |
| C10 | C11 | H30 | 108.8° | 109.4° |
| C11 | C16 | C15 | 111.8° | 109.4° |
| C16 | C11 | H30 | 108.5° | 109.5° |
| C11 | C16 | H31 | 108.9° | 109.4° |
| C11 | C16 | H32 | 108.9° | 109.5° |
| C14 | C15 | C16 | 110.6° | 109.5° |
| C14 | C15 | H33 | 109.2° | 109.5° |
| C14 | C15 | H34 | 109.2° | 109.5° |
| C15 | C14 | H35 | 109.2° | 109.5° |
| C15 | C14 | H36 | 109.1° | 109.5° |
| C15 | C16 | H31 | 108.9° | 109.5° |
| C15 | C16 | H32 | 108.9° | 109.4° |
| C16 | C15 | H33 | 109.2° | 109.5° |
| C16 | C15 | H34 | 109.2° | 109.5° |
| H7 | C31 | H8 | 109.5° | 109.5° |
| H9 | C30 | H10 | 109.5° | 109.4° |
| H11 | C29 | H12 | 109.5° | 109.5° |
| H13 | C28 | H14 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.5° | 109.4° |
| H17 | C26 | H18 | 109.5° | 109.4° |
| H19 | C25 | H20 | 109.5° | 109.4° |
| H21 | C24 | H22 | 109.4° | 109.4° |
| H28 | C10 | H29 | 109.5° | 109.4° |
| H31 | C16 | H32 | 109.4° | 109.5° |
| H33 | C15 | H34 | 109.5° | 109.5° |
| H35 | C14 | H36 | 109.5° | 109.4° |
| H37 | C13 | H38 | 109.4° | 109.5° |
| H39 | C12 | H40 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | C31 | N3 | H7 | 120.9° | 120.0° |
| C30 | C31 | N3 | H8 | 120.9° | 120.0° |
| C31 | C30 | O8 | H9 | 120.0° | 120.0° |
| C31 | C30 | O8 | H10 | 120.0° | 120.0° |
| C30 | C31 | N3 | N4 | 45.8° | 120.0° |
| C31 | C30 | O8 | C29 | 84.7° | 180.0° |
| C30 | C31 | H7 | H8 | 117.2° | 120.0° |
| C31 | C30 | H9 | H10 | 120.0° | 120.0° |
| N3 | C31 | C30 | O8 | 97.1° | 65.0° |
| C31 | N3 | N4 | N5 | 179.8° | 2.5° |
| N3 | C31 | H7 | H8 | 117.2° | 119.9° |
| N3 | C31 | C30 | H9 | 22.9° | 175.0° |
| N3 | C31 | C30 | H10 | 142.9° | 55.0° |
| C30 | O8 | C29 | C28 | 140.8° | 180.0° |
| O8 | C30 | C31 | H7 | 23.8° | 55.0° |
| O8 | C30 | C31 | H8 | 142.1° | 175.0° |
| O8 | C30 | H9 | H10 | 119.9° | 120.0° |
| C30 | O8 | C29 | H11 | 99.2° | 60.0° |
| C30 | O8 | C29 | H12 | 20.8° | 60.0° |
| N3 | N4 | N5 | H6 | 0.0° | 92.5° |
| N4 | N3 | C31 | H7 | 75.1° | 120.0° |
| N4 | N3 | C31 | H8 | 166.7° | 0.0° |
| O8 | C29 | C28 | H11 | 120.0° | 120.0° |
| O8 | C29 | C28 | H12 | 120.0° | 120.0° |
| O8 | C29 | C28 | O7 | 63.2° | 65.0° |
| C29 | O8 | C30 | H9 | 155.2° | 60.0° |
| C29 | O8 | C30 | H10 | 35.3° | 60.0° |
| O8 | C29 | H11 | H12 | 119.9° | 120.0° |
| O8 | C29 | C28 | H13 | 176.6° | 175.0° |
| O8 | C29 | C28 | H14 | 57.0° | 55.0° |
| C29 | C28 | O7 | H13 | 120.2° | 119.9° |
| C29 | C28 | O7 | H14 | 120.2° | 120.0° |
| C29 | C28 | O7 | C27 | 153.4° | 180.0° |
| C28 | C29 | H11 | H12 | 119.9° | 120.0° |
| C29 | C28 | H13 | H14 | 119.3° | 120.0° |
| C28 | O7 | C27 | C26 | 179.5° | 180.0° |
| O7 | C28 | C29 | H11 | 56.8° | 55.0° |
| O7 | C28 | C29 | H12 | 176.8° | 175.0° |
| O7 | C28 | H13 | H14 | 119.3° | 120.0° |
| C28 | O7 | C27 | H15 | 59.3° | 60.0° |
| C28 | O7 | C27 | H16 | 60.3° | 60.0° |
| O7 | C27 | C26 | H15 | 120.2° | 120.0° |
| O7 | C27 | C26 | H16 | 120.2° | 120.1° |
| O7 | C27 | C26 | O6 | 88.6° | 65.0° |
| C27 | O7 | C28 | H13 | 86.4° | 60.0° |
| C27 | O7 | C28 | H14 | 33.2° | 60.0° |
| O7 | C27 | H15 | H16 | 119.4° | 120.0° |
| O7 | C27 | C26 | H17 | 151.3° | 175.0° |
| O7 | C27 | C26 | H18 | 31.5° | 55.1° |
| C27 | C26 | O6 | H17 | 120.1° | 120.0° |
| C27 | C26 | O6 | H18 | 120.1° | 120.0° |
| C27 | C26 | O6 | C25 | 164.9° | 180.0° |
| C26 | C27 | H15 | H16 | 119.4° | 120.0° |
| C27 | C26 | H17 | H18 | 119.7° | 120.0° |
| C26 | O6 | C25 | C24 | 169.3° | 180.0° |
| O6 | C26 | C27 | H15 | 31.6° | 55.0° |
| O6 | C26 | C27 | H16 | 151.2° | 174.9° |
| O6 | C26 | H17 | H18 | 119.8° | 120.0° |
| C26 | O6 | C25 | H19 | 70.6° | 60.0° |
| C26 | O6 | C25 | H20 | 49.2° | 60.0° |
| O6 | C25 | C24 | H19 | 120.1° | 120.0° |
| O6 | C25 | C24 | H20 | 120.1° | 120.0° |
| O6 | C25 | C24 | N2 | 63.0° | 65.0° |
| C25 | O6 | C26 | H17 | 75.0° | 60.0° |
| C25 | O6 | C26 | H18 | 44.9° | 60.0° |
| O6 | C25 | H19 | H20 | 119.7° | 120.0° |
| O6 | C25 | C24 | H21 | 176.5° | 55.0° |
| O6 | C25 | C24 | H22 | 57.5° | 175.0° |
| C25 | C24 | N2 | H21 | 120.5° | 120.0° |
| C25 | C24 | N2 | H22 | 120.5° | 120.0° |
| C25 | C24 | N2 | C23 | 83.3° | 180.0° |
| C25 | C24 | N2 | H3 | 96.7° | 0.0° |
| C24 | C25 | H19 | H20 | 119.7° | 120.0° |
| C25 | C24 | H21 | H22 | 118.4° | 119.9° |
| C24 | N2 | C23 | H3 | 180.0° | 180.0° |
| C24 | N2 | C23 | O5 | 16.8° | 0.1° |
| C24 | N2 | C23 | C20 | 166.0° | 180.0° |
| N2 | C24 | C25 | H19 | 57.1° | 55.0° |
| N2 | C24 | C25 | H20 | 176.9° | 175.0° |
| N2 | C24 | H21 | H22 | 118.4° | 120.1° |
| N2 | C23 | O5 | C20 | 177.2° | 179.9° |
| N2 | C23 | C20 | C21 | 36.1° | 0.2° |
| N2 | C23 | C20 | C19 | 146.6° | 180.0° |
| C23 | N2 | C24 | H21 | 37.2° | 60.0° |
| C23 | N2 | C24 | H22 | 156.2° | 60.0° |
| F | C | C5 | C1 | 179.9° | 180.0° |
| F | C | C5 | C4 | 177.7° | 179.9° |
| F | C | C1 | C2 | 179.1° | 179.9° |
| F | C | C1 | H4 | 0.9° | 0.1° |
| F | C | C5 | H5 | 2.3° | 0.4° |
| O5 | C23 | C20 | C21 | 146.6° | 179.8° |
| O5 | C23 | C20 | C19 | 30.7° | 0.1° |
| O5 | C23 | N2 | H3 | 163.2° | 180.0° |
| C23 | C20 | C21 | C19 | 177.3° | 179.8° |
| C23 | C20 | C21 | C22 | 176.7° | 179.9° |
| C23 | C20 | C19 | C18 | 176.3° | 180.0° |
| C20 | C23 | N2 | H3 | 14.0° | 0.0° |
| C23 | C20 | C19 | H23 | 3.7° | 0.1° |
| C23 | C20 | C21 | H25 | 3.3° | 0.1° |
| C20 | C21 | C22 | H25 | 180.0° | 179.8° |
| C20 | C21 | C22 | C17 | 0.0° | 0.1° |
| C21 | C20 | C19 | C18 | 1.1° | 0.2° |
| C21 | C20 | C19 | H23 | 178.9° | 179.8° |
| C20 | C21 | C22 | H26 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.5° | 0.2° |
| C21 | C22 | C17 | H26 | 180.0° | 179.9° |
| C21 | C22 | C17 | C18 | 0.1° | 0.4° |
| C21 | C22 | C17 | S | 178.7° | 179.9° |
| C20 | C19 | C18 | H23 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 1.1° | 0.0° |
| C20 | C19 | C18 | H24 | 178.9° | 180.0° |
| C19 | C20 | C21 | H25 | 179.5° | 179.7° |
| C | C5 | C4 | H5 | 180.0° | 179.5° |
| C5 | C | C1 | C2 | 0.8° | 0.2° |
| C | C5 | C4 | C6 | 175.7° | 179.8° |
| C | C5 | C4 | C3 | 0.8° | 0.1° |
| C5 | C | C1 | H4 | 179.2° | 179.9° |
| C1 | C | C5 | C4 | 2.2° | 0.1° |
| C | C1 | C2 | H4 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 1.9° | 0.0° |
| C | C1 | C2 | N1 | 178.2° | 180.0° |
| C1 | C | C5 | H5 | 177.8° | 179.6° |
| C22 | C17 | C18 | C19 | 0.5° | 0.3° |
| C22 | C17 | C18 | S | 178.8° | 179.7° |
| C22 | C17 | S | O3 | 31.2° | 156.4° |
| C22 | C17 | S | N1 | 150.3° | 90.1° |
| C22 | C17 | S | O4 | 97.9° | 23.5° |
| C22 | C17 | C18 | H24 | 179.5° | 179.7° |
| C17 | C22 | C21 | H25 | 179.9° | 180.0° |
| C5 | C4 | C6 | C3 | 176.5° | 179.7° |
| C5 | C4 | C3 | C2 | 1.8° | 0.2° |
| C5 | C4 | C6 | O | 9.2° | 13.0° |
| C5 | C4 | C6 | C7 | 172.5° | 167.0° |
| C5 | C4 | C3 | O1 | 174.4° | 179.8° |
| C1 | C2 | C3 | C4 | 3.2° | 0.2° |
| C1 | C2 | C3 | N1 | 179.9° | 180.0° |
| C1 | C2 | N1 | S | 3.2° | 35.5° |
| C1 | C2 | C3 | O1 | 173.2° | 179.8° |
| C1 | C2 | N1 | H1 | 125.5° | 144.7° |
| C19 | C18 | C17 | H24 | 180.0° | 180.0° |
| C19 | C18 | C17 | S | 179.3° | 180.0° |
| C18 | C17 | S | O3 | 150.0° | 23.3° |
| C18 | C17 | S | N1 | 30.9° | 90.2° |
| C18 | C17 | S | O4 | 80.9° | 156.2° |
| C17 | C18 | C19 | H23 | 178.9° | 179.9° |
| C18 | C17 | C22 | H26 | 179.9° | 179.7° |
| C17 | S | O3 | N1 | 118.5° | 114.1° |
| C17 | S | O3 | O4 | 121.8° | 123.0° |
| C17 | S | N1 | C2 | 55.8° | 60.3° |
| C17 | S | N1 | O4 | 113.8° | 113.6° |
| C17 | S | N1 | H1 | 178.1° | 119.4° |
| S | C17 | C18 | H24 | 0.7° | 0.0° |
| S | C17 | C22 | H26 | 1.3° | 0.0° |
| O3 | S | N1 | C2 | 61.8° | 53.3° |
| O3 | S | N1 | O4 | 128.6° | 132.9° |
| O3 | S | N1 | H1 | 60.4° | 127.0° |
| C6 | C4 | C3 | C2 | 178.4° | 179.9° |
| C4 | C6 | O | C7 | 178.2° | 180.0° |
| C6 | C4 | C3 | O1 | 2.2° | 0.1° |
| C4 | C6 | C7 | C8 | 1.9° | 12.8° |
| C4 | C6 | C7 | H2 | 178.1° | 166.9° |
| C6 | C4 | C5 | H5 | 4.3° | 0.3° |
| C4 | C3 | C2 | O1 | 176.5° | 180.0° |
| C4 | C3 | C2 | N1 | 176.8° | 179.8° |
| C3 | C4 | C6 | O | 174.2° | 166.7° |
| C3 | C4 | C6 | C7 | 4.1° | 13.2° |
| C4 | C3 | O1 | C8 | 2.1° | 14.8° |
| C3 | C4 | C5 | H5 | 179.2° | 179.4° |
| C3 | C2 | N1 | S | 176.7° | 144.5° |
| C2 | C3 | O1 | C8 | 174.3° | 165.2° |
| C3 | C2 | N1 | H1 | 54.5° | 35.3° |
| C3 | C2 | C1 | H4 | 178.1° | 180.0° |
| C2 | N1 | S | H1 | 122.3° | 179.7° |
| C2 | N1 | S | O4 | 169.6° | 173.9° |
| N1 | C2 | C3 | O1 | 6.7° | 0.2° |
| N1 | C2 | C1 | H4 | 1.8° | 0.0° |
| O | C6 | C7 | C8 | 176.4° | 167.2° |
| O | C6 | C7 | H2 | 3.6° | 13.1° |
| O4 | S | N1 | H1 | 68.1° | 5.9° |
| C6 | C7 | C8 | O1 | 2.4° | 1.2° |
| C6 | C7 | C8 | H2 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 171.0° | 178.8° |
| C3 | O1 | C8 | C7 | 4.6° | 15.8° |
| C3 | O1 | C8 | C9 | 169.3° | 164.2° |
| O1 | C8 | C7 | C9 | 173.4° | 180.0° |
| O1 | C8 | C9 | N | 10.2° | 0.0° |
| O1 | C8 | C9 | O2 | 168.6° | 180.0° |
| O1 | C8 | C7 | H2 | 177.6° | 179.1° |
| C7 | C8 | C9 | N | 175.8° | 180.0° |
| C7 | C8 | C9 | O2 | 5.4° | 0.0° |
| C8 | C9 | N | O2 | 178.8° | 180.0° |
| C8 | C9 | N | C10 | 167.7° | 180.0° |
| C9 | C8 | C7 | H2 | 9.0° | 0.9° |
| C8 | C9 | N | H27 | 12.3° | 0.0° |
| C9 | N | C10 | H27 | 180.0° | 180.0° |
| C9 | N | C10 | C11 | 106.1° | 180.0° |
| C9 | N | C10 | H28 | 14.2° | 60.0° |
| C9 | N | C10 | H29 | 133.5° | 59.9° |
| O2 | C9 | N | C10 | 11.1° | 0.0° |
| O2 | C9 | N | H27 | 168.9° | 180.0° |
| C12 | C13 | C14 | H37 | 120.3° | 119.9° |
| C12 | C13 | C14 | H38 | 120.2° | 120.0° |
| C13 | C12 | C11 | H39 | 120.4° | 120.0° |
| C13 | C12 | C11 | H40 | 120.4° | 120.0° |
| C13 | C12 | C11 | C10 | 176.6° | 180.0° |
| C13 | C12 | C11 | C16 | 54.4° | 60.0° |
| C12 | C13 | C14 | C15 | 56.6° | 60.0° |
| C13 | C12 | C11 | H30 | 63.7° | 60.0° |
| C12 | C13 | C14 | H35 | 176.8° | 60.0° |
| C12 | C13 | C14 | H36 | 63.6° | 180.0° |
| C12 | C13 | H37 | H38 | 119.2° | 120.0° |
| C13 | C12 | H39 | H40 | 118.8° | 120.0° |
| C14 | C13 | C12 | C11 | 56.0° | 60.0° |
| C13 | C14 | C15 | H35 | 120.2° | 120.0° |
| C13 | C14 | C15 | H36 | 120.2° | 120.0° |
| C13 | C14 | C15 | C16 | 57.4° | 60.0° |
| C13 | C14 | C15 | H33 | 62.8° | 180.0° |
| C13 | C14 | C15 | H34 | 177.5° | 60.0° |
| C13 | C14 | H35 | H36 | 119.5° | 120.0° |
| C14 | C13 | H37 | H38 | 119.3° | 120.1° |
| C14 | C13 | C12 | H39 | 64.5° | 180.0° |
| C14 | C13 | C12 | H40 | 176.4° | 60.0° |
| C12 | C11 | C10 | N | 59.3° | 65.0° |
| C12 | C11 | C10 | C16 | 121.6° | 120.0° |
| C12 | C11 | C10 | H30 | 119.4° | 120.0° |
| C12 | C11 | C16 | H30 | 118.0° | 120.1° |
| C12 | C11 | C16 | C15 | 55.3° | 60.0° |
| C12 | C11 | C10 | H28 | 61.0° | 55.0° |
| C12 | C11 | C10 | H29 | 179.6° | 175.0° |
| C12 | C11 | C16 | H31 | 65.0° | 60.0° |
| C12 | C11 | C16 | H32 | 175.7° | 180.0° |
| C11 | C12 | C13 | H37 | 64.3° | 180.0° |
| C11 | C12 | C13 | H38 | 176.2° | 60.0° |
| C11 | C12 | H39 | H40 | 118.8° | 120.0° |
| N | C10 | C11 | H28 | 120.3° | 120.0° |
| N | C10 | C11 | H29 | 120.3° | 120.0° |
| N | C10 | C11 | C16 | 179.0° | 175.0° |
| N | C10 | H28 | H29 | 119.0° | 119.9° |
| N | C10 | C11 | H30 | 60.1° | 55.0° |
| C10 | C11 | C16 | H30 | 119.1° | 119.9° |
| C10 | C11 | C16 | C15 | 178.3° | 180.0° |
| C11 | C10 | N | H27 | 73.8° | 0.0° |
| C11 | C10 | H28 | H29 | 119.0° | 120.1° |
| C10 | C11 | C16 | H31 | 57.9° | 60.1° |
| C10 | C11 | C16 | H32 | 61.4° | 60.0° |
| C10 | C11 | C12 | H39 | 56.2° | 60.0° |
| C10 | C11 | C12 | H40 | 63.0° | 60.0° |
| C11 | C16 | C15 | C14 | 57.5° | 60.0° |
| C11 | C16 | C15 | H31 | 120.4° | 119.9° |
| C11 | C16 | C15 | H32 | 120.4° | 120.0° |
| C16 | C11 | C10 | H28 | 60.6° | 65.0° |
| C16 | C11 | C10 | H29 | 58.7° | 55.0° |
| C11 | C16 | H31 | H32 | 118.9° | 120.1° |
| C11 | C16 | C15 | H33 | 62.7° | 180.0° |
| C11 | C16 | C15 | H34 | 177.6° | 60.0° |
| C16 | C11 | C12 | H39 | 66.0° | 180.0° |
| C16 | C11 | C12 | H40 | 174.8° | 60.0° |
| C14 | C15 | C16 | H33 | 120.2° | 120.0° |
| C14 | C15 | C16 | H34 | 120.2° | 120.0° |
| C14 | C15 | C16 | H31 | 62.9° | 60.0° |
| C14 | C15 | C16 | H32 | 177.8° | 180.0° |
| C14 | C15 | H33 | H34 | 119.5° | 120.0° |
| C15 | C14 | H35 | H36 | 119.4° | 120.0° |
| C15 | C14 | C13 | H37 | 63.7° | 180.0° |
| C15 | C14 | C13 | H38 | 176.8° | 59.9° |
| C15 | C16 | C11 | H30 | 62.7° | 60.0° |
| C15 | C16 | H31 | H32 | 118.9° | 120.0° |
| C16 | C15 | H33 | H34 | 119.4° | 120.0° |
| C16 | C15 | C14 | H35 | 177.6° | 60.0° |
| C16 | C15 | C14 | H36 | 62.8° | 180.0° |
| H3 | N2 | C24 | H21 | 142.8° | 120.0° |
| H3 | N2 | C24 | H22 | 23.8° | 120.0° |
| H7 | C31 | C30 | H9 | 143.8° | 65.0° |
| H7 | C31 | C30 | H10 | 96.2° | 175.0° |
| H8 | C31 | C30 | H9 | 97.9° | 55.0° |
| H8 | C31 | C30 | H10 | 22.0° | 65.0° |
| H11 | C29 | C28 | H13 | 63.4° | 65.0° |
| H11 | C29 | C28 | H14 | 177.0° | 175.0° |
| H12 | C29 | C28 | H13 | 56.6° | 55.0° |
| H12 | C29 | C28 | H14 | 63.0° | 65.0° |
| H15 | C27 | C26 | H17 | 88.5° | 65.0° |
| H15 | C27 | C26 | H18 | 151.7° | 175.1° |
| H16 | C27 | C26 | H17 | 31.1° | 54.9° |
| H16 | C27 | C26 | H18 | 88.7° | 65.0° |
| H19 | C25 | C24 | H21 | 63.5° | 175.1° |
| H19 | C25 | C24 | H22 | 177.6° | 65.0° |
| H20 | C25 | C24 | H21 | 56.3° | 65.0° |
| H20 | C25 | C24 | H22 | 62.6° | 55.0° |
| H23 | C19 | C18 | H24 | 1.1° | 0.1° |
| H25 | C21 | C22 | H26 | 0.1° | 0.1° |
| H27 | N | C10 | H28 | 165.8° | 120.0° |
| H27 | N | C10 | H29 | 46.5° | 120.1° |
| H28 | C10 | C11 | H30 | 179.5° | 175.0° |
| H29 | C10 | C11 | H30 | 60.2° | 65.0° |
| H30 | C11 | C16 | H31 | 176.9° | 180.0° |
| H30 | C11 | C16 | H32 | 57.7° | 59.9° |
| H30 | C11 | C12 | H39 | 175.9° | 59.9° |
| H30 | C11 | C12 | H40 | 56.7° | 179.9° |
| H31 | C16 | C15 | H33 | 176.9° | 60.0° |
| H31 | C16 | C15 | H34 | 57.2° | 180.0° |
| H32 | C16 | C15 | H33 | 57.6° | 60.0° |
| H32 | C16 | C15 | H34 | 62.0° | 60.0° |
| H33 | C15 | C14 | H35 | 57.4° | 59.9° |
| H33 | C15 | C14 | H36 | 177.1° | 60.0° |
| H34 | C15 | C14 | H35 | 62.3° | 179.9° |
| H34 | C15 | C14 | H36 | 57.4° | 60.0° |
| H35 | C14 | C13 | H37 | 56.5° | 59.9° |
| H35 | C14 | C13 | H38 | 63.0° | 180.0° |
| H36 | C14 | C13 | H37 | 176.1° | 60.0° |
| H36 | C14 | C13 | H38 | 56.6° | 60.1° |
| H37 | C13 | C12 | H39 | 175.3° | 60.1° |
| H37 | C13 | C12 | H40 | 56.1° | 60.0° |
| H38 | C13 | C12 | H39 | 55.8° | 60.0° |
| H38 | C13 | C12 | H40 | 63.4° | 180.0° |
