PRD_000829
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.27Å | |
| C3 | S1 | sing | 1.81Å | 1.78Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | C4 | sing | 1.48Å | 1.47Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.24Å | |
| C6 | O3 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | C8 | sing | 1.48Å | 1.44Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | O4 | doub | 1.21Å | 1.21Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | O5 | doub | 1.21Å | 1.26Å | |
| C12 | O6 | sing | 1.34Å | 1.28Å | |
| O6 | H19 | sing | 0.97Å | 0.95Å | |
| N4 | C13 | sing | 1.48Å | 1.41Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C13 | C15 | sing | 1.53Å | 1.50Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | O7 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.53Å | 1.44Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.48Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | N5 | sing | 1.47Å | 1.44Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| N5 | C18 | sing | 1.37Å | 1.32Å | |
| N5 | H28 | sing | 0.97Å | 1.00Å | |
| C18 | N6 | sing | 1.33Å | 1.33Å | |
| C18 | N7 | doub | 1.33Å | 1.32Å | |
| N6 | H29 | sing | 0.97Å | 1.00Å | |
| N6 | H30 | sing | 0.97Å | 1.00Å | |
| N7 | H31 | sing | 0.97Å | 1.00Å | |
| N7 | H32 | sing | 0.97Å | 1.00Å | |
| N8 | C19 | sing | 1.48Å | 1.48Å | |
| N8 | H33 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | C21 | sing | 1.53Å | 1.51Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | O8 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.53Å | 1.56Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | S2 | sing | 1.81Å | 1.87Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| S2 | C23 | sing | 1.81Å | 1.83Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| N9 | C24 | sing | 1.48Å | 1.48Å | |
| N9 | H42 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C24 | C26 | sing | 1.53Å | 1.57Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | O9 | doub | 1.21Å | 1.20Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| N10 | C27 | sing | 1.47Å | 1.44Å | |
| N10 | H47 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | O10 | doub | 1.21Å | 1.22Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.50Å | |
| C30 | C32 | sing | 1.53Å | 1.51Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C31 | H53 | sing | 1.09Å | 1.10Å | |
| C31 | H54 | sing | 1.09Å | 1.10Å | |
| C32 | H55 | sing | 1.09Å | 1.10Å | |
| C32 | H56 | sing | 1.09Å | 1.10Å | |
| C32 | H57 | sing | 1.09Å | 1.10Å | |
| N11 | C33 | sing | 1.48Å | 1.48Å | |
| N11 | H58 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | sing | 1.51Å | 1.53Å | |
| C33 | C35 | sing | 1.53Å | 1.52Å | |
| C33 | H59 | sing | 1.09Å | 1.10Å | |
| C34 | O11 | doub | 1.21Å | 1.24Å | |
| C35 | C36 | sing | 1.51Å | 1.49Å | |
| C35 | H60 | sing | 1.09Å | 1.10Å | |
| C35 | H61 | sing | 1.09Å | 1.10Å | |
| C36 | N12 | sing | 1.34Å | 1.38Å | Aromatic |
| C36 | C37 | doub | 1.35Å | 1.35Å | Aromatic |
| N12 | C38 | doub | 1.31Å | 1.32Å | Aromatic |
| N12 | H62 | sing | 0.97Å | 1.00Å | |
| C37 | N13 | sing | 1.37Å | 1.37Å | Aromatic |
| C37 | H63 | sing | 1.08Å | 1.08Å | |
| C38 | N13 | sing | 1.35Å | 1.32Å | Aromatic |
| C38 | H64 | sing | 1.08Å | 1.08Å | |
| N13 | H65 | sing | 0.97Å | 1.00Å | |
| N14 | C39 | sing | 1.48Å | 1.45Å | |
| N14 | H66 | sing | 0.97Å | 1.00Å | |
| C39 | C40 | sing | 1.51Å | 1.51Å | |
| C39 | C41 | sing | 1.53Å | 1.53Å | |
| C39 | H67 | sing | 1.09Å | 1.10Å | |
| C40 | O12 | doub | 1.21Å | 1.21Å | |
| C41 | C42 | sing | 1.51Å | 1.53Å | |
| C41 | H68 | sing | 1.09Å | 1.10Å | |
| C41 | H69 | sing | 1.09Å | 1.10Å | |
| C42 | O13 | doub | 1.21Å | 1.23Å | |
| C42 | N15 | sing | 1.35Å | 1.34Å | |
| N15 | H70 | sing | 0.97Å | 1.00Å | |
| N15 | H71 | sing | 0.97Å | 1.00Å | |
| N16 | C43 | sing | 1.48Å | 1.43Å | |
| N16 | H72 | sing | 0.97Å | 1.00Å | |
| C43 | C44 | sing | 1.51Å | 1.50Å | |
| C43 | C45 | sing | 1.53Å | 1.52Å | |
| C43 | H73 | sing | 1.09Å | 1.10Å | |
| C44 | O14 | doub | 1.21Å | 1.23Å | |
| C45 | C46 | sing | 1.53Å | 1.53Å | |
| C45 | H74 | sing | 1.09Å | 1.10Å | |
| C45 | H75 | sing | 1.09Å | 1.10Å | |
| C46 | C47 | sing | 1.53Å | 1.57Å | |
| C46 | C48 | sing | 1.53Å | 1.56Å | |
| C46 | H76 | sing | 1.09Å | 1.10Å | |
| C47 | H77 | sing | 1.09Å | 1.10Å | |
| C47 | H78 | sing | 1.09Å | 1.10Å | |
| C47 | H79 | sing | 1.09Å | 1.10Å | |
| C48 | H80 | sing | 1.09Å | 1.10Å | |
| C48 | H81 | sing | 1.09Å | 1.10Å | |
| C48 | H82 | sing | 1.09Å | 1.10Å | |
| N17 | C49 | sing | 1.48Å | 1.48Å | |
| N17 | H83 | sing | 0.97Å | 1.00Å | |
| C49 | C50 | sing | 1.51Å | 1.55Å | |
| C49 | C51 | sing | 1.53Å | 1.54Å | |
| C49 | H84 | sing | 1.09Å | 1.10Å | |
| C50 | O15 | doub | 1.21Å | 1.23Å | |
| C50 | O16 | sing | 1.34Å | 43.25Å | |
| C51 | S3 | sing | 1.81Å | 1.84Å | |
| C51 | H85 | sing | 1.09Å | 1.10Å | |
| C51 | H86 | sing | 1.09Å | 1.10Å | |
| O16 | H87 | sing | 0.97Å | 0.00Å | |
| C2 | N2 | sing | 1.36Å | 1.32Å | |
| S1 | S3 | sing | 2.05Å | 2.04Å | |
| C5 | N3 | sing | 1.36Å | 1.34Å | |
| C9 | N4 | sing | 1.36Å | 1.30Å | |
| C14 | N8 | sing | 1.36Å | 1.32Å | |
| C20 | N9 | sing | 1.36Å | 1.34Å | |
| C25 | N10 | sing | 1.36Å | 1.33Å | |
| C28 | N11 | sing | 1.36Å | 1.33Å | |
| C34 | N14 | sing | 1.36Å | 1.33Å | |
| C40 | N16 | sing | 1.36Å | 1.32Å | |
| C44 | N17 | sing | 1.36Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 108.6° | 109.5° |
| N1 | C1 | C3 | 110.9° | 109.5° |
| N1 | C1 | H3 | 109.0° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 111.5° | 109.5° |
| C2 | C1 | H3 | 108.4° | 109.4° |
| C1 | C2 | O1 | 121.0° | 120.6° |
| C1 | C2 | N2 | 115.0° | 118.8° |
| C3 | C1 | H3 | 108.4° | 109.5° |
| C1 | C3 | S1 | 117.1° | 109.5° |
| C1 | C3 | H4 | 107.5° | 109.5° |
| C1 | C3 | H5 | 107.5° | 109.5° |
| O1 | C2 | N2 | 123.9° | 120.6° |
| S1 | C3 | H4 | 107.5° | 109.4° |
| S1 | C3 | H5 | 107.6° | 109.4° |
| C3 | S1 | S3 | 103.7° | 103.0° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| C4 | N2 | H6 | 119.9° | 122.0° |
| N2 | C4 | C5 | 111.8° | 108.8° |
| N2 | C4 | C6 | 111.7° | 109.6° |
| N2 | C4 | H7 | 108.6° | 109.6° |
| C4 | N2 | C2 | 120.2° | 115.9° |
| H6 | N2 | C2 | 119.9° | 122.0° |
| C5 | C4 | C6 | 108.9° | 109.5° |
| C5 | C4 | H7 | 107.8° | 109.6° |
| C4 | C5 | O2 | 122.2° | 120.4° |
| C4 | C5 | N3 | 114.3° | 119.2° |
| C6 | C4 | H7 | 107.9° | 109.7° |
| C4 | C6 | O3 | 108.6° | 109.5° |
| C4 | C6 | C7 | 110.9° | 109.5° |
| C4 | C6 | H8 | 108.7° | 109.4° |
| O2 | C5 | N3 | 123.5° | 120.4° |
| O3 | C6 | C7 | 109.8° | 109.5° |
| O3 | C6 | H8 | 110.1° | 109.5° |
| C6 | O3 | H9 | 109.5° | 114.0° |
| C7 | C6 | H8 | 108.8° | 109.5° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H11 | 109.5° | 109.5° |
| C6 | C7 | H12 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.4° |
| C8 | N3 | H13 | 118.4° | 121.6° |
| N3 | C8 | C9 | 110.7° | 108.9° |
| N3 | C8 | C10 | 107.8° | 109.6° |
| N3 | C8 | H14 | 110.6° | 109.5° |
| C8 | N3 | C5 | 123.3° | 116.8° |
| H13 | N3 | C5 | 118.3° | 121.6° |
| C9 | C8 | C10 | 108.9° | 109.6° |
| C9 | C8 | H14 | 109.7° | 109.6° |
| C8 | C9 | O4 | 122.8° | 120.5° |
| C8 | C9 | N4 | 114.4° | 118.9° |
| C10 | C8 | H14 | 109.1° | 109.7° |
| C8 | C10 | C11 | 114.9° | 109.4° |
| C8 | C10 | H15 | 108.1° | 109.4° |
| C8 | C10 | H16 | 108.1° | 109.5° |
| O4 | C9 | N4 | 122.6° | 120.6° |
| C11 | C10 | H15 | 108.1° | 109.5° |
| C11 | C10 | H16 | 108.1° | 109.5° |
| C10 | C11 | C12 | 111.8° | 109.4° |
| C10 | C11 | H17 | 108.9° | 109.5° |
| C10 | C11 | H18 | 108.9° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| C12 | C11 | H17 | 108.9° | 109.5° |
| C12 | C11 | H18 | 108.9° | 109.5° |
| C11 | C12 | O5 | 119.1° | 120.0° |
| C11 | C12 | O6 | 116.7° | 120.0° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| O5 | C12 | O6 | 124.2° | 120.0° |
| C12 | O6 | H19 | 109.5° | 117.0° |
| C13 | N4 | H20 | 119.0° | 122.1° |
| N4 | C13 | C14 | 112.2° | 108.7° |
| N4 | C13 | C15 | 106.0° | 109.6° |
| N4 | C13 | H21 | 110.0° | 109.6° |
| C13 | N4 | C9 | 122.0° | 115.9° |
| H20 | N4 | C9 | 119.0° | 122.0° |
| C14 | C13 | C15 | 111.7° | 109.6° |
| C14 | C13 | H21 | 108.1° | 109.6° |
| C13 | C14 | O7 | 121.0° | 120.4° |
| C13 | C14 | N8 | 115.9° | 119.1° |
| C15 | C13 | H21 | 108.7° | 109.8° |
| C13 | C15 | C16 | 113.4° | 109.5° |
| C13 | C15 | H22 | 108.5° | 109.5° |
| C13 | C15 | H23 | 108.5° | 109.5° |
| O7 | C14 | N8 | 123.1° | 120.5° |
| C16 | C15 | H22 | 108.5° | 109.5° |
| C16 | C15 | H23 | 108.5° | 109.5° |
| C15 | C16 | C17 | 108.6° | 109.5° |
| C15 | C16 | H24 | 109.7° | 109.5° |
| C15 | C16 | H25 | 109.7° | 109.5° |
| H22 | C15 | H23 | 109.4° | 109.5° |
| C17 | C16 | H24 | 109.7° | 109.5° |
| C17 | C16 | H25 | 109.7° | 109.4° |
| C16 | C17 | N5 | 108.1° | 109.5° |
| C16 | C17 | H26 | 109.8° | 109.5° |
| C16 | C17 | H27 | 109.8° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.4° |
| N5 | C17 | H26 | 109.8° | 109.4° |
| N5 | C17 | H27 | 109.8° | 109.5° |
| C17 | N5 | C18 | 124.6° | 120.0° |
| C17 | N5 | H28 | 117.7° | 120.0° |
| H26 | C17 | H27 | 109.5° | 109.5° |
| C18 | N5 | H28 | 117.7° | 120.0° |
| N5 | C18 | N6 | 120.9° | 120.0° |
| N5 | C18 | N7 | 118.4° | 120.0° |
| N6 | C18 | N7 | 120.7° | 120.0° |
| C18 | N6 | H29 | 120.0° | 120.0° |
| C18 | N6 | H30 | 120.0° | 120.0° |
| C18 | N7 | H31 | 120.0° | 120.0° |
| C18 | N7 | H32 | 120.0° | 120.0° |
| H29 | N6 | H30 | 120.0° | 120.0° |
| H31 | N7 | H32 | 120.0° | 120.0° |
| C19 | N8 | H33 | 119.1° | 121.5° |
| N8 | C19 | C20 | 109.9° | 108.9° |
| N8 | C19 | C21 | 108.5° | 109.6° |
| N8 | C19 | H34 | 109.3° | 109.5° |
| C19 | N8 | C14 | 121.9° | 116.8° |
| H33 | N8 | C14 | 119.1° | 121.7° |
| C20 | C19 | C21 | 111.5° | 109.5° |
| C20 | C19 | H34 | 108.6° | 109.6° |
| C19 | C20 | O8 | 120.4° | 120.5° |
| C19 | C20 | N9 | 117.3° | 118.9° |
| C21 | C19 | H34 | 109.0° | 109.7° |
| C19 | C21 | C22 | 115.4° | 109.5° |
| C19 | C21 | H35 | 108.0° | 109.5° |
| C19 | C21 | H36 | 108.0° | 109.5° |
| O8 | C20 | N9 | 122.3° | 120.6° |
| C22 | C21 | H35 | 108.0° | 109.4° |
| C22 | C21 | H36 | 108.0° | 109.4° |
| C21 | C22 | S2 | 111.9° | 109.5° |
| C21 | C22 | H37 | 108.9° | 109.4° |
| C21 | C22 | H38 | 108.9° | 109.5° |
| H35 | C21 | H36 | 109.5° | 109.5° |
| S2 | C22 | H37 | 108.8° | 109.5° |
| S2 | C22 | H38 | 108.9° | 109.5° |
| C22 | S2 | C23 | 102.7° | 103.0° |
| H37 | C22 | H38 | 109.5° | 109.5° |
| S2 | C23 | H39 | 109.5° | 109.5° |
| S2 | C23 | H40 | 109.5° | 109.5° |
| S2 | C23 | H41 | 109.5° | 109.5° |
| H39 | C23 | H40 | 109.5° | 109.5° |
| H39 | C23 | H41 | 109.5° | 109.5° |
| H40 | C23 | H41 | 109.4° | 109.4° |
| C24 | N9 | H42 | 118.6° | 122.1° |
| N9 | C24 | C25 | 115.3° | 108.7° |
| N9 | C24 | C26 | 111.1° | 109.6° |
| N9 | C24 | H43 | 107.1° | 109.6° |
| C24 | N9 | C20 | 122.8° | 115.9° |
| H42 | N9 | C20 | 118.6° | 122.1° |
| C25 | C24 | C26 | 109.7° | 109.6° |
| C25 | C24 | H43 | 106.9° | 109.6° |
| C24 | C25 | O9 | 120.0° | 120.5° |
| C24 | C25 | N10 | 118.3° | 119.1° |
| C26 | C24 | H43 | 106.2° | 109.7° |
| C24 | C26 | H44 | 109.5° | 109.4° |
| C24 | C26 | H45 | 109.5° | 109.5° |
| C24 | C26 | H46 | 109.5° | 109.5° |
| O9 | C25 | N10 | 121.6° | 120.4° |
| H44 | C26 | H45 | 109.5° | 109.5° |
| H44 | C26 | H46 | 109.5° | 109.4° |
| H45 | C26 | H46 | 109.4° | 109.5° |
| C27 | N10 | H47 | 119.8° | 121.7° |
| N10 | C27 | C28 | 111.8° | 108.9° |
| N10 | C27 | C29 | 112.2° | 109.6° |
| N10 | C27 | H48 | 108.9° | 109.6° |
| C27 | N10 | C25 | 120.5° | 116.8° |
| H47 | N10 | C25 | 119.7° | 121.6° |
| C28 | C27 | C29 | 108.3° | 109.6° |
| C28 | C27 | H48 | 107.8° | 109.6° |
| C27 | C28 | O10 | 119.4° | 120.5° |
| C27 | C28 | N11 | 118.6° | 118.9° |
| C29 | C27 | H48 | 107.7° | 109.7° |
| C27 | C29 | C30 | 118.0° | 109.5° |
| C27 | C29 | H49 | 107.3° | 109.5° |
| C27 | C29 | H50 | 107.3° | 109.5° |
| O10 | C28 | N11 | 122.0° | 120.6° |
| C30 | C29 | H49 | 107.3° | 109.5° |
| C30 | C29 | H50 | 107.3° | 109.5° |
| C29 | C30 | C31 | 104.8° | 109.4° |
| C29 | C30 | C32 | 111.1° | 109.5° |
| C29 | C30 | H51 | 109.3° | 109.4° |
| H49 | C29 | H50 | 109.5° | 109.4° |
| C31 | C30 | C32 | 112.2° | 109.5° |
| C31 | C30 | H51 | 109.7° | 109.5° |
| C30 | C31 | H52 | 109.5° | 109.5° |
| C30 | C31 | H53 | 109.5° | 109.4° |
| C30 | C31 | H54 | 109.5° | 109.5° |
| C32 | C30 | H51 | 109.6° | 109.5° |
| C30 | C32 | H55 | 109.5° | 109.5° |
| C30 | C32 | H56 | 109.5° | 109.5° |
| C30 | C32 | H57 | 109.5° | 109.5° |
| H52 | C31 | H53 | 109.5° | 109.5° |
| H52 | C31 | H54 | 109.4° | 109.5° |
| H53 | C31 | H54 | 109.5° | 109.4° |
| H55 | C32 | H56 | 109.5° | 109.5° |
| H55 | C32 | H57 | 109.4° | 109.4° |
| H56 | C32 | H57 | 109.5° | 109.4° |
| C33 | N11 | H58 | 121.2° | 122.0° |
| N11 | C33 | C34 | 113.6° | 108.6° |
| N11 | C33 | C35 | 111.9° | 109.6° |
| N11 | C33 | H59 | 106.6° | 109.7° |
| C33 | N11 | C28 | 117.5° | 115.9° |
| H58 | N11 | C28 | 121.2° | 122.0° |
| C34 | C33 | C35 | 111.8° | 109.6° |
| C34 | C33 | H59 | 106.1° | 109.6° |
| C33 | C34 | O11 | 120.6° | 120.4° |
| C33 | C34 | N14 | 116.2° | 119.2° |
| C35 | C33 | H59 | 106.2° | 109.7° |
| C33 | C35 | C36 | 113.0° | 109.5° |
| C33 | C35 | H60 | 108.6° | 109.5° |
| C33 | C35 | H61 | 108.6° | 109.5° |
| O11 | C34 | N14 | 123.2° | 120.4° |
| C36 | C35 | H60 | 108.6° | 109.5° |
| C36 | C35 | H61 | 108.6° | 109.5° |
| C35 | C36 | N12 | 122.2° | 126.0° |
| C35 | C36 | C37 | 131.3° | 126.0° |
| H60 | C35 | H61 | 109.5° | 109.5° |
| N12 | C36 | C37 | 106.5° | 108.1° |
| C36 | N12 | C38 | 109.0° | 109.2° |
| C36 | N12 | H62 | 125.5° | 125.4° |
| C36 | C37 | N13 | 106.9° | 106.8° |
| C36 | C37 | H63 | 126.6° | 126.6° |
| C38 | N12 | H62 | 125.5° | 125.4° |
| N12 | C38 | N13 | 108.5° | 108.7° |
| N12 | C38 | H64 | 125.8° | 125.6° |
| N13 | C37 | H63 | 126.6° | 126.6° |
| C37 | N13 | C38 | 109.2° | 107.2° |
| C37 | N13 | H65 | 125.4° | 126.4° |
| N13 | C38 | H64 | 125.8° | 125.7° |
| C38 | N13 | H65 | 125.4° | 126.4° |
| C39 | N14 | H66 | 119.4° | 121.6° |
| N14 | C39 | C40 | 107.6° | 108.9° |
| N14 | C39 | C41 | 111.4° | 109.5° |
| N14 | C39 | H67 | 109.3° | 109.5° |
| C39 | N14 | C34 | 121.2° | 116.8° |
| H66 | N14 | C34 | 119.4° | 121.6° |
| C40 | C39 | C41 | 111.7° | 109.6° |
| C40 | C39 | H67 | 108.5° | 109.6° |
| C39 | C40 | O12 | 121.0° | 120.5° |
| C39 | C40 | N16 | 115.6° | 118.9° |
| C41 | C39 | H67 | 108.2° | 109.7° |
| C39 | C41 | C42 | 112.7° | 109.4° |
| C39 | C41 | H68 | 108.7° | 109.5° |
| C39 | C41 | H69 | 108.6° | 109.5° |
| O12 | C40 | N16 | 123.3° | 120.6° |
| C42 | C41 | H68 | 108.6° | 109.4° |
| C42 | C41 | H69 | 108.7° | 109.4° |
| C41 | C42 | O13 | 120.8° | 120.0° |
| C41 | C42 | N15 | 116.9° | 120.0° |
| H68 | C41 | H69 | 109.5° | 109.5° |
| O13 | C42 | N15 | 122.3° | 120.1° |
| C42 | N15 | H70 | 120.0° | 120.1° |
| C42 | N15 | H71 | 120.0° | 119.9° |
| H70 | N15 | H71 | 120.0° | 120.0° |
| C43 | N16 | H72 | 119.3° | 122.1° |
| N16 | C43 | C44 | 108.9° | 108.7° |
| N16 | C43 | C45 | 109.4° | 109.6° |
| N16 | C43 | H73 | 110.7° | 109.6° |
| C43 | N16 | C40 | 121.5° | 115.9° |
| H72 | N16 | C40 | 119.2° | 122.1° |
| C44 | C43 | C45 | 108.8° | 109.6° |
| C44 | C43 | H73 | 109.7° | 109.6° |
| C43 | C44 | O14 | 119.0° | 120.4° |
| C43 | C44 | N17 | 118.0° | 119.1° |
| C45 | C43 | H73 | 109.3° | 109.7° |
| C43 | C45 | C46 | 124.6° | 109.5° |
| C43 | C45 | H74 | 105.5° | 109.5° |
| C43 | C45 | H75 | 105.5° | 109.4° |
| O14 | C44 | N17 | 122.9° | 120.5° |
| C46 | C45 | H74 | 105.6° | 109.5° |
| C46 | C45 | H75 | 105.6° | 109.5° |
| C45 | C46 | C47 | 116.4° | 109.5° |
| C45 | C46 | C48 | 107.9° | 109.5° |
| C45 | C46 | H76 | 107.1° | 109.5° |
| H74 | C45 | H75 | 109.5° | 109.5° |
| C47 | C46 | C48 | 111.7° | 109.5° |
| C47 | C46 | H76 | 106.6° | 109.5° |
| C46 | C47 | H77 | 109.5° | 109.4° |
| C46 | C47 | H78 | 109.5° | 109.5° |
| C46 | C47 | H79 | 109.5° | 109.4° |
| C48 | C46 | H76 | 106.7° | 109.4° |
| C46 | C48 | H80 | 109.5° | 109.4° |
| C46 | C48 | H81 | 109.5° | 109.5° |
| C46 | C48 | H82 | 109.5° | 109.5° |
| H77 | C47 | H78 | 109.5° | 109.5° |
| H77 | C47 | H79 | 109.4° | 109.5° |
| H78 | C47 | H79 | 109.5° | 109.5° |
| H80 | C48 | H81 | 109.5° | 109.5° |
| H80 | C48 | H82 | 109.5° | 109.4° |
| H81 | C48 | H82 | 109.5° | 109.5° |
| C49 | N17 | H83 | 120.3° | 121.6° |
| N17 | C49 | C50 | 115.1° | 109.6° |
| N17 | C49 | C51 | 112.0° | 108.8° |
| N17 | C49 | H84 | 106.3° | 109.6° |
| C49 | N17 | C44 | 119.4° | 116.8° |
| H83 | N17 | C44 | 120.3° | 121.6° |
| C50 | C49 | C51 | 111.4° | 109.6° |
| C50 | C49 | H84 | 105.6° | 109.6° |
| C49 | C50 | O15 | 120.6° | 120.0° |
| C49 | C50 | O16 | 73.5° | 120.0° |
| C51 | C49 | H84 | 105.6° | 109.7° |
| C49 | C51 | S3 | 112.9° | 109.5° |
| C49 | C51 | H85 | 108.6° | 109.5° |
| C49 | C51 | H86 | 108.6° | 109.4° |
| O15 | C50 | O16 | 149.5° | 120.0° |
| C50 | O16 | H87 | 90.0° | 117.0° |
| S3 | C51 | H85 | 108.6° | 109.5° |
| S3 | C51 | H86 | 108.6° | 109.5° |
| C51 | S3 | S1 | 105.2° | 103.0° |
| H85 | C51 | H86 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 122.5° | 120.0° |
| N1 | C1 | C2 | H3 | 118.3° | 120.0° |
| N1 | C1 | C3 | H3 | 119.6° | 120.0° |
| N1 | C1 | C2 | O1 | 34.9° | 168.6° |
| N1 | C1 | C3 | S1 | 84.3° | 129.8° |
| N1 | C1 | C3 | H4 | 154.6° | 9.8° |
| N1 | C1 | C3 | H5 | 36.8° | 110.2° |
| N1 | C1 | C2 | N2 | 144.4° | 11.3° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C3 | 57.1° | 180.0° |
| H1 | N1 | C1 | H3 | 62.1° | 60.0° |
| H2 | N1 | C1 | C2 | 60.0° | 64.0° |
| H2 | N1 | C1 | C3 | 177.1° | 56.0° |
| H2 | N1 | C1 | H3 | 57.9° | 176.0° |
| C2 | C1 | C3 | H3 | 119.2° | 119.9° |
| C1 | C2 | O1 | N2 | 179.2° | 180.0° |
| C2 | C1 | C3 | S1 | 36.9° | 110.2° |
| C2 | C1 | C3 | H4 | 84.2° | 129.8° |
| C2 | C1 | C3 | H5 | 158.0° | 9.8° |
| C1 | C2 | N2 | C4 | 167.7° | 180.0° |
| C1 | C2 | N2 | H6 | 12.2° | 0.0° |
| C3 | C1 | C2 | O1 | 87.6° | 48.6° |
| C1 | C3 | S1 | H4 | 121.1° | 120.0° |
| C1 | C3 | S1 | H5 | 121.1° | 120.0° |
| C1 | C3 | H4 | H5 | 116.5° | 120.0° |
| C3 | C1 | C2 | N2 | 93.1° | 131.4° |
| C1 | C3 | S1 | S3 | 130.8° | 137.1° |
| H3 | C1 | C2 | O1 | 153.2° | 71.3° |
| H3 | C1 | C3 | S1 | 156.1° | 9.8° |
| H3 | C1 | C3 | H4 | 35.0° | 110.2° |
| H3 | C1 | C3 | H5 | 82.8° | 129.7° |
| H3 | C1 | C2 | N2 | 26.1° | 108.7° |
| O1 | C2 | N2 | C4 | 11.5° | 0.0° |
| O1 | C2 | N2 | H6 | 168.5° | 180.0° |
| S1 | C3 | H4 | H5 | 116.6° | 119.9° |
| C3 | S1 | S3 | C51 | 85.3° | 82.3° |
| H4 | C3 | S1 | S3 | 9.7° | 17.0° |
| H5 | C3 | S1 | S3 | 108.1° | 102.9° |
| C4 | N2 | H6 | C2 | 180.0° | 179.9° |
| N2 | C4 | C5 | C6 | 124.0° | 119.7° |
| N2 | C4 | C5 | H7 | 119.3° | 119.8° |
| N2 | C4 | C6 | H7 | 119.3° | 120.4° |
| N2 | C4 | C5 | O2 | 17.3° | 26.3° |
| N2 | C4 | C6 | O3 | 65.9° | 176.1° |
| N2 | C4 | C6 | C7 | 54.8° | 56.1° |
| N2 | C4 | C6 | H8 | 174.3° | 63.8° |
| N2 | C4 | C5 | N3 | 161.0° | 153.8° |
| H6 | N2 | C4 | C5 | 95.7° | 39.8° |
| H6 | N2 | C4 | C6 | 26.7° | 159.5° |
| H6 | N2 | C4 | H7 | 145.5° | 80.0° |
| C5 | C4 | C6 | H7 | 116.8° | 120.4° |
| C4 | C5 | O2 | N3 | 178.2° | 180.0° |
| C5 | C4 | C6 | O3 | 58.1° | 56.9° |
| C5 | C4 | C6 | C7 | 178.8° | 63.1° |
| C5 | C4 | C6 | H8 | 61.7° | 176.9° |
| C4 | C5 | N3 | C8 | 174.6° | 180.0° |
| C4 | C5 | N3 | H13 | 5.4° | 0.0° |
| C5 | C4 | N2 | C2 | 84.3° | 140.1° |
| C6 | C4 | C5 | O2 | 106.7° | 146.0° |
| C4 | C6 | O3 | C7 | 121.4° | 120.0° |
| C4 | C6 | O3 | H8 | 118.9° | 119.9° |
| C4 | C6 | C7 | H8 | 119.5° | 119.9° |
| C4 | C6 | O3 | H9 | 180.0° | 180.0° |
| C4 | C6 | C7 | H10 | 180.0° | 172.4° |
| C4 | C6 | C7 | H11 | 60.0° | 52.4° |
| C4 | C6 | C7 | H12 | 60.0° | 67.6° |
| C6 | C4 | N2 | C2 | 153.3° | 20.4° |
| C6 | C4 | C5 | N3 | 75.0° | 34.0° |
| H7 | C4 | C5 | O2 | 136.5° | 93.6° |
| H7 | C4 | C6 | O3 | 174.8° | 63.5° |
| H7 | C4 | C6 | C7 | 64.4° | 176.5° |
| H7 | C4 | C6 | H8 | 55.1° | 56.5° |
| H7 | C4 | N2 | C2 | 34.5° | 100.0° |
| H7 | C4 | C5 | N3 | 41.8° | 86.4° |
| O2 | C5 | N3 | C8 | 7.1° | 0.0° |
| O2 | C5 | N3 | H13 | 172.9° | 180.0° |
| O3 | C6 | C7 | H8 | 120.5° | 120.1° |
| O3 | C6 | C7 | H10 | 60.0° | 67.6° |
| O3 | C6 | C7 | H11 | 179.9° | 172.4° |
| O3 | C6 | C7 | H12 | 60.0° | 52.4° |
| C7 | C6 | O3 | H9 | 58.6° | 60.0° |
| C6 | C7 | H10 | H11 | 120.0° | 120.0° |
| C6 | C7 | H10 | H12 | 120.0° | 120.0° |
| C6 | C7 | H11 | H12 | 120.0° | 120.0° |
| H8 | C6 | O3 | H9 | 61.1° | 60.1° |
| H8 | C6 | C7 | H10 | 60.6° | 52.5° |
| H8 | C6 | C7 | H11 | 59.4° | 67.5° |
| H8 | C6 | C7 | H12 | 179.5° | 172.5° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
| C8 | N3 | H13 | C5 | 180.0° | 180.0° |
| N3 | C8 | C9 | C10 | 118.3° | 119.8° |
| N3 | C8 | C9 | H14 | 122.3° | 119.8° |
| N3 | C8 | C10 | H14 | 120.1° | 120.3° |
| N3 | C8 | C9 | O4 | 136.5° | 17.1° |
| N3 | C8 | C10 | C11 | 179.9° | 65.0° |
| N3 | C8 | C10 | H15 | 59.3° | 55.0° |
| N3 | C8 | C10 | H16 | 59.1° | 175.0° |
| N3 | C8 | C9 | N4 | 47.3° | 162.9° |
| H13 | N3 | C8 | C9 | 129.7° | 23.1° |
| H13 | N3 | C8 | C10 | 10.7° | 96.7° |
| H13 | N3 | C8 | H14 | 108.5° | 142.9° |
| C9 | C8 | C10 | H14 | 119.8° | 120.3° |
| C8 | C9 | O4 | N4 | 175.8° | 179.9° |
| C9 | C8 | C10 | C11 | 59.8° | 175.6° |
| C9 | C8 | C10 | H15 | 179.4° | 64.4° |
| C9 | C8 | C10 | H16 | 61.0° | 55.6° |
| C8 | C9 | N4 | C13 | 176.9° | 180.0° |
| C8 | C9 | N4 | H20 | 3.2° | 0.1° |
| C9 | C8 | N3 | C5 | 50.3° | 157.0° |
| C10 | C8 | C9 | O4 | 105.1° | 102.8° |
| C8 | C10 | C11 | H15 | 120.8° | 120.0° |
| C8 | C10 | C11 | H16 | 120.8° | 120.0° |
| C8 | C10 | H15 | H16 | 117.5° | 120.0° |
| C8 | C10 | C11 | C12 | 172.9° | 180.0° |
| C8 | C10 | C11 | H17 | 66.7° | 60.0° |
| C8 | C10 | C11 | H18 | 52.6° | 60.0° |
| C10 | C8 | N3 | C5 | 169.3° | 83.2° |
| C10 | C8 | C9 | N4 | 71.0° | 77.3° |
| H14 | C8 | C9 | O4 | 14.3° | 136.8° |
| H14 | C8 | C10 | C11 | 60.0° | 55.3° |
| H14 | C8 | C10 | H15 | 60.8° | 175.3° |
| H14 | C8 | C10 | H16 | 179.2° | 64.7° |
| H14 | C8 | N3 | C5 | 71.5° | 37.1° |
| H14 | C8 | C9 | N4 | 169.6° | 43.1° |
| O4 | C9 | N4 | C13 | 0.8° | 0.0° |
| O4 | C9 | N4 | H20 | 179.3° | 180.0° |
| C11 | C10 | H15 | H16 | 117.6° | 120.0° |
| C10 | C11 | C12 | H17 | 120.3° | 120.0° |
| C10 | C11 | C12 | H18 | 120.3° | 120.0° |
| C10 | C11 | H17 | H18 | 118.9° | 120.0° |
| C10 | C11 | C12 | O5 | 44.6° | 0.0° |
| C10 | C11 | C12 | O6 | 134.3° | 180.0° |
| H15 | C10 | C11 | C12 | 52.1° | 60.0° |
| H15 | C10 | C11 | H17 | 172.5° | 180.0° |
| H15 | C10 | C11 | H18 | 68.2° | 60.0° |
| H16 | C10 | C11 | C12 | 66.3° | 60.0° |
| H16 | C10 | C11 | H17 | 54.1° | 60.0° |
| H16 | C10 | C11 | H18 | 173.4° | 180.0° |
| C12 | C11 | H17 | H18 | 119.0° | 120.0° |
| C11 | C12 | O5 | O6 | 178.9° | 180.0° |
| C11 | C12 | O6 | H19 | 178.9° | 180.0° |
| H17 | C11 | C12 | O5 | 75.7° | 120.0° |
| H17 | C11 | C12 | O6 | 105.3° | 60.0° |
| H18 | C11 | C12 | O5 | 165.0° | 120.0° |
| H18 | C11 | C12 | O6 | 14.0° | 60.0° |
| O5 | C12 | O6 | H19 | 0.0° | 0.0° |
| C13 | N4 | H20 | C9 | 180.0° | 179.9° |
| N4 | C13 | C14 | C15 | 118.9° | 119.8° |
| N4 | C13 | C14 | H21 | 121.5° | 119.7° |
| N4 | C13 | C15 | H21 | 118.3° | 120.4° |
| N4 | C13 | C14 | O7 | 132.6° | 23.8° |
| N4 | C13 | C15 | C16 | 179.3° | 54.9° |
| N4 | C13 | C15 | H22 | 58.7° | 174.9° |
| N4 | C13 | C15 | H23 | 60.1° | 65.1° |
| N4 | C13 | C14 | N8 | 48.3° | 156.3° |
| H20 | N4 | C13 | C14 | 117.6° | 34.0° |
| H20 | N4 | C13 | C15 | 4.6° | 153.8° |
| H20 | N4 | C13 | H21 | 121.9° | 85.7° |
| C14 | C13 | C15 | H21 | 119.2° | 120.4° |
| C13 | C14 | O7 | N8 | 179.0° | 180.0° |
| C14 | C13 | C15 | C16 | 58.2° | 64.3° |
| C14 | C13 | C15 | H22 | 178.8° | 55.7° |
| C14 | C13 | C15 | H23 | 62.4° | 175.7° |
| C13 | C14 | N8 | C19 | 174.3° | 179.8° |
| C13 | C14 | N8 | H33 | 5.7° | 0.2° |
| C14 | C13 | N4 | C9 | 62.3° | 146.1° |
| C15 | C13 | C14 | O7 | 108.5° | 143.6° |
| C13 | C15 | C16 | H22 | 120.6° | 120.0° |
| C13 | C15 | C16 | H23 | 120.6° | 120.0° |
| C13 | C15 | H22 | H23 | 118.2° | 120.0° |
| C13 | C15 | C16 | C17 | 174.1° | 175.7° |
| C13 | C15 | C16 | H24 | 66.1° | 64.3° |
| C13 | C15 | C16 | H25 | 54.2° | 55.7° |
| C15 | C13 | N4 | C9 | 175.5° | 26.3° |
| C15 | C13 | C14 | N8 | 70.6° | 36.5° |
| H21 | C13 | C14 | O7 | 11.1° | 95.9° |
| H21 | C13 | C15 | C16 | 61.0° | 175.3° |
| H21 | C13 | C15 | H22 | 59.6° | 64.7° |
| H21 | C13 | C15 | H23 | 178.4° | 55.3° |
| H21 | C13 | N4 | C9 | 58.1° | 94.3° |
| H21 | C13 | C14 | N8 | 169.8° | 84.1° |
| O7 | C14 | N8 | C19 | 6.6° | 0.2° |
| O7 | C14 | N8 | H33 | 173.4° | 179.8° |
| C16 | C15 | H22 | H23 | 118.3° | 120.0° |
| C15 | C16 | C17 | H24 | 119.9° | 120.0° |
| C15 | C16 | C17 | H25 | 119.9° | 120.0° |
| C15 | C16 | H24 | H25 | 120.4° | 120.0° |
| C15 | C16 | C17 | N5 | 153.5° | 180.0° |
| C15 | C16 | C17 | H26 | 86.7° | 60.0° |
| C15 | C16 | C17 | H27 | 33.7° | 60.0° |
| H22 | C15 | C16 | C17 | 53.5° | 55.7° |
| H22 | C15 | C16 | H24 | 173.4° | 175.7° |
| H22 | C15 | C16 | H25 | 66.3° | 64.3° |
| H23 | C15 | C16 | C17 | 65.3° | 64.3° |
| H23 | C15 | C16 | H24 | 54.5° | 55.7° |
| H23 | C15 | C16 | H25 | 174.8° | 175.7° |
| C17 | C16 | H24 | H25 | 120.4° | 120.0° |
| C16 | C17 | N5 | H26 | 119.8° | 120.0° |
| C16 | C17 | N5 | H27 | 119.8° | 120.0° |
| C16 | C17 | H26 | H27 | 120.6° | 120.0° |
| C16 | C17 | N5 | C18 | 133.5° | 180.0° |
| C16 | C17 | N5 | H28 | 46.5° | 0.0° |
| H24 | C16 | C17 | N5 | 33.7° | 60.0° |
| H24 | C16 | C17 | H26 | 153.5° | 179.9° |
| H24 | C16 | C17 | H27 | 86.1° | 60.0° |
| H25 | C16 | C17 | N5 | 86.6° | 60.0° |
| H25 | C16 | C17 | H26 | 33.2° | 60.0° |
| H25 | C16 | C17 | H27 | 153.6° | 180.0° |
| N5 | C17 | H26 | H27 | 120.6° | 120.0° |
| C17 | N5 | C18 | H28 | 180.0° | 180.0° |
| C17 | N5 | C18 | N6 | 3.5° | 0.0° |
| C17 | N5 | C18 | N7 | 179.8° | 180.0° |
| H26 | C17 | N5 | C18 | 106.7° | 60.0° |
| H26 | C17 | N5 | H28 | 73.3° | 120.0° |
| H27 | C17 | N5 | C18 | 13.8° | 60.0° |
| H27 | C17 | N5 | H28 | 166.3° | 120.0° |
| N5 | C18 | N6 | N7 | 176.6° | 179.9° |
| N5 | C18 | N6 | H29 | 176.6° | 0.1° |
| N5 | C18 | N6 | H30 | 3.4° | 180.0° |
| N5 | C18 | N7 | H31 | 176.7° | 0.1° |
| N5 | C18 | N7 | H32 | 3.3° | 180.0° |
| H28 | N5 | C18 | N6 | 176.5° | 180.0° |
| H28 | N5 | C18 | N7 | 0.2° | 0.0° |
| C18 | N6 | H29 | H30 | 180.0° | 179.9° |
| N6 | C18 | N7 | H31 | 0.0° | 180.0° |
| N6 | C18 | N7 | H32 | 180.0° | 0.0° |
| N7 | C18 | N6 | H29 | 0.0° | 180.0° |
| N7 | C18 | N6 | H30 | 180.0° | 0.0° |
| C18 | N7 | H31 | H32 | 180.0° | 179.9° |
| C19 | N8 | H33 | C14 | 180.0° | 180.0° |
| N8 | C19 | C20 | C21 | 120.3° | 119.8° |
| N8 | C19 | C20 | H34 | 119.6° | 119.8° |
| N8 | C19 | C21 | H34 | 119.0° | 120.3° |
| N8 | C19 | C20 | O8 | 123.3° | 23.3° |
| N8 | C19 | C21 | C22 | 77.7° | 65.0° |
| N8 | C19 | C21 | H35 | 43.1° | 55.0° |
| N8 | C19 | C21 | H36 | 161.4° | 175.1° |
| N8 | C19 | C20 | N9 | 53.3° | 156.7° |
| H33 | N8 | C19 | C20 | 123.3° | 30.0° |
| H33 | N8 | C19 | C21 | 1.2° | 89.8° |
| H33 | N8 | C19 | H34 | 117.6° | 149.8° |
| C20 | C19 | C21 | H34 | 119.9° | 120.3° |
| C19 | C20 | O8 | N9 | 176.5° | 180.0° |
| C20 | C19 | C21 | C22 | 161.1° | 175.6° |
| C20 | C19 | C21 | H35 | 78.0° | 64.4° |
| C20 | C19 | C21 | H36 | 40.3° | 55.7° |
| C19 | C20 | N9 | C24 | 172.1° | 179.9° |
| C19 | C20 | N9 | H42 | 7.9° | 0.0° |
| C20 | C19 | N8 | C14 | 56.7° | 150.0° |
| C21 | C19 | C20 | O8 | 116.4° | 96.5° |
| C19 | C21 | C22 | H35 | 120.9° | 120.0° |
| C19 | C21 | C22 | H36 | 120.9° | 120.0° |
| C19 | C21 | H35 | H36 | 117.3° | 120.1° |
| C19 | C21 | C22 | S2 | 164.4° | 180.0° |
| C19 | C21 | C22 | H37 | 75.2° | 60.0° |
| C19 | C21 | C22 | H38 | 44.1° | 60.0° |
| C21 | C19 | N8 | C14 | 178.8° | 90.2° |
| C21 | C19 | C20 | N9 | 66.9° | 83.5° |
| H34 | C19 | C20 | O8 | 3.7° | 143.1° |
| H34 | C19 | C21 | C22 | 41.2° | 55.3° |
| H34 | C19 | C21 | H35 | 162.1° | 175.3° |
| H34 | C19 | C21 | H36 | 79.6° | 64.6° |
| H34 | C19 | N8 | C14 | 62.4° | 30.2° |
| H34 | C19 | C20 | N9 | 172.9° | 36.8° |
| O8 | C20 | N9 | C24 | 4.5° | 0.1° |
| O8 | C20 | N9 | H42 | 175.5° | 180.0° |
| C22 | C21 | H35 | H36 | 117.3° | 119.9° |
| C21 | C22 | S2 | H37 | 120.4° | 120.0° |
| C21 | C22 | S2 | H38 | 120.4° | 120.0° |
| C21 | C22 | H37 | H38 | 118.9° | 119.9° |
| C21 | C22 | S2 | C23 | 58.7° | 180.0° |
| H35 | C21 | C22 | S2 | 43.6° | 60.0° |
| H35 | C21 | C22 | H37 | 163.9° | 180.0° |
| H35 | C21 | C22 | H38 | 76.8° | 60.1° |
| H36 | C21 | C22 | S2 | 74.7° | 60.0° |
| H36 | C21 | C22 | H37 | 45.7° | 60.0° |
| H36 | C21 | C22 | H38 | 165.0° | 180.0° |
| S2 | C22 | H37 | H38 | 118.9° | 120.1° |
| C22 | S2 | C23 | H39 | 180.0° | 180.0° |
| C22 | S2 | C23 | H40 | 60.0° | 60.0° |
| C22 | S2 | C23 | H41 | 60.0° | 59.9° |
| H37 | C22 | S2 | C23 | 61.7° | 60.0° |
| H38 | C22 | S2 | C23 | 179.1° | 60.0° |
| S2 | C23 | H39 | H40 | 120.0° | 120.0° |
| S2 | C23 | H39 | H41 | 120.0° | 120.0° |
| S2 | C23 | H40 | H41 | 120.0° | 120.0° |
| H39 | C23 | H40 | H41 | 120.0° | 120.0° |
| C24 | N9 | H42 | C20 | 180.0° | 179.9° |
| N9 | C24 | C25 | C26 | 126.3° | 119.8° |
| N9 | C24 | C25 | H43 | 118.9° | 119.7° |
| N9 | C24 | C26 | H43 | 116.1° | 120.4° |
| N9 | C24 | C25 | O9 | 130.8° | 23.8° |
| N9 | C24 | C26 | H44 | 180.0° | 41.4° |
| N9 | C24 | C26 | H45 | 60.0° | 161.5° |
| N9 | C24 | C26 | H46 | 60.0° | 78.5° |
| N9 | C24 | C25 | N10 | 51.8° | 156.2° |
| H42 | N9 | C24 | C25 | 134.2° | 31.4° |
| H42 | N9 | C24 | C26 | 8.6° | 151.2° |
| H42 | N9 | C24 | H43 | 107.0° | 88.3° |
| C25 | C24 | C26 | H43 | 115.2° | 120.4° |
| C24 | C25 | O9 | N10 | 177.3° | 180.0° |
| C25 | C24 | C26 | H44 | 51.3° | 77.8° |
| C25 | C24 | C26 | H45 | 171.3° | 42.2° |
| C25 | C24 | C26 | H46 | 68.7° | 162.2° |
| C24 | C25 | N10 | C27 | 179.4° | 180.0° |
| C24 | C25 | N10 | H47 | 0.6° | 0.1° |
| C25 | C24 | N9 | C20 | 45.8° | 148.5° |
| C26 | C24 | C25 | O9 | 102.8° | 143.6° |
| C24 | C26 | H44 | H45 | 120.0° | 120.0° |
| C24 | C26 | H44 | H46 | 120.0° | 119.9° |
| C24 | C26 | H45 | H46 | 120.0° | 120.0° |
| C26 | C24 | N9 | C20 | 171.4° | 28.7° |
| C26 | C24 | C25 | N10 | 74.6° | 36.4° |
| H43 | C24 | C25 | O9 | 11.9° | 96.0° |
| H43 | C24 | C26 | H44 | 63.9° | 161.8° |
| H43 | C24 | C26 | H45 | 56.1° | 78.2° |
| H43 | C24 | C26 | H46 | 176.1° | 41.9° |
| H43 | C24 | N9 | C20 | 73.0° | 91.7° |
| H43 | C24 | C25 | N10 | 170.7° | 84.0° |
| O9 | C25 | N10 | C27 | 3.2° | 0.0° |
| O9 | C25 | N10 | H47 | 176.7° | 179.9° |
| H44 | C26 | H45 | H46 | 120.0° | 120.0° |
| C27 | N10 | H47 | C25 | 180.0° | 180.0° |
| N10 | C27 | C28 | C29 | 124.1° | 119.8° |
| N10 | C27 | C28 | H48 | 119.6° | 119.8° |
| N10 | C27 | C29 | H48 | 119.8° | 120.3° |
| N10 | C27 | C28 | O10 | 163.3° | 20.3° |
| N10 | C27 | C29 | C30 | 60.7° | 65.0° |
| N10 | C27 | C29 | H49 | 60.6° | 55.0° |
| N10 | C27 | C29 | H50 | 178.1° | 175.0° |
| N10 | C27 | C28 | N11 | 18.3° | 159.7° |
| H47 | N10 | C27 | C28 | 115.0° | 30.7° |
| H47 | N10 | C27 | C29 | 6.9° | 89.1° |
| H47 | N10 | C27 | H48 | 126.0° | 150.5° |
| C28 | C27 | C29 | H48 | 116.3° | 120.3° |
| C27 | C28 | O10 | N11 | 178.3° | 180.0° |
| C28 | C27 | C29 | C30 | 175.5° | 175.6° |
| C28 | C27 | C29 | H49 | 63.3° | 64.4° |
| C28 | C27 | C29 | H50 | 54.3° | 55.6° |
| C27 | C28 | N11 | C33 | 172.9° | 180.0° |
| C27 | C28 | N11 | H58 | 7.1° | 0.1° |
| C28 | C27 | N10 | C25 | 65.0° | 149.3° |
| C29 | C27 | C28 | O10 | 72.5° | 99.5° |
| C27 | C29 | C30 | H49 | 121.2° | 120.0° |
| C27 | C29 | C30 | H50 | 121.2° | 120.0° |
| C27 | C29 | H49 | H50 | 116.1° | 120.0° |
| C27 | C29 | C30 | C31 | 170.8° | 175.0° |
| C27 | C29 | C30 | C32 | 49.5° | 65.0° |
| C27 | C29 | C30 | H51 | 71.6° | 55.0° |
| C29 | C27 | N10 | C25 | 173.1° | 90.9° |
| C29 | C27 | C28 | N11 | 105.8° | 80.4° |
| H48 | C27 | C28 | O10 | 43.7° | 140.1° |
| H48 | C27 | C29 | C30 | 59.1° | 55.3° |
| H48 | C27 | C29 | H49 | 179.6° | 175.3° |
| H48 | C27 | C29 | H50 | 62.1° | 64.7° |
| H48 | C27 | N10 | C25 | 54.0° | 29.4° |
| H48 | C27 | C28 | N11 | 137.9° | 39.9° |
| O10 | C28 | N11 | C33 | 8.9° | 0.0° |
| O10 | C28 | N11 | H58 | 171.2° | 179.9° |
| C30 | C29 | H49 | H50 | 116.1° | 120.0° |
| C29 | C30 | C31 | C32 | 120.7° | 120.0° |
| C29 | C30 | C31 | H51 | 117.3° | 119.9° |
| C29 | C30 | C32 | H51 | 120.9° | 119.9° |
| C29 | C30 | C31 | H52 | 180.0° | 60.0° |
| C29 | C30 | C31 | H53 | 60.0° | 180.0° |
| C29 | C30 | C31 | H54 | 60.0° | 60.0° |
| C29 | C30 | C32 | H55 | 180.0° | 60.0° |
| C29 | C30 | C32 | H56 | 60.0° | 180.0° |
| C29 | C30 | C32 | H57 | 60.0° | 60.0° |
| H49 | C29 | C30 | C31 | 67.9° | 55.0° |
| H49 | C29 | C30 | C32 | 170.7° | 175.0° |
| H49 | C29 | C30 | H51 | 49.6° | 65.0° |
| H50 | C29 | C30 | C31 | 49.6° | 65.0° |
| H50 | C29 | C30 | C32 | 71.8° | 55.0° |
| H50 | C29 | C30 | H51 | 167.2° | 175.0° |
| C31 | C30 | C32 | H51 | 122.1° | 120.1° |
| C30 | C31 | H52 | H53 | 120.0° | 120.0° |
| C30 | C31 | H52 | H54 | 120.0° | 120.1° |
| C30 | C31 | H53 | H54 | 120.0° | 120.0° |
| C31 | C30 | C32 | H55 | 63.0° | 179.9° |
| C31 | C30 | C32 | H56 | 57.0° | 60.0° |
| C31 | C30 | C32 | H57 | 177.0° | 60.0° |
| C32 | C30 | C31 | H52 | 59.3° | 60.0° |
| C32 | C30 | C31 | H53 | 179.3° | 60.0° |
| C32 | C30 | C31 | H54 | 60.7° | 180.0° |
| C30 | C32 | H55 | H56 | 120.0° | 120.0° |
| C30 | C32 | H55 | H57 | 120.0° | 120.0° |
| C30 | C32 | H56 | H57 | 120.0° | 120.0° |
| H51 | C30 | C31 | H52 | 62.7° | 180.0° |
| H51 | C30 | C31 | H53 | 57.3° | 60.1° |
| H51 | C30 | C31 | H54 | 177.3° | 59.9° |
| H51 | C30 | C32 | H55 | 59.1° | 60.0° |
| H51 | C30 | C32 | H56 | 179.1° | 60.1° |
| H51 | C30 | C32 | H57 | 60.9° | 179.9° |
| H52 | C31 | H53 | H54 | 120.0° | 120.0° |
| H55 | C32 | H56 | H57 | 120.0° | 119.9° |
| C33 | N11 | H58 | C28 | 180.0° | 180.0° |
| N11 | C33 | C34 | C35 | 127.8° | 119.7° |
| N11 | C33 | C34 | H59 | 116.8° | 119.8° |
| N11 | C33 | C35 | H59 | 116.0° | 120.5° |
| N11 | C33 | C34 | O11 | 179.9° | 22.6° |
| N11 | C33 | C35 | C36 | 72.4° | 58.2° |
| N11 | C33 | C35 | H60 | 48.1° | 178.2° |
| N11 | C33 | C35 | H61 | 167.0° | 61.8° |
| N11 | C33 | C34 | N14 | 0.9° | 157.4° |
| H58 | N11 | C33 | C34 | 79.5° | 34.4° |
| H58 | N11 | C33 | C35 | 48.2° | 154.2° |
| H58 | N11 | C33 | H59 | 164.0° | 85.4° |
| C34 | C33 | C35 | H59 | 115.3° | 120.4° |
| C33 | C34 | O11 | N14 | 178.9° | 180.0° |
| C34 | C33 | C35 | C36 | 158.8° | 61.0° |
| C34 | C33 | C35 | H60 | 80.7° | 59.0° |
| C34 | C33 | C35 | H61 | 38.3° | 179.1° |
| C33 | C34 | N14 | C39 | 177.5° | 179.7° |
| C33 | C34 | N14 | H66 | 2.6° | 0.3° |
| C34 | C33 | N11 | C28 | 100.5° | 145.6° |
| C35 | C33 | C34 | O11 | 52.3° | 142.3° |
| C33 | C35 | C36 | H60 | 120.5° | 120.0° |
| C33 | C35 | C36 | H61 | 120.5° | 120.0° |
| C33 | C35 | H60 | H61 | 118.4° | 120.0° |
| C33 | C35 | C36 | N12 | 91.7° | 85.7° |
| C33 | C35 | C36 | C37 | 85.3° | 94.6° |
| C35 | C33 | N11 | C28 | 131.8° | 25.9° |
| C35 | C33 | C34 | N14 | 128.7° | 37.7° |
| H59 | C33 | C34 | O11 | 63.0° | 97.2° |
| H59 | C33 | C35 | C36 | 43.5° | 178.7° |
| H59 | C33 | C35 | H60 | 164.1° | 61.3° |
| H59 | C33 | C35 | H61 | 77.0° | 58.7° |
| H59 | C33 | N11 | C28 | 16.0° | 94.6° |
| H59 | C33 | C34 | N14 | 115.9° | 82.8° |
| O11 | C34 | N14 | C39 | 1.5° | 0.3° |
| O11 | C34 | N14 | H66 | 178.5° | 179.7° |
| C36 | C35 | H60 | H61 | 118.4° | 120.0° |
| C35 | C36 | N12 | C37 | 177.6° | 179.7° |
| C35 | C36 | N12 | C38 | 178.4° | 179.9° |
| C35 | C36 | N12 | H62 | 1.6° | 0.1° |
| C35 | C36 | C37 | N13 | 178.2° | 179.9° |
| C35 | C36 | C37 | H63 | 1.8° | 0.0° |
| H60 | C35 | C36 | N12 | 28.8° | 34.2° |
| H60 | C35 | C36 | C37 | 154.2° | 145.4° |
| H61 | C35 | C36 | N12 | 147.8° | 154.3° |
| H61 | C35 | C36 | C37 | 35.2° | 25.4° |
| C36 | N12 | C38 | H62 | 180.0° | 179.9° |
| N12 | C36 | C37 | N13 | 0.8° | 0.2° |
| N12 | C36 | C37 | H63 | 179.2° | 179.7° |
| C36 | N12 | C38 | N13 | 0.4° | 0.2° |
| C36 | N12 | C38 | H64 | 179.6° | 180.0° |
| C37 | C36 | N12 | C38 | 0.8° | 0.3° |
| C37 | C36 | N12 | H62 | 179.2° | 179.8° |
| C36 | C37 | N13 | H63 | 180.0° | 179.9° |
| C36 | C37 | N13 | C38 | 0.6° | 0.1° |
| C36 | C37 | N13 | H65 | 179.4° | 180.0° |
| N12 | C38 | N13 | C37 | 0.1° | 0.0° |
| N12 | C38 | N13 | H64 | 180.0° | 179.8° |
| N12 | C38 | N13 | H65 | 179.8° | 179.8° |
| H62 | N12 | C38 | N13 | 179.6° | 179.9° |
| H62 | N12 | C38 | H64 | 0.4° | 0.1° |
| C37 | N13 | C38 | H65 | 180.0° | 179.9° |
| C37 | N13 | C38 | H64 | 179.9° | 179.8° |
| H63 | C37 | N13 | C38 | 179.4° | 179.8° |
| H63 | C37 | N13 | H65 | 0.6° | 0.1° |
| H64 | C38 | N13 | H65 | 0.2° | 0.0° |
| C39 | N14 | H66 | C34 | 180.0° | 180.0° |
| N14 | C39 | C40 | C41 | 122.6° | 119.8° |
| N14 | C39 | C40 | H67 | 118.2° | 119.8° |
| N14 | C39 | C41 | H67 | 120.2° | 120.3° |
| N14 | C39 | C40 | O12 | 130.0° | 26.1° |
| N14 | C39 | C41 | C42 | 69.4° | 174.1° |
| N14 | C39 | C41 | H68 | 51.0° | 54.1° |
| N14 | C39 | C41 | H69 | 170.1° | 66.0° |
| N14 | C39 | C40 | N16 | 49.2° | 153.8° |
| H66 | N14 | C39 | C40 | 112.3° | 27.3° |
| H66 | N14 | C39 | C41 | 124.9° | 92.5° |
| H66 | N14 | C39 | H67 | 5.3° | 147.1° |
| C40 | C39 | C41 | H67 | 119.4° | 120.4° |
| C39 | C40 | O12 | N16 | 179.2° | 180.0° |
| C40 | C39 | C41 | C42 | 170.2° | 66.6° |
| C40 | C39 | C41 | H68 | 69.4° | 173.5° |
| C40 | C39 | C41 | H69 | 49.7° | 53.4° |
| C39 | C40 | N16 | C43 | 175.7° | 179.9° |
| C39 | C40 | N16 | H72 | 4.3° | 0.1° |
| C40 | C39 | N14 | C34 | 67.6° | 152.7° |
| C41 | C39 | C40 | O12 | 7.4° | 93.6° |
| C39 | C41 | C42 | H68 | 120.5° | 120.0° |
| C39 | C41 | C42 | H69 | 120.5° | 120.0° |
| C39 | C41 | H68 | H69 | 118.5° | 120.1° |
| C39 | C41 | C42 | O13 | 50.7° | 9.3° |
| C39 | C41 | C42 | N15 | 130.1° | 170.7° |
| C41 | C39 | N14 | C34 | 55.2° | 87.5° |
| C41 | C39 | C40 | N16 | 171.8° | 86.4° |
| H67 | C39 | C40 | O12 | 111.9° | 145.9° |
| H67 | C39 | C41 | C42 | 50.7° | 53.8° |
| H67 | C39 | C41 | H68 | 171.2° | 66.1° |
| H67 | C39 | C41 | H69 | 69.8° | 173.7° |
| H67 | C39 | N14 | C34 | 174.7° | 32.9° |
| H67 | C39 | C40 | N16 | 68.9° | 34.0° |
| O12 | C40 | N16 | C43 | 3.5° | 0.0° |
| O12 | C40 | N16 | H72 | 176.5° | 179.9° |
| C42 | C41 | H68 | H69 | 118.5° | 120.0° |
| C41 | C42 | O13 | N15 | 179.2° | 180.0° |
| C41 | C42 | N15 | H70 | 179.3° | 0.0° |
| C41 | C42 | N15 | H71 | 0.8° | 180.0° |
| H68 | C41 | C42 | O13 | 171.2° | 110.7° |
| H68 | C41 | C42 | N15 | 9.6° | 69.3° |
| H69 | C41 | C42 | O13 | 69.8° | 129.3° |
| H69 | C41 | C42 | N15 | 109.5° | 50.7° |
| O13 | C42 | N15 | H70 | 0.0° | 180.0° |
| O13 | C42 | N15 | H71 | 180.0° | 0.0° |
| C42 | N15 | H70 | H71 | 180.0° | 180.0° |
| C43 | N16 | H72 | C40 | 180.0° | 179.9° |
| N16 | C43 | C44 | C45 | 119.2° | 119.8° |
| N16 | C43 | C44 | H73 | 121.3° | 119.8° |
| N16 | C43 | C45 | H73 | 121.4° | 120.4° |
| N16 | C43 | C44 | O14 | 148.2° | 33.8° |
| N16 | C43 | C45 | C46 | 91.2° | 46.0° |
| N16 | C43 | C45 | H74 | 30.9° | 166.0° |
| N16 | C43 | C45 | H75 | 146.8° | 74.0° |
| N16 | C43 | C44 | N17 | 30.4° | 146.3° |
| H72 | N16 | C43 | C44 | 53.7° | 26.5° |
| H72 | N16 | C43 | C45 | 65.0° | 146.2° |
| H72 | N16 | C43 | H73 | 174.3° | 93.3° |
| C44 | C43 | C45 | H73 | 119.8° | 120.4° |
| C43 | C44 | O14 | N17 | 178.6° | 179.9° |
| C44 | C43 | C45 | C46 | 150.0° | 73.2° |
| C44 | C43 | C45 | H74 | 87.9° | 46.8° |
| C44 | C43 | C45 | H75 | 28.0° | 166.8° |
| C43 | C44 | N17 | C49 | 174.6° | 180.0° |
| C43 | C44 | N17 | H83 | 5.4° | 0.1° |
| C44 | C43 | N16 | C40 | 126.3° | 153.6° |
| C45 | C43 | C44 | O14 | 29.0° | 153.6° |
| C43 | C45 | C46 | H74 | 122.1° | 120.1° |
| C43 | C45 | C46 | H75 | 122.0° | 120.0° |
| C43 | C45 | H74 | H75 | 113.2° | 120.0° |
| C43 | C45 | C46 | C47 | 49.1° | 68.0° |
| C43 | C45 | C46 | C48 | 175.5° | 172.0° |
| C43 | C45 | C46 | H76 | 70.0° | 52.0° |
| C45 | C43 | N16 | C40 | 115.0° | 33.9° |
| C45 | C43 | C44 | N17 | 149.6° | 26.5° |
| H73 | C43 | C44 | O14 | 90.5° | 86.0° |
| H73 | C43 | C45 | C46 | 30.3° | 166.4° |
| H73 | C43 | C45 | H74 | 152.3° | 73.5° |
| H73 | C43 | C45 | H75 | 91.8° | 46.5° |
| H73 | C43 | N16 | C40 | 5.6° | 86.6° |
| H73 | C43 | C44 | N17 | 90.9° | 93.9° |
| O14 | C44 | N17 | C49 | 4.0° | 0.1° |
| O14 | C44 | N17 | H83 | 176.1° | 180.0° |
| C46 | C45 | H74 | H75 | 113.2° | 120.0° |
| C45 | C46 | C47 | C48 | 124.5° | 120.0° |
| C45 | C46 | C47 | H76 | 119.3° | 120.0° |
| C45 | C46 | C48 | H76 | 114.8° | 120.0° |
| C45 | C46 | C47 | H77 | 180.0° | 47.8° |
| C45 | C46 | C47 | H78 | 60.0° | 167.9° |
| C45 | C46 | C47 | H79 | 60.0° | 72.2° |
| C45 | C46 | C48 | H80 | 180.0° | 60.0° |
| C45 | C46 | C48 | H81 | 60.0° | 180.0° |
| C45 | C46 | C48 | H82 | 60.0° | 60.0° |
| H74 | C45 | C46 | C47 | 72.9° | 52.1° |
| H74 | C45 | C46 | C48 | 53.5° | 67.9° |
| H74 | C45 | C46 | H76 | 168.0° | 172.1° |
| H75 | C45 | C46 | C47 | 171.2° | 172.1° |
| H75 | C45 | C46 | C48 | 62.5° | 52.1° |
| H75 | C45 | C46 | H76 | 52.1° | 67.9° |
| C47 | C46 | C48 | H76 | 116.2° | 120.0° |
| C46 | C47 | H77 | H78 | 120.0° | 120.0° |
| C46 | C47 | H77 | H79 | 120.0° | 120.0° |
| C46 | C47 | H78 | H79 | 120.0° | 120.0° |
| C47 | C46 | C48 | H80 | 50.9° | 180.0° |
| C47 | C46 | C48 | H81 | 69.1° | 60.0° |
| C47 | C46 | C48 | H82 | 170.9° | 60.0° |
| C48 | C46 | C47 | H77 | 55.5° | 72.2° |
| C48 | C46 | C47 | H78 | 175.6° | 47.8° |
| C48 | C46 | C47 | H79 | 64.5° | 167.8° |
| C46 | C48 | H80 | H81 | 120.0° | 120.1° |
| C46 | C48 | H80 | H82 | 120.0° | 119.9° |
| C46 | C48 | H81 | H82 | 120.0° | 120.0° |
| H76 | C46 | C47 | H77 | 60.7° | 167.9° |
| H76 | C46 | C47 | H78 | 59.3° | 72.1° |
| H76 | C46 | C47 | H79 | 179.3° | 47.9° |
| H76 | C46 | C48 | H80 | 65.3° | 60.1° |
| H76 | C46 | C48 | H81 | 174.7° | 60.0° |
| H76 | C46 | C48 | H82 | 54.8° | 180.0° |
| H77 | C47 | H78 | H79 | 120.0° | 120.1° |
| H80 | C48 | H81 | H82 | 120.0° | 120.0° |
| C49 | N17 | H83 | C44 | 180.0° | 180.0° |
| N17 | C49 | C50 | C51 | 128.9° | 119.4° |
| N17 | C49 | C50 | H84 | 116.9° | 120.2° |
| N17 | C49 | C51 | H84 | 115.3° | 119.8° |
| N17 | C49 | C50 | O15 | 47.5° | 33.2° |
| N17 | C49 | C50 | O16 | 102.8° | 146.9° |
| N17 | C49 | C51 | S3 | 83.4° | 169.6° |
| N17 | C49 | C51 | H85 | 37.1° | 49.5° |
| N17 | C49 | C51 | H86 | 156.0° | 70.4° |
| H83 | N17 | C49 | C50 | 91.2° | 142.6° |
| H83 | N17 | C49 | C51 | 37.4° | 22.8° |
| H83 | N17 | C49 | H84 | 152.3° | 97.1° |
| C50 | C49 | C51 | H84 | 114.2° | 120.3° |
| C49 | C50 | O15 | O16 | 110.6° | 179.9° |
| C50 | C49 | C51 | S3 | 146.0° | 70.6° |
| C50 | C49 | C51 | H85 | 93.4° | 169.4° |
| C50 | C49 | C51 | H86 | 25.5° | 49.4° |
| C49 | C50 | O16 | H87 | 90.0° | 180.0° |
| C50 | C49 | N17 | C44 | 88.8° | 37.4° |
| C51 | C49 | C50 | O15 | 81.4° | 86.2° |
| C51 | C49 | C50 | O16 | 128.3° | 93.8° |
| C49 | C51 | S3 | H85 | 120.5° | 120.0° |
| C49 | C51 | S3 | H86 | 120.5° | 120.0° |
| C49 | C51 | H85 | H86 | 118.4° | 120.0° |
| C49 | C51 | S3 | S1 | 114.8° | 163.9° |
| C51 | C49 | N17 | C44 | 142.6° | 157.2° |
| H84 | C49 | C50 | O15 | 164.4° | 153.5° |
| H84 | C49 | C50 | O16 | 14.1° | 26.6° |
| H84 | C49 | C51 | S3 | 31.9° | 49.7° |
| H84 | C49 | C51 | H85 | 152.4° | 70.3° |
| H84 | C49 | C51 | H86 | 88.7° | 169.7° |
| H84 | C49 | N17 | C44 | 27.7° | 82.9° |
| O15 | C50 | O16 | H87 | 90.0° | 0.1° |
| S3 | C51 | H85 | H86 | 118.5° | 120.0° |
| H85 | C51 | S3 | S1 | 124.7° | 76.1° |
| H86 | C51 | S3 | S1 | 5.7° | 43.9° |
