RJC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.57Å | |
| C4 | F1 | sing | 1.40Å | 1.37Å | |
| C14 | C10 | sing | 1.52Å | 1.68Å | |
| C14 | C13 | sing | 1.54Å | 1.56Å | |
| C5 | C6 | sing | 1.53Å | 1.59Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | C10 | sing | 1.53Å | 1.52Å | |
| C6 | C1 | sing | 1.53Å | 1.52Å | |
| C6 | C31 | sing | 1.53Å | 1.53Å | |
| C11 | C9 | sing | 1.52Å | 1.54Å | |
| C11 | C15 | sing | 1.53Å | 1.29Å | |
| C7 | C8 | sing | 1.53Å | 1.60Å | |
| C7 | C29 | sing | 1.53Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | O5 | sing | 1.43Å | 1.36Å | |
| C9 | C10 | sing | 1.54Å | 1.59Å | |
| C12 | C13 | sing | 1.52Å | 1.60Å | |
| C12 | C17 | sing | 1.52Å | 1.31Å | |
| C12 | C32 | sing | 1.53Å | 1.56Å | |
| N1 | C21 | sing | 1.47Å | 1.49Å | |
| N1 | C22 | sing | 1.35Å | 1.48Å | |
| N2 | C22 | sing | 1.35Å | 1.47Å | |
| N2 | S1 | sing | 1.66Å | 1.73Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | O4 | sing | 1.43Å | 1.34Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C15 | C16 | sing | 1.55Å | 1.61Å | |
| C16 | C17 | sing | 1.55Å | 1.60Å | |
| C17 | C18 | sing | 1.53Å | 1.61Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C22 | O1 | doub | 1.22Å | 1.19Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | S1 | sing | 1.76Å | 1.85Å | |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| O2 | S1 | doub | 1.42Å | 1.69Å | |
| O3 | S1 | doub | 1.42Å | 1.69Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C2 | H28 | sing | 1.09Å | 1.10Å | |
| C2 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H34 | sing | 1.08Å | 1.08Å | |
| C25 | H35 | sing | 1.08Å | 1.08Å | |
| C26 | H36 | sing | 1.08Å | 1.08Å | |
| C27 | H37 | sing | 1.08Å | 1.08Å | |
| C28 | H38 | sing | 1.08Å | 1.08Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C32 | H47 | sing | 1.09Å | 1.10Å | |
| C32 | H48 | sing | 1.09Å | 1.10Å | |
| C32 | H49 | sing | 1.09Å | 1.10Å | |
| O4 | H50 | sing | 0.97Å | 0.95Å | |
| O5 | H51 | sing | 0.97Å | 0.95Å | |
| C11 | C12 | sing | 1.55Å | 1.70Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 111.8° | 109.4° |
| C5 | C4 | F1 | 110.7° | 109.5° |
| C4 | C5 | C6 | 112.9° | 109.6° |
| C4 | C5 | C7 | 116.1° | 109.5° |
| C5 | C4 | H1 | 107.1° | 109.5° |
| C4 | C5 | H4 | 106.7° | 109.4° |
| C3 | C4 | F1 | 111.0° | 109.5° |
| C4 | C3 | C2 | 111.3° | 109.5° |
| C4 | C3 | O4 | 107.3° | 109.5° |
| C3 | C4 | H1 | 106.7° | 109.5° |
| C4 | C3 | H16 | 109.9° | 109.5° |
| F1 | C4 | H1 | 109.4° | 109.5° |
| C10 | C14 | C13 | 112.9° | 111.5° |
| C14 | C10 | C6 | 113.5° | 110.0° |
| C14 | C10 | C9 | 111.9° | 111.6° |
| C10 | C14 | H2 | 108.6° | 109.1° |
| C10 | C14 | H3 | 108.6° | 109.1° |
| C14 | C10 | H10 | 105.7° | 108.9° |
| C14 | C13 | C12 | 113.1° | 107.3° |
| C13 | C14 | H2 | 108.6° | 109.1° |
| C13 | C14 | H3 | 108.6° | 109.1° |
| C14 | C13 | H12 | 108.6° | 109.9° |
| C14 | C13 | H13 | 108.5° | 109.9° |
| C6 | C5 | C7 | 107.7° | 109.6° |
| C5 | C6 | C10 | 110.7° | 109.5° |
| C5 | C6 | C1 | 108.1° | 109.6° |
| C5 | C6 | C31 | 107.6° | 109.4° |
| C6 | C5 | H4 | 106.1° | 109.4° |
| C5 | C7 | C8 | 111.6° | 109.6° |
| C5 | C7 | C29 | 111.2° | 109.5° |
| C7 | C5 | H4 | 106.7° | 109.3° |
| C5 | C7 | H7 | 105.4° | 109.4° |
| C10 | C6 | C1 | 116.6° | 109.6° |
| C10 | C6 | C31 | 106.8° | 109.4° |
| C6 | C10 | C9 | 111.3° | 109.1° |
| C6 | C10 | H10 | 107.3° | 108.9° |
| C1 | C6 | C31 | 106.5° | 109.3° |
| C6 | C1 | C2 | 110.3° | 109.5° |
| C6 | C1 | H17 | 109.3° | 109.4° |
| C6 | C1 | H18 | 109.3° | 109.5° |
| C6 | C31 | H44 | 109.5° | 109.5° |
| C6 | C31 | H45 | 109.5° | 109.5° |
| C6 | C31 | H46 | 109.4° | 109.5° |
| C9 | C11 | C15 | 109.4° | 115.9° |
| C11 | C9 | C8 | 108.5° | 110.4° |
| C11 | C9 | C10 | 110.6° | 107.3° |
| C9 | C11 | H5 | 110.0° | 110.3° |
| C11 | C9 | H9 | 108.7° | 109.7° |
| C9 | C11 | C12 | 112.4° | 107.1° |
| C11 | C15 | C16 | 99.6° | 102.9° |
| C15 | C11 | H5 | 114.1° | 110.4° |
| C11 | C15 | H19 | 111.9° | 110.7° |
| C11 | C15 | H20 | 111.9° | 110.7° |
| C15 | C11 | C12 | 102.8° | 101.7° |
| C8 | C7 | C29 | 117.0° | 109.5° |
| C7 | C8 | C9 | 106.9° | 109.5° |
| C7 | C8 | O5 | 114.2° | 109.4° |
| C8 | C7 | H7 | 104.8° | 109.4° |
| C7 | C8 | H8 | 107.8° | 109.4° |
| C7 | C29 | C30 | 115.9° | 109.5° |
| C29 | C7 | H7 | 105.8° | 109.4° |
| C7 | C29 | H39 | 107.9° | 109.5° |
| C7 | C29 | H40 | 107.8° | 109.4° |
| C9 | C8 | O5 | 107.9° | 109.5° |
| C8 | C9 | C10 | 112.0° | 109.1° |
| C9 | C8 | H8 | 108.7° | 109.5° |
| C8 | C9 | H9 | 108.8° | 109.8° |
| O5 | C8 | H8 | 111.1° | 109.5° |
| C8 | O5 | H51 | 109.5° | 114.1° |
| C10 | C9 | H9 | 108.1° | 110.5° |
| C9 | C10 | H10 | 106.6° | 108.3° |
| C13 | C12 | C17 | 119.3° | 116.6° |
| C13 | C12 | C32 | 108.5° | 109.7° |
| C12 | C13 | H12 | 108.6° | 109.8° |
| C12 | C13 | H13 | 108.6° | 109.9° |
| C13 | C12 | C11 | 108.9° | 107.4° |
| C17 | C12 | C32 | 112.3° | 109.8° |
| C12 | C17 | C16 | 103.1° | 105.4° |
| C12 | C17 | C18 | 118.5° | 110.3° |
| C12 | C17 | H23 | 112.1° | 110.2° |
| C17 | C12 | C11 | 99.3° | 103.3° |
| C12 | C32 | H47 | 109.5° | 109.5° |
| C12 | C32 | H48 | 109.5° | 109.5° |
| C12 | C32 | H49 | 109.5° | 109.5° |
| C32 | C12 | C11 | 107.6° | 109.7° |
| C21 | N1 | C22 | 121.4° | 119.9° |
| N1 | C21 | C20 | 107.7° | 109.4° |
| C21 | N1 | H14 | 119.3° | 120.0° |
| N1 | C21 | H32 | 109.9° | 109.5° |
| N1 | C21 | H33 | 109.9° | 109.5° |
| N1 | C22 | N2 | 121.1° | 120.0° |
| N1 | C22 | O1 | 120.4° | 120.0° |
| C22 | N1 | H14 | 119.3° | 120.0° |
| C22 | N2 | S1 | 113.9° | 120.0° |
| N2 | C22 | O1 | 118.5° | 120.0° |
| C22 | N2 | H15 | 123.0° | 120.0° |
| N2 | S1 | C23 | 109.5° | 107.2° |
| N2 | S1 | O2 | 110.3° | 106.4° |
| N2 | S1 | O3 | 106.6° | 106.4° |
| S1 | N2 | H15 | 123.0° | 120.0° |
| C2 | C3 | O4 | 104.6° | 109.4° |
| C3 | C2 | C1 | 112.7° | 109.5° |
| C2 | C3 | H16 | 110.3° | 109.5° |
| C3 | C2 | H28 | 108.6° | 109.5° |
| C3 | C2 | H29 | 108.6° | 109.5° |
| O4 | C3 | H16 | 113.4° | 109.5° |
| C3 | O4 | H50 | 109.5° | 114.0° |
| C2 | C1 | H17 | 109.3° | 109.5° |
| C2 | C1 | H18 | 109.3° | 109.5° |
| C1 | C2 | H28 | 108.6° | 109.5° |
| C1 | C2 | H29 | 108.7° | 109.4° |
| C15 | C16 | C17 | 104.5° | 106.4° |
| C16 | C15 | H19 | 111.9° | 110.8° |
| C16 | C15 | H20 | 111.9° | 110.8° |
| C15 | C16 | H21 | 110.7° | 110.0° |
| C15 | C16 | H22 | 110.7° | 110.1° |
| C16 | C17 | C18 | 106.7° | 110.3° |
| C17 | C16 | H21 | 110.7° | 110.1° |
| C17 | C16 | H22 | 110.7° | 110.1° |
| C16 | C17 | H23 | 108.0° | 110.3° |
| C17 | C18 | C19 | 114.5° | 109.5° |
| C17 | C18 | C20 | 105.5° | 109.5° |
| C18 | C17 | H23 | 107.9° | 110.3° |
| C17 | C18 | H24 | 108.0° | 109.5° |
| C19 | C18 | C20 | 110.3° | 109.4° |
| C19 | C18 | H24 | 109.3° | 109.4° |
| C18 | C19 | H25 | 109.5° | 109.5° |
| C18 | C19 | H26 | 109.5° | 109.5° |
| C18 | C19 | H27 | 109.5° | 109.4° |
| C18 | C20 | C21 | 113.6° | 109.5° |
| C20 | C18 | H24 | 109.0° | 109.4° |
| C18 | C20 | H30 | 108.4° | 109.4° |
| C18 | C20 | H31 | 108.4° | 109.5° |
| C21 | C20 | H30 | 108.4° | 109.4° |
| C21 | C20 | H31 | 108.5° | 109.5° |
| C20 | C21 | H32 | 109.9° | 109.5° |
| C20 | C21 | H33 | 109.9° | 109.4° |
| C24 | C23 | C28 | 120.9° | 120.0° |
| C24 | C23 | S1 | 119.7° | 120.0° |
| C23 | C24 | C25 | 119.6° | 119.9° |
| C23 | C24 | H34 | 120.2° | 120.0° |
| C28 | C23 | S1 | 119.4° | 120.0° |
| C23 | C28 | C27 | 119.7° | 120.0° |
| C23 | C28 | H38 | 120.1° | 120.0° |
| C23 | S1 | O2 | 109.6° | 106.4° |
| C23 | S1 | O3 | 110.2° | 106.4° |
| C24 | C25 | C26 | 119.5° | 120.0° |
| C25 | C24 | H34 | 120.3° | 120.1° |
| C24 | C25 | H35 | 120.3° | 119.9° |
| C25 | C26 | C27 | 121.0° | 120.0° |
| C26 | C25 | H35 | 120.2° | 120.0° |
| C25 | C26 | H36 | 119.5° | 120.0° |
| C26 | C27 | C28 | 119.3° | 120.0° |
| C27 | C26 | H36 | 119.5° | 120.0° |
| C26 | C27 | H37 | 120.3° | 120.0° |
| C28 | C27 | H37 | 120.4° | 120.1° |
| C27 | C28 | H38 | 120.1° | 120.0° |
| C30 | C29 | H39 | 107.8° | 109.5° |
| C30 | C29 | H40 | 107.8° | 109.5° |
| C29 | C30 | H41 | 109.5° | 109.5° |
| C29 | C30 | H42 | 109.5° | 109.5° |
| C29 | C30 | H43 | 109.5° | 109.5° |
| O2 | S1 | O3 | 110.6° | 123.2° |
| H2 | C14 | H3 | 109.5° | 109.0° |
| H5 | C11 | C12 | 108.0° | 111.1° |
| H12 | C13 | H13 | 109.4° | 109.9° |
| H17 | C1 | H18 | 109.4° | 109.5° |
| H19 | C15 | H20 | 109.4° | 110.8° |
| H21 | C16 | H22 | 109.5° | 110.1° |
| H25 | C19 | H26 | 109.5° | 109.5° |
| H25 | C19 | H27 | 109.5° | 109.4° |
| H26 | C19 | H27 | 109.4° | 109.5° |
| H28 | C2 | H29 | 109.5° | 109.5° |
| H30 | C20 | H31 | 109.4° | 109.4° |
| H32 | C21 | H33 | 109.5° | 109.5° |
| H39 | C29 | H40 | 109.5° | 109.5° |
| H41 | C30 | H42 | 109.5° | 109.4° |
| H41 | C30 | H43 | 109.5° | 109.4° |
| H42 | C30 | H43 | 109.5° | 109.5° |
| H44 | C31 | H45 | 109.5° | 109.4° |
| H44 | C31 | H46 | 109.4° | 109.4° |
| H45 | C31 | H46 | 109.5° | 109.4° |
| H47 | C32 | H48 | 109.5° | 109.5° |
| H47 | C32 | H49 | 109.5° | 109.5° |
| H48 | C32 | H49 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | F1 | 124.1° | 120.0° |
| C5 | C4 | C3 | H1 | 116.8° | 120.0° |
| C5 | C4 | F1 | H1 | 117.8° | 120.0° |
| C4 | C5 | C6 | C7 | 129.5° | 120.3° |
| C4 | C5 | C6 | H4 | 116.5° | 119.9° |
| C4 | C5 | C7 | H4 | 118.7° | 119.9° |
| C4 | C5 | C6 | C10 | 70.6° | 60.5° |
| C4 | C5 | C6 | C1 | 58.3° | 59.8° |
| C4 | C5 | C6 | C31 | 173.0° | 179.6° |
| C4 | C5 | C7 | C8 | 65.6° | 60.9° |
| C4 | C5 | C7 | C29 | 67.1° | 59.2° |
| C5 | C4 | C3 | C2 | 49.0° | 60.1° |
| C5 | C4 | C3 | O4 | 162.8° | 179.9° |
| C4 | C5 | C7 | H7 | 178.7° | 179.1° |
| C5 | C4 | C3 | H16 | 73.4° | 59.9° |
| C3 | C4 | F1 | H1 | 117.5° | 120.0° |
| C3 | C4 | C5 | C6 | 52.6° | 59.9° |
| C3 | C4 | C5 | C7 | 177.7° | 179.8° |
| C4 | C3 | C2 | O4 | 115.5° | 119.9° |
| C4 | C3 | C2 | H16 | 122.1° | 120.0° |
| C4 | C3 | O4 | H16 | 121.5° | 120.0° |
| C4 | C3 | C2 | C1 | 52.4° | 60.1° |
| C3 | C4 | C5 | H4 | 63.6° | 59.9° |
| C4 | C3 | C2 | H28 | 68.1° | 59.9° |
| C4 | C3 | C2 | H29 | 172.9° | 179.9° |
| C4 | C3 | O4 | H50 | 180.0° | 180.0° |
| F1 | C4 | C5 | C6 | 176.9° | 179.9° |
| F1 | C4 | C5 | C7 | 58.0° | 59.8° |
| F1 | C4 | C3 | C2 | 173.1° | 179.9° |
| F1 | C4 | C3 | O4 | 73.0° | 59.9° |
| F1 | C4 | C5 | H4 | 60.7° | 60.0° |
| F1 | C4 | C3 | H16 | 50.7° | 60.1° |
| C10 | C14 | C13 | H2 | 120.5° | 120.5° |
| C10 | C14 | C13 | H3 | 120.5° | 120.5° |
| C14 | C10 | C6 | C5 | 177.0° | 176.9° |
| C14 | C10 | C6 | C9 | 127.4° | 122.7° |
| C14 | C10 | C6 | H10 | 116.4° | 119.3° |
| C14 | C10 | C6 | C1 | 52.8° | 56.6° |
| C14 | C10 | C6 | C31 | 66.1° | 63.2° |
| C14 | C10 | C9 | C11 | 54.2° | 57.7° |
| C14 | C10 | C9 | C8 | 175.4° | 177.4° |
| C14 | C10 | C9 | H10 | 115.1° | 119.9° |
| C10 | C14 | C13 | C12 | 51.2° | 57.4° |
| C10 | C14 | H2 | H3 | 118.4° | 119.0° |
| C14 | C10 | C9 | H9 | 64.7° | 61.9° |
| C10 | C14 | C13 | H12 | 69.4° | 61.9° |
| C10 | C14 | C13 | H13 | 171.7° | 176.9° |
| C13 | C14 | C10 | C6 | 177.7° | 175.9° |
| C13 | C14 | C10 | C9 | 50.6° | 54.7° |
| C14 | C13 | C12 | H12 | 120.6° | 119.4° |
| C14 | C13 | C12 | H13 | 120.5° | 119.5° |
| C14 | C13 | C12 | C17 | 165.8° | 179.6° |
| C14 | C13 | C12 | C32 | 64.0° | 54.9° |
| C13 | C14 | H2 | H3 | 118.4° | 119.1° |
| C13 | C14 | C10 | H10 | 65.0° | 64.8° |
| C14 | C13 | H12 | H13 | 118.3° | 121.1° |
| C14 | C13 | C12 | C11 | 52.9° | 64.3° |
| C6 | C5 | C7 | H4 | 113.6° | 119.9° |
| C5 | C6 | C10 | C1 | 124.2° | 120.2° |
| C5 | C6 | C10 | C31 | 116.9° | 120.0° |
| C5 | C6 | C1 | C31 | 115.5° | 119.9° |
| C6 | C5 | C7 | C8 | 62.1° | 59.4° |
| C6 | C5 | C7 | C29 | 165.3° | 179.5° |
| C5 | C6 | C10 | C9 | 55.6° | 60.5° |
| C5 | C6 | C1 | C2 | 59.8° | 59.7° |
| C6 | C5 | C4 | H1 | 64.0° | 60.0° |
| C6 | C5 | C7 | H7 | 51.1° | 60.7° |
| C5 | C6 | C10 | H10 | 60.6° | 57.5° |
| C5 | C6 | C1 | H17 | 60.4° | 60.3° |
| C5 | C6 | C1 | H18 | 179.9° | 179.7° |
| C5 | C6 | C31 | H44 | 180.0° | 60.0° |
| C5 | C6 | C31 | H45 | 60.0° | 180.0° |
| C5 | C6 | C31 | H46 | 60.0° | 60.0° |
| C7 | C5 | C6 | C10 | 58.9° | 59.8° |
| C7 | C5 | C6 | C1 | 172.2° | 180.0° |
| C7 | C5 | C6 | C31 | 57.5° | 60.2° |
| C5 | C7 | C8 | C29 | 129.7° | 120.1° |
| C5 | C7 | C8 | H7 | 113.6° | 120.0° |
| C5 | C7 | C29 | H7 | 114.0° | 119.9° |
| C5 | C7 | C8 | C9 | 61.7° | 60.0° |
| C5 | C7 | C8 | O5 | 57.6° | 60.1° |
| C5 | C7 | C29 | C30 | 116.5° | 175.0° |
| C7 | C5 | C4 | H1 | 61.1° | 60.3° |
| C5 | C7 | C8 | H8 | 178.3° | 180.0° |
| C5 | C7 | C29 | H39 | 122.6° | 55.0° |
| C5 | C7 | C29 | H40 | 4.4° | 65.0° |
| C10 | C6 | C1 | C31 | 119.1° | 119.9° |
| C6 | C10 | C9 | C11 | 177.6° | 179.5° |
| C6 | C10 | C9 | C8 | 56.4° | 60.9° |
| C6 | C10 | C9 | H10 | 116.7° | 118.4° |
| C10 | C6 | C1 | C2 | 65.7° | 60.5° |
| C6 | C10 | C14 | H2 | 61.8° | 63.6° |
| C6 | C10 | C14 | H3 | 57.1° | 55.4° |
| C10 | C6 | C5 | H4 | 172.9° | 179.6° |
| C6 | C10 | C9 | H9 | 63.5° | 59.9° |
| C10 | C6 | C1 | H17 | 174.2° | 179.5° |
| C10 | C6 | C1 | H18 | 54.4° | 59.6° |
| C10 | C6 | C31 | H44 | 61.1° | 60.0° |
| C10 | C6 | C31 | H45 | 178.9° | 59.9° |
| C10 | C6 | C31 | H46 | 58.9° | 180.0° |
| C1 | C6 | C10 | C9 | 179.8° | 179.3° |
| C6 | C1 | C2 | C3 | 59.6° | 59.9° |
| C6 | C1 | C2 | H17 | 120.1° | 120.0° |
| C6 | C1 | C2 | H18 | 120.1° | 120.0° |
| C1 | C6 | C5 | H4 | 58.2° | 60.2° |
| C1 | C6 | C10 | H10 | 63.6° | 62.7° |
| C6 | C1 | H17 | H18 | 119.6° | 120.0° |
| C6 | C1 | C2 | H28 | 60.9° | 60.1° |
| C6 | C1 | C2 | H29 | 179.9° | 179.8° |
| C1 | C6 | C31 | H44 | 64.2° | 180.0° |
| C1 | C6 | C31 | H45 | 55.8° | 60.1° |
| C1 | C6 | C31 | H46 | 175.8° | 60.0° |
| C31 | C6 | C10 | C9 | 61.2° | 59.5° |
| C31 | C6 | C1 | C2 | 175.2° | 179.6° |
| C31 | C6 | C5 | H4 | 56.5° | 59.6° |
| C31 | C6 | C10 | H10 | 177.5° | 177.5° |
| C31 | C6 | C1 | H17 | 55.1° | 59.6° |
| C31 | C6 | C1 | H18 | 64.6° | 60.4° |
| C6 | C31 | H44 | H45 | 120.0° | 120.0° |
| C6 | C31 | H44 | H46 | 120.0° | 120.1° |
| C6 | C31 | H45 | H46 | 120.0° | 120.0° |
| C9 | C11 | C15 | H5 | 123.7° | 126.3° |
| C9 | C11 | C15 | C12 | 119.6° | 115.7° |
| C11 | C9 | C8 | C7 | 178.7° | 178.3° |
| C11 | C9 | C8 | C10 | 122.4° | 117.7° |
| C11 | C9 | C8 | H9 | 118.2° | 121.0° |
| C11 | C9 | C8 | O5 | 55.4° | 58.4° |
| C11 | C9 | C10 | H9 | 118.9° | 119.6° |
| C9 | C11 | C12 | C13 | 57.4° | 69.8° |
| C9 | C11 | C12 | C17 | 177.1° | 166.4° |
| C9 | C11 | C12 | C32 | 60.0° | 49.4° |
| C9 | C11 | C15 | C16 | 163.5° | 157.4° |
| C9 | C11 | H5 | C12 | 123.0° | 118.6° |
| C11 | C9 | C8 | H8 | 65.2° | 61.7° |
| C11 | C9 | C10 | H10 | 60.9° | 62.2° |
| C9 | C11 | C15 | H19 | 45.1° | 39.0° |
| C9 | C11 | C15 | H20 | 78.1° | 84.3° |
| C15 | C11 | C9 | C8 | 64.8° | 64.3° |
| C15 | C11 | C9 | C10 | 172.0° | 177.0° |
| C15 | C11 | C12 | C13 | 174.9° | 168.2° |
| C15 | C11 | C12 | C17 | 59.6° | 44.4° |
| C15 | C11 | C12 | C32 | 57.5° | 72.6° |
| C11 | C15 | C16 | H19 | 118.4° | 118.3° |
| C11 | C15 | C16 | H20 | 118.4° | 118.3° |
| C11 | C15 | C16 | C17 | 22.5° | 24.0° |
| C15 | C11 | H5 | C12 | 113.6° | 112.0° |
| C15 | C11 | C9 | H9 | 53.4° | 56.8° |
| C11 | C15 | H19 | H20 | 124.6° | 123.2° |
| C11 | C15 | C16 | H21 | 141.7° | 143.2° |
| C11 | C15 | C16 | H22 | 96.7° | 95.2° |
| C8 | C7 | C29 | H7 | 116.2° | 119.9° |
| C7 | C8 | C9 | O5 | 123.3° | 120.0° |
| C7 | C8 | C9 | H8 | 116.1° | 120.0° |
| C7 | C8 | O5 | H8 | 122.3° | 120.0° |
| C7 | C8 | C9 | C10 | 56.3° | 60.6° |
| C8 | C7 | C29 | C30 | 13.3° | 64.8° |
| C8 | C7 | C5 | H4 | 175.7° | 179.2° |
| C7 | C8 | C9 | H9 | 63.1° | 60.6° |
| C8 | C7 | C29 | H39 | 107.6° | 175.2° |
| C8 | C7 | C29 | H40 | 134.2° | 55.2° |
| C7 | C8 | O5 | H51 | 180.0° | 60.0° |
| C29 | C7 | C8 | C9 | 168.6° | 180.0° |
| C29 | C7 | C8 | O5 | 72.1° | 60.0° |
| C7 | C29 | C30 | H39 | 120.9° | 120.0° |
| C7 | C29 | C30 | H40 | 120.9° | 119.9° |
| C29 | C7 | C5 | H4 | 51.7° | 60.7° |
| C29 | C7 | C8 | H8 | 52.0° | 60.0° |
| C7 | C29 | H39 | H40 | 117.1° | 119.9° |
| C7 | C29 | C30 | H41 | 180.0° | 180.0° |
| C7 | C29 | C30 | H42 | 60.0° | 60.0° |
| C7 | C29 | C30 | H43 | 60.0° | 60.1° |
| C9 | C8 | O5 | H8 | 119.0° | 120.0° |
| C8 | C9 | C10 | H9 | 119.9° | 120.8° |
| C8 | C9 | C11 | H5 | 61.2° | 62.1° |
| C9 | C8 | C7 | H7 | 51.9° | 60.1° |
| C8 | C9 | C10 | H10 | 60.3° | 57.5° |
| C9 | C8 | O5 | H51 | 61.3° | 180.0° |
| C8 | C9 | C11 | C12 | 178.4° | 176.9° |
| O5 | C8 | C9 | C10 | 66.9° | 59.4° |
| O5 | C8 | C7 | H7 | 171.2° | 179.9° |
| O5 | C8 | C9 | H9 | 173.6° | 179.4° |
| C9 | C10 | C14 | H2 | 171.1° | 175.2° |
| C9 | C10 | C14 | H3 | 69.9° | 65.8° |
| C10 | C9 | C11 | H5 | 62.0° | 56.7° |
| C10 | C9 | C8 | H8 | 172.5° | 179.4° |
| C10 | C9 | C11 | C12 | 58.4° | 64.3° |
| C13 | C12 | C17 | C32 | 128.6° | 125.5° |
| C13 | C12 | C17 | C11 | 118.0° | 117.5° |
| C13 | C12 | C32 | C11 | 117.7° | 117.8° |
| C13 | C12 | C17 | C16 | 156.5° | 146.7° |
| C13 | C12 | C17 | C18 | 86.1° | 94.3° |
| C12 | C13 | C14 | H2 | 171.7° | 177.9° |
| C12 | C13 | C14 | H3 | 69.3° | 63.1° |
| C13 | C12 | C11 | H5 | 64.1° | 50.7° |
| C12 | C13 | H12 | H13 | 118.3° | 121.1° |
| C13 | C12 | C17 | H23 | 40.6° | 27.7° |
| C13 | C12 | C32 | H47 | 180.0° | 177.9° |
| C13 | C12 | C32 | H48 | 60.0° | 62.1° |
| C13 | C12 | C32 | H49 | 60.0° | 57.8° |
| C17 | C12 | C32 | C11 | 108.3° | 112.8° |
| C12 | C17 | C16 | C15 | 16.3° | 3.4° |
| C12 | C17 | C16 | C18 | 125.5° | 119.0° |
| C12 | C17 | C16 | H23 | 118.8° | 118.9° |
| C12 | C17 | C18 | H23 | 128.7° | 121.9° |
| C12 | C17 | C18 | C19 | 61.9° | 65.8° |
| C12 | C17 | C18 | C20 | 176.6° | 174.2° |
| C17 | C12 | C11 | H5 | 61.4° | 73.1° |
| C17 | C12 | C13 | H12 | 45.2° | 60.2° |
| C17 | C12 | C13 | H13 | 73.7° | 60.9° |
| C12 | C17 | C16 | H21 | 102.9° | 115.8° |
| C12 | C17 | C16 | H22 | 135.5° | 122.6° |
| C12 | C17 | C18 | H24 | 60.1° | 54.2° |
| C17 | C12 | C32 | H47 | 46.0° | 52.8° |
| C17 | C12 | C32 | H48 | 74.0° | 67.2° |
| C17 | C12 | C32 | H49 | 166.0° | 172.8° |
| C32 | C12 | C17 | C16 | 75.0° | 87.8° |
| C32 | C12 | C17 | C18 | 42.5° | 31.3° |
| C32 | C12 | C11 | H5 | 178.5° | 169.9° |
| C32 | C12 | C13 | H12 | 175.5° | 174.3° |
| C32 | C12 | C13 | H13 | 56.6° | 64.6° |
| C32 | C12 | C17 | H23 | 169.2° | 153.3° |
| C12 | C32 | H47 | H48 | 120.0° | 120.0° |
| C12 | C32 | H47 | H49 | 120.0° | 120.0° |
| C12 | C32 | H48 | H49 | 120.0° | 120.0° |
| C21 | N1 | C22 | H14 | 180.0° | 179.9° |
| C21 | N1 | C22 | N2 | 179.1° | 180.0° |
| N1 | C21 | C20 | C18 | 66.1° | 180.0° |
| N1 | C21 | C20 | H32 | 119.7° | 120.0° |
| N1 | C21 | C20 | H33 | 119.7° | 119.9° |
| C21 | N1 | C22 | O1 | 1.2° | 0.1° |
| N1 | C21 | C20 | H30 | 54.5° | 60.0° |
| N1 | C21 | C20 | H31 | 173.3° | 60.0° |
| N1 | C21 | H32 | H33 | 120.8° | 120.1° |
| N1 | C22 | N2 | O1 | 179.8° | 179.9° |
| N1 | C22 | N2 | S1 | 178.6° | 180.0° |
| C22 | N1 | C21 | C20 | 88.1° | 179.9° |
| N1 | C22 | N2 | H15 | 1.4° | 0.1° |
| C22 | N1 | C21 | H32 | 152.2° | 60.1° |
| C22 | N1 | C21 | H33 | 31.6° | 60.0° |
| C22 | N2 | S1 | H15 | 180.0° | 179.9° |
| C22 | N2 | S1 | C23 | 81.8° | 65.1° |
| C22 | N2 | S1 | O2 | 157.5° | 178.6° |
| C22 | N2 | S1 | O3 | 37.4° | 48.5° |
| N2 | C22 | N1 | H14 | 0.9° | 0.1° |
| S1 | N2 | C22 | O1 | 1.2° | 0.1° |
| N2 | S1 | C23 | C24 | 55.2° | 90.0° |
| N2 | S1 | C23 | C28 | 124.7° | 90.3° |
| N2 | S1 | C23 | O2 | 121.0° | 113.5° |
| N2 | S1 | C23 | O3 | 117.0° | 113.5° |
| N2 | S1 | O2 | O3 | 117.7° | 123.0° |
| C2 | C3 | O4 | H16 | 120.2° | 120.0° |
| C3 | C2 | C1 | H28 | 120.5° | 120.0° |
| C3 | C2 | C1 | H29 | 120.5° | 120.0° |
| C2 | C3 | C4 | H1 | 67.9° | 59.8° |
| C3 | C2 | C1 | H17 | 60.5° | 60.1° |
| C3 | C2 | C1 | H18 | 179.7° | 179.9° |
| C3 | C2 | H28 | H29 | 118.5° | 120.0° |
| C2 | C3 | O4 | H50 | 61.7° | 60.1° |
| O4 | C3 | C2 | C1 | 167.9° | 179.9° |
| O4 | C3 | C4 | H1 | 46.0° | 60.1° |
| O4 | C3 | C2 | H28 | 47.4° | 60.1° |
| O4 | C3 | C2 | H29 | 71.6° | 60.0° |
| C1 | C2 | C3 | H16 | 69.8° | 59.9° |
| C2 | C1 | H17 | H18 | 119.6° | 120.0° |
| C1 | C2 | H28 | H29 | 118.5° | 120.0° |
| C15 | C16 | C17 | H21 | 119.2° | 119.2° |
| C15 | C16 | C17 | H22 | 119.2° | 119.2° |
| C15 | C16 | C17 | C18 | 141.8° | 122.4° |
| C16 | C15 | C11 | H5 | 72.8° | 76.3° |
| C16 | C15 | H19 | H20 | 124.6° | 123.3° |
| C15 | C16 | H21 | H22 | 122.3° | 121.5° |
| C15 | C16 | C17 | H23 | 102.5° | 115.5° |
| C16 | C15 | C11 | C12 | 43.9° | 41.6° |
| C16 | C17 | C18 | H23 | 115.8° | 122.1° |
| C16 | C17 | C18 | C19 | 177.4° | 178.2° |
| C16 | C17 | C18 | C20 | 61.1° | 58.2° |
| C17 | C16 | C15 | H19 | 95.9° | 94.3° |
| C17 | C16 | C15 | H20 | 140.9° | 142.4° |
| C17 | C16 | H21 | H22 | 122.3° | 121.6° |
| C16 | C17 | C18 | H24 | 55.4° | 61.8° |
| C16 | C17 | C12 | C11 | 38.5° | 29.2° |
| C17 | C18 | C19 | C20 | 118.8° | 120.1° |
| C17 | C18 | C19 | H24 | 121.3° | 120.0° |
| C17 | C18 | C20 | H24 | 115.8° | 120.0° |
| C17 | C18 | C20 | C21 | 145.9° | 174.9° |
| C18 | C17 | C16 | H21 | 22.6° | 3.2° |
| C18 | C17 | C16 | H22 | 99.0° | 118.4° |
| C17 | C18 | C19 | H25 | 180.0° | 62.7° |
| C17 | C18 | C19 | H26 | 60.0° | 177.3° |
| C17 | C18 | C19 | H27 | 60.0° | 57.3° |
| C17 | C18 | C20 | H30 | 93.5° | 55.0° |
| C17 | C18 | C20 | H31 | 25.2° | 65.0° |
| C18 | C17 | C12 | C11 | 156.0° | 148.2° |
| C19 | C18 | C20 | H24 | 120.0° | 119.9° |
| C19 | C18 | C20 | C21 | 21.7° | 65.0° |
| C19 | C18 | C17 | H23 | 66.8° | 56.1° |
| C18 | C19 | H25 | H26 | 120.0° | 120.1° |
| C18 | C19 | H25 | H27 | 120.0° | 120.0° |
| C18 | C19 | H26 | H27 | 120.0° | 120.0° |
| C19 | C18 | C20 | H30 | 142.3° | 175.1° |
| C19 | C18 | C20 | H31 | 98.9° | 55.1° |
| C18 | C20 | C21 | H30 | 120.6° | 119.9° |
| C18 | C20 | C21 | H31 | 120.6° | 120.1° |
| C20 | C18 | C17 | H23 | 54.7° | 63.9° |
| C20 | C18 | C19 | H25 | 61.2° | 177.2° |
| C20 | C18 | C19 | H26 | 58.8° | 57.2° |
| C20 | C18 | C19 | H27 | 178.8° | 62.8° |
| C18 | C20 | H30 | H31 | 118.1° | 120.0° |
| C18 | C20 | C21 | H32 | 53.6° | 59.9° |
| C18 | C20 | C21 | H33 | 174.2° | 60.1° |
| C20 | C21 | N1 | H14 | 91.8° | 0.0° |
| C21 | C20 | C18 | H24 | 98.3° | 54.9° |
| C21 | C20 | H30 | H31 | 118.1° | 120.0° |
| C20 | C21 | H32 | H33 | 120.8° | 120.0° |
| O1 | C22 | N1 | H14 | 178.8° | 180.0° |
| O1 | C22 | N2 | H15 | 178.8° | 180.0° |
| C24 | C23 | C28 | S1 | 179.9° | 179.8° |
| C23 | C24 | C25 | H34 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C24 | C23 | C28 | C27 | 0.2° | 0.1° |
| C24 | C23 | S1 | O2 | 65.8° | 23.6° |
| C24 | C23 | S1 | O3 | 172.2° | 156.5° |
| C23 | C24 | C25 | H35 | 179.9° | 179.9° |
| C24 | C23 | C28 | H38 | 179.8° | 180.0° |
| C28 | C23 | C24 | C25 | 0.0° | 0.0° |
| C23 | C28 | C27 | C26 | 0.3° | 0.1° |
| C23 | C28 | C27 | H38 | 180.0° | 179.9° |
| C28 | C23 | S1 | O2 | 114.3° | 156.2° |
| C28 | C23 | S1 | O3 | 7.7° | 23.3° |
| C28 | C23 | C24 | H34 | 180.0° | 180.0° |
| C23 | C28 | C27 | H37 | 179.7° | 180.0° |
| S1 | C23 | C24 | C25 | 179.8° | 179.7° |
| S1 | C23 | C28 | C27 | 179.6° | 179.7° |
| C23 | S1 | O2 | O3 | 121.7° | 122.9° |
| C23 | S1 | N2 | H15 | 98.2° | 115.1° |
| S1 | C23 | C24 | H34 | 0.2° | 0.3° |
| S1 | C23 | C28 | H38 | 0.4° | 0.2° |
| C24 | C25 | C26 | H35 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.1° |
| C24 | C25 | C26 | H36 | 179.9° | 180.0° |
| C25 | C26 | C27 | H36 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.1° | 0.1° |
| C26 | C25 | C24 | H34 | 179.9° | 180.0° |
| C25 | C26 | C27 | H37 | 179.9° | 180.0° |
| C26 | C27 | C28 | H37 | 180.0° | 179.8° |
| C27 | C26 | C25 | H35 | 179.9° | 180.0° |
| C26 | C27 | C28 | H38 | 179.7° | 179.9° |
| C28 | C27 | C26 | H36 | 179.9° | 179.9° |
| C30 | C29 | C7 | H7 | 129.5° | 55.1° |
| C30 | C29 | H39 | H40 | 117.1° | 120.1° |
| C29 | C30 | H41 | H42 | 120.0° | 120.0° |
| C29 | C30 | H41 | H43 | 120.0° | 120.0° |
| C29 | C30 | H42 | H43 | 120.0° | 120.1° |
| O2 | S1 | N2 | H15 | 22.5° | 1.5° |
| O3 | S1 | N2 | H15 | 142.6° | 131.4° |
| H1 | C4 | C5 | H4 | 179.8° | 179.9° |
| H1 | C4 | C3 | H16 | 169.8° | 179.9° |
| H2 | C14 | C10 | H10 | 55.5° | 55.7° |
| H2 | C14 | C13 | H12 | 51.1° | 58.5° |
| H2 | C14 | C13 | H13 | 67.8° | 62.6° |
| H3 | C14 | C10 | H10 | 174.5° | 174.7° |
| H3 | C14 | C13 | H12 | 170.1° | 177.5° |
| H3 | C14 | C13 | H13 | 51.2° | 56.4° |
| H4 | C5 | C7 | H7 | 62.5° | 59.2° |
| H5 | C11 | C9 | H9 | 179.5° | 176.8° |
| H5 | C11 | C15 | H19 | 168.8° | 165.3° |
| H5 | C11 | C15 | H20 | 45.6° | 42.0° |
| H7 | C7 | C8 | H8 | 64.7° | 59.9° |
| H7 | C7 | C29 | H39 | 8.6° | 64.9° |
| H7 | C7 | C29 | H40 | 109.6° | 175.1° |
| H8 | C8 | C9 | H9 | 53.0° | 59.4° |
| H8 | C8 | O5 | H51 | 57.8° | 60.0° |
| H9 | C9 | C10 | H10 | 179.8° | 178.3° |
| H9 | C9 | C11 | C12 | 60.1° | 55.8° |
| H12 | C13 | C12 | C11 | 67.7° | 55.0° |
| H13 | C13 | C12 | C11 | 173.4° | 176.1° |
| H14 | N1 | C21 | H32 | 27.9° | 120.0° |
| H14 | N1 | C21 | H33 | 148.4° | 119.9° |
| H16 | C3 | C2 | H28 | 169.7° | 179.9° |
| H16 | C3 | C2 | H29 | 50.7° | 60.0° |
| H16 | C3 | O4 | H50 | 58.5° | 59.9° |
| H17 | C1 | C2 | H28 | 179.0° | 179.9° |
| H17 | C1 | C2 | H29 | 59.9° | 59.9° |
| H18 | C1 | C2 | H28 | 59.3° | 59.9° |
| H18 | C1 | C2 | H29 | 59.8° | 60.1° |
| H19 | C15 | C16 | H21 | 23.3° | 24.9° |
| H19 | C15 | C16 | H22 | 144.9° | 146.4° |
| H19 | C15 | C11 | C12 | 74.5° | 76.8° |
| H20 | C15 | C16 | H21 | 99.9° | 98.4° |
| H20 | C15 | C16 | H22 | 21.7° | 23.1° |
| H20 | C15 | C11 | C12 | 162.3° | 160.0° |
| H21 | C16 | C17 | H23 | 138.3° | 125.3° |
| H22 | C16 | C17 | H23 | 16.7° | 3.7° |
| H23 | C17 | C18 | H24 | 171.2° | 176.1° |
| H23 | C17 | C12 | C11 | 77.3° | 89.8° |
| H24 | C18 | C19 | H25 | 58.7° | 57.3° |
| H24 | C18 | C19 | H26 | 178.7° | 62.7° |
| H24 | C18 | C19 | H27 | 61.3° | 177.3° |
| H24 | C18 | C20 | H30 | 22.3° | 65.0° |
| H24 | C18 | C20 | H31 | 141.0° | 175.0° |
| H25 | C19 | H26 | H27 | 120.0° | 120.0° |
| H30 | C20 | C21 | H32 | 174.2° | 60.0° |
| H30 | C20 | C21 | H33 | 65.2° | 180.0° |
| H31 | C20 | C21 | H32 | 67.0° | 180.0° |
| H31 | C20 | C21 | H33 | 53.6° | 60.0° |
| H34 | C24 | C25 | H35 | 0.2° | 0.1° |
| H35 | C25 | C26 | H36 | 0.1° | 0.1° |
| H36 | C26 | C27 | H37 | 0.1° | 0.1° |
| H37 | C27 | C28 | H38 | 0.3° | 0.1° |
| H39 | C29 | C30 | H41 | 59.1° | 60.0° |
| H39 | C29 | C30 | H42 | 179.1° | 180.0° |
| H39 | C29 | C30 | H43 | 60.9° | 59.9° |
| H40 | C29 | C30 | H41 | 59.1° | 60.1° |
| H40 | C29 | C30 | H42 | 60.9° | 59.9° |
| H40 | C29 | C30 | H43 | 179.1° | 180.0° |
| H41 | C30 | H42 | H43 | 120.0° | 119.9° |
| H44 | C31 | H45 | H46 | 120.0° | 119.9° |
| H47 | C32 | H48 | H49 | 120.0° | 120.0° |
| H47 | C32 | C12 | C11 | 62.3° | 60.0° |
| H48 | C32 | C12 | C11 | 177.7° | 180.0° |
| H49 | C32 | C12 | C11 | 57.7° | 60.0° |
