929
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C34 | doub | 1.22Å | 1.22Å | |
| C34 | N4 | sing | 1.35Å | 1.35Å | |
| C34 | C30 | sing | 1.48Å | 1.51Å | |
| N4 | C35 | sing | 1.46Å | 1.46Å | |
| C35 | C36 | sing | 1.51Å | 1.48Å | |
| C35 | C37 | sing | 1.53Å | 1.52Å | |
| C36 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | C38 | sing | 1.38Å | 1.40Å | Aromatic |
| C42 | C41 | sing | 1.38Å | 1.40Å | Aromatic |
| C41 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | C38 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.40Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
| C31 | C32 | sing | 1.39Å | 1.39Å | Aromatic |
| C32 | N5 | sing | 1.40Å | 1.42Å | |
| C32 | C33 | doub | 1.39Å | 1.41Å | Aromatic |
| N5 | S | sing | 1.66Å | 1.56Å | |
| N5 | C43 | sing | 1.47Å | 1.48Å | |
| S | O8 | doub | 1.42Å | 1.43Å | |
| S | C44 | sing | 1.81Å | 1.67Å | |
| S | O7 | doub | 1.42Å | 1.45Å | |
| C33 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C29 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.48Å | 1.51Å | |
| C28 | O5 | doub | 1.22Å | 1.23Å | |
| C28 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C1 | sing | 1.53Å | 1.54Å | |
| C6 | O2 | sing | 1.43Å | 1.41Å | |
| O2 | C20 | sing | 1.43Å | 1.40Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | F1 | sing | 1.35Å | 1.34Å | |
| C25 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | F2 | sing | 1.35Å | 1.33Å | |
| C23 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C7 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | O3 | doub | 1.21Å | 1.23Å | |
| C4 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C8 | sing | 1.46Å | 1.47Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C10 | C12 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | O4 | doub | 1.21Å | 1.22Å | |
| C9 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C13 | sing | 1.46Å | 1.44Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C37 | H37B | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C44 | H44A | sing | 1.09Å | 1.10Å | |
| C44 | H44B | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C34 | N4 | 122.6° | 120.0° |
| O6 | C34 | C30 | 120.7° | 120.0° |
| N4 | C34 | C30 | 116.7° | 120.0° |
| C34 | N4 | C35 | 126.6° | 120.0° |
| C34 | N4 | HN4 | 116.7° | 120.0° |
| C34 | C30 | C31 | 124.2° | 120.1° |
| C34 | C30 | C29 | 115.8° | 120.0° |
| N4 | C35 | C36 | 114.9° | 109.4° |
| N4 | C35 | C37 | 107.3° | 109.5° |
| C35 | N4 | HN4 | 116.7° | 120.0° |
| N4 | C35 | H35 | 107.4° | 109.4° |
| C36 | C35 | C37 | 110.1° | 109.5° |
| C35 | C36 | C42 | 121.7° | 120.0° |
| C35 | C36 | C38 | 119.8° | 120.0° |
| C36 | C35 | H35 | 104.6° | 109.4° |
| C37 | C35 | H35 | 112.6° | 109.5° |
| C35 | C37 | H37 | 109.5° | 109.5° |
| C35 | C37 | H37A | 109.5° | 109.5° |
| C35 | C37 | H37B | 109.4° | 109.5° |
| C42 | C36 | C38 | 118.5° | 120.0° |
| C36 | C42 | C41 | 119.1° | 120.0° |
| C36 | C42 | H42 | 120.5° | 120.0° |
| C36 | C38 | C39 | 122.7° | 120.0° |
| C36 | C38 | H38 | 118.7° | 120.0° |
| C42 | C41 | C40 | 121.6° | 120.0° |
| C41 | C42 | H42 | 120.5° | 120.0° |
| C42 | C41 | H41 | 119.2° | 120.0° |
| C41 | C40 | C39 | 120.1° | 120.0° |
| C40 | C41 | H41 | 119.2° | 120.0° |
| C41 | C40 | H40 | 120.0° | 120.0° |
| C40 | C39 | C38 | 118.0° | 120.0° |
| C39 | C40 | H40 | 120.0° | 120.0° |
| C40 | C39 | H39 | 121.0° | 120.0° |
| C38 | C39 | H39 | 121.0° | 120.0° |
| C39 | C38 | H38 | 118.6° | 120.0° |
| C31 | C30 | C29 | 119.9° | 119.9° |
| C30 | C31 | C32 | 119.4° | 120.1° |
| C30 | C31 | H31 | 120.3° | 120.0° |
| C30 | C29 | C27 | 121.9° | 119.9° |
| C30 | C29 | H29 | 119.1° | 120.1° |
| C31 | C32 | N5 | 117.7° | 119.9° |
| C31 | C32 | C33 | 119.8° | 120.1° |
| C32 | C31 | H31 | 120.3° | 120.0° |
| N5 | C32 | C33 | 122.4° | 120.0° |
| C32 | N5 | S | 121.6° | 120.0° |
| C32 | N5 | C43 | 116.5° | 120.0° |
| C32 | C33 | C27 | 120.3° | 120.1° |
| C32 | C33 | H33 | 119.8° | 119.9° |
| S | N5 | C43 | 121.9° | 120.0° |
| N5 | S | O8 | 107.3° | 104.2° |
| N5 | S | C44 | 106.5° | 104.5° |
| N5 | S | O7 | 108.3° | 104.3° |
| N5 | C43 | H43 | 109.5° | 109.4° |
| N5 | C43 | H43A | 109.5° | 109.5° |
| N5 | C43 | H43B | 109.5° | 109.5° |
| O8 | S | C44 | 105.3° | 110.6° |
| O8 | S | O7 | 119.7° | 121.1° |
| C44 | S | O7 | 109.1° | 110.5° |
| S | C44 | H44 | 109.5° | 109.5° |
| S | C44 | H44A | 109.5° | 109.5° |
| S | C44 | H44B | 109.5° | 109.5° |
| C33 | C27 | C29 | 118.6° | 119.9° |
| C33 | C27 | C28 | 124.7° | 120.1° |
| C27 | C33 | H33 | 119.8° | 119.9° |
| C29 | C27 | C28 | 116.6° | 120.1° |
| C27 | C29 | H29 | 119.1° | 120.0° |
| C27 | C28 | O5 | 118.9° | 120.0° |
| C27 | C28 | N1 | 119.2° | 120.0° |
| O5 | C28 | N1 | 121.9° | 120.0° |
| C28 | N1 | C5 | 120.8° | 120.0° |
| C28 | N1 | HN1 | 119.6° | 120.0° |
| N1 | C5 | C6 | 112.8° | 109.5° |
| N1 | C5 | C1 | 115.7° | 109.5° |
| C5 | N1 | HN1 | 119.6° | 120.0° |
| N1 | C5 | H5 | 102.1° | 109.4° |
| C6 | C5 | C1 | 108.4° | 109.5° |
| C5 | C6 | O2 | 107.8° | 109.5° |
| C6 | C5 | H5 | 110.4° | 109.5° |
| C5 | C6 | H6 | 110.0° | 109.5° |
| C5 | C6 | H6A | 110.4° | 109.5° |
| C5 | C1 | O1 | 112.6° | 109.4° |
| C5 | C1 | C3 | 112.3° | 109.5° |
| C1 | C5 | H5 | 107.1° | 109.5° |
| C5 | C1 | H1 | 104.7° | 109.5° |
| C6 | O2 | C20 | 102.1° | 114.0° |
| O2 | C6 | H6 | 110.0° | 109.5° |
| O2 | C6 | H6A | 110.4° | 109.4° |
| O2 | C20 | C21 | 113.4° | 109.5° |
| O2 | C20 | H20 | 108.2° | 109.5° |
| O2 | C20 | H20A | 107.3° | 109.5° |
| C20 | C21 | C26 | 123.4° | 120.0° |
| C20 | C21 | C22 | 115.5° | 120.0° |
| C21 | C20 | H20 | 108.2° | 109.5° |
| C21 | C20 | H20A | 107.3° | 109.5° |
| C26 | C21 | C22 | 121.1° | 120.1° |
| C21 | C26 | C25 | 117.3° | 120.0° |
| C21 | C26 | H26 | 121.4° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C26 | C25 | F1 | 121.0° | 120.0° |
| C26 | C25 | C24 | 122.8° | 119.9° |
| C25 | C26 | H26 | 121.4° | 120.0° |
| F1 | C25 | C24 | 116.2° | 120.0° |
| C25 | C24 | C23 | 117.5° | 120.0° |
| C25 | C24 | H24 | 121.3° | 120.0° |
| C24 | C23 | F2 | 119.9° | 120.0° |
| C24 | C23 | C22 | 121.3° | 120.0° |
| C23 | C24 | H24 | 121.3° | 120.1° |
| F2 | C23 | C22 | 118.8° | 120.0° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| O1 | C1 | C3 | 107.5° | 109.5° |
| O1 | C1 | H1 | 109.7° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C1 | C3 | C2 | 114.2° | 109.5° |
| C3 | C1 | H1 | 110.0° | 109.4° |
| C1 | C3 | H3 | 107.9° | 109.5° |
| C1 | C3 | H3A | 106.8° | 109.5° |
| C3 | C2 | C7 | 108.0° | 109.5° |
| C3 | C2 | C4 | 108.9° | 109.5° |
| C2 | C3 | H3 | 107.9° | 109.5° |
| C2 | C3 | H3A | 106.8° | 109.5° |
| C3 | C2 | H2 | 110.6° | 109.5° |
| C7 | C2 | C4 | 108.7° | 109.4° |
| C7 | C2 | H2 | 110.8° | 109.5° |
| C2 | C7 | H7 | 109.5° | 109.5° |
| C2 | C7 | H7A | 109.5° | 109.5° |
| C2 | C7 | H7B | 109.4° | 109.4° |
| C2 | C4 | O3 | 114.5° | 120.0° |
| C2 | C4 | N2 | 121.3° | 120.0° |
| C4 | C2 | H2 | 109.9° | 109.5° |
| O3 | C4 | N2 | 124.1° | 120.0° |
| C4 | N2 | C8 | 122.7° | 120.0° |
| C4 | N2 | HN2 | 118.7° | 120.0° |
| N2 | C8 | C10 | 116.9° | 109.5° |
| N2 | C8 | C9 | 107.1° | 109.4° |
| C8 | N2 | HN2 | 118.6° | 120.0° |
| N2 | C8 | H8 | 105.1° | 109.5° |
| C10 | C8 | C9 | 106.3° | 109.5° |
| C8 | C10 | C12 | 117.1° | 109.4° |
| C8 | C10 | C11 | 117.6° | 109.5° |
| C10 | C8 | H8 | 105.9° | 109.5° |
| C8 | C10 | H10 | 98.4° | 109.5° |
| C8 | C9 | O4 | 114.4° | 120.0° |
| C8 | C9 | N3 | 118.5° | 120.0° |
| C9 | C8 | H8 | 115.9° | 109.5° |
| C12 | C10 | C11 | 115.2° | 109.4° |
| C12 | C10 | H10 | 102.4° | 109.4° |
| C10 | C12 | H12 | 109.5° | 109.5° |
| C10 | C12 | H12A | 109.4° | 109.4° |
| C10 | C12 | H12B | 109.5° | 109.4° |
| C11 | C10 | H10 | 101.4° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.4° |
| C10 | C11 | H11A | 109.5° | 109.5° |
| C10 | C11 | H11B | 109.4° | 109.5° |
| O4 | C9 | N3 | 126.5° | 120.0° |
| C9 | N3 | C13 | 123.9° | 120.0° |
| C9 | N3 | HN3 | 118.0° | 120.0° |
| N3 | C13 | C14 | 112.9° | 109.5° |
| C13 | N3 | HN3 | 118.1° | 120.0° |
| N3 | C13 | H13 | 108.4° | 109.5° |
| N3 | C13 | H13A | 107.6° | 109.5° |
| C13 | C14 | C19 | 120.9° | 120.0° |
| C13 | C14 | C15 | 119.3° | 120.0° |
| C14 | C13 | H13 | 108.4° | 109.5° |
| C14 | C13 | H13A | 107.6° | 109.4° |
| C19 | C14 | C15 | 119.8° | 120.0° |
| C14 | C19 | C18 | 120.9° | 120.0° |
| C14 | C19 | H19 | 119.5° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C19 | C18 | C17 | 119.4° | 120.0° |
| C18 | C19 | H19 | 119.5° | 120.0° |
| C19 | C18 | H18 | 120.3° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.0° |
| C17 | C18 | H18 | 120.3° | 120.0° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C16 | C15 | 119.4° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C17 | C16 | H16 | 120.3° | 120.0° |
| C15 | C16 | H16 | 120.3° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| H37 | C37 | H37A | 109.5° | 109.5° |
| H37 | C37 | H37B | 109.5° | 109.5° |
| H37A | C37 | H37B | 109.5° | 109.4° |
| H44 | C44 | H44A | 109.5° | 109.5° |
| H44 | C44 | H44B | 109.4° | 109.5° |
| H44A | C44 | H44B | 109.5° | 109.4° |
| H43 | C43 | H43A | 109.4° | 109.5° |
| H43 | C43 | H43B | 109.5° | 109.6° |
| H43A | C43 | H43B | 109.5° | 109.5° |
| H6 | C6 | H6A | 108.2° | 109.5° |
| H20 | C20 | H20A | 112.6° | 109.5° |
| H3 | C3 | H3A | 113.3° | 109.4° |
| H7 | C7 | H7A | 109.5° | 109.4° |
| H7 | C7 | H7B | 109.4° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.4° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H13 | C13 | H13A | 112.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C34 | N4 | C30 | 178.5° | 179.8° |
| O6 | C34 | N4 | C35 | 3.3° | 0.0° |
| O6 | C34 | C30 | C31 | 42.0° | 0.0° |
| O6 | C34 | C30 | C29 | 141.6° | 179.7° |
| O6 | C34 | N4 | HN4 | 176.7° | 180.0° |
| C34 | N4 | C35 | HN4 | 180.0° | 180.0° |
| C34 | N4 | C35 | C36 | 104.8° | 155.0° |
| C34 | N4 | C35 | C37 | 132.4° | 85.0° |
| N4 | C34 | C30 | C31 | 136.6° | 179.8° |
| N4 | C34 | C30 | C29 | 39.9° | 0.6° |
| C34 | N4 | C35 | H35 | 11.1° | 35.0° |
| C30 | C34 | N4 | C35 | 178.2° | 179.7° |
| C34 | C30 | C31 | C29 | 176.3° | 179.7° |
| C34 | C30 | C31 | C32 | 176.9° | 180.0° |
| C34 | C30 | C29 | C27 | 177.3° | 179.7° |
| C30 | C34 | N4 | HN4 | 1.8° | 0.2° |
| C34 | C30 | C31 | H31 | 3.1° | 0.1° |
| C34 | C30 | C29 | H29 | 2.8° | 0.0° |
| N4 | C35 | C36 | C37 | 121.3° | 120.0° |
| N4 | C35 | C36 | H35 | 117.5° | 119.9° |
| N4 | C35 | C37 | H35 | 118.0° | 120.0° |
| N4 | C35 | C36 | C42 | 71.2° | 140.0° |
| N4 | C35 | C36 | C38 | 108.4° | 39.8° |
| N4 | C35 | C37 | H37 | 118.8° | 60.0° |
| N4 | C35 | C37 | H37A | 1.2° | 179.9° |
| N4 | C35 | C37 | H37B | 121.3° | 60.0° |
| C36 | C35 | C37 | H35 | 116.2° | 120.0° |
| C35 | C36 | C42 | C38 | 179.7° | 179.8° |
| C35 | C36 | C42 | C41 | 179.9° | 180.0° |
| C35 | C36 | C38 | C39 | 179.6° | 179.8° |
| C36 | C35 | N4 | HN4 | 75.2° | 25.0° |
| C35 | C36 | C42 | H42 | 0.1° | 0.0° |
| C35 | C36 | C38 | H38 | 0.4° | 0.0° |
| C36 | C35 | C37 | H37 | 7.0° | 180.0° |
| C36 | C35 | C37 | H37A | 127.0° | 59.9° |
| C36 | C35 | C37 | H37B | 113.0° | 60.0° |
| C37 | C35 | C36 | C42 | 50.1° | 100.0° |
| C37 | C35 | C36 | C38 | 130.2° | 80.3° |
| C37 | C35 | N4 | HN4 | 47.6° | 95.0° |
| C35 | C37 | H37 | H37A | 120.0° | 120.1° |
| C35 | C37 | H37 | H37B | 120.0° | 120.0° |
| C35 | C37 | H37A | H37B | 120.0° | 120.0° |
| C36 | C42 | C41 | H42 | 180.0° | 180.0° |
| C36 | C42 | C41 | C40 | 0.4° | 0.0° |
| C42 | C36 | C38 | C39 | 0.7° | 0.5° |
| C42 | C36 | C35 | H35 | 171.2° | 20.1° |
| C36 | C42 | C41 | H41 | 179.6° | 180.0° |
| C42 | C36 | C38 | H38 | 179.3° | 179.7° |
| C38 | C36 | C42 | C41 | 0.4° | 0.2° |
| C36 | C38 | C39 | C40 | 0.2° | 0.4° |
| C36 | C38 | C39 | H38 | 180.0° | 179.8° |
| C38 | C36 | C35 | H35 | 9.1° | 159.7° |
| C38 | C36 | C42 | H42 | 179.6° | 179.8° |
| C36 | C38 | C39 | H39 | 179.8° | 179.7° |
| C42 | C41 | C40 | H41 | 180.0° | 180.0° |
| C42 | C41 | C40 | C39 | 1.0° | 0.1° |
| C42 | C41 | C40 | H40 | 179.0° | 179.9° |
| C41 | C40 | C39 | H40 | 180.0° | 180.0° |
| C41 | C40 | C39 | C38 | 0.7° | 0.1° |
| C40 | C41 | C42 | H42 | 179.6° | 180.0° |
| C41 | C40 | C39 | H39 | 179.3° | 180.0° |
| C40 | C39 | C38 | H39 | 180.0° | 179.9° |
| C39 | C40 | C41 | H41 | 179.0° | 180.0° |
| C40 | C39 | C38 | H38 | 179.8° | 179.8° |
| C38 | C39 | C40 | H40 | 179.3° | 179.8° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | N5 | 179.6° | 180.0° |
| C30 | C31 | C32 | C33 | 0.8° | 0.0° |
| C31 | C30 | C29 | C27 | 0.6° | 0.6° |
| C31 | C30 | C29 | H29 | 179.4° | 179.7° |
| C29 | C30 | C31 | C32 | 0.6° | 0.3° |
| C30 | C29 | C27 | C33 | 0.8° | 0.6° |
| C30 | C29 | C27 | H29 | 180.0° | 179.7° |
| C30 | C29 | C27 | C28 | 178.4° | 179.7° |
| C29 | C30 | C31 | H31 | 179.4° | 179.7° |
| C31 | C32 | N5 | C33 | 178.8° | 180.0° |
| C31 | C32 | N5 | S | 27.5° | 122.3° |
| C31 | C32 | N5 | C43 | 153.3° | 57.8° |
| C31 | C32 | C33 | C27 | 0.9° | 0.1° |
| C31 | C32 | C33 | H33 | 179.1° | 180.0° |
| C32 | N5 | S | C43 | 179.1° | 179.9° |
| C32 | N5 | S | O8 | 157.3° | 20.6° |
| C32 | N5 | S | C44 | 90.4° | 95.5° |
| C32 | N5 | S | O7 | 26.9° | 148.4° |
| N5 | C32 | C33 | C27 | 179.7° | 180.0° |
| N5 | C32 | C31 | H31 | 0.4° | 0.0° |
| C32 | N5 | C43 | H43 | 101.5° | 90.1° |
| C32 | N5 | C43 | H43A | 138.5° | 150.0° |
| C32 | N5 | C43 | H43B | 18.5° | 30.0° |
| N5 | C32 | C33 | H33 | 0.3° | 0.0° |
| C33 | C32 | N5 | S | 151.2° | 57.8° |
| C33 | C32 | N5 | C43 | 27.9° | 122.2° |
| C32 | C33 | C27 | H33 | 180.0° | 180.0° |
| C32 | C33 | C27 | C29 | 0.9° | 0.2° |
| C32 | C33 | C27 | C28 | 178.3° | 180.0° |
| C33 | C32 | C31 | H31 | 179.2° | 179.9° |
| N5 | S | O8 | C44 | 113.1° | 111.7° |
| N5 | S | O8 | O7 | 123.8° | 116.7° |
| N5 | S | C44 | O7 | 116.7° | 111.6° |
| N5 | S | C44 | H44 | 61.6° | 60.0° |
| N5 | S | C44 | H44A | 178.4° | 180.0° |
| N5 | S | C44 | H44B | 58.4° | 60.0° |
| S | N5 | C43 | H43 | 77.6° | 90.0° |
| S | N5 | C43 | H43A | 42.4° | 30.0° |
| S | N5 | C43 | H43B | 162.4° | 149.9° |
| C43 | N5 | S | O8 | 21.8° | 159.5° |
| C43 | N5 | S | C44 | 90.6° | 84.4° |
| C43 | N5 | S | O7 | 152.2° | 31.6° |
| N5 | C43 | H43 | H43A | 120.0° | 120.0° |
| N5 | C43 | H43 | H43B | 120.0° | 120.0° |
| N5 | C43 | H43A | H43B | 120.0° | 120.0° |
| O8 | S | C44 | O7 | 129.6° | 136.8° |
| O8 | S | C44 | H44 | 52.1° | 171.6° |
| O8 | S | C44 | H44A | 67.9° | 68.4° |
| O8 | S | C44 | H44B | 172.1° | 51.6° |
| S | C44 | H44 | H44A | 120.0° | 120.1° |
| S | C44 | H44 | H44B | 120.0° | 120.0° |
| S | C44 | H44A | H44B | 120.0° | 120.0° |
| O7 | S | C44 | H44 | 178.3° | 51.6° |
| O7 | S | C44 | H44A | 61.7° | 68.4° |
| O7 | S | C44 | H44B | 58.3° | 171.6° |
| C33 | C27 | C29 | C28 | 177.5° | 179.7° |
| C33 | C27 | C28 | O5 | 46.3° | 0.0° |
| C33 | C27 | C28 | N1 | 132.2° | 180.0° |
| C33 | C27 | C29 | H29 | 179.2° | 179.7° |
| C29 | C27 | C28 | O5 | 136.3° | 179.8° |
| C29 | C27 | C28 | N1 | 45.2° | 0.3° |
| C29 | C27 | C33 | H33 | 179.0° | 179.8° |
| C27 | C28 | O5 | N1 | 178.4° | 179.9° |
| C27 | C28 | N1 | C5 | 179.6° | 180.0° |
| C28 | C27 | C33 | H33 | 1.7° | 0.0° |
| C28 | C27 | C29 | H29 | 1.7° | 0.0° |
| C27 | C28 | N1 | HN1 | 0.4° | 0.0° |
| O5 | C28 | N1 | C5 | 1.2° | 0.1° |
| O5 | C28 | N1 | HN1 | 178.8° | 179.9° |
| C28 | N1 | C5 | HN1 | 180.0° | 180.0° |
| C28 | N1 | C5 | C6 | 139.4° | 85.0° |
| C28 | N1 | C5 | C1 | 95.1° | 155.0° |
| C28 | N1 | C5 | H5 | 20.9° | 35.0° |
| N1 | C5 | C6 | C1 | 129.4° | 120.0° |
| N1 | C5 | C6 | H5 | 113.6° | 120.0° |
| N1 | C5 | C1 | H5 | 113.1° | 119.9° |
| N1 | C5 | C6 | O2 | 34.8° | 65.0° |
| N1 | C5 | C1 | O1 | 51.7° | 60.0° |
| N1 | C5 | C1 | C3 | 69.8° | 60.0° |
| N1 | C5 | C6 | H6 | 85.2° | 175.0° |
| N1 | C5 | C6 | H6A | 155.4° | 55.0° |
| N1 | C5 | C1 | H1 | 170.9° | 180.0° |
| C6 | C5 | C1 | H5 | 119.1° | 120.0° |
| C5 | C6 | O2 | H6 | 120.0° | 120.0° |
| C5 | C6 | O2 | H6A | 120.6° | 120.0° |
| C5 | C6 | O2 | C20 | 63.5° | 180.0° |
| C6 | C5 | C1 | O1 | 76.0° | 60.0° |
| C6 | C5 | C1 | C3 | 162.4° | 180.0° |
| C6 | C5 | N1 | HN1 | 40.6° | 95.0° |
| C5 | C6 | H6 | H6A | 120.6° | 120.0° |
| C6 | C5 | C1 | H1 | 43.1° | 60.0° |
| C1 | C5 | C6 | O2 | 164.2° | 55.0° |
| C5 | C1 | O1 | C3 | 124.2° | 120.0° |
| C5 | C1 | O1 | H1 | 116.2° | 120.0° |
| C5 | C1 | C3 | H1 | 116.2° | 120.0° |
| C5 | C1 | C3 | C2 | 151.2° | 176.3° |
| C1 | C5 | N1 | HN1 | 84.9° | 25.0° |
| C1 | C5 | C6 | H6 | 44.2° | 65.0° |
| C1 | C5 | C6 | H6A | 75.2° | 175.0° |
| C5 | C1 | O1 | HO1 | 70.5° | 60.0° |
| C5 | C1 | C3 | H3 | 88.9° | 63.7° |
| C5 | C1 | C3 | H3A | 33.3° | 56.2° |
| C6 | O2 | C20 | C21 | 163.1° | 180.0° |
| O2 | C6 | C5 | H5 | 78.8° | 175.0° |
| O2 | C6 | H6 | H6A | 120.7° | 120.0° |
| C6 | O2 | C20 | H20 | 76.9° | 60.0° |
| C6 | O2 | C20 | H20A | 44.8° | 60.0° |
| O2 | C20 | C21 | H20 | 120.0° | 120.0° |
| O2 | C20 | C21 | H20A | 118.3° | 120.0° |
| O2 | C20 | C21 | C26 | 21.3° | 90.0° |
| O2 | C20 | C21 | C22 | 160.5° | 90.3° |
| C20 | O2 | C6 | H6 | 176.4° | 60.0° |
| C20 | O2 | C6 | H6A | 57.1° | 60.0° |
| O2 | C20 | H20 | H20A | 118.4° | 120.0° |
| C20 | C21 | C26 | C22 | 178.0° | 179.8° |
| C20 | C21 | C26 | C25 | 178.4° | 180.0° |
| C20 | C21 | C22 | C23 | 178.5° | 179.8° |
| C21 | C20 | H20 | H20A | 118.4° | 120.0° |
| C20 | C21 | C26 | H26 | 1.6° | 0.1° |
| C20 | C21 | C22 | H22 | 1.5° | 0.0° |
| C21 | C26 | C25 | H26 | 180.0° | 179.9° |
| C21 | C26 | C25 | F1 | 179.9° | 180.0° |
| C21 | C26 | C25 | C24 | 0.0° | 0.1° |
| C26 | C21 | C22 | C23 | 0.3° | 0.4° |
| C26 | C21 | C20 | H20 | 98.7° | 30.0° |
| C26 | C21 | C20 | H20A | 139.7° | 150.0° |
| C26 | C21 | C22 | H22 | 179.7° | 179.7° |
| C22 | C21 | C26 | C25 | 0.4° | 0.2° |
| C21 | C22 | C23 | C24 | 0.2° | 0.4° |
| C21 | C22 | C23 | F2 | 179.9° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C22 | C21 | C20 | H20 | 79.5° | 149.7° |
| C22 | C21 | C20 | H20A | 42.2° | 29.8° |
| C22 | C21 | C26 | H26 | 179.6° | 179.7° |
| C26 | C25 | F1 | C24 | 179.8° | 179.9° |
| C26 | C25 | C24 | C23 | 0.5° | 0.1° |
| C26 | C25 | C24 | H24 | 179.5° | 179.9° |
| F1 | C25 | C24 | C23 | 179.6° | 180.0° |
| F1 | C25 | C26 | H26 | 0.1° | 0.1° |
| F1 | C25 | C24 | H24 | 0.3° | 0.0° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | F2 | 179.7° | 180.0° |
| C25 | C24 | C23 | C22 | 0.6° | 0.2° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| C24 | C23 | F2 | C22 | 179.7° | 179.8° |
| C24 | C23 | C22 | H22 | 179.8° | 179.7° |
| F2 | C23 | C24 | H24 | 0.3° | 0.0° |
| F2 | C23 | C22 | H22 | 0.1° | 0.1° |
| C22 | C23 | C24 | H24 | 179.4° | 179.8° |
| O1 | C1 | C3 | H1 | 119.4° | 120.0° |
| O1 | C1 | C3 | C2 | 84.5° | 63.8° |
| O1 | C1 | C5 | H5 | 164.8° | 180.0° |
| O1 | C1 | C3 | H3 | 35.5° | 56.2° |
| O1 | C1 | C3 | H3A | 157.7° | 176.2° |
| C1 | C3 | C2 | H3 | 120.0° | 120.0° |
| C1 | C3 | C2 | H3A | 117.9° | 120.0° |
| C1 | C3 | C2 | C7 | 141.4° | 172.7° |
| C1 | C3 | C2 | C4 | 100.8° | 67.3° |
| C3 | C1 | C5 | H5 | 43.3° | 60.0° |
| C3 | C1 | O1 | HO1 | 53.7° | 60.0° |
| C1 | C3 | H3 | H3A | 118.0° | 120.0° |
| C1 | C3 | C2 | H2 | 20.0° | 52.7° |
| C3 | C2 | C7 | C4 | 118.0° | 120.0° |
| C3 | C2 | C7 | H2 | 121.2° | 120.0° |
| C3 | C2 | C4 | H2 | 121.3° | 120.0° |
| C3 | C2 | C4 | O3 | 53.6° | 0.0° |
| C3 | C2 | C4 | N2 | 126.7° | 180.0° |
| C2 | C3 | C1 | H1 | 35.0° | 56.3° |
| C2 | C3 | H3 | H3A | 118.0° | 120.0° |
| C3 | C2 | C7 | H7 | 96.1° | 64.9° |
| C3 | C2 | C7 | H7A | 23.9° | 175.1° |
| C3 | C2 | C7 | H7B | 144.0° | 55.1° |
| C7 | C2 | C4 | H2 | 121.3° | 119.9° |
| C7 | C2 | C4 | O3 | 63.8° | 120.0° |
| C7 | C2 | C4 | N2 | 115.9° | 60.0° |
| C7 | C2 | C3 | H3 | 21.4° | 52.7° |
| C7 | C2 | C3 | H3A | 100.8° | 67.3° |
| C2 | C7 | H7 | H7A | 120.0° | 120.0° |
| C2 | C7 | H7 | H7B | 120.0° | 120.0° |
| C2 | C7 | H7A | H7B | 120.0° | 120.0° |
| C2 | C4 | O3 | N2 | 179.7° | 180.0° |
| C2 | C4 | N2 | C8 | 177.4° | 180.0° |
| C4 | C2 | C3 | H3 | 139.2° | 172.7° |
| C4 | C2 | C3 | H3A | 17.1° | 52.7° |
| C4 | C2 | C7 | H7 | 145.9° | 55.1° |
| C4 | C2 | C7 | H7A | 94.1° | 64.9° |
| C4 | C2 | C7 | H7B | 26.0° | 175.1° |
| C2 | C4 | N2 | HN2 | 2.6° | 0.0° |
| O3 | C4 | N2 | C8 | 2.2° | 0.0° |
| O3 | C4 | C2 | H2 | 174.9° | 120.0° |
| O3 | C4 | N2 | HN2 | 177.8° | 180.0° |
| C4 | N2 | C8 | HN2 | 180.0° | 180.0° |
| C4 | N2 | C8 | C10 | 172.8° | 85.0° |
| C4 | N2 | C8 | C9 | 53.7° | 155.0° |
| N2 | C4 | C2 | H2 | 5.5° | 60.0° |
| C4 | N2 | C8 | H8 | 70.1° | 35.0° |
| N2 | C8 | C10 | C9 | 119.5° | 120.0° |
| N2 | C8 | C10 | H8 | 116.7° | 120.0° |
| N2 | C8 | C9 | H8 | 116.9° | 120.0° |
| N2 | C8 | C10 | C12 | 116.4° | 63.8° |
| N2 | C8 | C10 | C11 | 27.4° | 56.1° |
| N2 | C8 | C9 | O4 | 36.9° | 18.7° |
| N2 | C8 | C9 | N3 | 151.0° | 161.4° |
| N2 | C8 | C10 | H10 | 135.1° | 176.2° |
| C10 | C8 | C9 | H8 | 117.4° | 120.0° |
| C8 | C10 | C12 | C11 | 144.7° | 120.0° |
| C8 | C10 | C12 | H10 | 106.2° | 120.0° |
| C8 | C10 | C11 | H10 | 105.9° | 120.1° |
| C10 | C8 | C9 | O4 | 88.8° | 101.3° |
| C10 | C8 | C9 | N3 | 83.3° | 78.7° |
| C10 | C8 | N2 | HN2 | 7.2° | 95.0° |
| C8 | C10 | C12 | H12 | 127.2° | 66.3° |
| C8 | C10 | C12 | H12A | 112.8° | 173.6° |
| C8 | C10 | C12 | H12B | 7.2° | 53.7° |
| C8 | C10 | C11 | H11 | 80.0° | 60.0° |
| C8 | C10 | C11 | H11A | 40.0° | 180.0° |
| C8 | C10 | C11 | H11B | 160.0° | 59.9° |
| C9 | C8 | C10 | C12 | 124.1° | 176.2° |
| C9 | C8 | C10 | C11 | 92.1° | 63.8° |
| C8 | C9 | O4 | N3 | 171.4° | 179.9° |
| C8 | C9 | N3 | C13 | 176.3° | 175.0° |
| C9 | C8 | N2 | HN2 | 126.3° | 25.0° |
| C9 | C8 | C10 | H10 | 15.6° | 56.2° |
| C8 | C9 | N3 | HN3 | 3.7° | 5.0° |
| C12 | C10 | C11 | H10 | 109.7° | 119.9° |
| C12 | C10 | C8 | H8 | 0.3° | 56.2° |
| C10 | C12 | H12 | H12A | 120.0° | 120.0° |
| C10 | C12 | H12 | H12B | 120.0° | 120.0° |
| C10 | C12 | H12A | H12B | 120.0° | 119.9° |
| C12 | C10 | C11 | H11 | 64.5° | 180.0° |
| C12 | C10 | C11 | H11A | 175.5° | 60.0° |
| C12 | C10 | C11 | H11B | 55.5° | 60.0° |
| C11 | C10 | C8 | H8 | 144.1° | 176.2° |
| C11 | C10 | C12 | H12 | 17.5° | 53.7° |
| C11 | C10 | C12 | H12A | 102.5° | 66.4° |
| C11 | C10 | C12 | H12B | 137.5° | 173.7° |
| C10 | C11 | H11 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11B | 120.0° | 120.0° |
| C10 | C11 | H11A | H11B | 120.0° | 120.0° |
| O4 | C9 | N3 | C13 | 5.3° | 5.1° |
| O4 | C9 | C8 | H8 | 153.8° | 138.7° |
| O4 | C9 | N3 | HN3 | 174.8° | 174.9° |
| C9 | N3 | C13 | HN3 | 180.0° | 180.0° |
| C9 | N3 | C13 | C14 | 95.1° | 180.0° |
| N3 | C9 | C8 | H8 | 34.1° | 41.3° |
| C9 | N3 | C13 | H13 | 144.9° | 60.0° |
| C9 | N3 | C13 | H13A | 23.4° | 60.0° |
| N3 | C13 | C14 | H13 | 120.0° | 120.0° |
| N3 | C13 | C14 | H13A | 118.5° | 120.0° |
| N3 | C13 | C14 | C19 | 60.5° | 90.0° |
| N3 | C13 | C14 | C15 | 122.3° | 90.3° |
| N3 | C13 | H13 | H13A | 118.6° | 120.0° |
| C13 | C14 | C19 | C15 | 177.2° | 179.7° |
| C13 | C14 | C19 | C18 | 178.8° | 180.0° |
| C13 | C14 | C15 | C16 | 179.4° | 179.8° |
| C14 | C13 | N3 | HN3 | 84.9° | 0.0° |
| C14 | C13 | H13 | H13A | 118.6° | 120.0° |
| C13 | C14 | C19 | H19 | 1.3° | 0.0° |
| C13 | C14 | C15 | H15 | 0.6° | 0.0° |
| C14 | C19 | C18 | H19 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.5° | 0.0° |
| C19 | C14 | C15 | C16 | 2.2° | 0.5° |
| C19 | C14 | C13 | H13 | 59.5° | 30.0° |
| C19 | C14 | C13 | H13A | 179.0° | 150.0° |
| C14 | C19 | C18 | H18 | 179.6° | 180.0° |
| C19 | C14 | C15 | H15 | 177.8° | 179.8° |
| C15 | C14 | C19 | C18 | 1.6° | 0.3° |
| C14 | C15 | C16 | C17 | 0.7° | 0.4° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C15 | C14 | C13 | H13 | 117.7° | 149.7° |
| C15 | C14 | C13 | H13A | 3.8° | 29.7° |
| C15 | C14 | C19 | H19 | 178.4° | 179.7° |
| C14 | C15 | C16 | H16 | 179.3° | 179.7° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 1.9° | 0.1° |
| C19 | C18 | C17 | H17 | 178.1° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 1.3° | 0.1° |
| C17 | C18 | C19 | H19 | 179.5° | 180.0° |
| C18 | C17 | C16 | H16 | 178.7° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.8° |
| C16 | C17 | C18 | H18 | 178.1° | 180.0° |
| C17 | C16 | C15 | H15 | 179.2° | 179.8° |
| C15 | C16 | C17 | H17 | 178.7° | 179.8° |
| HN4 | N4 | C35 | H35 | 168.9° | 144.9° |
| H35 | C35 | C37 | H37 | 123.2° | 60.0° |
| H35 | C35 | C37 | H37A | 116.8° | 60.1° |
| H35 | C35 | C37 | H37B | 3.2° | 180.0° |
| H42 | C42 | C41 | H41 | 0.4° | 0.0° |
| H41 | C41 | C40 | H40 | 1.0° | 0.0° |
| H40 | C40 | C39 | H39 | 0.7° | 0.0° |
| H39 | C39 | C38 | H38 | 0.2° | 0.1° |
| H37 | C37 | H37A | H37B | 120.0° | 120.0° |
| H44 | C44 | H44A | H44B | 120.0° | 120.0° |
| H43 | C43 | H43A | H43B | 120.0° | 120.1° |
| HN1 | N1 | C5 | H5 | 159.1° | 145.0° |
| H5 | C5 | C6 | H6 | 161.2° | 55.0° |
| H5 | C5 | C6 | H6A | 41.9° | 65.0° |
| H5 | C5 | C1 | H1 | 76.0° | 60.0° |
| H1 | C1 | O1 | HO1 | 173.3° | 180.0° |
| H1 | C1 | C3 | H3 | 154.9° | 176.3° |
| H1 | C1 | C3 | H3A | 82.9° | 63.8° |
| H3 | C3 | C2 | H2 | 99.9° | 67.3° |
| H3A | C3 | C2 | H2 | 137.9° | 172.7° |
| H2 | C2 | C7 | H7 | 25.1° | 175.0° |
| H2 | C2 | C7 | H7A | 145.1° | 55.0° |
| H2 | C2 | C7 | H7B | 94.8° | 65.0° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| HN2 | N2 | C8 | H8 | 109.9° | 145.0° |
| H8 | C8 | C10 | H10 | 108.3° | 63.8° |
| H10 | C10 | C12 | H12 | 126.6° | 173.7° |
| H10 | C10 | C12 | H12A | 6.6° | 53.6° |
| H10 | C10 | C12 | H12B | 113.4° | 66.3° |
| H10 | C10 | C11 | H11 | 174.1° | 60.1° |
| H10 | C10 | C11 | H11A | 65.9° | 59.9° |
| H10 | C10 | C11 | H11B | 54.1° | 180.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| HN3 | N3 | C13 | H13 | 35.1° | 120.0° |
| HN3 | N3 | C13 | H13A | 156.6° | 120.0° |
| H19 | C19 | C18 | H18 | 0.5° | 0.0° |
| H18 | C18 | C17 | H17 | 1.9° | 0.0° |
| H17 | C17 | C16 | H16 | 1.3° | 0.0° |
| H16 | C16 | C15 | H15 | 0.7° | 0.0° |
