3UD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C24 | sing | 1.35Å | 1.34Å | |
| CL2 | C23 | sing | 1.74Å | 1.74Å | |
| C36 | C35 | sing | 1.53Å | 1.53Å | |
| C36 | C12 | sing | 1.53Å | 1.53Å | |
| C35 | C12 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C25 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | N1 | sing | 1.46Å | 1.48Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C1 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| O1 | C17 | doub | 1.21Å | 1.23Å | |
| N1 | C17 | sing | 1.33Å | 1.40Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C13 | S1 | sing | 1.81Å | 1.83Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.50Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| N2 | C20 | sing | 1.35Å | 1.34Å | |
| N2 | C27 | sing | 1.39Å | 1.35Å | |
| C20 | O2 | doub | 1.21Å | 1.23Å | |
| C28 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.37Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.56Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C18 | C5 | sing | 1.53Å | 1.53Å | |
| C18 | C26 | sing | 1.53Å | 1.54Å | |
| C27 | C32 | sing | 1.39Å | 1.40Å | Aromatic |
| CL1 | C9 | sing | 1.74Å | 1.73Å | |
| C10 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | doub | 1.40Å | 1.39Å | Aromatic |
| O3 | S1 | doub | 1.42Å | 1.49Å | |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| C32 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| S1 | C14 | sing | 1.81Å | 1.82Å | |
| S1 | O4 | doub | 1.42Å | 1.50Å | |
| O6 | C33 | doub | 1.22Å | 1.25Å | |
| C4 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.40Å | 1.40Å | Aromatic |
| C30 | C33 | sing | 1.47Å | 1.53Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | O5 | sing | 1.36Å | 1.37Å | |
| C33 | O7 | sing | 1.35Å | 1.25Å | |
| C14 | C37 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| O5 | C34 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | H1 | sing | 1.09Å | 1.10Å | |
| C34 | H2 | sing | 1.09Å | 1.10Å | |
| C34 | H3 | sing | 1.09Å | 1.10Å | |
| C32 | H4 | sing | 1.08Å | 1.08Å | |
| O7 | H5 | sing | 0.97Å | 0.95Å | |
| C29 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C35 | H18 | sing | 1.09Å | 1.10Å | |
| C35 | H19 | sing | 1.09Å | 1.10Å | |
| C36 | H20 | sing | 1.09Å | 1.10Å | |
| C36 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C37 | H27 | sing | 1.09Å | 1.10Å | |
| C37 | H28 | sing | 1.09Å | 1.10Å | |
| C37 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C15 | H31 | sing | 1.09Å | 1.10Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.08Å | 1.08Å | |
| C22 | H35 | sing | 1.08Å | 1.08Å | |
| C21 | H36 | sing | 1.08Å | 1.08Å | |
| C3 | H37 | sing | 1.09Å | 1.10Å | |
| C10 | H38 | sing | 1.08Å | 1.08Å | |
| C8 | H39 | sing | 1.08Å | 1.08Å | |
| C7 | H40 | sing | 1.08Å | 1.08Å | |
| C6 | H41 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C24 | C23 | 121.9° | 120.0° |
| F1 | C24 | C25 | 117.1° | 120.0° |
| CL2 | C23 | C24 | 121.1° | 120.1° |
| CL2 | C23 | C22 | 118.4° | 120.0° |
| C35 | C36 | C12 | 60.2° | 60.0° |
| C36 | C35 | C12 | 59.9° | 60.0° |
| C36 | C35 | H18 | 120.0° | 117.5° |
| C36 | C35 | H19 | 120.0° | 117.5° |
| C35 | C36 | H20 | 119.9° | 117.5° |
| C35 | C36 | H21 | 120.0° | 117.5° |
| C36 | C12 | C35 | 59.9° | 60.0° |
| C36 | C12 | C11 | 116.1° | 117.5° |
| C36 | C12 | H17 | 118.1° | 117.5° |
| C12 | C36 | H20 | 119.9° | 117.5° |
| C12 | C36 | H21 | 119.9° | 117.5° |
| C35 | C12 | C11 | 113.4° | 117.5° |
| C35 | C12 | H17 | 118.0° | 117.5° |
| C12 | C35 | H18 | 120.0° | 117.5° |
| C12 | C35 | H19 | 120.0° | 117.5° |
| C23 | C24 | C25 | 121.0° | 120.0° |
| C24 | C23 | C22 | 120.5° | 119.9° |
| C24 | C25 | C1 | 118.8° | 120.0° |
| C24 | C25 | H34 | 120.6° | 120.0° |
| C23 | C22 | C21 | 118.5° | 120.0° |
| C23 | C22 | H35 | 120.8° | 120.0° |
| C12 | C11 | N1 | 113.7° | 109.5° |
| C12 | C11 | C13 | 111.2° | 109.5° |
| C12 | C11 | H16 | 107.8° | 109.5° |
| C11 | C12 | H17 | 118.2° | 115.5° |
| C25 | C1 | C21 | 120.0° | 120.0° |
| C25 | C1 | C2 | 121.3° | 120.0° |
| C1 | C25 | H34 | 120.6° | 120.0° |
| C22 | C21 | C1 | 121.1° | 120.1° |
| C21 | C22 | H35 | 120.7° | 120.0° |
| C22 | C21 | H36 | 119.4° | 120.0° |
| N1 | C11 | C13 | 107.9° | 109.5° |
| C11 | N1 | C17 | 120.2° | 117.9° |
| C11 | N1 | C2 | 116.2° | 118.0° |
| N1 | C11 | H16 | 108.5° | 109.5° |
| C11 | C13 | S1 | 114.9° | 109.5° |
| C13 | C11 | H16 | 107.6° | 109.4° |
| C11 | C13 | H22 | 108.1° | 109.5° |
| C11 | C13 | H23 | 108.1° | 109.4° |
| C21 | C1 | C2 | 118.6° | 120.0° |
| C1 | C21 | H36 | 119.5° | 119.9° |
| C1 | C2 | N1 | 112.4° | 109.3° |
| C1 | C2 | C3 | 107.9° | 109.3° |
| C1 | C2 | H33 | 107.5° | 109.1° |
| O1 | C17 | N1 | 119.6° | 118.3° |
| O1 | C17 | C18 | 118.1° | 118.2° |
| C17 | N1 | C2 | 122.8° | 124.1° |
| N1 | C17 | C18 | 122.3° | 123.5° |
| N1 | C2 | C3 | 112.9° | 110.5° |
| N1 | C2 | H33 | 108.5° | 109.3° |
| C13 | S1 | O3 | 108.4° | 108.6° |
| C13 | S1 | C14 | 108.6° | 101.9° |
| C13 | S1 | O4 | 110.9° | 108.6° |
| S1 | C13 | H22 | 108.1° | 109.5° |
| S1 | C13 | H23 | 108.1° | 109.4° |
| C20 | C19 | C18 | 115.2° | 109.4° |
| C19 | C20 | N2 | 114.1° | 120.0° |
| C19 | C20 | O2 | 119.6° | 120.0° |
| C20 | C19 | H9 | 108.0° | 109.5° |
| C20 | C19 | H10 | 108.0° | 109.5° |
| C19 | C18 | C17 | 108.9° | 109.4° |
| C19 | C18 | C5 | 111.4° | 109.4° |
| C19 | C18 | C26 | 110.6° | 109.4° |
| C18 | C19 | H9 | 108.0° | 109.5° |
| C18 | C19 | H10 | 108.0° | 109.5° |
| C17 | C18 | C5 | 110.8° | 109.9° |
| C17 | C18 | C26 | 106.3° | 109.4° |
| C2 | C3 | C4 | 107.7° | 109.6° |
| C2 | C3 | C5 | 110.1° | 108.6° |
| C3 | C2 | H33 | 107.4° | 109.4° |
| C2 | C3 | H37 | 108.5° | 109.6° |
| C20 | N2 | C27 | 127.0° | 120.0° |
| N2 | C20 | O2 | 126.3° | 120.0° |
| C20 | N2 | H8 | 116.5° | 119.9° |
| N2 | C27 | C28 | 116.5° | 119.9° |
| N2 | C27 | C32 | 124.8° | 119.9° |
| C27 | N2 | H8 | 116.5° | 120.1° |
| C27 | C28 | C29 | 121.0° | 120.4° |
| C28 | C27 | C32 | 118.7° | 120.2° |
| C27 | C28 | H7 | 119.5° | 119.8° |
| C28 | C29 | C30 | 120.0° | 120.1° |
| C28 | C29 | H6 | 120.0° | 120.0° |
| C29 | C28 | H7 | 119.5° | 119.8° |
| C4 | C3 | C5 | 113.1° | 109.6° |
| C3 | C4 | C10 | 120.1° | 120.0° |
| C3 | C4 | C6 | 121.0° | 120.0° |
| C4 | C3 | H37 | 108.5° | 109.6° |
| C3 | C5 | C18 | 110.8° | 108.4° |
| C3 | C5 | H11 | 109.1° | 109.7° |
| C3 | C5 | H12 | 109.1° | 109.7° |
| C5 | C3 | H37 | 108.8° | 109.8° |
| C5 | C18 | C26 | 108.6° | 109.4° |
| C18 | C5 | H11 | 109.1° | 109.7° |
| C18 | C5 | H12 | 109.1° | 109.7° |
| C18 | C26 | H13 | 109.5° | 109.5° |
| C18 | C26 | H14 | 109.5° | 109.4° |
| C18 | C26 | H15 | 109.4° | 109.5° |
| C27 | C32 | C31 | 120.6° | 119.9° |
| C27 | C32 | H4 | 119.7° | 120.0° |
| CL1 | C9 | C10 | 119.2° | 120.0° |
| CL1 | C9 | C8 | 120.1° | 120.0° |
| C4 | C10 | C9 | 120.4° | 120.0° |
| C10 | C4 | C6 | 118.9° | 120.0° |
| C4 | C10 | H38 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.7° | 120.0° |
| C9 | C10 | H38 | 119.8° | 120.0° |
| C29 | C30 | C31 | 120.1° | 119.8° |
| C29 | C30 | C33 | 119.4° | 120.1° |
| C30 | C29 | H6 | 120.0° | 119.9° |
| O3 | S1 | C14 | 110.1° | 108.6° |
| O3 | S1 | O4 | 112.3° | 119.2° |
| C16 | C14 | S1 | 108.1° | 109.5° |
| C16 | C14 | C37 | 111.7° | 109.5° |
| C16 | C14 | C15 | 110.4° | 109.5° |
| C14 | C16 | H24 | 109.5° | 109.5° |
| C14 | C16 | H25 | 109.5° | 109.5° |
| C14 | C16 | H26 | 109.5° | 109.4° |
| C32 | C31 | C30 | 119.6° | 119.7° |
| C32 | C31 | O5 | 122.3° | 120.2° |
| C31 | C32 | H4 | 119.7° | 120.1° |
| C14 | S1 | O4 | 106.5° | 108.6° |
| S1 | C14 | C37 | 107.2° | 109.5° |
| S1 | C14 | C15 | 108.1° | 109.5° |
| O6 | C33 | C30 | 117.6° | 120.0° |
| O6 | C33 | O7 | 124.7° | 120.0° |
| C4 | C6 | C7 | 120.2° | 120.0° |
| C4 | C6 | H41 | 119.9° | 120.0° |
| C31 | C30 | C33 | 120.5° | 120.1° |
| C30 | C31 | O5 | 118.1° | 120.2° |
| C30 | C33 | O7 | 117.7° | 120.0° |
| C9 | C8 | C7 | 119.4° | 119.9° |
| C9 | C8 | H39 | 120.3° | 120.0° |
| C31 | O5 | C34 | 116.7° | 117.0° |
| C33 | O7 | H5 | 109.5° | 117.0° |
| C37 | C14 | C15 | 111.2° | 109.4° |
| C14 | C37 | H27 | 109.5° | 109.5° |
| C14 | C37 | H28 | 109.5° | 109.5° |
| C14 | C37 | H29 | 109.5° | 109.4° |
| C14 | C15 | H30 | 109.5° | 109.5° |
| C14 | C15 | H31 | 109.4° | 109.5° |
| C14 | C15 | H32 | 109.5° | 109.5° |
| O5 | C34 | H1 | 109.5° | 109.4° |
| O5 | C34 | H2 | 109.5° | 109.4° |
| O5 | C34 | H3 | 109.4° | 109.5° |
| C6 | C7 | C8 | 120.4° | 120.1° |
| C6 | C7 | H40 | 119.8° | 120.0° |
| C7 | C6 | H41 | 119.9° | 120.0° |
| C7 | C8 | H39 | 120.3° | 120.0° |
| C8 | C7 | H40 | 119.8° | 119.9° |
| H1 | C34 | H2 | 109.5° | 109.4° |
| H1 | C34 | H3 | 109.4° | 109.5° |
| H2 | C34 | H3 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.5° | 109.7° |
| H13 | C26 | H14 | 109.5° | 109.5° |
| H13 | C26 | H15 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.5° | 109.4° |
| H18 | C35 | H19 | 109.5° | 115.6° |
| H20 | C36 | H21 | 109.5° | 115.5° |
| H22 | C13 | H23 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.5° |
| H24 | C16 | H26 | 109.5° | 109.5° |
| H25 | C16 | H26 | 109.5° | 109.5° |
| H27 | C37 | H28 | 109.5° | 109.5° |
| H27 | C37 | H29 | 109.5° | 109.4° |
| H28 | C37 | H29 | 109.5° | 109.4° |
| H30 | C15 | H31 | 109.5° | 109.4° |
| H30 | C15 | H32 | 109.4° | 109.4° |
| H31 | C15 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C24 | C23 | CL2 | 2.0° | 0.0° |
| F1 | C24 | C23 | C25 | 179.8° | 180.0° |
| F1 | C24 | C23 | C22 | 179.4° | 180.0° |
| F1 | C24 | C25 | C1 | 179.1° | 180.0° |
| F1 | C24 | C25 | H34 | 0.9° | 0.0° |
| CL2 | C23 | C24 | C22 | 178.5° | 180.0° |
| CL2 | C23 | C24 | C25 | 178.1° | 180.0° |
| CL2 | C23 | C22 | C21 | 178.5° | 180.0° |
| CL2 | C23 | C22 | H35 | 1.5° | 0.0° |
| C35 | C36 | C12 | H20 | 109.5° | 107.5° |
| C35 | C36 | C12 | H21 | 109.5° | 107.5° |
| C36 | C35 | C12 | H18 | 109.4° | 107.5° |
| C36 | C35 | C12 | H19 | 109.5° | 107.5° |
| C35 | C36 | C12 | C11 | 103.2° | 107.5° |
| C35 | C36 | C12 | H17 | 107.8° | 107.5° |
| C36 | C35 | H18 | H19 | 144.8° | 145.7° |
| C35 | C36 | H20 | H21 | 144.7° | 145.7° |
| C36 | C12 | C11 | H17 | 149.0° | 145.7° |
| C36 | C12 | C11 | N1 | 96.1° | 111.3° |
| C36 | C12 | C11 | C13 | 142.0° | 128.7° |
| C36 | C12 | C11 | H16 | 24.2° | 8.8° |
| C12 | C36 | H20 | H21 | 144.6° | 145.7° |
| C35 | C12 | C11 | H17 | 144.4° | 145.6° |
| C35 | C12 | C11 | N1 | 162.7° | 179.9° |
| C35 | C12 | C11 | C13 | 75.3° | 60.0° |
| C35 | C12 | C11 | H16 | 42.4° | 59.9° |
| C12 | C35 | H18 | H19 | 144.8° | 145.7° |
| C23 | C24 | C25 | C1 | 0.8° | 0.0° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C23 | C24 | C25 | H34 | 179.2° | 180.0° |
| C24 | C23 | C22 | H35 | 179.9° | 180.0° |
| C25 | C24 | C23 | C22 | 0.4° | 0.0° |
| C24 | C25 | C1 | H34 | 180.0° | 180.0° |
| C24 | C25 | C1 | C21 | 0.9° | 0.1° |
| C24 | C25 | C1 | C2 | 179.0° | 179.7° |
| C23 | C22 | C21 | H35 | 180.0° | 180.0° |
| C23 | C22 | C21 | C1 | 0.1° | 0.0° |
| C23 | C22 | C21 | H36 | 179.9° | 179.7° |
| C12 | C11 | N1 | C13 | 123.8° | 120.0° |
| C12 | C11 | N1 | H16 | 119.9° | 120.1° |
| C12 | C11 | C13 | H16 | 117.9° | 120.0° |
| C12 | C11 | N1 | C17 | 66.1° | 60.0° |
| C12 | C11 | N1 | C2 | 124.0° | 120.0° |
| C12 | C11 | C13 | S1 | 174.8° | 175.0° |
| C11 | C12 | C35 | H18 | 1.8° | 145.0° |
| C11 | C12 | C35 | H19 | 142.9° | 0.1° |
| C11 | C12 | C36 | H20 | 147.3° | 0.0° |
| C11 | C12 | C36 | H21 | 6.4° | 145.0° |
| C12 | C11 | C13 | H22 | 54.0° | 55.0° |
| C12 | C11 | C13 | H23 | 64.4° | 65.0° |
| C25 | C1 | C21 | C22 | 0.5° | 0.1° |
| C25 | C1 | C21 | C2 | 178.2° | 179.8° |
| C25 | C1 | C2 | N1 | 63.8° | 39.7° |
| C25 | C1 | C2 | C3 | 61.3° | 81.2° |
| C25 | C1 | C2 | H33 | 176.9° | 159.2° |
| C25 | C1 | C21 | H36 | 179.5° | 179.8° |
| C22 | C21 | C1 | H36 | 180.0° | 179.7° |
| C22 | C21 | C1 | C2 | 178.8° | 179.7° |
| N1 | C11 | C13 | H16 | 116.8° | 119.9° |
| C11 | N1 | C2 | C1 | 50.6° | 40.6° |
| C11 | N1 | C17 | O1 | 9.5° | 2.3° |
| C11 | N1 | C17 | C2 | 169.2° | 180.0° |
| N1 | C11 | C13 | S1 | 59.9° | 64.9° |
| C11 | N1 | C17 | C18 | 173.0° | 177.7° |
| C11 | N1 | C2 | C3 | 173.0° | 160.8° |
| N1 | C11 | C12 | H17 | 52.9° | 34.5° |
| N1 | C11 | C13 | H22 | 179.3° | 175.0° |
| N1 | C11 | C13 | H23 | 60.9° | 55.0° |
| C11 | N1 | C2 | H33 | 68.1° | 78.7° |
| C13 | C11 | N1 | C17 | 57.7° | 60.0° |
| C13 | C11 | N1 | C2 | 112.2° | 119.9° |
| C11 | C13 | S1 | H22 | 120.8° | 120.1° |
| C11 | C13 | S1 | H23 | 120.8° | 120.0° |
| C11 | C13 | S1 | O3 | 58.6° | 65.4° |
| C11 | C13 | S1 | C14 | 178.2° | 180.0° |
| C11 | C13 | S1 | O4 | 65.0° | 65.5° |
| C13 | C11 | C12 | H17 | 69.1° | 85.6° |
| C11 | C13 | H22 | H23 | 117.5° | 120.0° |
| C21 | C1 | C2 | N1 | 118.0° | 140.0° |
| C21 | C1 | C2 | C3 | 116.9° | 99.0° |
| C21 | C1 | C2 | H33 | 1.3° | 20.6° |
| C21 | C1 | C25 | H34 | 179.1° | 180.0° |
| C1 | C21 | C22 | H35 | 179.9° | 180.0° |
| C1 | C2 | N1 | C17 | 139.7° | 139.4° |
| C1 | C2 | N1 | C3 | 122.4° | 120.3° |
| C1 | C2 | N1 | H33 | 118.7° | 119.3° |
| C1 | C2 | C3 | H33 | 115.6° | 119.4° |
| C1 | C2 | C3 | C4 | 65.0° | 69.2° |
| C1 | C2 | C3 | C5 | 171.3° | 171.1° |
| C2 | C1 | C25 | H34 | 1.0° | 0.2° |
| C2 | C1 | C21 | H36 | 1.2° | 0.0° |
| C1 | C2 | C3 | H37 | 52.3° | 51.1° |
| O1 | C17 | N1 | C18 | 177.5° | 180.0° |
| O1 | C17 | N1 | C2 | 178.7° | 177.7° |
| O1 | C17 | C18 | C19 | 73.6° | 77.5° |
| O1 | C17 | C18 | C5 | 163.4° | 162.4° |
| O1 | C17 | C18 | C26 | 45.6° | 42.3° |
| N1 | C17 | C18 | C19 | 103.9° | 102.5° |
| C17 | N1 | C2 | C3 | 17.4° | 19.2° |
| N1 | C17 | C18 | C5 | 19.0° | 17.6° |
| N1 | C17 | C18 | C26 | 136.9° | 137.7° |
| C17 | N1 | C11 | H16 | 174.0° | 179.9° |
| C17 | N1 | C2 | H33 | 101.5° | 101.2° |
| C2 | N1 | C17 | C18 | 3.7° | 2.3° |
| N1 | C2 | C3 | H33 | 119.5° | 120.4° |
| N1 | C2 | C3 | C4 | 170.2° | 170.5° |
| N1 | C2 | C3 | C5 | 46.4° | 50.8° |
| C2 | N1 | C11 | H16 | 4.1° | 0.0° |
| N1 | C2 | C3 | H37 | 72.6° | 69.1° |
| C13 | S1 | O3 | C14 | 118.6° | 110.1° |
| C13 | S1 | O3 | O4 | 122.8° | 125.0° |
| C13 | S1 | C14 | C16 | 57.8° | 60.0° |
| C13 | S1 | C14 | O4 | 119.5° | 114.5° |
| C13 | S1 | C14 | C37 | 62.7° | 60.1° |
| C13 | S1 | C14 | C15 | 177.3° | 180.0° |
| S1 | C13 | C11 | H16 | 57.0° | 55.0° |
| S1 | C13 | H22 | H23 | 117.6° | 120.0° |
| C20 | C19 | C18 | H9 | 120.8° | 120.0° |
| C20 | C19 | C18 | H10 | 120.8° | 120.0° |
| C20 | C19 | C18 | C17 | 164.9° | 59.6° |
| C19 | C20 | N2 | O2 | 180.0° | 180.0° |
| C19 | C20 | N2 | C27 | 176.9° | 175.4° |
| C20 | C19 | C18 | C5 | 72.5° | 180.0° |
| C20 | C19 | C18 | C26 | 48.4° | 60.2° |
| C19 | C20 | N2 | H8 | 3.1° | 4.6° |
| C20 | C19 | H9 | H10 | 117.4° | 120.0° |
| C19 | C18 | C17 | C5 | 122.9° | 120.1° |
| C19 | C18 | C17 | C26 | 119.2° | 119.8° |
| C18 | C19 | C20 | N2 | 107.9° | 180.0° |
| C18 | C19 | C20 | O2 | 72.1° | 0.0° |
| C19 | C18 | C5 | C3 | 73.2° | 71.2° |
| C19 | C18 | C5 | C26 | 122.1° | 119.8° |
| C18 | C19 | H9 | H10 | 117.4° | 120.0° |
| C19 | C18 | C5 | H11 | 47.0° | 169.1° |
| C19 | C18 | C5 | H12 | 166.6° | 48.6° |
| C19 | C18 | C26 | H13 | 180.0° | 60.0° |
| C19 | C18 | C26 | H14 | 60.0° | 180.0° |
| C19 | C18 | C26 | H15 | 60.0° | 60.0° |
| C17 | C18 | C5 | C3 | 48.3° | 48.9° |
| C17 | C18 | C5 | C26 | 116.4° | 120.1° |
| C17 | C18 | C19 | H9 | 74.3° | 179.6° |
| C17 | C18 | C19 | H10 | 44.1° | 60.4° |
| C17 | C18 | C5 | H11 | 168.5° | 70.8° |
| C17 | C18 | C5 | H12 | 71.9° | 168.7° |
| C17 | C18 | C26 | H13 | 61.9° | 179.8° |
| C17 | C18 | C26 | H14 | 58.1° | 60.2° |
| C17 | C18 | C26 | H15 | 178.1° | 59.8° |
| C2 | C3 | C4 | C5 | 121.9° | 119.1° |
| C2 | C3 | C4 | H37 | 117.2° | 120.3° |
| C2 | C3 | C5 | H37 | 118.8° | 119.9° |
| C2 | C3 | C5 | C18 | 63.4° | 67.6° |
| C2 | C3 | C4 | C10 | 105.2° | 60.3° |
| C2 | C3 | C4 | C6 | 73.7° | 120.1° |
| C2 | C3 | C5 | H11 | 176.4° | 52.1° |
| C2 | C3 | C5 | H12 | 56.8° | 172.7° |
| C20 | N2 | C27 | H8 | 180.0° | 180.0° |
| C20 | N2 | C27 | C28 | 166.0° | 35.2° |
| C20 | N2 | C27 | C32 | 14.9° | 145.1° |
| N2 | C20 | C19 | H9 | 131.3° | 60.0° |
| N2 | C20 | C19 | H10 | 13.0° | 60.0° |
| C27 | N2 | C20 | O2 | 3.1° | 4.6° |
| N2 | C27 | C28 | C32 | 179.2° | 179.7° |
| N2 | C27 | C28 | C29 | 179.6° | 180.0° |
| N2 | C27 | C32 | C31 | 179.4° | 179.7° |
| N2 | C27 | C32 | H4 | 0.5° | 0.3° |
| N2 | C27 | C28 | H7 | 0.4° | 0.3° |
| O2 | C20 | N2 | H8 | 176.9° | 175.4° |
| O2 | C20 | C19 | H9 | 48.7° | 120.0° |
| O2 | C20 | C19 | H10 | 167.0° | 120.0° |
| C27 | C28 | C29 | H7 | 180.0° | 179.7° |
| C27 | C28 | C29 | C30 | 0.2° | 0.3° |
| C28 | C27 | C32 | C31 | 0.3° | 0.1° |
| C28 | C27 | C32 | H4 | 179.7° | 180.0° |
| C27 | C28 | C29 | H6 | 179.8° | 179.7° |
| C28 | C27 | N2 | H8 | 14.0° | 144.8° |
| C29 | C28 | C27 | C32 | 0.3° | 0.3° |
| C28 | C29 | C30 | H6 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.1° | 0.0° |
| C28 | C29 | C30 | C33 | 180.0° | 180.0° |
| C4 | C3 | C5 | H37 | 120.7° | 120.5° |
| C4 | C3 | C5 | C18 | 176.1° | 172.8° |
| C3 | C4 | C10 | C6 | 178.9° | 179.7° |
| C3 | C4 | C10 | C9 | 179.2° | 180.0° |
| C3 | C4 | C6 | C7 | 179.1° | 179.7° |
| C4 | C3 | C5 | H11 | 55.9° | 67.5° |
| C4 | C3 | C5 | H12 | 63.7° | 53.0° |
| C4 | C3 | C2 | H33 | 50.6° | 50.2° |
| C3 | C4 | C10 | H38 | 0.8° | 0.1° |
| C3 | C4 | C6 | H41 | 0.9° | 0.0° |
| C3 | C5 | C18 | H11 | 120.2° | 119.7° |
| C3 | C5 | C18 | H12 | 120.2° | 119.8° |
| C3 | C5 | C18 | C26 | 164.7° | 169.0° |
| C5 | C3 | C4 | C10 | 132.9° | 58.8° |
| C5 | C3 | C4 | C6 | 48.2° | 120.8° |
| C3 | C5 | H11 | H12 | 119.4° | 120.5° |
| C5 | C3 | C2 | H33 | 73.1° | 69.5° |
| C5 | C18 | C19 | H9 | 48.3° | 60.0° |
| C5 | C18 | C19 | H10 | 166.7° | 60.0° |
| C18 | C5 | H11 | H12 | 119.4° | 120.5° |
| C5 | C18 | C26 | H13 | 57.4° | 59.8° |
| C5 | C18 | C26 | H14 | 177.4° | 60.2° |
| C5 | C18 | C26 | H15 | 62.6° | 179.8° |
| C18 | C5 | C3 | H37 | 55.4° | 52.3° |
| C26 | C18 | C19 | H9 | 169.2° | 59.8° |
| C26 | C18 | C19 | H10 | 72.4° | 179.8° |
| C26 | C18 | C5 | H11 | 75.1° | 49.2° |
| C26 | C18 | C5 | H12 | 44.5° | 71.2° |
| C18 | C26 | H13 | H14 | 120.0° | 120.0° |
| C18 | C26 | H13 | H15 | 120.0° | 120.0° |
| C18 | C26 | H14 | H15 | 120.0° | 120.0° |
| C27 | C32 | C31 | H4 | 180.0° | 180.0° |
| C27 | C32 | C31 | C30 | 0.1° | 0.2° |
| C27 | C32 | C31 | O5 | 180.0° | 179.9° |
| C32 | C27 | C28 | H7 | 179.7° | 180.0° |
| C32 | C27 | N2 | H8 | 165.1° | 34.9° |
| CL1 | C9 | C10 | C4 | 179.9° | 180.0° |
| CL1 | C9 | C10 | C8 | 179.3° | 179.9° |
| CL1 | C9 | C8 | C7 | 179.9° | 180.0° |
| CL1 | C9 | C10 | H38 | 0.1° | 0.1° |
| CL1 | C9 | C8 | H39 | 0.1° | 0.1° |
| C4 | C10 | C9 | H38 | 180.0° | 179.9° |
| C4 | C10 | C9 | C8 | 0.6° | 0.0° |
| C10 | C4 | C6 | C7 | 0.1° | 0.6° |
| C10 | C4 | C3 | H37 | 12.0° | 179.4° |
| C10 | C4 | C6 | H41 | 179.8° | 179.7° |
| C9 | C10 | C4 | C6 | 0.2° | 0.3° |
| C10 | C9 | C8 | C7 | 0.8° | 0.0° |
| C10 | C9 | C8 | H39 | 179.2° | 179.9° |
| C29 | C30 | C31 | C32 | 0.1° | 0.3° |
| C29 | C30 | C33 | O6 | 109.8° | 180.0° |
| C29 | C30 | C31 | C33 | 179.9° | 180.0° |
| C29 | C30 | C31 | O5 | 179.9° | 180.0° |
| C29 | C30 | C33 | O7 | 70.1° | 0.0° |
| C30 | C29 | C28 | H7 | 179.8° | 180.0° |
| O3 | S1 | C14 | C16 | 60.7° | 174.5° |
| O3 | S1 | C14 | O4 | 122.0° | 131.0° |
| O3 | S1 | C14 | C37 | 178.8° | 54.4° |
| O3 | S1 | C14 | C15 | 58.8° | 65.5° |
| O3 | S1 | C13 | H22 | 62.1° | 174.5° |
| O3 | S1 | C13 | H23 | 179.4° | 54.5° |
| C16 | C14 | S1 | C37 | 120.5° | 120.0° |
| C16 | C14 | S1 | C15 | 119.5° | 120.0° |
| C16 | C14 | S1 | O4 | 177.2° | 54.5° |
| C16 | C14 | C37 | C15 | 123.8° | 120.0° |
| C14 | C16 | H24 | H25 | 120.0° | 120.0° |
| C14 | C16 | H24 | H26 | 120.0° | 120.0° |
| C14 | C16 | H25 | H26 | 120.0° | 119.9° |
| C16 | C14 | C37 | H27 | 180.0° | 180.0° |
| C16 | C14 | C37 | H28 | 60.0° | 59.9° |
| C16 | C14 | C37 | H29 | 60.0° | 60.0° |
| C16 | C14 | C15 | H30 | 180.0° | 60.0° |
| C16 | C14 | C15 | H31 | 60.0° | 60.0° |
| C16 | C14 | C15 | H32 | 60.0° | 180.0° |
| C32 | C31 | C30 | O5 | 180.0° | 179.7° |
| C32 | C31 | C30 | C33 | 180.0° | 179.8° |
| C32 | C31 | O5 | C34 | 2.2° | 0.0° |
| S1 | C14 | C37 | C15 | 118.0° | 120.0° |
| C14 | S1 | C13 | H22 | 57.5° | 60.0° |
| C14 | S1 | C13 | H23 | 61.0° | 60.0° |
| S1 | C14 | C16 | H24 | 180.0° | 60.0° |
| S1 | C14 | C16 | H25 | 60.0° | 180.0° |
| S1 | C14 | C16 | H26 | 60.0° | 60.0° |
| S1 | C14 | C37 | H27 | 61.8° | 59.9° |
| S1 | C14 | C37 | H28 | 178.2° | 180.0° |
| S1 | C14 | C37 | H29 | 58.2° | 60.0° |
| S1 | C14 | C15 | H30 | 62.0° | 60.0° |
| S1 | C14 | C15 | H31 | 58.0° | 180.0° |
| S1 | C14 | C15 | H32 | 178.0° | 60.0° |
| O4 | S1 | C14 | C37 | 56.8° | 174.5° |
| O4 | S1 | C14 | C15 | 63.3° | 65.5° |
| O4 | S1 | C13 | H22 | 174.2° | 54.5° |
| O4 | S1 | C13 | H23 | 55.7° | 174.5° |
| O6 | C33 | C30 | C31 | 70.1° | 0.1° |
| O6 | C33 | C30 | O7 | 179.9° | 179.9° |
| O6 | C33 | O7 | H5 | 0.0° | 0.1° |
| C4 | C6 | C7 | H41 | 180.0° | 179.7° |
| C4 | C6 | C7 | C8 | 0.4° | 0.6° |
| C6 | C4 | C3 | H37 | 169.1° | 0.3° |
| C6 | C4 | C10 | H38 | 179.7° | 179.8° |
| C4 | C6 | C7 | H40 | 179.6° | 179.7° |
| C31 | C30 | C33 | O7 | 109.9° | 180.0° |
| C30 | C31 | O5 | C34 | 177.9° | 179.7° |
| C30 | C31 | C32 | H4 | 179.9° | 179.7° |
| C31 | C30 | C29 | H6 | 180.0° | 180.0° |
| C33 | C30 | C31 | O5 | 0.0° | 0.1° |
| C30 | C33 | O7 | H5 | 179.9° | 180.0° |
| C33 | C30 | C29 | H6 | 0.1° | 0.1° |
| C9 | C8 | C7 | C6 | 0.7° | 0.3° |
| C9 | C8 | C7 | H39 | 180.0° | 179.9° |
| C8 | C9 | C10 | H38 | 179.4° | 180.0° |
| C9 | C8 | C7 | H40 | 179.3° | 180.0° |
| C31 | O5 | C34 | H1 | 180.0° | 60.0° |
| C31 | O5 | C34 | H2 | 60.0° | 59.9° |
| C31 | O5 | C34 | H3 | 60.0° | 180.0° |
| O5 | C31 | C32 | H4 | 0.1° | 0.0° |
| C37 | C14 | C16 | H24 | 62.4° | 60.0° |
| C37 | C14 | C16 | H25 | 177.6° | 60.0° |
| C37 | C14 | C16 | H26 | 57.7° | 180.0° |
| C14 | C37 | H27 | H28 | 120.0° | 120.1° |
| C14 | C37 | H27 | H29 | 120.0° | 120.0° |
| C14 | C37 | H28 | H29 | 120.0° | 120.0° |
| C37 | C14 | C15 | H30 | 55.4° | 180.0° |
| C37 | C14 | C15 | H31 | 175.5° | 60.0° |
| C37 | C14 | C15 | H32 | 64.5° | 60.0° |
| C15 | C14 | C16 | H24 | 61.9° | 180.0° |
| C15 | C14 | C16 | H25 | 58.1° | 60.0° |
| C15 | C14 | C16 | H26 | 178.0° | 60.0° |
| C15 | C14 | C37 | H27 | 56.2° | 60.0° |
| C15 | C14 | C37 | H28 | 63.9° | 60.1° |
| C15 | C14 | C37 | H29 | 176.2° | 180.0° |
| C14 | C15 | H30 | H31 | 120.0° | 120.0° |
| C14 | C15 | H30 | H32 | 120.0° | 120.1° |
| C14 | C15 | H31 | H32 | 120.0° | 120.0° |
| O5 | C34 | H1 | H2 | 120.0° | 119.9° |
| O5 | C34 | H1 | H3 | 120.0° | 120.1° |
| O5 | C34 | H2 | H3 | 120.0° | 120.1° |
| C6 | C7 | C8 | H40 | 180.0° | 179.7° |
| C6 | C7 | C8 | H39 | 179.3° | 179.8° |
| C8 | C7 | C6 | H41 | 179.6° | 179.7° |
| H1 | C34 | H2 | H3 | 120.0° | 120.0° |
| H6 | C29 | C28 | H7 | 0.2° | 0.0° |
| H11 | C5 | C3 | H37 | 64.8° | 172.0° |
| H12 | C5 | C3 | H37 | 175.6° | 67.5° |
| H13 | C26 | H14 | H15 | 120.0° | 120.0° |
| H16 | C11 | C12 | H17 | 173.2° | 154.5° |
| H16 | C11 | C13 | H22 | 63.8° | 65.0° |
| H16 | C11 | C13 | H23 | 177.8° | 175.0° |
| H17 | C12 | C35 | H18 | 142.6° | 0.1° |
| H17 | C12 | C35 | H19 | 1.5° | 145.0° |
| H17 | C12 | C36 | H20 | 1.7° | 145.0° |
| H17 | C12 | C36 | H21 | 142.6° | 0.1° |
| H18 | C35 | C36 | H20 | 141.1° | 145.0° |
| H18 | C35 | C36 | H21 | 0.1° | 0.0° |
| H19 | C35 | C36 | H20 | 0.1° | 0.0° |
| H19 | C35 | C36 | H21 | 141.1° | 145.0° |
| H24 | C16 | H25 | H26 | 120.0° | 120.0° |
| H27 | C37 | H28 | H29 | 120.0° | 119.9° |
| H30 | C15 | H31 | H32 | 120.0° | 119.9° |
| H33 | C2 | C3 | H37 | 167.9° | 170.5° |
| H35 | C22 | C21 | H36 | 0.1° | 0.3° |
| H39 | C8 | C7 | H40 | 0.7° | 0.1° |
| H40 | C7 | C6 | H41 | 0.4° | 0.0° |
