PRD_002523
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | S1 | sing | 1.81Å | 1.83Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.48Å | 1.46Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | C6 | sing | 1.50Å | 1.54Å | |
| C3 | H4 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | O2 | sing | 1.43Å | 1.42Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C6 | O3 | doub | 1.22Å | 1.22Å | |
| N2 | C7 | sing | 1.46Å | 1.47Å | |
| N2 | C8 | sing | 1.48Å | 1.47Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C10 | sing | 1.51Å | 1.54Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | O4 | doub | 1.21Å | 1.24Å | |
| N3 | C11 | sing | 1.48Å | 1.45Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.50Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | O5 | doub | 1.22Å | 1.24Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| N4 | C14 | sing | 1.47Å | 1.47Å | |
| N4 | C15 | sing | 1.48Å | 1.48Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | O6 | doub | 1.21Å | 1.22Å | |
| N5 | C18 | sing | 1.48Å | 1.46Å | |
| N5 | H29 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.50Å | 1.54Å | |
| C18 | C20 | sing | 1.53Å | 1.56Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | O7 | doub | 1.22Å | 1.24Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C33 | N6 | sing | 1.47Å | 1.48Å | |
| CL1 | C32 | sing | 1.74Å | 1.72Å | |
| N6 | C25 | sing | 1.48Å | 1.50Å | |
| C30 | C32 | doub | 1.38Å | 1.41Å | Aromatic |
| C30 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C31 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C26 | sing | 1.51Å | 1.50Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | C24 | sing | 1.51Å | 1.53Å | |
| O8 | C24 | doub | 1.21Å | 1.23Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.08Å | 1.08Å | |
| C29 | H44 | sing | 1.08Å | 1.08Å | |
| C30 | H45 | sing | 1.08Å | 1.08Å | |
| C31 | H46 | sing | 1.08Å | 1.08Å | |
| C33 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C33 | H49 | sing | 1.09Å | 1.10Å | |
| N7 | C34 | sing | 1.48Å | 1.45Å | |
| N7 | H50 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.50Å | 1.54Å | |
| C34 | C36 | sing | 1.53Å | 1.54Å | |
| C34 | H51 | sing | 1.09Å | 1.10Å | |
| C35 | O9 | doub | 1.22Å | 1.23Å | |
| C36 | O10 | sing | 1.43Å | 1.42Å | |
| C36 | H52 | sing | 1.09Å | 1.10Å | |
| C36 | H53 | sing | 1.09Å | 1.10Å | |
| O10 | H54 | sing | 0.97Å | 0.95Å | |
| C46 | N8 | sing | 1.47Å | 1.48Å | |
| CL2 | C45 | sing | 1.74Å | 1.73Å | |
| N8 | C38 | sing | 1.48Å | 1.48Å | |
| C43 | C45 | doub | 1.38Å | 1.40Å | Aromatic |
| C43 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| C45 | C44 | sing | 1.38Å | 1.41Å | Aromatic |
| C41 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C44 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C42 | sing | 1.38Å | 1.42Å | Aromatic |
| C40 | C39 | sing | 1.51Å | 1.50Å | |
| C38 | C39 | sing | 1.53Å | 1.54Å | |
| C38 | C37 | sing | 1.51Å | 1.51Å | |
| O11 | C37 | doub | 1.21Å | 1.22Å | |
| C38 | H55 | sing | 1.09Å | 1.10Å | |
| C39 | H56 | sing | 1.09Å | 1.10Å | |
| C39 | H57 | sing | 1.09Å | 1.10Å | |
| C41 | H58 | sing | 1.08Å | 1.08Å | |
| C42 | H59 | sing | 1.08Å | 1.08Å | |
| C43 | H60 | sing | 1.08Å | 1.08Å | |
| C44 | H61 | sing | 1.08Å | 1.08Å | |
| C46 | H62 | sing | 1.09Å | 1.10Å | |
| C46 | H63 | sing | 1.09Å | 1.10Å | |
| C46 | H64 | sing | 1.09Å | 1.10Å | |
| N9 | C47 | sing | 1.47Å | 1.45Å | |
| N9 | H65 | sing | 0.97Å | 1.00Å | |
| C47 | C48 | sing | 1.51Å | 1.54Å | |
| C47 | C49 | sing | 1.53Å | 1.55Å | |
| C47 | H66 | sing | 1.09Å | 1.10Å | |
| C48 | O12 | doub | 1.21Å | 1.23Å | |
| C49 | H67 | sing | 1.09Å | 1.10Å | |
| C49 | H68 | sing | 1.09Å | 1.10Å | |
| N10 | H69 | sing | 0.97Å | 1.00Å | |
| N10 | H70 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.36Å | 1.33Å | |
| S1 | C49 | sing | 1.82Å | 1.81Å | |
| C6 | N2 | sing | 1.36Å | 1.35Å | |
| C10 | N3 | sing | 1.36Å | 1.33Å | |
| C12 | N4 | sing | 1.36Å | 1.37Å | |
| C17 | N5 | sing | 1.36Å | 1.33Å | |
| C19 | N6 | sing | 1.36Å | 1.37Å | |
| C24 | N7 | sing | 1.36Å | 1.33Å | |
| C35 | N8 | sing | 1.36Å | 1.36Å | |
| C37 | N9 | sing | 1.36Å | 1.33Å | |
| C48 | N10 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 117.2° | 119.8° |
| O1 | C1 | N1 | 119.1° | 120.7° |
| C1 | C2 | S1 | 109.7° | 109.2° |
| C1 | C2 | H1 | 109.4° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.8° |
| C2 | C1 | N1 | 123.6° | 119.5° |
| S1 | C2 | H1 | 109.4° | 109.2° |
| S1 | C2 | H2 | 109.4° | 109.6° |
| C2 | S1 | C49 | 102.3° | 102.7° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| C3 | N1 | H3 | 116.0° | 121.2° |
| N1 | C3 | C4 | 113.2° | 108.7° |
| N1 | C3 | C6 | 114.8° | 108.4° |
| N1 | C3 | H4 | 105.7° | 108.8° |
| C3 | N1 | C1 | 127.9° | 116.5° |
| H3 | N1 | C1 | 116.1° | 122.3° |
| C4 | C3 | C6 | 112.2° | 109.6° |
| C4 | C3 | H4 | 104.8° | 110.0° |
| C3 | C4 | C5 | 115.8° | 109.5° |
| C3 | C4 | O2 | 106.0° | 109.4° |
| C3 | C4 | H5 | 106.9° | 109.5° |
| C6 | C3 | H4 | 104.9° | 111.3° |
| C3 | C6 | O3 | 118.2° | 119.5° |
| C3 | C6 | N2 | 117.6° | 121.5° |
| C5 | C4 | O2 | 112.3° | 109.5° |
| C5 | C4 | H5 | 107.0° | 109.5° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| O2 | C4 | H5 | 108.5° | 109.5° |
| C4 | O2 | H9 | 109.5° | 114.0° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H6 | C5 | H8 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| O3 | C6 | N2 | 124.2° | 119.0° |
| C7 | N2 | C8 | 116.6° | 121.5° |
| N2 | C7 | H10 | 109.5° | 109.5° |
| N2 | C7 | H11 | 109.5° | 109.5° |
| N2 | C7 | H12 | 109.4° | 109.5° |
| C7 | N2 | C6 | 120.9° | 124.1° |
| N2 | C8 | C9 | 111.9° | 109.6° |
| N2 | C8 | C10 | 114.6° | 108.7° |
| N2 | C8 | H13 | 105.6° | 109.2° |
| C8 | N2 | C6 | 122.4° | 114.4° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| C9 | C8 | C10 | 113.9° | 109.9° |
| C9 | C8 | H13 | 104.8° | 109.7° |
| C8 | C9 | H14 | 109.5° | 109.5° |
| C8 | C9 | H15 | 109.4° | 109.5° |
| C8 | C9 | H16 | 109.5° | 109.4° |
| C10 | C8 | H13 | 104.8° | 109.8° |
| C8 | C10 | O4 | 118.9° | 120.0° |
| C8 | C10 | N3 | 121.4° | 119.2° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H16 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.4° |
| O4 | C10 | N3 | 119.7° | 120.8° |
| C11 | N3 | H17 | 114.4° | 121.5° |
| N3 | C11 | C12 | 118.5° | 108.7° |
| N3 | C11 | C13 | 111.5° | 108.9° |
| N3 | C11 | H18 | 106.1° | 109.1° |
| C11 | N3 | C10 | 131.2° | 116.9° |
| H17 | N3 | C10 | 114.4° | 121.6° |
| C12 | C11 | C13 | 109.3° | 109.3° |
| C12 | C11 | H18 | 105.2° | 111.2° |
| C11 | C12 | O5 | 111.4° | 119.3° |
| C11 | C12 | N4 | 129.0° | 121.6° |
| C13 | C11 | H18 | 105.3° | 109.5° |
| C11 | C13 | H19 | 109.5° | 109.5° |
| C11 | C13 | H20 | 109.5° | 109.5° |
| C11 | C13 | H21 | 109.5° | 109.4° |
| O5 | C12 | N4 | 119.6° | 119.1° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H19 | C13 | H21 | 109.4° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| C14 | N4 | C15 | 114.4° | 121.1° |
| N4 | C14 | H22 | 109.5° | 109.5° |
| N4 | C14 | H23 | 109.4° | 109.4° |
| N4 | C14 | H24 | 109.5° | 109.5° |
| C14 | N4 | C12 | 119.2° | 123.7° |
| N4 | C15 | C16 | 113.8° | 109.3° |
| N4 | C15 | C17 | 110.5° | 108.8° |
| N4 | C15 | H25 | 106.4° | 109.8° |
| C15 | N4 | C12 | 126.4° | 115.2° |
| H22 | C14 | H23 | 109.4° | 109.5° |
| H22 | C14 | H24 | 109.5° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.4° |
| C16 | C15 | C17 | 113.5° | 109.5° |
| C16 | C15 | H25 | 106.0° | 109.6° |
| C15 | C16 | H26 | 109.5° | 109.5° |
| C15 | C16 | H27 | 109.4° | 109.5° |
| C15 | C16 | H28 | 109.4° | 109.5° |
| C17 | C15 | H25 | 106.0° | 109.8° |
| C15 | C17 | O6 | 120.0° | 120.1° |
| C15 | C17 | N5 | 117.1° | 119.2° |
| H26 | C16 | H27 | 109.5° | 109.4° |
| H26 | C16 | H28 | 109.5° | 109.4° |
| H27 | C16 | H28 | 109.5° | 109.5° |
| O6 | C17 | N5 | 122.9° | 120.7° |
| C18 | N5 | H29 | 117.1° | 121.5° |
| N5 | C18 | C19 | 113.1° | 108.9° |
| N5 | C18 | C20 | 108.8° | 108.9° |
| N5 | C18 | H30 | 109.7° | 109.0° |
| C18 | N5 | C17 | 125.9° | 116.9° |
| H29 | N5 | C17 | 117.0° | 121.6° |
| C19 | C18 | C20 | 108.1° | 109.5° |
| C19 | C18 | H30 | 108.6° | 111.0° |
| C18 | C19 | O7 | 116.4° | 119.4° |
| C18 | C19 | N6 | 121.5° | 121.3° |
| C20 | C18 | H30 | 108.4° | 109.5° |
| C18 | C20 | C21 | 121.1° | 109.4° |
| C18 | C20 | H31 | 106.5° | 109.4° |
| C18 | C20 | H32 | 106.5° | 109.5° |
| O7 | C19 | N6 | 122.0° | 119.3° |
| C21 | C20 | H31 | 106.5° | 109.4° |
| C21 | C20 | H32 | 106.5° | 109.5° |
| C20 | C21 | C22 | 113.2° | 109.4° |
| C20 | C21 | H33 | 108.5° | 109.5° |
| C20 | C21 | H34 | 108.5° | 109.5° |
| H31 | C20 | H32 | 109.5° | 109.5° |
| C22 | C21 | H33 | 108.5° | 109.4° |
| C22 | C21 | H34 | 108.5° | 109.5° |
| C21 | C22 | C23 | 114.1° | 109.5° |
| C21 | C22 | H35 | 108.3° | 109.4° |
| C21 | C22 | H36 | 108.3° | 109.4° |
| H33 | C21 | H34 | 109.5° | 109.5° |
| C23 | C22 | H35 | 108.3° | 109.5° |
| C23 | C22 | H36 | 108.3° | 109.5° |
| C22 | C23 | H37 | 109.5° | 109.5° |
| C22 | C23 | H38 | 109.5° | 109.4° |
| C22 | C23 | H39 | 109.5° | 109.5° |
| H35 | C22 | H36 | 109.5° | 109.5° |
| H37 | C23 | H38 | 109.5° | 109.5° |
| H37 | C23 | H39 | 109.5° | 109.5° |
| H38 | C23 | H39 | 109.5° | 109.4° |
| C33 | N6 | C25 | 116.2° | 121.0° |
| N6 | C33 | H47 | 109.5° | 109.5° |
| N6 | C33 | H48 | 109.5° | 109.5° |
| N6 | C33 | H49 | 109.5° | 109.5° |
| C33 | N6 | C19 | 121.5° | 123.7° |
| CL1 | C32 | C30 | 120.5° | 120.0° |
| CL1 | C32 | C31 | 117.9° | 120.0° |
| N6 | C25 | C26 | 108.1° | 109.4° |
| N6 | C25 | C24 | 118.4° | 108.5° |
| N6 | C25 | H40 | 107.1° | 109.8° |
| C25 | N6 | C19 | 122.2° | 115.3° |
| C32 | C30 | C28 | 119.7° | 120.0° |
| C30 | C32 | C31 | 121.7° | 120.0° |
| C32 | C30 | H45 | 120.1° | 120.0° |
| C30 | C28 | C27 | 118.3° | 120.0° |
| C30 | C28 | H43 | 120.8° | 120.0° |
| C28 | C30 | H45 | 120.2° | 120.0° |
| C32 | C31 | C29 | 118.7° | 120.0° |
| C32 | C31 | H46 | 120.7° | 120.0° |
| C28 | C27 | C29 | 121.6° | 120.0° |
| C28 | C27 | C26 | 120.4° | 120.0° |
| C27 | C28 | H43 | 120.9° | 120.0° |
| C31 | C29 | C27 | 120.0° | 120.0° |
| C31 | C29 | H44 | 120.0° | 120.0° |
| C29 | C31 | H46 | 120.6° | 120.0° |
| C29 | C27 | C26 | 118.0° | 120.0° |
| C27 | C29 | H44 | 120.0° | 119.9° |
| C27 | C26 | C25 | 109.8° | 109.4° |
| C27 | C26 | H41 | 109.4° | 109.5° |
| C27 | C26 | H42 | 109.4° | 109.5° |
| C26 | C25 | C24 | 109.3° | 109.6° |
| C26 | C25 | H40 | 106.6° | 109.7° |
| C25 | C26 | H41 | 109.4° | 109.5° |
| C25 | C26 | H42 | 109.4° | 109.5° |
| C25 | C24 | O8 | 120.2° | 120.2° |
| C24 | C25 | H40 | 106.8° | 109.7° |
| C25 | C24 | N7 | 115.9° | 119.0° |
| O8 | C24 | N7 | 123.9° | 120.8° |
| H41 | C26 | H42 | 109.5° | 109.5° |
| H47 | C33 | H48 | 109.4° | 109.5° |
| H47 | C33 | H49 | 109.5° | 109.4° |
| H48 | C33 | H49 | 109.5° | 109.4° |
| C34 | N7 | H50 | 116.5° | 121.6° |
| N7 | C34 | C35 | 106.7° | 108.7° |
| N7 | C34 | C36 | 108.9° | 108.9° |
| N7 | C34 | H51 | 111.2° | 109.0° |
| C34 | N7 | C24 | 127.1° | 117.0° |
| H50 | N7 | C24 | 116.5° | 121.4° |
| C35 | C34 | C36 | 110.1° | 109.6° |
| C35 | C34 | H51 | 109.9° | 110.8° |
| C34 | C35 | O9 | 115.5° | 119.6° |
| C34 | C35 | N8 | 122.7° | 121.1° |
| C36 | C34 | H51 | 109.9° | 109.7° |
| C34 | C36 | O10 | 112.7° | 109.4° |
| C34 | C36 | H52 | 108.7° | 109.5° |
| C34 | C36 | H53 | 108.7° | 109.5° |
| O9 | C35 | N8 | 121.7° | 119.4° |
| O10 | C36 | H52 | 108.7° | 109.4° |
| O10 | C36 | H53 | 108.7° | 109.5° |
| C36 | O10 | H54 | 109.5° | 114.0° |
| H52 | C36 | H53 | 109.5° | 109.5° |
| C46 | N8 | C38 | 114.8° | 121.1° |
| N8 | C46 | H62 | 109.5° | 109.5° |
| N8 | C46 | H63 | 109.4° | 109.5° |
| N8 | C46 | H64 | 109.5° | 109.5° |
| C46 | N8 | C35 | 125.2° | 123.9° |
| CL2 | C45 | C43 | 118.1° | 120.0° |
| CL2 | C45 | C44 | 120.1° | 120.0° |
| N8 | C38 | C39 | 112.5° | 109.4° |
| N8 | C38 | C37 | 116.1° | 108.5° |
| N8 | C38 | H55 | 106.0° | 109.7° |
| C38 | N8 | C35 | 119.9° | 115.1° |
| C45 | C43 | C41 | 120.9° | 120.0° |
| C43 | C45 | C44 | 121.8° | 120.0° |
| C45 | C43 | H60 | 119.6° | 120.0° |
| C43 | C41 | C40 | 117.4° | 120.1° |
| C43 | C41 | H58 | 121.3° | 120.0° |
| C41 | C43 | H60 | 119.5° | 120.0° |
| C45 | C44 | C42 | 117.5° | 120.0° |
| C45 | C44 | H61 | 121.2° | 120.0° |
| C41 | C40 | C42 | 122.1° | 120.0° |
| C41 | C40 | C39 | 118.2° | 120.0° |
| C40 | C41 | H58 | 121.3° | 119.9° |
| C44 | C42 | C40 | 120.3° | 120.0° |
| C44 | C42 | H59 | 119.8° | 120.0° |
| C42 | C44 | H61 | 121.2° | 120.0° |
| C42 | C40 | C39 | 119.7° | 120.0° |
| C40 | C42 | H59 | 119.9° | 120.0° |
| C40 | C39 | C38 | 108.5° | 109.5° |
| C40 | C39 | H56 | 109.7° | 109.5° |
| C40 | C39 | H57 | 109.7° | 109.5° |
| C39 | C38 | C37 | 110.4° | 109.6° |
| C39 | C38 | H55 | 105.4° | 109.8° |
| C38 | C39 | H56 | 109.7° | 109.5° |
| C38 | C39 | H57 | 109.7° | 109.4° |
| C38 | C37 | O11 | 116.5° | 120.5° |
| C37 | C38 | H55 | 105.6° | 109.8° |
| C38 | C37 | N9 | 119.1° | 119.0° |
| O11 | C37 | N9 | 124.5° | 120.5° |
| H56 | C39 | H57 | 109.5° | 109.4° |
| H62 | C46 | H63 | 109.5° | 109.4° |
| H62 | C46 | H64 | 109.5° | 109.5° |
| H63 | C46 | H64 | 109.5° | 109.5° |
| C47 | N9 | H65 | 117.5° | 121.6° |
| N9 | C47 | C48 | 108.3° | 109.5° |
| N9 | C47 | C49 | 108.8° | 108.3° |
| N9 | C47 | H66 | 109.7° | 110.0° |
| C47 | N9 | C37 | 125.0° | 116.8° |
| H65 | N9 | C37 | 117.5° | 121.6° |
| C48 | C47 | C49 | 113.3° | 109.6° |
| C48 | C47 | H66 | 108.5° | 109.5° |
| C47 | C48 | O12 | 120.9° | 120.0° |
| C47 | C48 | N10 | 118.2° | 120.0° |
| C49 | C47 | H66 | 108.4° | 109.8° |
| C47 | C49 | H67 | 109.2° | 109.2° |
| C47 | C49 | H68 | 109.2° | 109.6° |
| C47 | C49 | S1 | 110.5° | 109.6° |
| O12 | C48 | N10 | 120.8° | 120.0° |
| H67 | C49 | H68 | 109.4° | 109.5° |
| H67 | C49 | S1 | 109.2° | 109.4° |
| H68 | C49 | S1 | 109.2° | 109.6° |
| H69 | N10 | H70 | 120.0° | 120.1° |
| H69 | N10 | C48 | 120.0° | 120.0° |
| H70 | N10 | C48 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 177.5° | 179.6° |
| O1 | C1 | C2 | S1 | 73.2° | 72.2° |
| O1 | C1 | C2 | H1 | 46.8° | 47.4° |
| O1 | C1 | C2 | H2 | 166.8° | 167.6° |
| O1 | C1 | N1 | C3 | 0.0° | 3.7° |
| O1 | C1 | N1 | H3 | 180.0° | 176.3° |
| C1 | C2 | S1 | H1 | 120.0° | 119.7° |
| C1 | C2 | S1 | H2 | 120.0° | 120.4° |
| C1 | C2 | H1 | H2 | 119.9° | 120.4° |
| C2 | C1 | N1 | C3 | 177.5° | 176.0° |
| C2 | C1 | N1 | H3 | 2.5° | 4.1° |
| C1 | C2 | S1 | C49 | 149.8° | 124.3° |
| S1 | C2 | H1 | H2 | 119.9° | 120.0° |
| C2 | S1 | C49 | C47 | 62.8° | 160.1° |
| C2 | S1 | C49 | H67 | 177.0° | 40.5° |
| C2 | S1 | C49 | H68 | 57.4° | 79.6° |
| S1 | C2 | C1 | N1 | 104.3° | 107.4° |
| H1 | C2 | C1 | N1 | 135.7° | 133.0° |
| H1 | C2 | S1 | C49 | 90.2° | 116.0° |
| H2 | C2 | C1 | N1 | 15.7° | 12.8° |
| H2 | C2 | S1 | C49 | 29.7° | 3.9° |
| C3 | N1 | H3 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C6 | 131.9° | 118.3° |
| N1 | C3 | C4 | H4 | 114.8° | 119.1° |
| N1 | C3 | C6 | H4 | 115.6° | 119.6° |
| N1 | C3 | C4 | C5 | 36.1° | 60.0° |
| N1 | C3 | C4 | O2 | 89.1° | 180.0° |
| N1 | C3 | C4 | H5 | 155.2° | 60.0° |
| N1 | C3 | C6 | O3 | 49.8° | 24.6° |
| N1 | C3 | C6 | N2 | 131.2° | 155.4° |
| H3 | N1 | C3 | C4 | 1.0° | 95.1° |
| H3 | N1 | C3 | C6 | 129.6° | 23.9° |
| H3 | N1 | C3 | H4 | 115.3° | 145.1° |
| C4 | C3 | C6 | H4 | 113.3° | 121.8° |
| C3 | C4 | C5 | O2 | 121.9° | 120.0° |
| C3 | C4 | C5 | H5 | 119.1° | 120.0° |
| C3 | C4 | O2 | H5 | 114.6° | 120.0° |
| C3 | C4 | C5 | H6 | 180.0° | 60.0° |
| C3 | C4 | C5 | H7 | 60.0° | 180.0° |
| C3 | C4 | C5 | H8 | 60.0° | 60.0° |
| C3 | C4 | O2 | H9 | 180.0° | 60.0° |
| C4 | C3 | C6 | O3 | 81.3° | 94.0° |
| C4 | C3 | N1 | C1 | 179.0° | 84.9° |
| C4 | C3 | C6 | N2 | 97.7° | 86.1° |
| C6 | C3 | C4 | C5 | 95.8° | 178.3° |
| C6 | C3 | C4 | O2 | 139.0° | 61.7° |
| C6 | C3 | C4 | H5 | 23.3° | 58.3° |
| C3 | C6 | O3 | N2 | 178.9° | 180.0° |
| C3 | C6 | N2 | C7 | 179.7° | 4.1° |
| C3 | C6 | N2 | C8 | 1.4° | 175.6° |
| C6 | C3 | N1 | C1 | 50.4° | 156.1° |
| H4 | C3 | C4 | C5 | 150.9° | 59.1° |
| H4 | C3 | C4 | O2 | 25.6° | 60.9° |
| H4 | C3 | C4 | H5 | 90.0° | 179.1° |
| H4 | C3 | C6 | O3 | 165.4° | 144.2° |
| H4 | C3 | N1 | C1 | 64.7° | 34.9° |
| H4 | C3 | C6 | N2 | 15.6° | 35.8° |
| C5 | C4 | O2 | H5 | 118.1° | 120.1° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H8 | 120.0° | 120.1° |
| C4 | C5 | H7 | H8 | 120.0° | 120.0° |
| C5 | C4 | O2 | H9 | 52.7° | 60.0° |
| O2 | C4 | C5 | H6 | 58.1° | 180.0° |
| O2 | C4 | C5 | H7 | 61.9° | 60.0° |
| O2 | C4 | C5 | H8 | 178.0° | 60.0° |
| H5 | C4 | C5 | H6 | 60.9° | 60.0° |
| H5 | C4 | C5 | H7 | 179.1° | 60.0° |
| H5 | C4 | C5 | H8 | 59.0° | 180.0° |
| H5 | C4 | O2 | H9 | 65.4° | 180.0° |
| H6 | C5 | H7 | H8 | 119.9° | 119.9° |
| O3 | C6 | N2 | C7 | 0.7° | 175.8° |
| O3 | C6 | N2 | C8 | 179.6° | 4.5° |
| C7 | N2 | C8 | C6 | 178.9° | 179.7° |
| N2 | C7 | H10 | H11 | 120.0° | 120.0° |
| N2 | C7 | H10 | H12 | 120.0° | 120.0° |
| N2 | C7 | H11 | H12 | 119.9° | 120.0° |
| C7 | N2 | C8 | C9 | 70.3° | 24.3° |
| C7 | N2 | C8 | C10 | 61.5° | 95.8° |
| C7 | N2 | C8 | H13 | 176.3° | 144.4° |
| C8 | N2 | C7 | H10 | 180.0° | 179.8° |
| C8 | N2 | C7 | H11 | 60.0° | 59.7° |
| C8 | N2 | C7 | H12 | 60.0° | 60.3° |
| N2 | C8 | C9 | C10 | 132.1° | 119.3° |
| N2 | C8 | C9 | H13 | 113.9° | 119.9° |
| N2 | C8 | C10 | H13 | 115.2° | 119.4° |
| N2 | C8 | C9 | H14 | 180.0° | 60.0° |
| N2 | C8 | C9 | H15 | 60.0° | 180.0° |
| N2 | C8 | C9 | H16 | 60.0° | 60.1° |
| N2 | C8 | C10 | O4 | 147.4° | 84.7° |
| N2 | C8 | C10 | N3 | 33.2° | 95.6° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
| H10 | C7 | N2 | C6 | 1.0° | 0.0° |
| H11 | C7 | N2 | C6 | 119.0° | 120.0° |
| H12 | C7 | N2 | C6 | 121.1° | 120.0° |
| C9 | C8 | C10 | H13 | 114.0° | 120.7° |
| C8 | C9 | H14 | H15 | 120.0° | 120.0° |
| C8 | C9 | H14 | H16 | 120.0° | 120.0° |
| C8 | C9 | H15 | H16 | 120.0° | 119.9° |
| C9 | C8 | C10 | O4 | 16.6° | 35.2° |
| C9 | C8 | N2 | C6 | 110.8° | 156.0° |
| C9 | C8 | C10 | N3 | 163.9° | 144.5° |
| C10 | C8 | C9 | H14 | 47.9° | 59.4° |
| C10 | C8 | C9 | H15 | 167.9° | 60.7° |
| C10 | C8 | C9 | H16 | 72.1° | 179.4° |
| C8 | C10 | O4 | N3 | 179.5° | 179.7° |
| C8 | C10 | N3 | C11 | 179.1° | 178.4° |
| C8 | C10 | N3 | H17 | 0.9° | 2.0° |
| C10 | C8 | N2 | C6 | 117.5° | 83.9° |
| H13 | C8 | C9 | H14 | 66.1° | 179.8° |
| H13 | C8 | C9 | H15 | 53.9° | 60.1° |
| H13 | C8 | C9 | H16 | 173.9° | 59.8° |
| H13 | C8 | C10 | O4 | 97.4° | 155.9° |
| H13 | C8 | N2 | C6 | 2.7° | 35.8° |
| H13 | C8 | C10 | N3 | 82.0° | 23.8° |
| H14 | C9 | H15 | H16 | 120.0° | 120.0° |
| O4 | C10 | N3 | C11 | 0.3° | 2.0° |
| O4 | C10 | N3 | H17 | 179.6° | 177.7° |
| C11 | N3 | H17 | C10 | 180.0° | 179.6° |
| N3 | C11 | C12 | C13 | 129.1° | 118.8° |
| N3 | C11 | C12 | H18 | 118.3° | 120.1° |
| N3 | C11 | C13 | H18 | 114.6° | 119.3° |
| N3 | C11 | C12 | O5 | 130.9° | 30.2° |
| N3 | C11 | C13 | H19 | 180.0° | 60.0° |
| N3 | C11 | C13 | H20 | 60.0° | 180.0° |
| N3 | C11 | C13 | H21 | 60.0° | 60.0° |
| N3 | C11 | C12 | N4 | 49.1° | 149.7° |
| H17 | N3 | C11 | C12 | 38.9° | 26.5° |
| H17 | N3 | C11 | C13 | 89.2° | 92.6° |
| H17 | N3 | C11 | H18 | 156.7° | 147.9° |
| C12 | C11 | C13 | H18 | 112.5° | 122.1° |
| C11 | C12 | O5 | N4 | 180.0° | 179.9° |
| C12 | C11 | C13 | H19 | 47.1° | 58.7° |
| C12 | C11 | C13 | H20 | 167.2° | 61.3° |
| C12 | C11 | C13 | H21 | 72.9° | 178.6° |
| C11 | C12 | N4 | C14 | 0.2° | 3.6° |
| C11 | C12 | N4 | C15 | 179.7° | 176.4° |
| C12 | C11 | N3 | C10 | 141.2° | 153.2° |
| C13 | C11 | C12 | O5 | 1.8° | 88.6° |
| C11 | C13 | H19 | H20 | 120.0° | 120.0° |
| C11 | C13 | H19 | H21 | 120.0° | 119.9° |
| C11 | C13 | H20 | H21 | 120.0° | 120.0° |
| C13 | C11 | N3 | C10 | 90.8° | 87.8° |
| C13 | C11 | C12 | N4 | 178.2° | 91.5° |
| H18 | C11 | C12 | O5 | 110.8° | 150.3° |
| H18 | C11 | C13 | H19 | 65.4° | 179.2° |
| H18 | C11 | C13 | H20 | 54.6° | 60.8° |
| H18 | C11 | C13 | H21 | 174.6° | 59.3° |
| H18 | C11 | N3 | C10 | 23.4° | 31.7° |
| H18 | C11 | C12 | N4 | 69.2° | 29.5° |
| O5 | C12 | N4 | C14 | 179.8° | 176.2° |
| O5 | C12 | N4 | C15 | 0.2° | 3.7° |
| H19 | C13 | H20 | H21 | 120.0° | 120.0° |
| C14 | N4 | C15 | C12 | 180.0° | 180.0° |
| N4 | C14 | H22 | H23 | 120.0° | 120.0° |
| N4 | C14 | H22 | H24 | 120.0° | 120.0° |
| N4 | C14 | H23 | H24 | 120.0° | 119.9° |
| C14 | N4 | C15 | C16 | 96.9° | 30.2° |
| C14 | N4 | C15 | C17 | 134.0° | 89.3° |
| C14 | N4 | C15 | H25 | 19.4° | 150.4° |
| C15 | N4 | C14 | H22 | 180.0° | 179.9° |
| C15 | N4 | C14 | H23 | 60.0° | 60.0° |
| C15 | N4 | C14 | H24 | 60.0° | 59.9° |
| N4 | C15 | C16 | C17 | 127.5° | 119.1° |
| N4 | C15 | C16 | H25 | 116.6° | 120.4° |
| N4 | C15 | C17 | H25 | 114.9° | 120.3° |
| N4 | C15 | C16 | H26 | 180.0° | 60.0° |
| N4 | C15 | C16 | H27 | 60.0° | 179.9° |
| N4 | C15 | C16 | H28 | 60.0° | 60.0° |
| N4 | C15 | C17 | O6 | 135.6° | 84.1° |
| N4 | C15 | C17 | N5 | 42.7° | 96.5° |
| H22 | C14 | H23 | H24 | 120.0° | 120.0° |
| H22 | C14 | N4 | C12 | 0.0° | 0.0° |
| H23 | C14 | N4 | C12 | 120.0° | 120.0° |
| H24 | C14 | N4 | C12 | 120.0° | 120.0° |
| C16 | C15 | C17 | H25 | 115.9° | 120.4° |
| C15 | C16 | H26 | H27 | 120.0° | 120.0° |
| C15 | C16 | H26 | H28 | 120.0° | 120.0° |
| C15 | C16 | H27 | H28 | 120.0° | 120.0° |
| C16 | C15 | C17 | O6 | 6.3° | 35.3° |
| C16 | C15 | N4 | C12 | 83.1° | 149.8° |
| C16 | C15 | C17 | N5 | 171.9° | 144.1° |
| C17 | C15 | C16 | H26 | 52.5° | 59.1° |
| C17 | C15 | C16 | H27 | 172.5° | 60.8° |
| C17 | C15 | C16 | H28 | 67.5° | 179.1° |
| C15 | C17 | O6 | N5 | 178.1° | 179.4° |
| C15 | C17 | N5 | C18 | 177.5° | 176.8° |
| C15 | C17 | N5 | H29 | 2.5° | 3.5° |
| C17 | C15 | N4 | C12 | 46.0° | 90.7° |
| H25 | C15 | C16 | H26 | 63.4° | 179.7° |
| H25 | C15 | C16 | H27 | 56.6° | 59.7° |
| H25 | C15 | C16 | H28 | 176.6° | 60.4° |
| H25 | C15 | C17 | O6 | 109.5° | 155.7° |
| H25 | C15 | N4 | C12 | 160.6° | 29.5° |
| H25 | C15 | C17 | N5 | 72.2° | 23.7° |
| H26 | C16 | H27 | H28 | 120.0° | 119.9° |
| O6 | C17 | N5 | C18 | 0.7° | 3.8° |
| O6 | C17 | N5 | H29 | 179.3° | 175.9° |
| C18 | N5 | H29 | C17 | 180.0° | 179.7° |
| N5 | C18 | C19 | C20 | 120.5° | 119.0° |
| N5 | C18 | C19 | H30 | 122.1° | 120.0° |
| N5 | C18 | C20 | H30 | 119.3° | 119.1° |
| N5 | C18 | C19 | O7 | 26.4° | 28.7° |
| N5 | C18 | C20 | C21 | 45.7° | 65.0° |
| N5 | C18 | C20 | H31 | 75.9° | 55.0° |
| N5 | C18 | C20 | H32 | 167.3° | 175.0° |
| N5 | C18 | C19 | N6 | 155.9° | 151.4° |
| H29 | N5 | C18 | C19 | 91.2° | 28.4° |
| H29 | N5 | C18 | C20 | 28.9° | 91.0° |
| H29 | N5 | C18 | H30 | 147.4° | 149.7° |
| C19 | C18 | C20 | H30 | 117.5° | 121.9° |
| C18 | C19 | O7 | N6 | 177.7° | 179.9° |
| C19 | C18 | C20 | C21 | 168.8° | 176.0° |
| C19 | C18 | C20 | H31 | 47.2° | 64.0° |
| C19 | C18 | C20 | H32 | 69.5° | 56.0° |
| C18 | C19 | N6 | C33 | 1.2° | 2.9° |
| C18 | C19 | N6 | C25 | 176.5° | 177.2° |
| C19 | C18 | N5 | C17 | 88.8° | 151.3° |
| C20 | C18 | C19 | O7 | 94.2° | 90.3° |
| C18 | C20 | C21 | H31 | 121.6° | 119.9° |
| C18 | C20 | C21 | H32 | 121.6° | 120.0° |
| C18 | C20 | H31 | H32 | 114.7° | 120.0° |
| C18 | C20 | C21 | C22 | 178.2° | 180.0° |
| C18 | C20 | C21 | H33 | 57.7° | 60.0° |
| C18 | C20 | C21 | H34 | 61.2° | 60.0° |
| C20 | C18 | N5 | C17 | 151.1° | 89.3° |
| C20 | C18 | C19 | N6 | 83.5° | 89.6° |
| H30 | C18 | C19 | O7 | 148.4° | 148.7° |
| H30 | C18 | C20 | C21 | 73.6° | 54.1° |
| H30 | C18 | C20 | H31 | 164.7° | 174.0° |
| H30 | C18 | C20 | H32 | 48.0° | 65.9° |
| H30 | C18 | N5 | C17 | 32.6° | 30.0° |
| H30 | C18 | C19 | N6 | 33.9° | 31.4° |
| O7 | C19 | N6 | C33 | 178.8° | 177.2° |
| O7 | C19 | N6 | C25 | 1.1° | 2.6° |
| C21 | C20 | H31 | H32 | 114.7° | 120.1° |
| C20 | C21 | C22 | H33 | 120.6° | 120.0° |
| C20 | C21 | C22 | H34 | 120.6° | 120.0° |
| C20 | C21 | H33 | H34 | 118.3° | 120.1° |
| C20 | C21 | C22 | C23 | 55.8° | 180.0° |
| C20 | C21 | C22 | H35 | 176.5° | 60.0° |
| C20 | C21 | C22 | H36 | 64.9° | 60.0° |
| H31 | C20 | C21 | C22 | 60.1° | 60.1° |
| H31 | C20 | C21 | H33 | 179.3° | 180.0° |
| H31 | C20 | C21 | H34 | 60.4° | 59.9° |
| H32 | C20 | C21 | C22 | 56.6° | 60.0° |
| H32 | C20 | C21 | H33 | 64.0° | 59.9° |
| H32 | C20 | C21 | H34 | 177.1° | 180.0° |
| C22 | C21 | H33 | H34 | 118.3° | 120.0° |
| C21 | C22 | C23 | H35 | 120.7° | 120.0° |
| C21 | C22 | C23 | H36 | 120.7° | 120.0° |
| C21 | C22 | H35 | H36 | 117.9° | 119.9° |
| C21 | C22 | C23 | H37 | 180.0° | 60.0° |
| C21 | C22 | C23 | H38 | 60.0° | 60.0° |
| C21 | C22 | C23 | H39 | 60.0° | 180.0° |
| H33 | C21 | C22 | C23 | 64.8° | 60.0° |
| H33 | C21 | C22 | H35 | 55.9° | 180.0° |
| H33 | C21 | C22 | H36 | 174.6° | 60.0° |
| H34 | C21 | C22 | C23 | 176.4° | 60.0° |
| H34 | C21 | C22 | H35 | 62.9° | 60.0° |
| H34 | C21 | C22 | H36 | 55.7° | 180.0° |
| C23 | C22 | H35 | H36 | 117.9° | 120.0° |
| C22 | C23 | H37 | H38 | 120.0° | 119.9° |
| C22 | C23 | H37 | H39 | 120.0° | 120.1° |
| C22 | C23 | H38 | H39 | 120.0° | 120.0° |
| H35 | C22 | C23 | H37 | 59.3° | 179.9° |
| H35 | C22 | C23 | H38 | 179.3° | 60.0° |
| H35 | C22 | C23 | H39 | 60.7° | 60.0° |
| H36 | C22 | C23 | H37 | 59.3° | 60.0° |
| H36 | C22 | C23 | H38 | 60.7° | 180.0° |
| H36 | C22 | C23 | H39 | 179.3° | 60.1° |
| H37 | C23 | H38 | H39 | 120.0° | 120.0° |
| C33 | N6 | C25 | C19 | 177.8° | 179.8° |
| C33 | N6 | C25 | C26 | 108.8° | 32.5° |
| C33 | N6 | C25 | C24 | 126.3° | 87.1° |
| C33 | N6 | C25 | H40 | 5.7° | 153.0° |
| N6 | C33 | H47 | H48 | 120.0° | 120.0° |
| N6 | C33 | H47 | H49 | 120.0° | 120.0° |
| N6 | C33 | H48 | H49 | 120.0° | 119.9° |
| CL1 | C32 | C30 | C31 | 179.4° | 179.7° |
| CL1 | C32 | C30 | C28 | 179.6° | 180.0° |
| CL1 | C32 | C31 | C29 | 179.8° | 179.8° |
| CL1 | C32 | C30 | H45 | 0.4° | 0.3° |
| CL1 | C32 | C31 | H46 | 0.2° | 0.3° |
| N6 | C25 | C26 | C27 | 59.6° | 175.8° |
| N6 | C25 | C26 | C24 | 130.2° | 118.9° |
| N6 | C25 | C26 | H40 | 114.8° | 120.6° |
| N6 | C25 | C24 | H40 | 120.8° | 120.0° |
| N6 | C25 | C24 | O8 | 105.9° | 87.6° |
| N6 | C25 | C26 | H41 | 179.6° | 55.8° |
| N6 | C25 | C26 | H42 | 60.5° | 64.2° |
| C25 | N6 | C33 | H47 | 180.0° | 176.3° |
| C25 | N6 | C33 | H48 | 60.0° | 63.6° |
| C25 | N6 | C33 | H49 | 60.0° | 56.4° |
| N6 | C25 | C24 | N7 | 74.7° | 92.2° |
| C32 | C30 | C28 | H45 | 180.0° | 179.7° |
| C32 | C30 | C28 | C27 | 0.2° | 0.0° |
| C30 | C32 | C31 | C29 | 0.3° | 0.5° |
| C32 | C30 | C28 | H43 | 179.8° | 180.0° |
| C30 | C32 | C31 | H46 | 179.6° | 180.0° |
| C28 | C30 | C32 | C31 | 0.1° | 0.3° |
| C30 | C28 | C27 | H43 | 180.0° | 180.0° |
| C30 | C28 | C27 | C29 | 0.5° | 0.0° |
| C30 | C28 | C27 | C26 | 178.5° | 179.8° |
| C32 | C31 | C29 | H46 | 180.0° | 179.5° |
| C32 | C31 | C29 | C27 | 0.6° | 0.4° |
| C32 | C31 | C29 | H44 | 179.4° | 179.4° |
| C31 | C32 | C30 | H45 | 179.9° | 180.0° |
| C28 | C27 | C29 | C31 | 0.7° | 0.2° |
| C28 | C27 | C29 | C26 | 178.1° | 179.8° |
| C28 | C27 | C26 | C25 | 105.8° | 96.4° |
| C28 | C27 | C26 | H41 | 134.1° | 143.6° |
| C28 | C27 | C26 | H42 | 14.2° | 23.6° |
| C28 | C27 | C29 | H44 | 179.3° | 179.7° |
| C27 | C28 | C30 | H45 | 179.8° | 179.8° |
| C31 | C29 | C27 | H44 | 180.0° | 179.9° |
| C31 | C29 | C27 | C26 | 178.8° | 180.0° |
| C29 | C27 | C26 | C25 | 72.3° | 83.4° |
| C29 | C27 | C26 | H41 | 47.8° | 36.6° |
| C29 | C27 | C26 | H42 | 167.7° | 156.6° |
| C29 | C27 | C28 | H43 | 179.5° | 180.0° |
| C27 | C29 | C31 | H46 | 179.4° | 179.9° |
| C27 | C26 | C25 | H41 | 120.1° | 120.0° |
| C27 | C26 | C25 | H42 | 120.1° | 120.0° |
| C27 | C26 | C25 | C24 | 170.3° | 65.3° |
| C27 | C26 | C25 | H40 | 55.2° | 55.2° |
| C27 | C26 | H41 | H42 | 119.8° | 120.0° |
| C26 | C27 | C28 | H43 | 1.5° | 0.3° |
| C26 | C27 | C29 | H44 | 1.2° | 0.1° |
| C26 | C25 | C24 | H40 | 114.9° | 120.5° |
| C26 | C25 | C24 | O8 | 18.4° | 31.8° |
| C25 | C26 | H41 | H42 | 119.8° | 120.0° |
| C26 | C25 | N6 | C19 | 69.0° | 147.4° |
| C26 | C25 | C24 | N7 | 161.0° | 148.4° |
| C25 | C24 | O8 | N7 | 179.3° | 179.8° |
| C24 | C25 | C26 | H41 | 50.2° | 174.7° |
| C24 | C25 | C26 | H42 | 69.7° | 54.6° |
| C25 | C24 | N7 | C34 | 179.0° | 174.7° |
| C25 | C24 | N7 | H50 | 1.0° | 5.8° |
| C24 | C25 | N6 | C19 | 55.9° | 93.1° |
| O8 | C24 | C25 | H40 | 133.3° | 152.3° |
| O8 | C24 | N7 | C34 | 1.7° | 5.1° |
| O8 | C24 | N7 | H50 | 178.3° | 174.4° |
| H40 | C25 | C26 | H41 | 64.8° | 64.8° |
| H40 | C25 | C26 | H42 | 175.3° | 175.2° |
| H40 | C25 | N6 | C19 | 176.5° | 26.9° |
| H40 | C25 | C24 | N7 | 46.1° | 27.9° |
| H43 | C28 | C30 | H45 | 0.2° | 0.3° |
| H44 | C29 | C31 | H46 | 0.6° | 0.1° |
| H47 | C33 | H48 | H49 | 120.0° | 120.0° |
| H47 | C33 | N6 | C19 | 2.2° | 3.5° |
| H48 | C33 | N6 | C19 | 117.8° | 116.6° |
| H49 | C33 | N6 | C19 | 122.2° | 123.4° |
| C34 | N7 | H50 | C24 | 180.0° | 179.5° |
| N7 | C34 | C35 | C36 | 118.1° | 119.0° |
| N7 | C34 | C35 | H51 | 120.7° | 119.8° |
| N7 | C34 | C36 | H51 | 122.0° | 119.2° |
| N7 | C34 | C35 | O9 | 122.8° | 26.7° |
| N7 | C34 | C36 | O10 | 53.3° | 65.0° |
| N7 | C34 | C36 | H52 | 67.2° | 54.9° |
| N7 | C34 | C36 | H53 | 173.8° | 175.0° |
| N7 | C34 | C35 | N8 | 56.5° | 153.1° |
| H50 | N7 | C34 | C35 | 127.3° | 27.1° |
| H50 | N7 | C34 | C36 | 113.8° | 92.3° |
| H50 | N7 | C34 | H51 | 7.4° | 148.0° |
| C35 | C34 | C36 | H51 | 121.2° | 121.9° |
| C34 | C35 | O9 | N8 | 179.3° | 179.8° |
| C35 | C34 | C36 | O10 | 170.1° | 176.2° |
| C35 | C34 | C36 | H52 | 49.6° | 63.9° |
| C35 | C34 | C36 | H53 | 69.5° | 56.1° |
| C34 | C35 | N8 | C46 | 1.7° | 3.2° |
| C34 | C35 | N8 | C38 | 178.8° | 177.1° |
| C35 | C34 | N7 | C24 | 52.8° | 152.4° |
| C36 | C34 | C35 | O9 | 4.6° | 92.3° |
| C34 | C36 | O10 | H52 | 120.5° | 120.0° |
| C34 | C36 | O10 | H53 | 120.5° | 120.0° |
| C34 | C36 | H52 | H53 | 118.5° | 120.0° |
| C34 | C36 | O10 | H54 | 180.0° | 180.0° |
| C36 | C34 | N7 | C24 | 66.1° | 88.2° |
| C36 | C34 | C35 | N8 | 174.7° | 87.9° |
| H51 | C34 | C35 | O9 | 116.6° | 146.5° |
| H51 | C34 | C36 | O10 | 68.7° | 54.2° |
| H51 | C34 | C36 | H52 | 170.8° | 174.2° |
| H51 | C34 | C36 | H53 | 51.8° | 65.8° |
| H51 | C34 | N7 | C24 | 172.6° | 31.5° |
| H51 | C34 | C35 | N8 | 64.1° | 33.3° |
| O9 | C35 | N8 | C46 | 179.1° | 176.7° |
| O9 | C35 | N8 | C38 | 2.0° | 3.0° |
| O10 | C36 | H52 | H53 | 118.6° | 120.0° |
| H52 | C36 | O10 | H54 | 59.5° | 60.1° |
| H53 | C36 | O10 | H54 | 59.5° | 60.0° |
| C46 | N8 | C38 | C35 | 177.4° | 179.7° |
| C46 | N8 | C38 | C39 | 107.2° | 18.3° |
| C46 | N8 | C38 | C37 | 124.3° | 101.2° |
| C46 | N8 | C38 | H55 | 7.4° | 138.8° |
| N8 | C46 | H62 | H63 | 120.0° | 120.0° |
| N8 | C46 | H62 | H64 | 120.0° | 120.1° |
| N8 | C46 | H63 | H64 | 120.0° | 120.1° |
| CL2 | C45 | C43 | C44 | 179.2° | 179.8° |
| CL2 | C45 | C43 | C41 | 179.4° | 180.0° |
| CL2 | C45 | C44 | C42 | 179.9° | 179.8° |
| CL2 | C45 | C43 | H60 | 0.6° | 0.2° |
| CL2 | C45 | C44 | H61 | 0.1° | 0.2° |
| N8 | C38 | C39 | C40 | 46.9° | 171.6° |
| N8 | C38 | C39 | C37 | 131.4° | 118.8° |
| N8 | C38 | C39 | H55 | 115.1° | 120.5° |
| N8 | C38 | C37 | H55 | 117.1° | 119.9° |
| N8 | C38 | C37 | O11 | 144.8° | 11.6° |
| N8 | C38 | C39 | H56 | 166.8° | 51.5° |
| N8 | C38 | C39 | H57 | 72.9° | 68.4° |
| C38 | N8 | C46 | H62 | 180.0° | 176.7° |
| C38 | N8 | C46 | H63 | 60.0° | 63.4° |
| C38 | N8 | C46 | H64 | 60.0° | 56.6° |
| N8 | C38 | C37 | N9 | 35.3° | 168.5° |
| C45 | C43 | C41 | H60 | 180.0° | 179.8° |
| C45 | C43 | C41 | C40 | 0.6° | 0.0° |
| C43 | C45 | C44 | C42 | 0.7° | 0.4° |
| C45 | C43 | C41 | H58 | 179.3° | 180.0° |
| C43 | C45 | C44 | H61 | 179.3° | 180.0° |
| C41 | C43 | C45 | C44 | 0.2° | 0.2° |
| C43 | C41 | C40 | H58 | 180.0° | 180.0° |
| C43 | C41 | C40 | C42 | 1.0° | 0.0° |
| C43 | C41 | C40 | C39 | 179.8° | 179.7° |
| C45 | C44 | C42 | H61 | 180.0° | 179.6° |
| C45 | C44 | C42 | C40 | 0.3° | 0.5° |
| C45 | C44 | C42 | H59 | 179.7° | 179.5° |
| C44 | C45 | C43 | H60 | 179.8° | 180.0° |
| C41 | C40 | C42 | C44 | 0.5° | 0.3° |
| C41 | C40 | C42 | C39 | 178.7° | 179.7° |
| C41 | C40 | C39 | C38 | 86.1° | 99.3° |
| C41 | C40 | C39 | H56 | 33.7° | 140.7° |
| C41 | C40 | C39 | H57 | 154.0° | 20.7° |
| C41 | C40 | C42 | H59 | 179.4° | 179.7° |
| C40 | C41 | C43 | H60 | 179.4° | 179.8° |
| C44 | C42 | C40 | H59 | 180.0° | 180.0° |
| C44 | C42 | C40 | C39 | 179.3° | 180.0° |
| C42 | C40 | C39 | C38 | 92.6° | 80.4° |
| C42 | C40 | C39 | H56 | 147.5° | 39.6° |
| C42 | C40 | C39 | H57 | 27.2° | 159.6° |
| C42 | C40 | C41 | H58 | 179.0° | 180.0° |
| C40 | C42 | C44 | H61 | 179.7° | 179.9° |
| C40 | C39 | C38 | H56 | 119.9° | 120.0° |
| C40 | C39 | C38 | H57 | 119.8° | 120.0° |
| C40 | C39 | C38 | C37 | 178.3° | 69.6° |
| C40 | C39 | C38 | H55 | 68.2° | 51.1° |
| C40 | C39 | H56 | H57 | 120.4° | 120.1° |
| C39 | C40 | C41 | H58 | 0.2° | 0.3° |
| C39 | C40 | C42 | H59 | 0.7° | 0.0° |
| C39 | C38 | C37 | H55 | 113.4° | 120.7° |
| C39 | C38 | C37 | O11 | 15.4° | 107.8° |
| C38 | C39 | H56 | H57 | 120.4° | 119.9° |
| C39 | C38 | N8 | C35 | 70.2° | 161.4° |
| C39 | C38 | C37 | N9 | 164.7° | 72.1° |
| C38 | C37 | O11 | N9 | 179.9° | 179.9° |
| C37 | C38 | C39 | H56 | 61.8° | 170.3° |
| C37 | C38 | C39 | H57 | 58.4° | 50.4° |
| C38 | C37 | N9 | C47 | 179.8° | 176.9° |
| C38 | C37 | N9 | H65 | 0.3° | 3.5° |
| C37 | C38 | N8 | C35 | 58.3° | 79.1° |
| O11 | C37 | C38 | H55 | 98.0° | 131.5° |
| O11 | C37 | N9 | C47 | 0.1° | 3.0° |
| O11 | C37 | N9 | H65 | 179.9° | 176.6° |
| H55 | C38 | C39 | H56 | 51.7° | 69.0° |
| H55 | C38 | C39 | H57 | 172.0° | 171.1° |
| H55 | C38 | N8 | C35 | 175.2° | 40.9° |
| H55 | C38 | C37 | N9 | 81.8° | 48.6° |
| H58 | C41 | C43 | H60 | 0.7° | 0.2° |
| H59 | C42 | C44 | H61 | 0.3° | 0.1° |
| H62 | C46 | H63 | H64 | 120.0° | 120.0° |
| H62 | C46 | N8 | C35 | 2.8° | 3.0° |
| H63 | C46 | N8 | C35 | 117.2° | 116.9° |
| H64 | C46 | N8 | C35 | 122.8° | 123.1° |
| C47 | N9 | H65 | C37 | 180.0° | 179.6° |
| N9 | C47 | C48 | C49 | 120.7° | 118.7° |
| N9 | C47 | C48 | H66 | 118.9° | 120.8° |
| N9 | C47 | C49 | H66 | 119.2° | 120.2° |
| N9 | C47 | C48 | O12 | 141.0° | 20.0° |
| N9 | C47 | C49 | H67 | 57.6° | 55.7° |
| N9 | C47 | C49 | H68 | 177.3° | 64.2° |
| N9 | C47 | C49 | S1 | 62.5° | 175.6° |
| N9 | C47 | C48 | N10 | 38.6° | 160.0° |
| H65 | N9 | C47 | C48 | 116.0° | 42.7° |
| H65 | N9 | C47 | C49 | 120.5° | 76.8° |
| H65 | N9 | C47 | H66 | 2.1° | 163.2° |
| C48 | C47 | C49 | H66 | 120.4° | 120.3° |
| C47 | C48 | O12 | N10 | 179.5° | 180.0° |
| C48 | C47 | C49 | H67 | 62.8° | 63.8° |
| C48 | C47 | C49 | H68 | 56.9° | 176.3° |
| C47 | C48 | N10 | H69 | 179.5° | 0.0° |
| C47 | C48 | N10 | H70 | 0.5° | 180.0° |
| C48 | C47 | C49 | S1 | 177.0° | 56.1° |
| C48 | C47 | N9 | C37 | 63.9° | 137.7° |
| C49 | C47 | C48 | O12 | 20.2° | 98.7° |
| C47 | C49 | H67 | H68 | 119.5° | 120.0° |
| C47 | C49 | H67 | S1 | 120.9° | 119.9° |
| C47 | C49 | H68 | S1 | 120.9° | 120.2° |
| C49 | C47 | N9 | C37 | 59.5° | 102.8° |
| C49 | C47 | C48 | N10 | 159.3° | 81.2° |
| H66 | C47 | C48 | O12 | 100.1° | 140.8° |
| H66 | C47 | C49 | H67 | 176.8° | 175.9° |
| H66 | C47 | C49 | H68 | 63.5° | 56.0° |
| H66 | C47 | C49 | S1 | 56.6° | 64.3° |
| H66 | C47 | N9 | C37 | 177.9° | 17.2° |
| H66 | C47 | C48 | N10 | 80.3° | 39.3° |
| O12 | C48 | N10 | H69 | 0.0° | 180.0° |
| O12 | C48 | N10 | H70 | 180.0° | 0.0° |
| H67 | C49 | H68 | S1 | 119.5° | 120.0° |
| H69 | N10 | H70 | C48 | 180.0° | 180.0° |
