PRD_002562
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | S1 | sing | 1.81Å | 1.82Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.22Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | N2 | sing | 1.46Å | 1.47Å | |
| CL1 | C14 | sing | 1.74Å | 1.75Å | |
| N2 | C7 | sing | 1.48Å | 1.47Å | |
| C12 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| O3 | C6 | doub | 1.21Å | 1.22Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| N3 | C16 | sing | 1.48Å | 1.45Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | O4 | doub | 1.21Å | 1.22Å | |
| C18 | O5 | doub | 1.21Å | 1.22Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| C19 | C18 | sing | 1.51Å | 1.52Å | |
| C19 | N4 | sing | 1.48Å | 1.47Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H26 | sing | 1.08Å | 1.08Å | |
| C25 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | H27 | sing | 1.08Å | 1.08Å | |
| C35 | N5 | sing | 1.46Å | 1.48Å | |
| CL2 | C34 | sing | 1.74Å | 1.75Å | |
| N5 | C27 | sing | 1.48Å | 1.48Å | |
| C32 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | sing | 1.51Å | 1.49Å | |
| O6 | C26 | doub | 1.21Å | 1.21Å | |
| C27 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| C28 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.08Å | 1.08Å | |
| C31 | H32 | sing | 1.08Å | 1.08Å | |
| C32 | H33 | sing | 1.08Å | 1.08Å | |
| C33 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H36 | sing | 1.09Å | 1.10Å | |
| C35 | H37 | sing | 1.09Å | 1.10Å | |
| N6 | C36 | sing | 1.48Å | 1.46Å | |
| N6 | H38 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.51Å | 1.52Å | |
| C36 | C38 | sing | 1.53Å | 1.55Å | |
| C36 | H39 | sing | 1.09Å | 1.10Å | |
| C37 | O7 | doub | 1.21Å | 1.22Å | |
| C38 | O8 | sing | 1.43Å | 1.44Å | |
| C38 | H40 | sing | 1.09Å | 1.10Å | |
| C38 | H41 | sing | 1.09Å | 1.10Å | |
| O8 | H42 | sing | 0.97Å | 0.95Å | |
| C48 | N7 | sing | 1.47Å | 1.47Å | |
| CL3 | C47 | sing | 1.74Å | 1.75Å | |
| N7 | C40 | sing | 1.48Å | 1.48Å | |
| C45 | C47 | doub | 1.38Å | 1.40Å | Aromatic |
| C45 | C43 | sing | 1.38Å | 1.39Å | Aromatic |
| C47 | C46 | sing | 1.38Å | 1.40Å | Aromatic |
| C43 | C42 | doub | 1.38Å | 1.41Å | Aromatic |
| C46 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | C44 | sing | 1.38Å | 1.40Å | Aromatic |
| C42 | C41 | sing | 1.51Å | 1.53Å | |
| C40 | C41 | sing | 1.53Å | 1.55Å | |
| C40 | C39 | sing | 1.50Å | 1.50Å | |
| O9 | C39 | doub | 1.21Å | 1.22Å | |
| C40 | H43 | sing | 1.09Å | 1.10Å | |
| C41 | H44 | sing | 1.09Å | 1.10Å | |
| C41 | H45 | sing | 1.09Å | 1.10Å | |
| C43 | H46 | sing | 1.08Å | 1.08Å | |
| C44 | H47 | sing | 1.08Å | 1.08Å | |
| C45 | H48 | sing | 1.08Å | 1.08Å | |
| C46 | H49 | sing | 1.08Å | 1.08Å | |
| C48 | H50 | sing | 1.09Å | 1.10Å | |
| C48 | H51 | sing | 1.09Å | 1.10Å | |
| C48 | H52 | sing | 1.09Å | 1.10Å | |
| N8 | C49 | sing | 1.48Å | 1.46Å | |
| N8 | H53 | sing | 0.97Å | 1.00Å | |
| C49 | C50 | sing | 1.51Å | 1.52Å | |
| C49 | C51 | sing | 1.53Å | 1.54Å | |
| C49 | H54 | sing | 1.09Å | 1.10Å | |
| C50 | O10 | doub | 1.21Å | 1.22Å | |
| C51 | H55 | sing | 1.09Å | 1.10Å | |
| C51 | H56 | sing | 1.09Å | 1.10Å | |
| N9 | C52 | sing | 1.46Å | 1.46Å | |
| N9 | H57 | sing | 0.97Å | 1.00Å | |
| C52 | C53 | sing | 1.51Å | 1.50Å | |
| C52 | H58 | sing | 1.09Å | 1.10Å | |
| C52 | H59 | sing | 1.09Å | 1.10Å | |
| C53 | O11 | doub | 1.21Å | 1.23Å | |
| N10 | H60 | sing | 0.97Å | 1.00Å | |
| N10 | H61 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| S1 | C51 | sing | 1.81Å | 1.81Å | |
| C4 | N2 | sing | 1.36Å | 1.36Å | |
| C6 | N3 | sing | 1.37Å | 1.36Å | |
| C17 | N4 | sing | 1.36Å | 1.35Å | |
| C18 | N5 | sing | 1.37Å | 1.38Å | |
| C26 | N6 | sing | 1.36Å | 1.33Å | |
| C37 | N7 | sing | 1.36Å | 1.37Å | |
| C39 | N8 | sing | 1.36Å | 1.35Å | |
| C50 | N9 | sing | 1.35Å | 1.37Å | |
| C53 | N10 | sing | 1.35Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.4° | 120.0° |
| O1 | C1 | N1 | 125.4° | 120.0° |
| C1 | C2 | S1 | 108.7° | 109.5° |
| C1 | C2 | H1 | 109.7° | 109.5° |
| C1 | C2 | H2 | 109.7° | 109.4° |
| C2 | C1 | N1 | 114.2° | 119.9° |
| S1 | C2 | H1 | 109.7° | 109.5° |
| S1 | C2 | H2 | 109.6° | 109.5° |
| C2 | S1 | C51 | 97.8° | 103.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| C3 | N1 | H3 | 122.4° | 119.9° |
| N1 | C3 | C4 | 104.3° | 109.5° |
| N1 | C3 | C5 | 114.6° | 109.5° |
| N1 | C3 | H4 | 109.3° | 109.4° |
| C3 | N1 | C1 | 115.2° | 120.0° |
| H3 | N1 | C1 | 122.4° | 120.1° |
| C4 | C3 | C5 | 112.0° | 109.5° |
| C4 | C3 | H4 | 108.4° | 109.4° |
| C3 | C4 | O2 | 113.5° | 120.4° |
| C3 | C4 | N2 | 125.1° | 119.1° |
| C5 | C3 | H4 | 108.0° | 109.5° |
| C3 | C5 | H5 | 109.5° | 109.4° |
| C3 | C5 | H6 | 109.5° | 109.5° |
| C3 | C5 | H7 | 109.5° | 109.5° |
| O2 | C4 | N2 | 121.4° | 120.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H5 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| C15 | N2 | C7 | 122.7° | 121.7° |
| N2 | C15 | H15 | 109.5° | 109.5° |
| N2 | C15 | H16 | 109.5° | 109.4° |
| N2 | C15 | H17 | 109.5° | 109.5° |
| C15 | N2 | C4 | 117.2° | 121.7° |
| CL1 | C14 | C12 | 120.5° | 120.0° |
| CL1 | C14 | C13 | 117.9° | 120.0° |
| N2 | C7 | C8 | 110.4° | 109.5° |
| N2 | C7 | C6 | 116.9° | 108.8° |
| N2 | C7 | H8 | 109.7° | 109.6° |
| C7 | N2 | C4 | 120.0° | 116.7° |
| C14 | C12 | C10 | 118.1° | 120.0° |
| C12 | C14 | C13 | 121.6° | 119.9° |
| C14 | C12 | H13 | 121.0° | 120.0° |
| C12 | C10 | C9 | 120.9° | 120.0° |
| C12 | C10 | H11 | 119.6° | 120.0° |
| C10 | C12 | H13 | 120.9° | 120.0° |
| C14 | C13 | C11 | 119.6° | 120.0° |
| C14 | C13 | H14 | 120.2° | 120.0° |
| C10 | C9 | C11 | 120.5° | 120.0° |
| C10 | C9 | C8 | 120.5° | 120.0° |
| C9 | C10 | H11 | 119.6° | 120.0° |
| C13 | C11 | C9 | 119.2° | 120.0° |
| C13 | C11 | H12 | 120.4° | 120.0° |
| C11 | C13 | H14 | 120.2° | 120.0° |
| C11 | C9 | C8 | 118.9° | 120.0° |
| C9 | C11 | H12 | 120.4° | 120.0° |
| C9 | C8 | C7 | 109.3° | 109.4° |
| C9 | C8 | H9 | 109.5° | 109.5° |
| C9 | C8 | H10 | 109.5° | 109.5° |
| C8 | C7 | C6 | 101.6° | 109.6° |
| C8 | C7 | H8 | 108.8° | 109.6° |
| C7 | C8 | H9 | 109.5° | 109.4° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C6 | O3 | 118.0° | 120.6° |
| C6 | C7 | H8 | 109.0° | 109.7° |
| C7 | C6 | N3 | 119.5° | 118.7° |
| O3 | C6 | N3 | 122.5° | 120.7° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H17 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.4° |
| C16 | N3 | H18 | 118.3° | 122.2° |
| N3 | C16 | C17 | 106.8° | 108.7° |
| N3 | C16 | H19 | 110.1° | 109.7° |
| N3 | C16 | H20 | 110.1° | 109.6° |
| C16 | N3 | C6 | 123.4° | 115.5° |
| H18 | N3 | C6 | 118.3° | 122.3° |
| C17 | C16 | H19 | 110.2° | 109.6° |
| C17 | C16 | H20 | 110.1° | 109.5° |
| C16 | C17 | O4 | 118.2° | 120.4° |
| C16 | C17 | N4 | 118.7° | 119.1° |
| H19 | C16 | H20 | 109.5° | 109.7° |
| O4 | C17 | N4 | 123.2° | 120.5° |
| O5 | C18 | C19 | 116.2° | 120.6° |
| O5 | C18 | N5 | 123.2° | 120.7° |
| H21 | N4 | C19 | 119.7° | 121.7° |
| H21 | N4 | C17 | 119.7° | 121.7° |
| C18 | C19 | N4 | 115.4° | 109.0° |
| C18 | C19 | C20 | 107.2° | 109.5° |
| C18 | C19 | H22 | 109.3° | 109.6° |
| C19 | C18 | N5 | 120.6° | 118.7° |
| N4 | C19 | C20 | 105.7° | 109.6° |
| N4 | C19 | H22 | 110.1° | 109.5° |
| C19 | N4 | C17 | 120.6° | 116.6° |
| C20 | C19 | H22 | 109.0° | 109.6° |
| C19 | C20 | C24 | 120.9° | 120.0° |
| C19 | C20 | C25 | 120.1° | 120.0° |
| C20 | C24 | C22 | 120.6° | 120.0° |
| C20 | C24 | H26 | 119.7° | 120.0° |
| C24 | C20 | C25 | 119.0° | 120.0° |
| C22 | C21 | H23 | 120.2° | 120.0° |
| C21 | C22 | H24 | 119.9° | 120.0° |
| C22 | C21 | C23 | 119.7° | 120.0° |
| C21 | C22 | C24 | 120.2° | 120.0° |
| H23 | C21 | C23 | 120.2° | 120.0° |
| H24 | C22 | C24 | 119.9° | 120.0° |
| C21 | C23 | H25 | 119.8° | 120.0° |
| C21 | C23 | C25 | 120.3° | 120.0° |
| H25 | C23 | C25 | 119.9° | 120.0° |
| C22 | C24 | H26 | 119.7° | 120.0° |
| C20 | C25 | C23 | 120.3° | 120.0° |
| C20 | C25 | H27 | 119.8° | 120.0° |
| C23 | C25 | H27 | 119.9° | 120.0° |
| C35 | N5 | C27 | 118.7° | 122.2° |
| N5 | C35 | H35 | 109.5° | 109.5° |
| N5 | C35 | H36 | 109.5° | 109.5° |
| N5 | C35 | H37 | 109.5° | 109.4° |
| C35 | N5 | C18 | 119.1° | 122.2° |
| CL2 | C34 | C32 | 118.1° | 120.0° |
| CL2 | C34 | C33 | 120.4° | 120.0° |
| N5 | C27 | C28 | 106.0° | 109.6° |
| N5 | C27 | C26 | 116.5° | 108.7° |
| N5 | C27 | H28 | 108.8° | 109.6° |
| C27 | N5 | C18 | 122.2° | 115.6° |
| C34 | C32 | C30 | 119.5° | 120.0° |
| C32 | C34 | C33 | 121.6° | 120.0° |
| C34 | C32 | H33 | 120.2° | 120.0° |
| C32 | C30 | C29 | 118.6° | 120.0° |
| C32 | C30 | H31 | 120.7° | 120.0° |
| C30 | C32 | H33 | 120.2° | 120.0° |
| C34 | C33 | C31 | 119.5° | 120.0° |
| C34 | C33 | H34 | 120.3° | 120.0° |
| C30 | C29 | C31 | 122.2° | 120.0° |
| C30 | C29 | C28 | 117.2° | 120.0° |
| C29 | C30 | H31 | 120.7° | 120.0° |
| C33 | C31 | C29 | 118.7° | 120.0° |
| C33 | C31 | H32 | 120.7° | 120.0° |
| C31 | C33 | H34 | 120.3° | 120.0° |
| C31 | C29 | C28 | 120.6° | 120.0° |
| C29 | C31 | H32 | 120.7° | 120.0° |
| C29 | C28 | C27 | 107.4° | 109.5° |
| C29 | C28 | H29 | 110.0° | 109.5° |
| C29 | C28 | H30 | 110.0° | 109.5° |
| C28 | C27 | C26 | 108.5° | 109.6° |
| C28 | C27 | H28 | 108.1° | 109.6° |
| C27 | C28 | H29 | 110.0° | 109.4° |
| C27 | C28 | H30 | 110.0° | 109.5° |
| C27 | C26 | O6 | 118.9° | 120.4° |
| C26 | C27 | H28 | 108.6° | 109.7° |
| C27 | C26 | N6 | 116.5° | 119.0° |
| O6 | C26 | N6 | 124.6° | 120.5° |
| H29 | C28 | H30 | 109.5° | 109.5° |
| H35 | C35 | H36 | 109.5° | 109.5° |
| H35 | C35 | H37 | 109.4° | 109.5° |
| H36 | C35 | H37 | 109.5° | 109.5° |
| C36 | N6 | H38 | 119.9° | 121.7° |
| N6 | C36 | C37 | 113.9° | 108.8° |
| N6 | C36 | C38 | 107.5° | 109.6° |
| N6 | C36 | H39 | 107.8° | 109.6° |
| C36 | N6 | C26 | 120.2° | 116.6° |
| H38 | N6 | C26 | 119.9° | 121.7° |
| C37 | C36 | C38 | 113.3° | 109.6° |
| C37 | C36 | H39 | 107.1° | 109.5° |
| C36 | C37 | O7 | 114.3° | 120.6° |
| C36 | C37 | N7 | 123.4° | 118.8° |
| C38 | C36 | H39 | 106.8° | 109.7° |
| C36 | C38 | O8 | 106.7° | 109.4° |
| C36 | C38 | H40 | 110.2° | 109.5° |
| C36 | C38 | H41 | 110.2° | 109.5° |
| O7 | C37 | N7 | 122.3° | 120.6° |
| O8 | C38 | H40 | 110.2° | 109.5° |
| O8 | C38 | H41 | 110.2° | 109.5° |
| C38 | O8 | H42 | 109.5° | 114.0° |
| H40 | C38 | H41 | 109.5° | 109.6° |
| C48 | N7 | C40 | 120.8° | 122.2° |
| N7 | C48 | H50 | 109.5° | 109.4° |
| N7 | C48 | H51 | 109.5° | 109.5° |
| N7 | C48 | H52 | 109.5° | 109.5° |
| C48 | N7 | C37 | 119.6° | 122.2° |
| CL3 | C47 | C45 | 118.1° | 120.0° |
| CL3 | C47 | C46 | 119.2° | 120.0° |
| N7 | C40 | C41 | 115.9° | 109.6° |
| N7 | C40 | C39 | 112.6° | 107.9° |
| N7 | C40 | H43 | 106.6° | 109.6° |
| C40 | N7 | C37 | 119.5° | 115.6° |
| C47 | C45 | C43 | 117.8° | 120.0° |
| C45 | C47 | C46 | 122.7° | 120.0° |
| C47 | C45 | H48 | 121.1° | 120.0° |
| C45 | C43 | C42 | 120.2° | 120.0° |
| C45 | C43 | H46 | 119.9° | 120.0° |
| C43 | C45 | H48 | 121.1° | 120.0° |
| C47 | C46 | C44 | 119.1° | 120.0° |
| C47 | C46 | H49 | 120.4° | 120.0° |
| C43 | C42 | C44 | 121.2° | 120.0° |
| C43 | C42 | C41 | 119.7° | 120.0° |
| C42 | C43 | H46 | 119.9° | 120.0° |
| C46 | C44 | C42 | 119.0° | 120.0° |
| C46 | C44 | H47 | 120.5° | 120.0° |
| C44 | C46 | H49 | 120.4° | 120.0° |
| C44 | C42 | C41 | 118.9° | 120.0° |
| C42 | C44 | H47 | 120.5° | 120.0° |
| C42 | C41 | C40 | 100.5° | 109.5° |
| C42 | C41 | H44 | 111.6° | 109.5° |
| C42 | C41 | H45 | 111.7° | 109.5° |
| C41 | C40 | C39 | 108.8° | 110.5° |
| C41 | C40 | H43 | 105.8° | 109.6° |
| C40 | C41 | H44 | 111.6° | 109.5° |
| C40 | C41 | H45 | 111.6° | 109.4° |
| C40 | C39 | O9 | 115.6° | 121.3° |
| C39 | C40 | H43 | 106.4° | 109.6° |
| C40 | C39 | N8 | 118.9° | 118.2° |
| O9 | C39 | N8 | 125.5° | 120.5° |
| H44 | C41 | H45 | 109.5° | 109.4° |
| H50 | C48 | H51 | 109.5° | 109.5° |
| H50 | C48 | H52 | 109.5° | 109.5° |
| H51 | C48 | H52 | 109.4° | 109.5° |
| C49 | N8 | H53 | 118.6° | 121.7° |
| N8 | C49 | C50 | 109.2° | 109.5° |
| N8 | C49 | C51 | 114.5° | 108.9° |
| N8 | C49 | H54 | 109.5° | 109.6° |
| C49 | N8 | C39 | 122.8° | 116.7° |
| H53 | N8 | C39 | 118.6° | 121.6° |
| C50 | C49 | C51 | 106.1° | 109.5° |
| C50 | C49 | H54 | 108.8° | 109.7° |
| C49 | C50 | O10 | 115.9° | 120.0° |
| C49 | C50 | N9 | 120.5° | 120.0° |
| C51 | C49 | H54 | 108.5° | 109.6° |
| C49 | C51 | H55 | 109.6° | 109.5° |
| C49 | C51 | H56 | 109.6° | 109.4° |
| C49 | C51 | S1 | 108.9° | 109.5° |
| O10 | C50 | N9 | 123.6° | 120.0° |
| H55 | C51 | H56 | 109.5° | 109.4° |
| H55 | C51 | S1 | 109.6° | 109.5° |
| H56 | C51 | S1 | 109.6° | 109.5° |
| C52 | N9 | H57 | 117.6° | 120.0° |
| N9 | C52 | C53 | 108.2° | 109.5° |
| N9 | C52 | H58 | 109.8° | 109.5° |
| N9 | C52 | H59 | 109.8° | 109.5° |
| C52 | N9 | C50 | 124.8° | 120.0° |
| H57 | N9 | C50 | 117.6° | 120.0° |
| C53 | C52 | H58 | 109.8° | 109.4° |
| C53 | C52 | H59 | 109.8° | 109.5° |
| C52 | C53 | O11 | 117.7° | 120.0° |
| C52 | C53 | N10 | 118.4° | 120.0° |
| H58 | C52 | H59 | 109.5° | 109.5° |
| O11 | C53 | N10 | 123.8° | 120.0° |
| H60 | N10 | H61 | 120.0° | 120.0° |
| H60 | N10 | C53 | 120.0° | 120.0° |
| H61 | N10 | C53 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 178.8° | 179.7° |
| O1 | C1 | C2 | S1 | 111.1° | 19.1° |
| O1 | C1 | C2 | H1 | 129.0° | 100.9° |
| O1 | C1 | C2 | H2 | 8.8° | 139.1° |
| O1 | C1 | N1 | C3 | 0.6° | 0.0° |
| O1 | C1 | N1 | H3 | 179.4° | 180.0° |
| C1 | C2 | S1 | H1 | 119.9° | 120.0° |
| C1 | C2 | S1 | H2 | 119.9° | 120.0° |
| C1 | C2 | H1 | H2 | 120.4° | 119.9° |
| C2 | C1 | N1 | C3 | 178.1° | 179.7° |
| C2 | C1 | N1 | H3 | 1.9° | 0.3° |
| C1 | C2 | S1 | C51 | 178.8° | 117.8° |
| S1 | C2 | H1 | H2 | 120.3° | 120.1° |
| C2 | S1 | C51 | C49 | 175.8° | 38.6° |
| C2 | S1 | C51 | H55 | 55.9° | 81.4° |
| C2 | S1 | C51 | H56 | 64.3° | 158.6° |
| S1 | C2 | C1 | N1 | 67.7° | 161.2° |
| H1 | C2 | C1 | N1 | 52.2° | 78.8° |
| H1 | C2 | S1 | C51 | 61.3° | 2.2° |
| H2 | C2 | C1 | N1 | 172.5° | 41.2° |
| H2 | C2 | S1 | C51 | 58.9° | 122.2° |
| C3 | N1 | H3 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 124.5° | 120.1° |
| N1 | C3 | C4 | H4 | 116.4° | 120.0° |
| N1 | C3 | C5 | H4 | 122.1° | 120.0° |
| N1 | C3 | C4 | O2 | 80.3° | 7.6° |
| N1 | C3 | C5 | H5 | 180.0° | 60.0° |
| N1 | C3 | C5 | H6 | 60.0° | 179.9° |
| N1 | C3 | C5 | H7 | 60.0° | 59.9° |
| N1 | C3 | C4 | N2 | 98.9° | 172.5° |
| H3 | N1 | C3 | C4 | 64.2° | 44.2° |
| H3 | N1 | C3 | C5 | 58.6° | 75.9° |
| H3 | N1 | C3 | H4 | 180.0° | 164.2° |
| C4 | C3 | C5 | H4 | 119.3° | 120.0° |
| C3 | C4 | O2 | N2 | 179.2° | 179.9° |
| C4 | C3 | C5 | H5 | 61.4° | 60.1° |
| C4 | C3 | C5 | H6 | 178.6° | 60.0° |
| C4 | C3 | C5 | H7 | 58.6° | 180.0° |
| C3 | C4 | N2 | C15 | 179.3° | 0.1° |
| C3 | C4 | N2 | C7 | 1.4° | 180.0° |
| C4 | C3 | N1 | C1 | 115.8° | 135.8° |
| C5 | C3 | C4 | O2 | 44.2° | 112.5° |
| C3 | C5 | H5 | H6 | 120.0° | 120.0° |
| C3 | C5 | H5 | H7 | 120.0° | 119.9° |
| C3 | C5 | H6 | H7 | 120.0° | 120.0° |
| C5 | C3 | N1 | C1 | 121.4° | 104.2° |
| C5 | C3 | C4 | N2 | 136.6° | 67.4° |
| H4 | C3 | C4 | O2 | 163.3° | 127.6° |
| H4 | C3 | C5 | H5 | 57.9° | 180.0° |
| H4 | C3 | C5 | H6 | 62.1° | 60.0° |
| H4 | C3 | C5 | H7 | 177.9° | 60.0° |
| H4 | C3 | N1 | C1 | 0.0° | 15.8° |
| H4 | C3 | C4 | N2 | 17.5° | 52.5° |
| O2 | C4 | N2 | C15 | 1.6° | 180.0° |
| O2 | C4 | N2 | C7 | 179.4° | 0.1° |
| H5 | C5 | H6 | H7 | 120.0° | 120.0° |
| C15 | N2 | C7 | C4 | 177.7° | 180.0° |
| C15 | N2 | C7 | C8 | 64.1° | 173.9° |
| C15 | N2 | C7 | C6 | 51.3° | 54.2° |
| C15 | N2 | C7 | H8 | 176.1° | 65.8° |
| N2 | C15 | H15 | H16 | 120.0° | 120.0° |
| N2 | C15 | H15 | H17 | 120.0° | 120.1° |
| N2 | C15 | H16 | H17 | 120.0° | 120.0° |
| CL1 | C14 | C12 | C13 | 179.6° | 179.7° |
| CL1 | C14 | C12 | C10 | 179.1° | 180.0° |
| CL1 | C14 | C13 | C11 | 179.7° | 179.8° |
| CL1 | C14 | C12 | H13 | 0.9° | 0.2° |
| CL1 | C14 | C13 | H14 | 0.3° | 0.3° |
| N2 | C7 | C8 | C9 | 62.3° | 177.5° |
| N2 | C7 | C8 | C6 | 124.7° | 119.3° |
| N2 | C7 | C8 | H8 | 120.3° | 120.3° |
| N2 | C7 | C6 | H8 | 125.1° | 119.8° |
| N2 | C7 | C6 | O3 | 93.4° | 19.6° |
| N2 | C7 | C8 | H9 | 177.7° | 57.5° |
| N2 | C7 | C8 | H10 | 57.7° | 62.5° |
| C7 | N2 | C15 | H15 | 180.0° | 180.0° |
| C7 | N2 | C15 | H16 | 60.0° | 60.0° |
| C7 | N2 | C15 | H17 | 60.0° | 60.0° |
| N2 | C7 | C6 | N3 | 86.5° | 160.4° |
| C14 | C12 | C10 | H13 | 180.0° | 179.8° |
| C14 | C12 | C10 | C9 | 0.8° | 0.0° |
| C12 | C14 | C13 | C11 | 0.1° | 0.5° |
| C14 | C12 | C10 | H11 | 179.2° | 180.0° |
| C12 | C14 | C13 | H14 | 179.9° | 180.0° |
| C10 | C12 | C14 | C13 | 0.5° | 0.2° |
| C12 | C10 | C9 | H11 | 180.0° | 180.0° |
| C12 | C10 | C9 | C11 | 0.5° | 0.0° |
| C12 | C10 | C9 | C8 | 179.0° | 179.7° |
| C14 | C13 | C11 | H14 | 180.0° | 179.5° |
| C14 | C13 | C11 | C9 | 0.4° | 0.5° |
| C14 | C13 | C11 | H12 | 179.6° | 179.5° |
| C13 | C14 | C12 | H13 | 179.5° | 180.0° |
| C10 | C9 | C11 | C13 | 0.1° | 0.2° |
| C10 | C9 | C11 | C8 | 179.5° | 179.7° |
| C10 | C9 | C8 | C7 | 94.7° | 120.7° |
| C10 | C9 | C8 | H9 | 25.3° | 119.4° |
| C10 | C9 | C8 | H10 | 145.3° | 0.6° |
| C10 | C9 | C11 | H12 | 179.9° | 179.7° |
| C9 | C10 | C12 | H13 | 179.2° | 179.8° |
| C13 | C11 | C9 | H12 | 180.0° | 180.0° |
| C13 | C11 | C9 | C8 | 179.6° | 180.0° |
| C11 | C9 | C8 | C7 | 84.8° | 59.1° |
| C11 | C9 | C8 | H9 | 155.3° | 60.9° |
| C11 | C9 | C8 | H10 | 35.2° | 179.1° |
| C11 | C9 | C10 | H11 | 179.5° | 180.0° |
| C9 | C11 | C13 | H14 | 179.6° | 180.0° |
| C9 | C8 | C7 | H9 | 119.9° | 119.9° |
| C9 | C8 | C7 | H10 | 120.0° | 120.0° |
| C9 | C8 | C7 | C6 | 172.9° | 63.3° |
| C9 | C8 | C7 | H8 | 58.0° | 57.2° |
| C9 | C8 | H9 | H10 | 120.1° | 120.0° |
| C8 | C9 | C10 | H11 | 1.0° | 0.3° |
| C8 | C9 | C11 | H12 | 0.4° | 0.0° |
| C8 | C7 | C6 | H8 | 114.7° | 120.4° |
| C8 | C7 | C6 | O3 | 26.8° | 139.3° |
| C7 | C8 | H9 | H10 | 120.1° | 120.0° |
| C8 | C7 | N2 | C4 | 113.6° | 6.0° |
| C8 | C7 | C6 | N3 | 153.3° | 40.7° |
| C7 | C6 | O3 | N3 | 179.9° | 180.0° |
| C6 | C7 | C8 | H9 | 53.0° | 176.8° |
| C6 | C7 | C8 | H10 | 67.1° | 56.8° |
| C7 | C6 | N3 | C16 | 179.7° | 179.9° |
| C7 | C6 | N3 | H18 | 0.3° | 0.1° |
| C6 | C7 | N2 | C4 | 131.0° | 125.8° |
| O3 | C6 | C7 | H8 | 141.6° | 100.3° |
| O3 | C6 | N3 | C16 | 0.4° | 0.1° |
| O3 | C6 | N3 | H18 | 179.6° | 179.9° |
| H8 | C7 | C8 | H9 | 61.9° | 62.7° |
| H8 | C7 | C8 | H10 | 178.0° | 177.2° |
| H8 | C7 | N2 | C4 | 6.2° | 114.3° |
| H8 | C7 | C6 | N3 | 38.5° | 79.8° |
| H11 | C10 | C12 | H13 | 0.8° | 0.2° |
| H12 | C11 | C13 | H14 | 0.4° | 0.0° |
| H15 | C15 | H16 | H17 | 120.0° | 120.0° |
| H15 | C15 | N2 | C4 | 2.2° | 0.0° |
| H16 | C15 | N2 | C4 | 122.2° | 120.0° |
| H17 | C15 | N2 | C4 | 117.8° | 120.0° |
| C16 | N3 | H18 | C6 | 180.0° | 180.0° |
| N3 | C16 | C17 | H19 | 119.6° | 119.8° |
| N3 | C16 | C17 | H20 | 119.6° | 119.8° |
| N3 | C16 | H19 | H20 | 121.2° | 120.5° |
| N3 | C16 | C17 | O4 | 157.7° | 12.7° |
| N3 | C16 | C17 | N4 | 22.0° | 167.3° |
| H18 | N3 | C16 | C17 | 101.9° | 61.5° |
| H18 | N3 | C16 | H19 | 17.7° | 178.8° |
| H18 | N3 | C16 | H20 | 138.5° | 58.3° |
| C17 | C16 | H19 | H20 | 121.2° | 120.3° |
| C16 | C17 | O4 | N4 | 179.6° | 180.0° |
| C16 | C17 | N4 | H21 | 0.4° | 4.0° |
| C16 | C17 | N4 | C19 | 179.5° | 176.0° |
| C17 | C16 | N3 | C6 | 78.1° | 118.6° |
| H19 | C16 | C17 | O4 | 82.8° | 132.5° |
| H19 | C16 | N3 | C6 | 162.3° | 1.2° |
| H19 | C16 | C17 | N4 | 97.6° | 47.5° |
| H20 | C16 | C17 | O4 | 38.1° | 107.1° |
| H20 | C16 | N3 | C6 | 41.5° | 121.7° |
| H20 | C16 | C17 | N4 | 141.5° | 72.9° |
| O4 | C17 | N4 | H21 | 179.9° | 176.0° |
| O4 | C17 | N4 | C19 | 0.1° | 4.1° |
| O5 | C18 | C19 | N5 | 178.8° | 179.9° |
| O5 | C18 | C19 | N4 | 22.6° | 19.6° |
| O5 | C18 | C19 | C20 | 94.8° | 139.4° |
| O5 | C18 | C19 | H22 | 147.2° | 100.3° |
| O5 | C18 | N5 | C35 | 179.1° | 179.8° |
| O5 | C18 | N5 | C27 | 0.5° | 0.2° |
| H21 | N4 | C19 | C18 | 87.7° | 62.8° |
| H21 | N4 | C19 | C17 | 180.0° | 180.0° |
| H21 | N4 | C19 | C20 | 30.6° | 177.4° |
| H21 | N4 | C19 | H22 | 148.1° | 57.1° |
| C18 | C19 | N4 | C20 | 118.3° | 119.8° |
| C18 | C19 | N4 | H22 | 124.2° | 119.9° |
| C18 | C19 | C20 | H22 | 118.1° | 120.3° |
| C18 | C19 | C20 | C24 | 121.3° | 144.8° |
| C18 | C19 | C20 | C25 | 57.1° | 35.5° |
| C19 | C18 | N5 | C35 | 0.4° | 0.4° |
| C19 | C18 | N5 | C27 | 178.2° | 179.7° |
| C18 | C19 | N4 | C17 | 92.3° | 117.3° |
| N4 | C19 | C20 | H22 | 118.3° | 120.2° |
| N4 | C19 | C20 | C24 | 115.1° | 95.7° |
| N4 | C19 | C20 | C25 | 66.5° | 84.0° |
| N4 | C19 | C18 | N5 | 158.6° | 160.5° |
| C19 | C20 | C24 | C25 | 178.4° | 179.7° |
| C19 | C20 | C24 | C22 | 179.1° | 180.0° |
| C19 | C20 | C24 | H26 | 0.9° | 0.1° |
| C19 | C20 | C25 | C23 | 179.1° | 180.0° |
| C19 | C20 | C25 | H27 | 0.9° | 0.0° |
| C20 | C19 | N4 | C17 | 149.4° | 2.6° |
| C20 | C19 | C18 | N5 | 84.0° | 40.7° |
| H22 | C19 | C20 | C24 | 3.1° | 24.5° |
| H22 | C19 | C20 | C25 | 175.2° | 155.8° |
| H22 | C19 | N4 | C17 | 31.8° | 122.9° |
| H22 | C19 | C18 | N5 | 34.0° | 79.6° |
| C20 | C24 | C22 | C21 | 0.4° | 0.1° |
| C20 | C24 | C22 | H24 | 179.6° | 179.7° |
| C20 | C24 | C22 | H26 | 180.0° | 179.9° |
| C24 | C20 | C25 | C23 | 0.7° | 0.3° |
| C24 | C20 | C25 | H27 | 179.2° | 179.7° |
| C22 | C21 | H23 | C23 | 180.0° | 179.9° |
| C21 | C22 | H24 | C24 | 180.0° | 179.8° |
| C22 | C21 | C23 | H25 | 180.0° | 180.0° |
| C21 | C22 | C24 | H26 | 179.6° | 180.0° |
| C22 | C21 | C23 | C25 | 0.0° | 0.2° |
| H23 | C21 | C22 | H24 | 0.0° | 0.0° |
| H23 | C21 | C23 | H25 | 0.0° | 0.1° |
| H23 | C21 | C22 | C24 | 180.0° | 179.8° |
| H23 | C21 | C23 | C25 | 179.9° | 179.8° |
| H24 | C22 | C21 | C23 | 180.0° | 180.0° |
| H24 | C22 | C24 | H26 | 0.3° | 0.2° |
| C21 | C23 | H25 | C25 | 180.0° | 179.8° |
| C23 | C21 | C22 | C24 | 0.0° | 0.2° |
| C21 | C23 | C25 | C20 | 0.4° | 0.1° |
| C21 | C23 | C25 | H27 | 179.6° | 180.0° |
| H25 | C23 | C25 | C20 | 179.6° | 179.8° |
| H25 | C23 | C25 | H27 | 0.4° | 0.2° |
| C22 | C24 | C20 | C25 | 0.7° | 0.3° |
| H26 | C24 | C20 | C25 | 179.3° | 179.8° |
| C20 | C25 | C23 | H27 | 180.0° | 180.0° |
| C35 | N5 | C27 | C18 | 178.6° | 180.0° |
| C35 | N5 | C27 | C28 | 105.2° | 69.0° |
| C35 | N5 | C27 | C26 | 134.0° | 50.7° |
| C35 | N5 | C27 | H28 | 10.9° | 170.6° |
| N5 | C35 | H35 | H36 | 120.0° | 120.0° |
| N5 | C35 | H35 | H37 | 120.0° | 119.9° |
| N5 | C35 | H36 | H37 | 120.0° | 119.9° |
| CL2 | C34 | C32 | C33 | 179.0° | 179.8° |
| CL2 | C34 | C32 | C30 | 179.8° | 180.0° |
| CL2 | C34 | C33 | C31 | 179.5° | 179.8° |
| CL2 | C34 | C32 | H33 | 0.2° | 0.2° |
| CL2 | C34 | C33 | H34 | 0.5° | 0.2° |
| N5 | C27 | C28 | C29 | 67.9° | 65.0° |
| N5 | C27 | C28 | C26 | 125.9° | 119.2° |
| N5 | C27 | C28 | H28 | 116.5° | 120.4° |
| N5 | C27 | C26 | H28 | 123.2° | 119.9° |
| N5 | C27 | C26 | O6 | 103.3° | 14.9° |
| N5 | C27 | C28 | H29 | 172.4° | 55.0° |
| N5 | C27 | C28 | H30 | 51.8° | 175.0° |
| C27 | N5 | C35 | H35 | 180.0° | 90.9° |
| C27 | N5 | C35 | H36 | 60.0° | 29.1° |
| C27 | N5 | C35 | H37 | 60.0° | 149.1° |
| N5 | C27 | C26 | N6 | 79.1° | 165.1° |
| C34 | C32 | C30 | H33 | 180.0° | 179.8° |
| C34 | C32 | C30 | C29 | 0.8° | 0.0° |
| C32 | C34 | C33 | C31 | 0.5° | 0.4° |
| C34 | C32 | C30 | H31 | 179.2° | 179.9° |
| C32 | C34 | C33 | H34 | 179.5° | 179.9° |
| C30 | C32 | C34 | C33 | 0.8° | 0.2° |
| C32 | C30 | C29 | H31 | 180.0° | 179.9° |
| C32 | C30 | C29 | C31 | 0.6° | 0.1° |
| C32 | C30 | C29 | C28 | 179.4° | 179.8° |
| C34 | C33 | C31 | H34 | 180.0° | 179.6° |
| C34 | C33 | C31 | C29 | 0.2° | 0.4° |
| C34 | C33 | C31 | H32 | 179.8° | 179.5° |
| C33 | C34 | C32 | H33 | 179.2° | 180.0° |
| C30 | C29 | C31 | C33 | 0.3° | 0.3° |
| C30 | C29 | C31 | C28 | 179.9° | 179.7° |
| C30 | C29 | C28 | C27 | 111.6° | 89.7° |
| C30 | C29 | C28 | H29 | 128.8° | 150.3° |
| C30 | C29 | C28 | H30 | 8.1° | 30.3° |
| C30 | C29 | C31 | H32 | 179.7° | 179.7° |
| C29 | C30 | C32 | H33 | 179.2° | 179.8° |
| C33 | C31 | C29 | H32 | 180.0° | 179.9° |
| C33 | C31 | C29 | C28 | 179.7° | 180.0° |
| C31 | C29 | C28 | C27 | 68.5° | 90.0° |
| C31 | C29 | C28 | H29 | 51.2° | 30.0° |
| C31 | C29 | C28 | H30 | 171.8° | 150.0° |
| C31 | C29 | C30 | H31 | 179.4° | 180.0° |
| C29 | C31 | C33 | H34 | 179.8° | 180.0° |
| C29 | C28 | C27 | H29 | 119.7° | 120.0° |
| C29 | C28 | C27 | H30 | 119.7° | 120.0° |
| C29 | C28 | C27 | C26 | 166.2° | 175.8° |
| C29 | C28 | C27 | H28 | 48.6° | 55.4° |
| C29 | C28 | H29 | H30 | 121.0° | 120.0° |
| C28 | C29 | C30 | H31 | 0.6° | 0.3° |
| C28 | C29 | C31 | H32 | 0.3° | 0.0° |
| C28 | C27 | C26 | H28 | 117.3° | 120.4° |
| C28 | C27 | C26 | O6 | 16.2° | 104.9° |
| C27 | C28 | H29 | H30 | 121.0° | 120.0° |
| C28 | C27 | N5 | C18 | 73.4° | 111.0° |
| C28 | C27 | C26 | N6 | 161.4° | 75.2° |
| C27 | C26 | O6 | N6 | 177.4° | 179.9° |
| C26 | C27 | C28 | H29 | 46.5° | 64.2° |
| C26 | C27 | C28 | H30 | 74.1° | 55.8° |
| C27 | C26 | N6 | C36 | 179.9° | 179.7° |
| C27 | C26 | N6 | H38 | 0.1° | 0.3° |
| C26 | C27 | N5 | C18 | 47.4° | 129.2° |
| O6 | C26 | C27 | H28 | 133.6° | 134.8° |
| O6 | C26 | N6 | C36 | 2.6° | 0.3° |
| O6 | C26 | N6 | H38 | 177.4° | 179.8° |
| H28 | C27 | C28 | H29 | 71.1° | 175.4° |
| H28 | C27 | C28 | H30 | 168.3° | 64.6° |
| H28 | C27 | N5 | C18 | 170.5° | 9.3° |
| H28 | C27 | C26 | N6 | 44.1° | 45.2° |
| H31 | C30 | C32 | H33 | 0.8° | 0.3° |
| H32 | C31 | C33 | H34 | 0.2° | 0.0° |
| H35 | C35 | H36 | H37 | 119.9° | 120.0° |
| H35 | C35 | N5 | C18 | 1.4° | 89.0° |
| H36 | C35 | N5 | C18 | 118.6° | 150.9° |
| H37 | C35 | N5 | C18 | 121.4° | 30.9° |
| C36 | N6 | H38 | C26 | 180.0° | 179.9° |
| N6 | C36 | C37 | C38 | 123.3° | 119.9° |
| N6 | C36 | C37 | H39 | 119.2° | 119.8° |
| N6 | C36 | C38 | H39 | 115.5° | 120.3° |
| N6 | C36 | C37 | O7 | 121.1° | 16.5° |
| N6 | C36 | C38 | O8 | 82.6° | 67.8° |
| N6 | C36 | C38 | H40 | 37.0° | 172.3° |
| N6 | C36 | C38 | H41 | 157.9° | 52.2° |
| N6 | C36 | C37 | N7 | 59.5° | 163.4° |
| H38 | N6 | C36 | C37 | 125.4° | 58.7° |
| H38 | N6 | C36 | C38 | 108.2° | 178.6° |
| H38 | N6 | C36 | H39 | 6.6° | 61.1° |
| C37 | C36 | C38 | H39 | 117.7° | 120.3° |
| C36 | C37 | O7 | N7 | 179.5° | 179.9° |
| C37 | C36 | C38 | O8 | 150.7° | 51.6° |
| C37 | C36 | C38 | H40 | 89.8° | 68.3° |
| C37 | C36 | C38 | H41 | 31.1° | 171.6° |
| C36 | C37 | N7 | C48 | 0.5° | 0.1° |
| C36 | C37 | N7 | C40 | 177.4° | 179.9° |
| C37 | C36 | N6 | C26 | 54.6° | 121.3° |
| C38 | C36 | C37 | O7 | 2.3° | 136.3° |
| C36 | C38 | O8 | H40 | 119.6° | 120.0° |
| C36 | C38 | O8 | H41 | 119.6° | 120.0° |
| C36 | C38 | H40 | H41 | 121.3° | 120.0° |
| C36 | C38 | O8 | H42 | 180.0° | 180.0° |
| C38 | C36 | N6 | C26 | 71.8° | 1.4° |
| C38 | C36 | C37 | N7 | 177.2° | 43.6° |
| H39 | C36 | C37 | O7 | 119.8° | 103.3° |
| H39 | C36 | C38 | O8 | 32.9° | 171.9° |
| H39 | C36 | C38 | H40 | 152.5° | 52.0° |
| H39 | C36 | C38 | H41 | 86.6° | 68.1° |
| H39 | C36 | N6 | C26 | 173.3° | 119.0° |
| H39 | C36 | C37 | N7 | 59.7° | 76.8° |
| O7 | C37 | N7 | C48 | 178.9° | 180.0° |
| O7 | C37 | N7 | C40 | 2.0° | 0.1° |
| O8 | C38 | H40 | H41 | 121.3° | 120.0° |
| H40 | C38 | O8 | H42 | 60.4° | 60.0° |
| H41 | C38 | O8 | H42 | 60.4° | 60.0° |
| C48 | N7 | C40 | C37 | 176.9° | 180.0° |
| C48 | N7 | C40 | C41 | 109.2° | 51.0° |
| C48 | N7 | C40 | C39 | 124.6° | 69.4° |
| C48 | N7 | C40 | H43 | 8.3° | 171.4° |
| N7 | C48 | H50 | H51 | 120.0° | 120.0° |
| N7 | C48 | H50 | H52 | 120.0° | 120.0° |
| N7 | C48 | H51 | H52 | 120.0° | 120.0° |
| CL3 | C47 | C45 | C46 | 179.7° | 179.6° |
| CL3 | C47 | C45 | C43 | 179.9° | 179.9° |
| CL3 | C47 | C46 | C44 | 179.9° | 179.8° |
| CL3 | C47 | C45 | H48 | 0.1° | 0.3° |
| CL3 | C47 | C46 | H49 | 0.1° | 0.4° |
| N7 | C40 | C41 | C42 | 60.6° | 65.0° |
| N7 | C40 | C41 | C39 | 128.1° | 118.8° |
| N7 | C40 | C41 | H43 | 117.9° | 120.3° |
| N7 | C40 | C39 | H43 | 116.5° | 119.3° |
| N7 | C40 | C39 | O9 | 154.7° | 7.7° |
| N7 | C40 | C41 | H44 | 179.2° | 55.0° |
| N7 | C40 | C41 | H45 | 57.9° | 175.0° |
| C40 | N7 | C48 | H50 | 180.0° | 95.8° |
| C40 | N7 | C48 | H51 | 60.0° | 24.2° |
| C40 | N7 | C48 | H52 | 60.0° | 144.2° |
| N7 | C40 | C39 | N8 | 24.6° | 173.3° |
| C47 | C45 | C43 | H48 | 180.0° | 179.8° |
| C47 | C45 | C43 | C42 | 0.8° | 0.0° |
| C45 | C47 | C46 | C44 | 0.4° | 0.5° |
| C47 | C45 | C43 | H46 | 179.2° | 180.0° |
| C45 | C47 | C46 | H49 | 179.6° | 180.0° |
| C43 | C45 | C47 | C46 | 0.4° | 0.3° |
| C45 | C43 | C42 | H46 | 180.0° | 180.0° |
| C45 | C43 | C42 | C44 | 1.2° | 0.0° |
| C45 | C43 | C42 | C41 | 177.9° | 179.7° |
| C47 | C46 | C44 | H49 | 180.0° | 179.4° |
| C47 | C46 | C44 | C42 | 0.7° | 0.5° |
| C47 | C46 | C44 | H47 | 179.3° | 179.4° |
| C46 | C47 | C45 | H48 | 179.6° | 179.9° |
| C43 | C42 | C44 | C46 | 1.2° | 0.2° |
| C43 | C42 | C44 | C41 | 176.7° | 179.7° |
| C43 | C42 | C41 | C40 | 98.8° | 89.7° |
| C43 | C42 | C41 | H44 | 142.6° | 150.3° |
| C43 | C42 | C41 | H45 | 19.7° | 30.3° |
| C43 | C42 | C44 | H47 | 178.8° | 179.7° |
| C42 | C43 | C45 | H48 | 179.2° | 179.8° |
| C46 | C44 | C42 | H47 | 180.0° | 179.9° |
| C46 | C44 | C42 | C41 | 177.8° | 180.0° |
| C44 | C42 | C41 | C40 | 77.9° | 90.0° |
| C44 | C42 | C41 | H44 | 40.6° | 30.0° |
| C44 | C42 | C41 | H45 | 163.6° | 150.0° |
| C44 | C42 | C43 | H46 | 178.8° | 180.0° |
| C42 | C44 | C46 | H49 | 179.2° | 180.0° |
| C42 | C41 | C40 | H44 | 118.5° | 120.1° |
| C42 | C41 | C40 | H45 | 118.5° | 120.0° |
| C42 | C41 | C40 | C39 | 171.3° | 176.2° |
| C42 | C41 | C40 | H43 | 57.3° | 55.3° |
| C42 | C41 | H44 | H45 | 124.2° | 120.0° |
| C41 | C42 | C43 | H46 | 2.1° | 0.3° |
| C41 | C42 | C44 | H47 | 2.1° | 0.1° |
| C41 | C40 | C39 | H43 | 113.6° | 120.9° |
| C41 | C40 | C39 | O9 | 24.8° | 112.1° |
| C40 | C41 | H44 | H45 | 124.2° | 120.0° |
| C41 | C40 | N7 | C37 | 67.8° | 128.9° |
| C41 | C40 | C39 | N8 | 154.5° | 66.9° |
| C40 | C39 | O9 | N8 | 179.3° | 179.0° |
| C39 | C40 | C41 | H44 | 52.8° | 63.7° |
| C39 | C40 | C41 | H45 | 70.2° | 56.2° |
| C40 | C39 | N8 | C49 | 178.1° | 178.6° |
| C40 | C39 | N8 | H53 | 1.9° | 1.4° |
| C39 | C40 | N7 | C37 | 58.4° | 110.7° |
| O9 | C39 | C40 | H43 | 88.8° | 126.9° |
| O9 | C39 | N8 | C49 | 1.2° | 0.4° |
| O9 | C39 | N8 | H53 | 178.8° | 179.6° |
| H43 | C40 | C41 | H44 | 61.3° | 175.3° |
| H43 | C40 | C41 | H45 | 175.8° | 64.7° |
| H43 | C40 | N7 | C37 | 174.8° | 8.6° |
| H43 | C40 | C39 | N8 | 91.8° | 54.1° |
| H46 | C43 | C45 | H48 | 0.8° | 0.2° |
| H47 | C44 | C46 | H49 | 0.8° | 0.0° |
| H50 | C48 | H51 | H52 | 120.0° | 120.0° |
| H50 | C48 | N7 | C37 | 3.1° | 84.2° |
| H51 | C48 | N7 | C37 | 117.0° | 155.8° |
| H52 | C48 | N7 | C37 | 123.1° | 35.8° |
| C49 | N8 | H53 | C39 | 180.0° | 180.0° |
| N8 | C49 | C50 | C51 | 123.9° | 119.4° |
| N8 | C49 | C50 | H54 | 119.5° | 120.3° |
| N8 | C49 | C51 | H54 | 122.7° | 119.9° |
| N8 | C49 | C50 | O10 | 160.9° | 55.1° |
| N8 | C49 | C51 | H55 | 45.6° | 105.6° |
| N8 | C49 | C51 | H56 | 165.8° | 14.3° |
| N8 | C49 | C51 | S1 | 74.3° | 134.3° |
| N8 | C49 | C50 | N9 | 19.6° | 125.0° |
| H53 | N8 | C49 | C50 | 112.0° | 153.0° |
| H53 | N8 | C49 | C51 | 129.2° | 33.2° |
| H53 | N8 | C49 | H54 | 7.1° | 86.6° |
| C50 | C49 | C51 | H54 | 116.8° | 120.3° |
| C49 | C50 | O10 | N9 | 179.5° | 180.0° |
| C50 | C49 | C51 | H55 | 74.9° | 14.2° |
| C50 | C49 | C51 | H56 | 45.2° | 134.1° |
| C49 | C50 | N9 | C52 | 179.0° | 175.3° |
| C49 | C50 | N9 | H57 | 1.0° | 4.6° |
| C50 | C49 | C51 | S1 | 165.1° | 105.9° |
| C50 | C49 | N8 | C39 | 68.1° | 27.0° |
| C51 | C49 | C50 | O10 | 75.2° | 64.3° |
| C49 | C51 | H55 | H56 | 120.3° | 119.9° |
| C49 | C51 | H55 | S1 | 119.5° | 120.0° |
| C49 | C51 | H56 | S1 | 119.5° | 120.0° |
| C51 | C49 | N8 | C39 | 50.8° | 146.8° |
| C51 | C49 | C50 | N9 | 104.3° | 115.6° |
| H54 | C49 | C50 | O10 | 41.5° | 175.4° |
| H54 | C49 | C51 | H55 | 168.3° | 134.5° |
| H54 | C49 | C51 | H56 | 71.6° | 105.6° |
| H54 | C49 | C51 | S1 | 48.3° | 14.4° |
| H54 | C49 | N8 | C39 | 172.9° | 93.3° |
| H54 | C49 | C50 | N9 | 139.0° | 4.7° |
| O10 | C50 | N9 | C52 | 0.4° | 4.7° |
| O10 | C50 | N9 | H57 | 179.6° | 175.3° |
| H55 | C51 | H56 | S1 | 120.3° | 120.1° |
| C52 | N9 | H57 | C50 | 180.0° | 179.9° |
| N9 | C52 | C53 | H58 | 119.8° | 120.0° |
| N9 | C52 | C53 | H59 | 119.8° | 120.1° |
| N9 | C52 | H58 | H59 | 120.6° | 120.0° |
| N9 | C52 | C53 | O11 | 60.0° | 0.1° |
| N9 | C52 | C53 | N10 | 119.0° | 180.0° |
| H57 | N9 | C52 | C53 | 108.7° | 0.1° |
| H57 | N9 | C52 | H58 | 131.5° | 120.0° |
| H57 | N9 | C52 | H59 | 11.1° | 120.0° |
| C53 | C52 | H58 | H59 | 120.6° | 120.0° |
| C52 | C53 | O11 | N10 | 178.9° | 179.9° |
| C52 | C53 | N10 | H60 | 178.9° | 0.0° |
| C52 | C53 | N10 | H61 | 1.1° | 180.0° |
| C53 | C52 | N9 | C50 | 71.3° | 180.0° |
| H58 | C52 | C53 | O11 | 59.8° | 120.0° |
| H58 | C52 | N9 | C50 | 48.5° | 60.1° |
| H58 | C52 | C53 | N10 | 121.2° | 60.0° |
| H59 | C52 | C53 | O11 | 179.8° | 120.0° |
| H59 | C52 | N9 | C50 | 168.9° | 59.9° |
| H59 | C52 | C53 | N10 | 0.8° | 60.0° |
| O11 | C53 | N10 | H60 | 0.0° | 180.0° |
| O11 | C53 | N10 | H61 | 180.0° | 0.0° |
| H60 | N10 | H61 | C53 | 180.0° | 180.0° |
