PRD_002554
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | S1 | sing | 1.81Å | 1.84Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | C5 | sing | 1.53Å | 1.56Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| 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 | 1.46Å | |
| CL1 | C14 | sing | 1.74Å | 1.74Å | |
| N2 | C7 | sing | 1.48Å | 1.46Å | |
| C12 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| 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 | 1.47Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | O4 | doub | 1.21Å | 1.21Å | |
| 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 | 1.46Å | |
| 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 | 1.47Å | 1.48Å | |
| CL2 | C34 | sing | 1.74Å | 1.76Å | |
| N5 | C27 | sing | 1.48Å | 1.47Å | |
| C32 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
| C32 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.51Å | 1.53Å | |
| 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 | 1.48Å | |
| N6 | H38 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.51Å | 1.53Å | |
| C36 | C38 | sing | 1.53Å | 1.57Å | |
| C36 | H39 | sing | 1.09Å | 1.10Å | |
| C37 | O7 | doub | 1.21Å | 1.22Å | |
| C38 | O8 | sing | 1.43Å | 1.45Å | |
| C38 | H40 | sing | 1.09Å | 1.10Å | |
| C38 | H41 | sing | 1.09Å | 1.10Å | |
| O8 | H42 | sing | 0.97Å | 0.95Å | |
| C48 | N7 | sing | 1.46Å | 1.47Å | |
| CL3 | C47 | sing | 1.74Å | 1.74Å | |
| N7 | C40 | sing | 1.48Å | 1.48Å | |
| C45 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C45 | C43 | sing | 1.38Å | 1.38Å | Aromatic |
| C47 | C46 | sing | 1.38Å | 1.39Å | Aromatic |
| C43 | C42 | doub | 1.38Å | 1.41Å | Aromatic |
| C46 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | C44 | sing | 1.38Å | 1.41Å | Aromatic |
| C42 | C41 | sing | 1.51Å | 1.53Å | |
| C40 | C41 | sing | 1.53Å | 1.55Å | |
| C40 | C39 | sing | 1.51Å | 1.50Å | |
| O9 | C39 | doub | 1.21Å | 1.21Å | |
| 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 | |
| C49 | N8 | sing | 1.48Å | 1.46Å | |
| N8 | H53 | sing | 0.97Å | 1.00Å | |
| C49 | C50 | sing | 1.51Å | 1.50Å | |
| C49 | C51 | sing | 1.53Å | 1.54Å | |
| C49 | H55 | sing | 1.09Å | 1.10Å | |
| N9 | C50 | sing | 1.35Å | 1.36Å | |
| C50 | O10 | doub | 1.21Å | 1.22Å | |
| C51 | H56 | sing | 1.09Å | 1.10Å | |
| C51 | H57 | sing | 1.09Å | 1.10Å | |
| H54 | N9 | sing | 0.97Å | 1.00Å | |
| N9 | C52 | sing | 1.47Å | 1.46Å | |
| C52 | H58 | sing | 1.09Å | 1.10Å | |
| C52 | H59 | sing | 1.09Å | 1.10Å | |
| C52 | H60 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| S1 | C51 | sing | 1.81Å | 1.81Å | |
| C4 | N2 | sing | 1.36Å | 1.36Å | |
| C6 | N3 | sing | 1.36Å | 1.35Å | |
| C17 | N4 | sing | 1.36Å | 1.35Å | |
| C18 | N5 | sing | 1.36Å | 1.38Å | |
| C26 | N6 | sing | 1.36Å | 1.34Å | |
| C37 | N7 | sing | 1.36Å | 1.38Å | |
| C39 | N8 | sing | 1.36Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.0° | 120.0° |
| O1 | C1 | N1 | 125.0° | 120.0° |
| C1 | C2 | S1 | 111.0° | 109.5° |
| C1 | C2 | H1 | 109.1° | 109.5° |
| C1 | C2 | H2 | 109.1° | 109.5° |
| C2 | C1 | N1 | 116.0° | 119.9° |
| S1 | C2 | H1 | 109.1° | 109.4° |
| S1 | C2 | H2 | 109.1° | 109.5° |
| C2 | S1 | C51 | 95.5° | 103.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| C3 | N1 | H3 | 118.9° | 119.9° |
| N1 | C3 | C4 | 106.0° | 109.6° |
| N1 | C3 | C5 | 112.3° | 109.4° |
| N1 | C3 | H4 | 107.1° | 109.4° |
| C3 | N1 | C1 | 122.3° | 120.0° |
| H3 | N1 | C1 | 118.8° | 120.0° |
| C4 | C3 | C5 | 118.5° | 109.5° |
| C4 | C3 | H4 | 106.3° | 109.5° |
| C3 | C4 | O2 | 116.8° | 120.4° |
| C3 | C4 | N2 | 124.2° | 119.2° |
| C5 | C3 | H4 | 106.0° | 109.5° |
| C3 | C5 | H5 | 109.5° | 109.5° |
| C3 | C5 | H6 | 109.5° | 109.5° |
| C3 | C5 | H7 | 109.5° | 109.5° |
| O2 | C4 | N2 | 119.0° | 120.5° |
| H5 | C5 | H6 | 109.5° | 109.4° |
| H5 | C5 | H7 | 109.4° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| C15 | N2 | C7 | 121.2° | 121.6° |
| N2 | C15 | H15 | 109.5° | 109.5° |
| N2 | C15 | H16 | 109.5° | 109.5° |
| N2 | C15 | H17 | 109.4° | 109.4° |
| C15 | N2 | C4 | 120.1° | 121.6° |
| CL1 | C14 | C12 | 119.0° | 120.0° |
| CL1 | C14 | C13 | 119.2° | 120.0° |
| N2 | C7 | C8 | 108.7° | 109.6° |
| N2 | C7 | C6 | 116.4° | 108.8° |
| N2 | C7 | H8 | 108.6° | 109.6° |
| C7 | N2 | C4 | 118.7° | 116.7° |
| C14 | C12 | C10 | 120.1° | 120.0° |
| C12 | C14 | C13 | 121.7° | 120.0° |
| C14 | C12 | H13 | 120.0° | 120.0° |
| C12 | C10 | C9 | 118.3° | 120.0° |
| C12 | C10 | H11 | 120.9° | 120.0° |
| C10 | C12 | H13 | 119.9° | 120.0° |
| C14 | C13 | C11 | 117.8° | 119.9° |
| C14 | C13 | H14 | 121.1° | 120.0° |
| C10 | C9 | C11 | 120.8° | 120.0° |
| C10 | C9 | C8 | 120.7° | 120.0° |
| C9 | C10 | H11 | 120.9° | 120.0° |
| C13 | C11 | C9 | 121.3° | 120.0° |
| C13 | C11 | H12 | 119.3° | 120.0° |
| C11 | C13 | H14 | 121.1° | 120.0° |
| C11 | C9 | C8 | 118.6° | 120.0° |
| C9 | C11 | H12 | 119.4° | 120.0° |
| C9 | C8 | C7 | 105.1° | 109.5° |
| C9 | C8 | H9 | 110.5° | 109.5° |
| C9 | C8 | H10 | 110.6° | 109.5° |
| C8 | C7 | C6 | 107.0° | 109.6° |
| C8 | C7 | H8 | 107.7° | 109.5° |
| C7 | C8 | H9 | 110.5° | 109.5° |
| C7 | C8 | H10 | 110.5° | 109.4° |
| C7 | C6 | O3 | 117.7° | 120.6° |
| C6 | C7 | H8 | 108.1° | 109.7° |
| C7 | C6 | N3 | 120.8° | 118.9° |
| O3 | C6 | N3 | 121.5° | 120.5° |
| 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° | 109.5° |
| C16 | N3 | H18 | 120.9° | 122.2° |
| N3 | C16 | C17 | 109.0° | 108.6° |
| N3 | C16 | H19 | 109.6° | 109.6° |
| N3 | C16 | H20 | 109.6° | 109.6° |
| C16 | N3 | C6 | 118.3° | 115.7° |
| H18 | N3 | C6 | 120.9° | 122.2° |
| C17 | C16 | H19 | 109.6° | 109.6° |
| C17 | C16 | H20 | 109.6° | 109.6° |
| C16 | C17 | O4 | 118.7° | 120.5° |
| C16 | C17 | N4 | 119.9° | 119.1° |
| H19 | C16 | H20 | 109.4° | 109.8° |
| O4 | C17 | N4 | 121.4° | 120.5° |
| O5 | C18 | C19 | 114.8° | 120.6° |
| O5 | C18 | N5 | 124.4° | 120.7° |
| H21 | N4 | C19 | 119.9° | 121.7° |
| H21 | N4 | C17 | 119.9° | 121.7° |
| C18 | C19 | N4 | 117.8° | 109.0° |
| C18 | C19 | C20 | 103.1° | 109.6° |
| C18 | C19 | H22 | 110.6° | 109.6° |
| C19 | C18 | N5 | 120.8° | 118.7° |
| N4 | C19 | C20 | 102.7° | 109.5° |
| N4 | C19 | H22 | 111.5° | 109.5° |
| C19 | N4 | C17 | 120.2° | 116.6° |
| C20 | C19 | H22 | 110.3° | 109.6° |
| C19 | C20 | C24 | 121.9° | 120.0° |
| C19 | C20 | C25 | 119.3° | 120.0° |
| C20 | C24 | C22 | 120.1° | 120.0° |
| C20 | C24 | H26 | 119.9° | 120.0° |
| C24 | C20 | C25 | 118.8° | 120.0° |
| C22 | C21 | H23 | 120.1° | 120.0° |
| C21 | C22 | H24 | 119.7° | 120.0° |
| C22 | C21 | C23 | 119.7° | 120.0° |
| C21 | C22 | C24 | 120.6° | 120.0° |
| H23 | C21 | C23 | 120.1° | 120.0° |
| H24 | C22 | C24 | 119.7° | 120.0° |
| C21 | C23 | H25 | 120.1° | 120.0° |
| C21 | C23 | C25 | 119.8° | 120.0° |
| H25 | C23 | C25 | 120.1° | 120.0° |
| C22 | C24 | H26 | 119.9° | 120.0° |
| C20 | C25 | C23 | 120.9° | 120.0° |
| C20 | C25 | H27 | 119.5° | 120.0° |
| C23 | C25 | H27 | 119.5° | 120.0° |
| C35 | N5 | C27 | 118.5° | 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 | 119.9° | 122.2° |
| CL2 | C34 | C32 | 118.8° | 120.0° |
| CL2 | C34 | C33 | 121.1° | 120.0° |
| N5 | C27 | C28 | 101.4° | 109.6° |
| N5 | C27 | C26 | 113.4° | 108.7° |
| N5 | C27 | H28 | 109.6° | 109.6° |
| C27 | N5 | C18 | 121.6° | 115.6° |
| C34 | C32 | C30 | 120.4° | 120.0° |
| C32 | C34 | C33 | 120.1° | 119.9° |
| C34 | C32 | H33 | 119.8° | 120.0° |
| C32 | C30 | C29 | 119.4° | 120.0° |
| C32 | C30 | H31 | 120.3° | 119.9° |
| C30 | C32 | H33 | 119.8° | 120.0° |
| C34 | C33 | C31 | 119.7° | 120.0° |
| C34 | C33 | H34 | 120.1° | 119.9° |
| C30 | C29 | C31 | 120.7° | 120.0° |
| C30 | C29 | C28 | 117.5° | 120.0° |
| C29 | C30 | H31 | 120.3° | 120.0° |
| C33 | C31 | C29 | 119.6° | 120.0° |
| C33 | C31 | H32 | 120.2° | 119.9° |
| C31 | C33 | H34 | 120.1° | 120.1° |
| C31 | C29 | C28 | 121.8° | 120.0° |
| C29 | C31 | H32 | 120.2° | 120.0° |
| C29 | C28 | C27 | 110.0° | 109.5° |
| C29 | C28 | H29 | 109.4° | 109.5° |
| C29 | C28 | H30 | 109.3° | 109.5° |
| C28 | C27 | C26 | 114.0° | 109.6° |
| C28 | C27 | H28 | 108.7° | 109.6° |
| C27 | C28 | H29 | 109.3° | 109.4° |
| C27 | C28 | H30 | 109.3° | 109.5° |
| C27 | C26 | O6 | 119.7° | 120.5° |
| C26 | C27 | H28 | 109.3° | 109.7° |
| C27 | C26 | N6 | 116.1° | 119.1° |
| O6 | C26 | N6 | 124.2° | 120.5° |
| H29 | C28 | H30 | 109.5° | 109.5° |
| H35 | C35 | H36 | 109.5° | 109.5° |
| H35 | C35 | H37 | 109.5° | 109.5° |
| H36 | C35 | H37 | 109.5° | 109.5° |
| C36 | N6 | H38 | 119.1° | 121.7° |
| N6 | C36 | C37 | 112.1° | 108.7° |
| N6 | C36 | C38 | 110.2° | 109.6° |
| N6 | C36 | H39 | 107.1° | 109.6° |
| C36 | N6 | C26 | 121.8° | 116.7° |
| H38 | N6 | C26 | 119.1° | 121.6° |
| C37 | C36 | C38 | 114.1° | 109.6° |
| C37 | C36 | H39 | 106.5° | 109.6° |
| C36 | C37 | O7 | 114.2° | 120.6° |
| C36 | C37 | N7 | 125.6° | 119.0° |
| C38 | C36 | H39 | 106.2° | 109.7° |
| C36 | C38 | O8 | 108.7° | 109.5° |
| C36 | C38 | H40 | 109.7° | 109.5° |
| C36 | C38 | H41 | 109.7° | 109.5° |
| O7 | C37 | N7 | 120.2° | 120.5° |
| O8 | C38 | H40 | 109.7° | 109.4° |
| O8 | C38 | H41 | 109.7° | 109.4° |
| C38 | O8 | H42 | 109.5° | 114.0° |
| H40 | C38 | H41 | 109.4° | 109.5° |
| C48 | N7 | C40 | 117.7° | 122.2° |
| N7 | C48 | H50 | 109.5° | 109.5° |
| N7 | C48 | H51 | 109.5° | 109.5° |
| N7 | C48 | H52 | 109.5° | 109.5° |
| C48 | N7 | C37 | 122.4° | 122.2° |
| CL3 | C47 | C45 | 119.4° | 120.0° |
| CL3 | C47 | C46 | 118.3° | 120.0° |
| N7 | C40 | C41 | 116.2° | 109.6° |
| N7 | C40 | C39 | 113.0° | 107.9° |
| N7 | C40 | H43 | 106.8° | 109.5° |
| C40 | N7 | C37 | 119.9° | 115.6° |
| C47 | C45 | C43 | 119.1° | 120.0° |
| C45 | C47 | C46 | 122.4° | 120.0° |
| C47 | C45 | H48 | 120.5° | 120.0° |
| C45 | C43 | C42 | 119.4° | 120.0° |
| C45 | C43 | H46 | 120.3° | 120.0° |
| C43 | C45 | H48 | 120.5° | 120.0° |
| C47 | C46 | C44 | 118.6° | 120.0° |
| C47 | C46 | H49 | 120.7° | 120.0° |
| C43 | C42 | C44 | 120.9° | 120.0° |
| C43 | C42 | C41 | 119.3° | 120.0° |
| C42 | C43 | H46 | 120.3° | 119.9° |
| C46 | C44 | C42 | 119.6° | 120.1° |
| C46 | C44 | H47 | 120.2° | 120.0° |
| C44 | C46 | H49 | 120.7° | 120.1° |
| C44 | C42 | C41 | 119.7° | 120.0° |
| C42 | C44 | H47 | 120.2° | 120.0° |
| C42 | C41 | C40 | 100.5° | 109.5° |
| C42 | C41 | H44 | 111.7° | 109.5° |
| C42 | C41 | H45 | 111.7° | 109.5° |
| C41 | C40 | C39 | 107.7° | 110.6° |
| C41 | C40 | H43 | 106.0° | 109.6° |
| C40 | C41 | H44 | 111.7° | 109.4° |
| C40 | C41 | H45 | 111.6° | 109.4° |
| C40 | C39 | O9 | 114.6° | 121.5° |
| C39 | C40 | H43 | 106.5° | 109.5° |
| C40 | C39 | N8 | 120.0° | 118.0° |
| O9 | C39 | N8 | 125.5° | 120.4° |
| H44 | C41 | H45 | 109.5° | 109.5° |
| H50 | C48 | H51 | 109.4° | 109.5° |
| H50 | C48 | H52 | 109.5° | 109.4° |
| H51 | C48 | H52 | 109.5° | 109.5° |
| C49 | N8 | H53 | 117.9° | 121.7° |
| N8 | C49 | C50 | 109.7° | 109.5° |
| N8 | C49 | C51 | 109.3° | 108.8° |
| N8 | C49 | H55 | 109.5° | 109.6° |
| C49 | N8 | C39 | 124.2° | 116.6° |
| H53 | N8 | C39 | 117.9° | 121.7° |
| C50 | C49 | C51 | 110.8° | 109.6° |
| C50 | C49 | H55 | 109.0° | 109.7° |
| C49 | C50 | N9 | 120.2° | 120.0° |
| C49 | C50 | O10 | 115.8° | 120.0° |
| C51 | C49 | H55 | 108.4° | 109.6° |
| C49 | C51 | H56 | 108.9° | 109.5° |
| C49 | C51 | H57 | 108.9° | 109.5° |
| C49 | C51 | S1 | 111.7° | 109.4° |
| N9 | C50 | O10 | 123.9° | 120.0° |
| C50 | N9 | H54 | 119.8° | 120.0° |
| C50 | N9 | C52 | 120.4° | 120.0° |
| H56 | C51 | H57 | 109.4° | 109.5° |
| H56 | C51 | S1 | 108.9° | 109.4° |
| H57 | C51 | S1 | 108.9° | 109.5° |
| H54 | N9 | C52 | 119.8° | 120.0° |
| N9 | C52 | H58 | 109.5° | 109.5° |
| N9 | C52 | H59 | 109.5° | 109.4° |
| N9 | C52 | H60 | 109.4° | 109.4° |
| H58 | C52 | H59 | 109.5° | 109.5° |
| H58 | C52 | H60 | 109.5° | 109.5° |
| H59 | C52 | H60 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.8° | 179.8° |
| O1 | C1 | C2 | S1 | 128.2° | 43.1° |
| O1 | C1 | C2 | H1 | 111.6° | 163.1° |
| O1 | C1 | C2 | H2 | 8.0° | 76.9° |
| O1 | C1 | N1 | C3 | 1.6° | 0.2° |
| O1 | C1 | N1 | H3 | 178.4° | 179.8° |
| C1 | C2 | S1 | H1 | 120.2° | 120.0° |
| C1 | C2 | S1 | H2 | 120.2° | 120.0° |
| C1 | C2 | H1 | H2 | 119.3° | 120.0° |
| C2 | C1 | N1 | C3 | 178.6° | 179.9° |
| C2 | C1 | N1 | H3 | 1.4° | 0.1° |
| C1 | C2 | S1 | C51 | 165.7° | 101.3° |
| S1 | C2 | H1 | H2 | 119.3° | 120.0° |
| C2 | S1 | C51 | C49 | 168.1° | 89.5° |
| C2 | S1 | C51 | H56 | 47.8° | 30.4° |
| C2 | S1 | C51 | H57 | 71.5° | 150.5° |
| S1 | C2 | C1 | N1 | 52.0° | 136.6° |
| H1 | C2 | C1 | N1 | 68.2° | 16.7° |
| H1 | C2 | S1 | C51 | 74.0° | 18.7° |
| H2 | C2 | C1 | N1 | 172.2° | 103.4° |
| H2 | C2 | S1 | C51 | 45.5° | 138.7° |
| C3 | N1 | H3 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 127.2° | 120.0° |
| N1 | C3 | C4 | H4 | 113.7° | 120.0° |
| N1 | C3 | C5 | H4 | 116.6° | 119.9° |
| N1 | C3 | C4 | O2 | 85.1° | 2.2° |
| N1 | C3 | C5 | H5 | 180.0° | 30.2° |
| N1 | C3 | C5 | H6 | 60.0° | 150.1° |
| N1 | C3 | C5 | H7 | 60.0° | 89.9° |
| N1 | C3 | C4 | N2 | 93.8° | 177.8° |
| H3 | N1 | C3 | C4 | 65.4° | 10.8° |
| H3 | N1 | C3 | C5 | 65.5° | 109.2° |
| H3 | N1 | C3 | H4 | 178.5° | 130.9° |
| C4 | C3 | C5 | H4 | 119.2° | 120.0° |
| C3 | C4 | O2 | N2 | 178.9° | 180.0° |
| C4 | C3 | C5 | H5 | 55.8° | 89.9° |
| C4 | C3 | C5 | H6 | 175.8° | 30.1° |
| C4 | C3 | C5 | H7 | 64.2° | 150.0° |
| C3 | C4 | N2 | C15 | 179.9° | 0.0° |
| C3 | C4 | N2 | C7 | 1.8° | 180.0° |
| C4 | C3 | N1 | C1 | 114.6° | 169.2° |
| C5 | C3 | C4 | O2 | 42.1° | 122.2° |
| C3 | C5 | H5 | H6 | 120.0° | 120.0° |
| C3 | C5 | H5 | H7 | 120.0° | 120.1° |
| C3 | C5 | H6 | H7 | 120.0° | 120.0° |
| C5 | C3 | N1 | C1 | 114.6° | 70.8° |
| C5 | C3 | C4 | N2 | 139.0° | 57.9° |
| H4 | C3 | C4 | O2 | 161.2° | 117.9° |
| H4 | C3 | C5 | H5 | 63.4° | 150.1° |
| H4 | C3 | C5 | H6 | 56.6° | 89.9° |
| H4 | C3 | C5 | H7 | 176.6° | 30.0° |
| H4 | C3 | N1 | C1 | 1.4° | 49.1° |
| H4 | C3 | C4 | N2 | 19.9° | 62.1° |
| O2 | C4 | N2 | C15 | 1.2° | 180.0° |
| O2 | C4 | N2 | C7 | 179.4° | 0.1° |
| H5 | C5 | H6 | H7 | 119.9° | 120.0° |
| C15 | N2 | C7 | C4 | 178.1° | 180.0° |
| C15 | N2 | C7 | C8 | 65.7° | 179.6° |
| C15 | N2 | C7 | C6 | 55.1° | 59.9° |
| C15 | N2 | C7 | H8 | 177.3° | 60.2° |
| N2 | C15 | H15 | H16 | 120.0° | 120.0° |
| N2 | C15 | H15 | H17 | 120.0° | 120.0° |
| N2 | C15 | H16 | H17 | 120.0° | 119.9° |
| CL1 | C14 | C12 | C13 | 180.0° | 179.7° |
| CL1 | C14 | C12 | C10 | 180.0° | 180.0° |
| CL1 | C14 | C13 | C11 | 179.9° | 179.8° |
| CL1 | C14 | C12 | H13 | 0.0° | 0.2° |
| CL1 | C14 | C13 | H14 | 0.1° | 0.3° |
| N2 | C7 | C8 | C9 | 61.6° | 175.7° |
| N2 | C7 | C8 | C6 | 126.5° | 119.3° |
| N2 | C7 | C8 | H8 | 117.5° | 120.3° |
| N2 | C7 | C6 | H8 | 122.5° | 119.9° |
| N2 | C7 | C6 | O3 | 95.0° | 11.3° |
| N2 | C7 | C8 | H9 | 179.1° | 55.6° |
| N2 | C7 | C8 | H10 | 57.7° | 64.3° |
| C7 | N2 | C15 | H15 | 180.0° | 177.1° |
| C7 | N2 | C15 | H16 | 60.0° | 57.0° |
| C7 | N2 | C15 | H17 | 60.0° | 62.9° |
| N2 | C7 | C6 | N3 | 86.1° | 168.8° |
| C14 | C12 | C10 | H13 | 180.0° | 179.8° |
| C14 | C12 | C10 | C9 | 0.1° | 0.0° |
| C12 | C14 | C13 | C11 | 0.1° | 0.5° |
| C14 | C12 | C10 | H11 | 179.9° | 180.0° |
| C12 | C14 | C13 | H14 | 179.9° | 180.0° |
| C10 | C12 | C14 | C13 | 0.0° | 0.2° |
| C12 | C10 | C9 | H11 | 180.0° | 180.0° |
| C12 | C10 | C9 | C11 | 0.3° | 0.0° |
| C12 | C10 | C9 | C8 | 180.0° | 179.7° |
| C14 | C13 | C11 | H14 | 180.0° | 179.5° |
| C14 | C13 | C11 | C9 | 0.3° | 0.5° |
| C14 | C13 | C11 | H12 | 179.7° | 179.5° |
| C13 | C14 | C12 | H13 | 180.0° | 180.0° |
| C10 | C9 | C11 | C13 | 0.4° | 0.3° |
| C10 | C9 | C11 | C8 | 179.7° | 179.7° |
| C10 | C9 | C8 | C7 | 91.9° | 112.5° |
| C10 | C9 | C8 | H9 | 148.8° | 127.5° |
| C10 | C9 | C8 | H10 | 27.4° | 7.4° |
| C10 | C9 | C11 | H12 | 179.6° | 179.8° |
| C9 | C10 | C12 | H13 | 179.9° | 179.8° |
| C13 | C11 | C9 | H12 | 180.0° | 179.9° |
| C13 | C11 | C9 | C8 | 179.9° | 180.0° |
| C11 | C9 | C8 | C7 | 87.8° | 67.2° |
| C11 | C9 | C8 | H9 | 31.5° | 52.8° |
| C11 | C9 | C8 | H10 | 152.9° | 172.9° |
| C11 | C9 | C10 | H11 | 179.7° | 180.0° |
| C9 | C11 | C13 | H14 | 179.7° | 180.0° |
| C9 | C8 | C7 | H9 | 119.3° | 120.1° |
| C9 | C8 | C7 | H10 | 119.3° | 120.0° |
| C9 | C8 | C7 | C6 | 171.9° | 65.0° |
| C9 | C8 | C7 | H8 | 55.9° | 55.4° |
| C9 | C8 | H9 | H10 | 122.0° | 120.0° |
| C8 | C9 | C10 | H11 | 0.0° | 0.2° |
| C8 | C9 | C11 | H12 | 0.1° | 0.0° |
| C8 | C7 | C6 | H8 | 115.8° | 120.3° |
| C8 | C7 | C6 | O3 | 26.7° | 131.1° |
| C7 | C8 | H9 | H10 | 122.0° | 119.9° |
| C8 | C7 | N2 | C4 | 112.4° | 0.4° |
| C8 | C7 | C6 | N3 | 152.1° | 49.0° |
| C7 | C6 | O3 | N3 | 178.9° | 180.0° |
| C6 | C7 | C8 | H9 | 52.6° | 175.0° |
| C6 | C7 | C8 | H10 | 68.8° | 55.0° |
| C7 | C6 | N3 | C16 | 179.5° | 179.9° |
| C7 | C6 | N3 | H18 | 0.5° | 0.1° |
| C6 | C7 | N2 | C4 | 126.7° | 120.2° |
| O3 | C6 | C7 | H8 | 142.5° | 108.7° |
| O3 | C6 | N3 | C16 | 0.6° | 0.1° |
| O3 | C6 | N3 | H18 | 179.4° | 179.9° |
| H8 | C7 | C8 | H9 | 63.4° | 64.6° |
| H8 | C7 | C8 | H10 | 175.2° | 175.4° |
| H8 | C7 | N2 | C4 | 4.5° | 119.8° |
| H8 | C7 | C6 | N3 | 36.4° | 71.3° |
| H11 | C10 | C12 | H13 | 0.1° | 0.2° |
| H12 | C11 | C13 | H14 | 0.3° | 0.1° |
| H15 | C15 | H16 | H17 | 120.0° | 120.1° |
| H15 | C15 | N2 | C4 | 1.9° | 2.9° |
| H16 | C15 | N2 | C4 | 121.9° | 122.9° |
| H17 | C15 | N2 | C4 | 118.1° | 117.1° |
| C16 | N3 | H18 | C6 | 180.0° | 180.0° |
| N3 | C16 | C17 | H19 | 119.9° | 119.7° |
| N3 | C16 | C17 | H20 | 119.9° | 119.7° |
| N3 | C16 | H19 | H20 | 120.2° | 120.4° |
| N3 | C16 | C17 | O4 | 160.3° | 12.7° |
| N3 | C16 | C17 | N4 | 20.6° | 167.3° |
| H18 | N3 | C16 | C17 | 100.0° | 69.2° |
| H18 | N3 | C16 | H19 | 20.0° | 171.0° |
| H18 | N3 | C16 | H20 | 140.1° | 50.5° |
| C17 | C16 | H19 | H20 | 120.2° | 120.5° |
| C16 | C17 | O4 | N4 | 179.1° | 180.0° |
| C16 | C17 | N4 | H21 | 0.9° | 4.4° |
| C16 | C17 | N4 | C19 | 179.1° | 175.6° |
| C17 | C16 | N3 | C6 | 80.0° | 110.8° |
| H19 | C16 | C17 | O4 | 79.8° | 132.4° |
| H19 | C16 | N3 | C6 | 160.0° | 9.0° |
| H19 | C16 | C17 | N4 | 99.3° | 47.5° |
| H20 | C16 | C17 | O4 | 40.3° | 107.0° |
| H20 | C16 | N3 | C6 | 39.9° | 129.5° |
| H20 | C16 | C17 | N4 | 140.5° | 73.0° |
| O4 | C17 | N4 | H21 | 178.2° | 175.5° |
| O4 | C17 | N4 | C19 | 1.8° | 4.4° |
| O5 | C18 | C19 | N5 | 179.1° | 180.0° |
| O5 | C18 | C19 | N4 | 21.4° | 22.8° |
| O5 | C18 | C19 | C20 | 90.8° | 142.7° |
| O5 | C18 | C19 | H22 | 151.3° | 97.0° |
| O5 | C18 | N5 | C35 | 178.9° | 179.5° |
| O5 | C18 | N5 | C27 | 2.1° | 0.5° |
| H21 | N4 | C19 | C18 | 81.9° | 60.4° |
| H21 | N4 | C19 | C17 | 180.0° | 180.0° |
| H21 | N4 | C19 | C20 | 30.5° | 179.7° |
| H21 | N4 | C19 | H22 | 148.6° | 59.4° |
| C18 | C19 | N4 | C20 | 112.4° | 119.9° |
| C18 | C19 | N4 | H22 | 129.5° | 119.9° |
| C18 | C19 | C20 | H22 | 118.1° | 120.3° |
| C18 | C19 | C20 | C24 | 122.8° | 141.1° |
| C18 | C19 | C20 | C25 | 56.9° | 39.2° |
| C19 | C18 | N5 | C35 | 0.1° | 0.5° |
| C19 | C18 | N5 | C27 | 176.9° | 179.5° |
| C18 | C19 | N4 | C17 | 98.1° | 119.5° |
| N4 | C19 | C20 | H22 | 119.0° | 120.2° |
| N4 | C19 | C20 | C24 | 114.3° | 99.4° |
| N4 | C19 | C20 | C25 | 66.0° | 80.4° |
| N4 | C19 | C18 | N5 | 159.5° | 157.2° |
| C19 | C20 | C24 | C25 | 179.7° | 179.8° |
| C19 | C20 | C24 | C22 | 179.7° | 180.0° |
| C19 | C20 | C24 | H26 | 0.3° | 0.0° |
| C19 | C20 | C25 | C23 | 179.7° | 180.0° |
| C19 | C20 | C25 | H27 | 0.3° | 0.1° |
| C20 | C19 | N4 | C17 | 149.5° | 0.3° |
| C20 | C19 | C18 | N5 | 88.3° | 37.3° |
| H22 | C19 | C20 | C24 | 4.7° | 20.8° |
| H22 | C19 | C20 | C25 | 175.0° | 159.4° |
| H22 | C19 | N4 | C17 | 31.4° | 120.6° |
| H22 | C19 | C18 | N5 | 29.7° | 83.0° |
| C20 | C24 | C22 | C21 | 0.1° | 0.1° |
| C20 | C24 | C22 | H24 | 180.0° | 179.8° |
| C20 | C24 | C22 | H26 | 180.0° | 179.9° |
| C24 | C20 | C25 | C23 | 0.1° | 0.2° |
| C24 | C20 | C25 | H27 | 179.9° | 179.6° |
| C22 | C21 | H23 | C23 | 180.0° | 180.0° |
| C21 | C22 | H24 | C24 | 180.0° | 179.9° |
| C22 | C21 | C23 | H25 | 179.8° | 180.0° |
| C21 | C22 | C24 | H26 | 179.9° | 180.0° |
| C22 | C21 | C23 | C25 | 0.2° | 0.3° |
| H23 | C21 | C22 | H24 | 0.1° | 0.1° |
| H23 | C21 | C23 | H25 | 0.2° | 0.0° |
| H23 | C21 | C22 | C24 | 179.9° | 179.7° |
| H23 | C21 | C23 | C25 | 179.8° | 179.7° |
| H24 | C22 | C21 | C23 | 179.8° | 179.9° |
| H24 | C22 | C24 | H26 | 0.1° | 0.1° |
| C21 | C23 | H25 | C25 | 180.0° | 179.7° |
| C23 | C21 | C22 | C24 | 0.2° | 0.2° |
| C21 | C23 | C25 | C20 | 0.2° | 0.1° |
| C21 | C23 | C25 | H27 | 179.8° | 179.9° |
| H25 | C23 | C25 | C20 | 179.9° | 179.8° |
| H25 | C23 | C25 | H27 | 0.1° | 0.4° |
| C22 | C24 | C20 | C25 | 0.0° | 0.3° |
| H26 | C24 | C20 | C25 | 180.0° | 179.8° |
| C20 | C25 | C23 | H27 | 180.0° | 179.9° |
| C35 | N5 | C27 | C18 | 176.9° | 180.0° |
| C35 | N5 | C27 | C28 | 107.4° | 74.8° |
| C35 | N5 | C27 | C26 | 129.9° | 44.9° |
| C35 | N5 | C27 | H28 | 7.4° | 164.8° |
| N5 | C35 | H35 | H36 | 120.0° | 120.0° |
| N5 | C35 | H35 | H37 | 120.0° | 120.0° |
| N5 | C35 | H36 | H37 | 120.0° | 119.9° |
| CL2 | C34 | C32 | C33 | 179.7° | 179.7° |
| CL2 | C34 | C32 | C30 | 180.0° | 179.9° |
| CL2 | C34 | C33 | C31 | 179.8° | 179.8° |
| CL2 | C34 | C32 | H33 | 0.0° | 0.3° |
| CL2 | C34 | C33 | H34 | 0.2° | 0.3° |
| N5 | C27 | C28 | C29 | 75.3° | 65.0° |
| N5 | C27 | C28 | C26 | 122.3° | 119.2° |
| N5 | C27 | C28 | H28 | 115.5° | 120.3° |
| N5 | C27 | C26 | H28 | 122.7° | 119.8° |
| N5 | C27 | C26 | O6 | 104.8° | 22.8° |
| N5 | C27 | C28 | H29 | 164.6° | 55.0° |
| N5 | C27 | C28 | H30 | 44.7° | 175.0° |
| C27 | N5 | C35 | H35 | 180.0° | 86.2° |
| C27 | N5 | C35 | H36 | 60.0° | 33.8° |
| C27 | N5 | C35 | H37 | 60.0° | 153.7° |
| N5 | C27 | C26 | N6 | 76.4° | 157.3° |
| C34 | C32 | C30 | H33 | 180.0° | 179.8° |
| C34 | C32 | C30 | C29 | 0.3° | 0.0° |
| C32 | C34 | C33 | C31 | 0.1° | 0.5° |
| C34 | C32 | C30 | H31 | 179.7° | 180.0° |
| C32 | C34 | C33 | H34 | 180.0° | 180.0° |
| C30 | C32 | C34 | C33 | 0.3° | 0.2° |
| C32 | C30 | C29 | H31 | 180.0° | 180.0° |
| C32 | C30 | C29 | C31 | 0.1° | 0.0° |
| C32 | C30 | C29 | C28 | 179.3° | 179.7° |
| C34 | C33 | C31 | H34 | 180.0° | 179.5° |
| C34 | C33 | C31 | C29 | 0.1° | 0.5° |
| C34 | C33 | C31 | H32 | 179.9° | 179.5° |
| C33 | C34 | C32 | H33 | 179.7° | 180.0° |
| C30 | C29 | C31 | C33 | 0.1° | 0.3° |
| C30 | C29 | C31 | C28 | 179.2° | 179.8° |
| C30 | C29 | C28 | C27 | 57.4° | 89.8° |
| C30 | C29 | C28 | H29 | 62.6° | 150.3° |
| C30 | C29 | C28 | H30 | 177.5° | 30.3° |
| C30 | C29 | C31 | H32 | 179.9° | 179.8° |
| C29 | C30 | C32 | H33 | 179.7° | 179.8° |
| C33 | C31 | C29 | H32 | 180.0° | 180.0° |
| C33 | C31 | C29 | C28 | 179.1° | 180.0° |
| C31 | C29 | C28 | C27 | 123.4° | 90.0° |
| C31 | C29 | C28 | H29 | 116.6° | 30.0° |
| C31 | C29 | C28 | H30 | 3.3° | 150.0° |
| C31 | C29 | C30 | H31 | 179.9° | 180.0° |
| C29 | C31 | C33 | H34 | 179.9° | 180.0° |
| C29 | C28 | C27 | H29 | 120.1° | 120.0° |
| C29 | C28 | C27 | H30 | 120.1° | 120.0° |
| C29 | C28 | C27 | C26 | 162.4° | 175.8° |
| C29 | C28 | C27 | H28 | 40.2° | 55.3° |
| C29 | C28 | H29 | H30 | 119.8° | 120.0° |
| C28 | C29 | C30 | H31 | 0.7° | 0.2° |
| C28 | C29 | C31 | H32 | 0.9° | 0.0° |
| C28 | C27 | C26 | H28 | 121.9° | 120.4° |
| C28 | C27 | C26 | O6 | 10.6° | 97.0° |
| C27 | C28 | H29 | H30 | 119.8° | 120.0° |
| C28 | C27 | N5 | C18 | 69.4° | 105.1° |
| C28 | C27 | C26 | N6 | 168.2° | 82.9° |
| C27 | C26 | O6 | N6 | 178.7° | 180.0° |
| C26 | C27 | C28 | H29 | 42.3° | 64.2° |
| C26 | C27 | C28 | H30 | 77.6° | 55.8° |
| C27 | C26 | N6 | C36 | 179.5° | 179.7° |
| C27 | C26 | N6 | H38 | 0.5° | 0.3° |
| C26 | C27 | N5 | C18 | 53.2° | 135.1° |
| O6 | C26 | C27 | H28 | 132.5° | 142.6° |
| O6 | C26 | N6 | C36 | 1.8° | 0.4° |
| O6 | C26 | N6 | H38 | 178.2° | 179.7° |
| H28 | C27 | C28 | H29 | 79.9° | 175.3° |
| H28 | C27 | C28 | H30 | 160.2° | 64.7° |
| H28 | C27 | N5 | C18 | 175.7° | 15.2° |
| H28 | C27 | C26 | N6 | 46.3° | 37.4° |
| H31 | C30 | C32 | H33 | 0.3° | 0.2° |
| H32 | C31 | C33 | H34 | 0.1° | 0.0° |
| H35 | C35 | H36 | H37 | 120.0° | 120.1° |
| H35 | C35 | N5 | C18 | 3.1° | 93.8° |
| H36 | C35 | N5 | C18 | 116.9° | 146.2° |
| H37 | C35 | N5 | C18 | 123.1° | 26.2° |
| C36 | N6 | H38 | C26 | 180.0° | 180.0° |
| N6 | C36 | C37 | C38 | 126.2° | 119.8° |
| N6 | C36 | C37 | H39 | 116.9° | 119.7° |
| N6 | C36 | C38 | H39 | 115.7° | 120.4° |
| N6 | C36 | C37 | O7 | 115.0° | 22.1° |
| N6 | C36 | C38 | O8 | 79.8° | 64.8° |
| N6 | C36 | C38 | H40 | 40.1° | 175.3° |
| N6 | C36 | C38 | H41 | 160.3° | 55.2° |
| N6 | C36 | C37 | N7 | 65.3° | 158.0° |
| H38 | N6 | C36 | C37 | 124.8° | 52.5° |
| H38 | N6 | C36 | C38 | 106.9° | 172.3° |
| H38 | N6 | C36 | H39 | 8.2° | 67.3° |
| C37 | C36 | C38 | H39 | 117.1° | 120.4° |
| C36 | C37 | O7 | N7 | 179.7° | 179.9° |
| C37 | C36 | C38 | O8 | 153.0° | 54.4° |
| C37 | C36 | C38 | H40 | 87.1° | 65.5° |
| C37 | C36 | C38 | H41 | 33.1° | 174.4° |
| C36 | C37 | N7 | C48 | 0.4° | 0.8° |
| C36 | C37 | N7 | C40 | 178.9° | 179.2° |
| C37 | C36 | N6 | C26 | 55.3° | 127.5° |
| C38 | C36 | C37 | O7 | 11.2° | 141.8° |
| C36 | C38 | O8 | H40 | 119.9° | 120.0° |
| C36 | C38 | O8 | H41 | 119.9° | 120.0° |
| C36 | C38 | H40 | H41 | 120.3° | 120.1° |
| C36 | C38 | O8 | H42 | 180.0° | 180.0° |
| C38 | C36 | N6 | C26 | 73.1° | 7.7° |
| C38 | C36 | C37 | N7 | 168.5° | 38.3° |
| H39 | C36 | C37 | O7 | 128.1° | 97.7° |
| H39 | C36 | C38 | O8 | 35.9° | 174.8° |
| H39 | C36 | C38 | H40 | 155.8° | 54.9° |
| H39 | C36 | C38 | H41 | 84.0° | 65.2° |
| H39 | C36 | N6 | C26 | 171.8° | 112.8° |
| H39 | C36 | C37 | N7 | 51.6° | 82.2° |
| O7 | C37 | N7 | C48 | 179.9° | 179.1° |
| O7 | C37 | N7 | C40 | 0.8° | 0.9° |
| O8 | C38 | H40 | H41 | 120.3° | 120.0° |
| H40 | C38 | O8 | H42 | 60.1° | 60.0° |
| H41 | C38 | O8 | H42 | 60.1° | 60.0° |
| C48 | N7 | C40 | C37 | 179.3° | 180.0° |
| C48 | N7 | C40 | C41 | 105.2° | 30.7° |
| C48 | N7 | C40 | C39 | 129.6° | 89.9° |
| C48 | N7 | C40 | H43 | 12.8° | 151.0° |
| 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 | 179.8° | 179.8° |
| CL3 | C47 | C45 | C43 | 179.7° | 180.0° |
| CL3 | C47 | C46 | C44 | 179.8° | 179.8° |
| CL3 | C47 | C45 | H48 | 0.3° | 0.2° |
| CL3 | C47 | C46 | H49 | 0.2° | 0.3° |
| N7 | C40 | C41 | C42 | 58.0° | 67.8° |
| N7 | C40 | C41 | C39 | 128.0° | 118.9° |
| N7 | C40 | C41 | H43 | 118.4° | 120.3° |
| N7 | C40 | C39 | H43 | 117.0° | 119.2° |
| N7 | C40 | C39 | O9 | 151.3° | 24.2° |
| N7 | C40 | C41 | H44 | 176.5° | 52.2° |
| N7 | C40 | C41 | H45 | 60.6° | 172.2° |
| C40 | N7 | C48 | H50 | 180.0° | 96.6° |
| C40 | N7 | C48 | H51 | 60.0° | 23.4° |
| C40 | N7 | C48 | H52 | 60.0° | 143.4° |
| N7 | C40 | C39 | N8 | 29.0° | 155.2° |
| C47 | C45 | C43 | H48 | 180.0° | 179.8° |
| C47 | C45 | C43 | C42 | 0.5° | 0.0° |
| C45 | C47 | C46 | C44 | 0.4° | 0.4° |
| C47 | C45 | C43 | H46 | 179.5° | 180.0° |
| C45 | C47 | C46 | H49 | 179.6° | 180.0° |
| C43 | C45 | C47 | C46 | 0.5° | 0.2° |
| C45 | C43 | C42 | H46 | 180.0° | 180.0° |
| C45 | C43 | C42 | C44 | 1.5° | 0.0° |
| C45 | C43 | C42 | C41 | 178.1° | 179.7° |
| C47 | C46 | C44 | H49 | 180.0° | 179.5° |
| C47 | C46 | C44 | C42 | 0.6° | 0.5° |
| C47 | C46 | C44 | H47 | 179.4° | 179.5° |
| C46 | C47 | C45 | H48 | 179.5° | 180.0° |
| C43 | C42 | C44 | C46 | 1.5° | 0.3° |
| C43 | C42 | C44 | C41 | 176.6° | 179.7° |
| C43 | C42 | C41 | C40 | 78.4° | 78.1° |
| C43 | C42 | C41 | H44 | 40.1° | 161.9° |
| C43 | C42 | C41 | H45 | 163.1° | 41.9° |
| C43 | C42 | C44 | H47 | 178.5° | 179.7° |
| C42 | C43 | C45 | H48 | 179.5° | 179.8° |
| C46 | C44 | C42 | H47 | 180.0° | 179.9° |
| C46 | C44 | C42 | C41 | 178.2° | 180.0° |
| C44 | C42 | C41 | C40 | 98.3° | 101.6° |
| C44 | C42 | C41 | H44 | 143.2° | 18.4° |
| C44 | C42 | C41 | H45 | 20.2° | 138.4° |
| C44 | C42 | C43 | H46 | 178.5° | 180.0° |
| C42 | C44 | C46 | H49 | 179.4° | 180.0° |
| C42 | C41 | C40 | H44 | 118.6° | 120.0° |
| C42 | C41 | C40 | H45 | 118.5° | 120.0° |
| C42 | C41 | C40 | C39 | 174.1° | 173.3° |
| C42 | C41 | C40 | H43 | 60.4° | 52.4° |
| C42 | C41 | H44 | H45 | 124.2° | 120.0° |
| C41 | C42 | C43 | H46 | 1.9° | 0.3° |
| C41 | C42 | C44 | H47 | 1.9° | 0.0° |
| C41 | C40 | C39 | H43 | 113.3° | 120.9° |
| C41 | C40 | C39 | O9 | 21.5° | 144.1° |
| C40 | C41 | H44 | H45 | 124.1° | 119.9° |
| C41 | C40 | N7 | C37 | 74.2° | 149.4° |
| C41 | C40 | C39 | N8 | 158.8° | 35.3° |
| C40 | C39 | O9 | N8 | 179.7° | 179.4° |
| C39 | C40 | C41 | H44 | 55.5° | 66.7° |
| C39 | C40 | C41 | H45 | 67.4° | 53.2° |
| C40 | C39 | N8 | C49 | 179.5° | 176.5° |
| C40 | C39 | N8 | H53 | 0.5° | 3.6° |
| C39 | C40 | N7 | C37 | 51.1° | 90.1° |
| O9 | C39 | C40 | H43 | 91.8° | 95.0° |
| O9 | C39 | N8 | C49 | 0.9° | 2.9° |
| O9 | C39 | N8 | H53 | 179.2° | 176.9° |
| H43 | C40 | C41 | H44 | 58.2° | 172.5° |
| H43 | C40 | C41 | H45 | 178.9° | 67.6° |
| H43 | C40 | N7 | C37 | 167.9° | 29.1° |
| H43 | C40 | C39 | N8 | 87.9° | 85.6° |
| H46 | C43 | C45 | H48 | 0.5° | 0.2° |
| H47 | C44 | C46 | H49 | 0.6° | 0.0° |
| H50 | C48 | H51 | H52 | 120.0° | 120.0° |
| H50 | C48 | N7 | C37 | 0.7° | 83.4° |
| H51 | C48 | N7 | C37 | 119.3° | 156.6° |
| H52 | C48 | N7 | C37 | 120.7° | 36.6° |
| C49 | N8 | H53 | C39 | 180.0° | 179.9° |
| N8 | C49 | C50 | C51 | 120.8° | 119.3° |
| N8 | C49 | C50 | H55 | 119.9° | 120.3° |
| N8 | C49 | C51 | H55 | 119.4° | 119.8° |
| N8 | C49 | C50 | N9 | 40.4° | 125.9° |
| N8 | C49 | C50 | O10 | 139.2° | 54.2° |
| N8 | C49 | C51 | H56 | 27.5° | 114.5° |
| N8 | C49 | C51 | H57 | 146.8° | 5.6° |
| N8 | C49 | C51 | S1 | 92.8° | 125.6° |
| H53 | N8 | C49 | C50 | 112.5° | 156.3° |
| H53 | N8 | C49 | C51 | 125.8° | 36.6° |
| H53 | N8 | C49 | H55 | 7.1° | 83.3° |
| C50 | C49 | C51 | H55 | 119.6° | 120.5° |
| C49 | C50 | N9 | O10 | 179.7° | 179.9° |
| C50 | C49 | C51 | H56 | 93.5° | 5.2° |
| C50 | C49 | C51 | H57 | 25.8° | 125.3° |
| C49 | C50 | N9 | H54 | 0.3° | 4.6° |
| C49 | C50 | N9 | C52 | 179.7° | 175.4° |
| C50 | C49 | C51 | S1 | 146.2° | 114.7° |
| C50 | C49 | N8 | C39 | 67.5° | 23.8° |
| C51 | C49 | C50 | N9 | 161.2° | 114.8° |
| C51 | C49 | C50 | O10 | 18.5° | 65.1° |
| C49 | C51 | H56 | H57 | 119.0° | 120.1° |
| C49 | C51 | H56 | S1 | 122.0° | 119.9° |
| C49 | C51 | H57 | S1 | 122.0° | 120.0° |
| C51 | C49 | N8 | C39 | 54.2° | 143.5° |
| H55 | C49 | C50 | N9 | 79.5° | 5.6° |
| H55 | C49 | C50 | O10 | 100.8° | 174.5° |
| H55 | C49 | C51 | H56 | 146.9° | 125.7° |
| H55 | C49 | C51 | H57 | 93.8° | 114.2° |
| H55 | C49 | C51 | S1 | 26.5° | 5.8° |
| H55 | C49 | N8 | C39 | 172.9° | 96.6° |
| C50 | N9 | H54 | C52 | 180.0° | 180.0° |
| C50 | N9 | C52 | H58 | 180.0° | 175.8° |
| C50 | N9 | C52 | H59 | 60.0° | 55.7° |
| C50 | N9 | C52 | H60 | 60.0° | 64.2° |
| O10 | C50 | N9 | H54 | 180.0° | 175.5° |
| O10 | C50 | N9 | C52 | 0.0° | 4.5° |
| H56 | C51 | H57 | S1 | 119.0° | 120.0° |
| H54 | N9 | C52 | H58 | 0.0° | 4.2° |
| H54 | N9 | C52 | H59 | 120.0° | 124.3° |
| H54 | N9 | C52 | H60 | 120.0° | 115.8° |
| N9 | C52 | H58 | H59 | 120.0° | 120.0° |
| N9 | C52 | H58 | H60 | 120.0° | 120.0° |
| N9 | C52 | H59 | H60 | 120.0° | 119.9° |
| H58 | C52 | H59 | H60 | 120.0° | 120.0° |
