586
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | O6 | doub | 1.22Å | 1.22Å | |
| C30 | C34 | sing | 1.48Å | 1.49Å | |
| C34 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | C35 | sing | 1.47Å | 1.45Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.50Å | |
| C35 | C37 | sing | 1.53Å | 1.54Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C42 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C36 | C38 | sing | 1.38Å | 1.40Å | Aromatic |
| C42 | C41 | sing | 1.38Å | 1.40Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C41 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C40 | C39 | sing | 1.38Å | 1.40Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C38 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
| 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 | C30 | doub | 1.40Å | 1.38Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.37Å | Aromatic |
| C32 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| N5 | C32 | sing | 1.40Å | 1.42Å | |
| C33 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C43 | N5 | sing | 1.47Å | 1.47Å | |
| N5 | S | sing | 1.66Å | 1.55Å | |
| O8 | S | doub | 1.42Å | 1.43Å | |
| S | C44 | sing | 1.81Å | 1.68Å | |
| S | O7 | doub | 1.42Å | 1.43Å | |
| 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 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C27 | C29 | doub | 1.39Å | 1.38Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | sing | 1.48Å | 1.50Å | |
| O5 | C28 | doub | 1.22Å | 1.22Å | |
| C28 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C5 | sing | 1.47Å | 1.44Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C1 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O2 | sing | 1.43Å | 1.43Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C21 | O2 | sing | 1.36Å | 1.39Å | |
| C22 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | F54 | sing | 1.35Å | 1.34Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| F55 | C23 | sing | 1.35Å | 1.33Å | |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C3 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| O9 | C2 | sing | 1.43Å | 1.44Å | |
| C4 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C45 | O9 | sing | 1.43Å | 1.42Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å | |
| C45 | H45B | sing | 1.09Å | 1.10Å | |
| O3 | C4 | doub | 1.21Å | 1.24Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| C8 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| 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 | |
| O4 | C9 | doub | 1.21Å | 1.24Å | |
| N3 | C9 | sing | 1.35Å | 1.35Å | |
| C13 | N3 | sing | 1.47Å | 1.45Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C19 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| 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 | C30 | 117.6° | 120.0° |
| O6 | C34 | N4 | 123.1° | 120.0° |
| C30 | C34 | N4 | 119.3° | 120.0° |
| C34 | C30 | C31 | 121.1° | 120.0° |
| C34 | C30 | C29 | 118.5° | 120.1° |
| C34 | N4 | C35 | 123.7° | 120.0° |
| C34 | N4 | HN4 | 118.1° | 120.1° |
| C35 | N4 | HN4 | 118.1° | 119.9° |
| N4 | C35 | C36 | 109.1° | 109.5° |
| N4 | C35 | C37 | 109.8° | 109.5° |
| N4 | C35 | H35 | 109.9° | 109.5° |
| C36 | C35 | C37 | 110.6° | 109.5° |
| C36 | C35 | H35 | 109.1° | 109.4° |
| C35 | C36 | C42 | 121.4° | 120.0° |
| C35 | C36 | C38 | 119.8° | 120.1° |
| C37 | C35 | H35 | 108.4° | 109.5° |
| C35 | C37 | H37 | 109.5° | 109.4° |
| C35 | C37 | H37A | 109.4° | 109.5° |
| C35 | C37 | H37B | 109.5° | 109.5° |
| C42 | C36 | C38 | 118.9° | 120.0° |
| C36 | C42 | C41 | 120.5° | 120.0° |
| C36 | C42 | H42 | 119.7° | 120.1° |
| C36 | C38 | C39 | 120.8° | 120.0° |
| C36 | C38 | H38 | 119.6° | 119.9° |
| C41 | C42 | H42 | 119.7° | 120.0° |
| C42 | C41 | C40 | 120.3° | 120.0° |
| C42 | C41 | H41 | 119.9° | 120.0° |
| C40 | C41 | H41 | 119.8° | 120.0° |
| C41 | C40 | C39 | 119.6° | 120.0° |
| C41 | C40 | H40 | 120.2° | 120.0° |
| C39 | C40 | H40 | 120.2° | 120.0° |
| C40 | C39 | C38 | 119.9° | 120.0° |
| C40 | C39 | H39 | 120.1° | 120.0° |
| C38 | C39 | H39 | 120.1° | 119.9° |
| C39 | C38 | H38 | 119.6° | 120.1° |
| H37 | C37 | H37A | 109.5° | 109.5° |
| H37 | C37 | H37B | 109.5° | 109.5° |
| H37A | C37 | H37B | 109.5° | 109.5° |
| C31 | C30 | C29 | 120.5° | 119.9° |
| C30 | C31 | C32 | 120.8° | 120.1° |
| C30 | C31 | H31 | 119.6° | 120.0° |
| C30 | C29 | C27 | 119.8° | 119.9° |
| C30 | C29 | H29 | 120.1° | 120.0° |
| C32 | C31 | H31 | 119.6° | 119.9° |
| C31 | C32 | N5 | 121.7° | 119.9° |
| C31 | C32 | C33 | 118.5° | 120.2° |
| N5 | C32 | C33 | 119.8° | 119.9° |
| C32 | N5 | C43 | 118.2° | 120.0° |
| C32 | N5 | S | 123.3° | 120.0° |
| C32 | C33 | C27 | 120.1° | 120.0° |
| C32 | C33 | H33 | 120.0° | 120.0° |
| C43 | N5 | S | 118.5° | 120.0° |
| N5 | C43 | H43 | 109.5° | 109.4° |
| N5 | C43 | H43A | 109.5° | 109.5° |
| N5 | C43 | H43B | 109.5° | 109.5° |
| N5 | S | O8 | 108.0° | 104.3° |
| N5 | S | C44 | 109.9° | 104.5° |
| N5 | S | O7 | 112.9° | 104.3° |
| O8 | S | C44 | 108.6° | 110.5° |
| O8 | S | O7 | 110.7° | 121.0° |
| C44 | S | O7 | 106.6° | 110.6° |
| S | C44 | H44 | 109.5° | 109.5° |
| S | C44 | H44A | 109.5° | 109.4° |
| S | C44 | H44B | 109.4° | 109.5° |
| H44 | C44 | H44A | 109.5° | 109.4° |
| H44 | C44 | H44B | 109.4° | 109.5° |
| H44A | C44 | H44B | 109.5° | 109.5° |
| H43 | C43 | H43A | 109.4° | 109.5° |
| H43 | C43 | H43B | 109.4° | 109.5° |
| H43A | C43 | H43B | 109.5° | 109.5° |
| C27 | C33 | H33 | 120.0° | 119.9° |
| C33 | C27 | C29 | 120.4° | 119.9° |
| C33 | C27 | C28 | 124.0° | 120.0° |
| C27 | C29 | H29 | 120.1° | 120.1° |
| C29 | C27 | C28 | 115.6° | 120.0° |
| C27 | C28 | O5 | 118.2° | 120.0° |
| C27 | C28 | N1 | 117.9° | 120.0° |
| O5 | C28 | N1 | 123.9° | 120.0° |
| C28 | N1 | C5 | 124.0° | 120.0° |
| C28 | N1 | HN1 | 118.0° | 120.0° |
| C5 | N1 | HN1 | 118.0° | 119.9° |
| N1 | C5 | C1 | 114.5° | 109.5° |
| N1 | C5 | C6 | 110.6° | 109.4° |
| N1 | C5 | H5 | 105.2° | 109.4° |
| C1 | C5 | C6 | 109.6° | 109.5° |
| C1 | C5 | H5 | 106.2° | 109.5° |
| C5 | C1 | C3 | 110.7° | 109.5° |
| C5 | C1 | O1 | 108.8° | 109.5° |
| C5 | C1 | H1 | 109.3° | 109.4° |
| C6 | C5 | H5 | 110.5° | 109.5° |
| C5 | C6 | O2 | 114.5° | 109.5° |
| C5 | C6 | H6 | 107.8° | 109.4° |
| C5 | C6 | H6A | 106.7° | 109.5° |
| O2 | C6 | H6 | 107.8° | 109.5° |
| O2 | C6 | H6A | 106.7° | 109.5° |
| C6 | O2 | C21 | 120.3° | 117.0° |
| H6 | C6 | H6A | 113.5° | 109.5° |
| O2 | C21 | C22 | 121.5° | 120.0° |
| O2 | C21 | C26 | 119.1° | 120.0° |
| C22 | C21 | C26 | 119.4° | 119.9° |
| C21 | C22 | C23 | 120.2° | 120.0° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| C21 | C26 | C25 | 119.7° | 120.0° |
| C21 | C26 | H26 | 120.1° | 120.0° |
| C25 | C26 | H26 | 120.2° | 120.0° |
| C26 | C25 | C24 | 121.2° | 120.0° |
| C26 | C25 | F54 | 119.2° | 120.0° |
| C24 | C25 | F54 | 119.6° | 120.0° |
| C25 | C24 | C23 | 119.2° | 120.1° |
| C25 | C24 | H24 | 120.4° | 120.0° |
| C23 | C24 | H24 | 120.4° | 119.9° |
| C24 | C23 | F55 | 119.1° | 120.0° |
| C24 | C23 | C22 | 120.2° | 120.0° |
| F55 | C23 | C22 | 120.6° | 120.0° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C3 | C1 | O1 | 110.2° | 109.5° |
| C3 | C1 | H1 | 107.9° | 109.5° |
| C1 | C3 | C2 | 114.4° | 109.5° |
| C1 | C3 | H3 | 107.9° | 109.5° |
| C1 | C3 | H3A | 106.7° | 109.5° |
| O1 | C1 | H1 | 109.9° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C3 | H3 | 107.9° | 109.4° |
| C2 | C3 | H3A | 106.7° | 109.5° |
| C3 | C2 | O9 | 107.9° | 109.5° |
| C3 | C2 | C4 | 109.6° | 109.5° |
| C3 | C2 | H2 | 110.3° | 109.5° |
| H3 | C3 | H3A | 113.4° | 109.5° |
| O9 | C2 | C4 | 108.9° | 109.5° |
| O9 | C2 | H2 | 110.8° | 109.5° |
| C2 | O9 | C45 | 113.6° | 114.0° |
| C4 | C2 | H2 | 109.3° | 109.5° |
| C2 | C4 | O3 | 120.5° | 120.0° |
| C2 | C4 | N2 | 115.0° | 120.0° |
| O9 | C45 | H45 | 109.5° | 109.5° |
| O9 | C45 | H45A | 109.5° | 109.5° |
| O9 | C45 | H45B | 109.4° | 109.5° |
| H45 | C45 | H45A | 109.5° | 109.5° |
| H45 | C45 | H45B | 109.5° | 109.5° |
| H45A | C45 | H45B | 109.5° | 109.4° |
| O3 | C4 | N2 | 124.5° | 120.0° |
| C4 | N2 | C8 | 120.9° | 120.0° |
| C4 | N2 | HN2 | 119.5° | 120.0° |
| C8 | N2 | HN2 | 119.6° | 120.0° |
| N2 | C8 | C9 | 109.5° | 109.4° |
| N2 | C8 | C10 | 112.3° | 109.5° |
| N2 | C8 | H8 | 108.1° | 109.5° |
| C9 | C8 | C10 | 111.3° | 109.5° |
| C9 | C8 | H8 | 109.2° | 109.4° |
| C8 | C9 | O4 | 121.1° | 120.0° |
| C8 | C9 | N3 | 115.7° | 120.0° |
| C10 | C8 | H8 | 106.3° | 109.5° |
| C8 | C10 | C11 | 112.3° | 109.5° |
| C8 | C10 | C12 | 111.8° | 109.4° |
| C8 | C10 | H10 | 105.9° | 109.5° |
| C11 | C10 | C12 | 109.6° | 109.5° |
| C11 | C10 | H10 | 108.3° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H11A | 109.4° | 109.5° |
| C10 | C11 | H11B | 109.5° | 109.5° |
| C12 | C10 | H10 | 108.8° | 109.5° |
| C10 | C12 | H12 | 109.5° | 109.5° |
| C10 | C12 | H12A | 109.4° | 109.5° |
| C10 | C12 | H12B | 109.4° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| H12 | C12 | H12B | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.4° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H11 | C11 | H11B | 109.4° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| O4 | C9 | N3 | 123.3° | 120.0° |
| C9 | N3 | C13 | 122.3° | 120.0° |
| C9 | N3 | HN3 | 118.8° | 120.0° |
| C13 | N3 | HN3 | 118.8° | 120.0° |
| N3 | C13 | C14 | 110.2° | 109.4° |
| N3 | C13 | H13 | 109.2° | 109.4° |
| N3 | C13 | H13A | 109.1° | 109.4° |
| C14 | C13 | H13 | 109.2° | 109.5° |
| C14 | C13 | H13A | 109.1° | 109.5° |
| C13 | C14 | C19 | 119.3° | 120.0° |
| C13 | C14 | C15 | 121.0° | 120.0° |
| H13 | C13 | H13A | 110.0° | 109.5° |
| C19 | C14 | C15 | 119.7° | 120.0° |
| C14 | C19 | C18 | 120.3° | 120.0° |
| C14 | C19 | H19 | 119.8° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C19 | C18 | C17 | 119.5° | 120.0° |
| C19 | C18 | H18 | 120.3° | 120.1° |
| C17 | C18 | H18 | 120.2° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.0° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C34 | C30 | N4 | 180.0° | 179.7° |
| O6 | C34 | N4 | C35 | 0.4° | 0.0° |
| O6 | C34 | N4 | HN4 | 179.6° | 180.0° |
| O6 | C34 | C30 | C31 | 41.3° | 0.0° |
| O6 | C34 | C30 | C29 | 139.1° | 179.7° |
| C30 | C34 | N4 | C35 | 179.6° | 179.8° |
| C30 | C34 | N4 | HN4 | 0.4° | 0.3° |
| C34 | C30 | C31 | C29 | 179.6° | 179.8° |
| C34 | C30 | C31 | C32 | 179.7° | 180.0° |
| C34 | C30 | C31 | H31 | 0.4° | 0.0° |
| C34 | C30 | C29 | C27 | 179.6° | 179.8° |
| C34 | C30 | C29 | H29 | 0.4° | 0.0° |
| C34 | N4 | C35 | HN4 | 180.0° | 180.0° |
| C34 | N4 | C35 | C36 | 110.2° | 155.0° |
| C34 | N4 | C35 | C37 | 128.5° | 85.0° |
| C34 | N4 | C35 | H35 | 9.4° | 35.0° |
| N4 | C34 | C30 | C31 | 138.7° | 179.7° |
| N4 | C34 | C30 | C29 | 41.0° | 0.5° |
| N4 | C35 | C36 | C37 | 120.8° | 120.0° |
| N4 | C35 | C36 | H35 | 120.1° | 120.0° |
| N4 | C35 | C37 | H35 | 120.1° | 120.0° |
| N4 | C35 | C36 | C42 | 57.6° | 40.3° |
| N4 | C35 | C36 | C38 | 122.8° | 140.0° |
| N4 | C35 | C37 | H37 | 146.8° | 60.0° |
| N4 | C35 | C37 | H37A | 26.8° | 180.0° |
| N4 | C35 | C37 | H37B | 93.2° | 60.0° |
| HN4 | N4 | C35 | C36 | 69.9° | 25.1° |
| HN4 | N4 | C35 | C37 | 51.5° | 95.0° |
| HN4 | N4 | C35 | H35 | 170.6° | 145.0° |
| C36 | C35 | C37 | H35 | 119.5° | 119.9° |
| C35 | C36 | C42 | C38 | 179.7° | 179.7° |
| C35 | C36 | C42 | C41 | 179.8° | 180.0° |
| C35 | C36 | C42 | H42 | 0.2° | 0.1° |
| C35 | C36 | C38 | C39 | 179.8° | 179.8° |
| C35 | C36 | C38 | H38 | 0.2° | 0.0° |
| C36 | C35 | C37 | H37 | 26.4° | 180.0° |
| C36 | C35 | C37 | H37A | 93.5° | 60.0° |
| C36 | C35 | C37 | H37B | 146.4° | 60.0° |
| C37 | C35 | C36 | C42 | 63.2° | 79.7° |
| C37 | C35 | C36 | C38 | 116.4° | 100.0° |
| C35 | C37 | H37 | H37A | 120.0° | 120.0° |
| C35 | C37 | H37 | H37B | 120.0° | 120.0° |
| C35 | C37 | H37A | H37B | 120.0° | 120.0° |
| H35 | C35 | C36 | C42 | 177.6° | 160.3° |
| H35 | C35 | C36 | C38 | 2.7° | 20.0° |
| H35 | C35 | C37 | H37 | 93.1° | 60.0° |
| H35 | C35 | C37 | H37A | 146.9° | 60.0° |
| H35 | C35 | C37 | H37B | 26.9° | 180.0° |
| C36 | C42 | C41 | H42 | 180.0° | 179.9° |
| C36 | C42 | C41 | C40 | 0.5° | 0.0° |
| C36 | C42 | C41 | H41 | 179.5° | 179.9° |
| C42 | C36 | C38 | C39 | 0.5° | 0.5° |
| C42 | C36 | C38 | H38 | 179.5° | 179.7° |
| C38 | C36 | C42 | C41 | 0.5° | 0.3° |
| C38 | C36 | C42 | H42 | 179.5° | 179.8° |
| C36 | C38 | C39 | C40 | 0.3° | 0.4° |
| C36 | C38 | C39 | H38 | 180.0° | 179.8° |
| C36 | C38 | C39 | H39 | 179.6° | 179.8° |
| C42 | C41 | C40 | H41 | 180.0° | 180.0° |
| C42 | C41 | C40 | C39 | 0.3° | 0.0° |
| C42 | C41 | C40 | H40 | 179.7° | 180.0° |
| H42 | C42 | C41 | C40 | 179.6° | 180.0° |
| H42 | C42 | C41 | H41 | 0.4° | 0.0° |
| C41 | C40 | C39 | H40 | 180.0° | 180.0° |
| C41 | C40 | C39 | C38 | 0.3° | 0.2° |
| C41 | C40 | C39 | H39 | 179.7° | 180.0° |
| H41 | C41 | C40 | C39 | 179.7° | 180.0° |
| H41 | C41 | C40 | H40 | 0.3° | 0.0° |
| C40 | C39 | C38 | H39 | 180.0° | 179.8° |
| C40 | C39 | C38 | H38 | 179.6° | 179.7° |
| H40 | C40 | C39 | C38 | 179.7° | 179.8° |
| H40 | C40 | C39 | H39 | 0.3° | 0.0° |
| H39 | C39 | C38 | H38 | 0.4° | 0.0° |
| H37 | C37 | H37A | H37B | 120.0° | 120.1° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | N5 | 179.7° | 180.0° |
| C30 | C31 | C32 | C33 | 0.8° | 0.0° |
| C31 | C30 | C29 | C27 | 0.0° | 0.5° |
| C31 | C30 | C29 | H29 | 179.9° | 179.7° |
| C29 | C30 | C31 | C32 | 0.1° | 0.2° |
| C29 | C30 | C31 | H31 | 180.0° | 179.8° |
| C30 | C29 | C27 | C33 | 1.0° | 0.5° |
| C30 | C29 | C27 | H29 | 180.0° | 179.8° |
| C30 | C29 | C27 | C28 | 179.2° | 179.7° |
| C31 | C32 | N5 | C33 | 179.5° | 180.0° |
| C31 | C32 | N5 | C43 | 152.2° | 57.4° |
| C31 | C32 | N5 | S | 27.4° | 122.7° |
| C31 | C32 | C33 | C27 | 1.7° | 0.0° |
| C31 | C32 | C33 | H33 | 178.4° | 180.0° |
| H31 | C31 | C32 | N5 | 0.3° | 0.0° |
| H31 | C31 | C32 | C33 | 179.2° | 180.0° |
| C32 | N5 | C43 | S | 179.6° | 179.9° |
| C32 | N5 | S | O8 | 152.4° | 20.9° |
| C32 | N5 | S | C44 | 89.3° | 95.2° |
| C32 | N5 | S | O7 | 29.6° | 148.7° |
| C32 | N5 | C43 | H43 | 30.4° | 90.0° |
| C32 | N5 | C43 | H43A | 89.6° | 150.0° |
| C32 | N5 | C43 | H43B | 150.4° | 29.9° |
| N5 | C32 | C33 | C27 | 178.8° | 180.0° |
| N5 | C32 | C33 | H33 | 1.2° | 0.1° |
| C33 | C32 | N5 | C43 | 27.4° | 122.6° |
| C33 | C32 | N5 | S | 153.1° | 57.3° |
| C32 | C33 | C27 | H33 | 180.0° | 180.0° |
| C32 | C33 | C27 | C29 | 1.8° | 0.2° |
| C32 | C33 | C27 | C28 | 179.9° | 179.9° |
| C43 | N5 | S | O8 | 28.1° | 159.2° |
| C43 | N5 | S | C44 | 90.2° | 84.7° |
| C43 | N5 | S | O7 | 150.9° | 31.4° |
| N5 | C43 | H43 | H43A | 120.0° | 120.0° |
| N5 | C43 | H43 | H43B | 120.0° | 120.0° |
| N5 | C43 | H43A | H43B | 120.0° | 120.0° |
| N5 | S | O8 | C44 | 119.1° | 111.7° |
| N5 | S | O8 | O7 | 124.1° | 116.7° |
| N5 | S | C44 | O7 | 122.7° | 111.6° |
| N5 | S | C44 | H44 | 89.7° | 60.1° |
| N5 | S | C44 | H44A | 150.2° | 180.0° |
| N5 | S | C44 | H44B | 30.2° | 60.0° |
| S | N5 | C43 | H43 | 149.1° | 90.1° |
| S | N5 | C43 | H43A | 90.9° | 30.0° |
| S | N5 | C43 | H43B | 29.2° | 150.0° |
| O8 | S | C44 | O7 | 119.4° | 136.8° |
| O8 | S | C44 | H44 | 28.2° | 171.7° |
| O8 | S | C44 | H44A | 91.8° | 68.4° |
| O8 | S | C44 | H44B | 148.2° | 51.6° |
| S | C44 | H44 | H44A | 120.0° | 119.9° |
| S | C44 | H44 | H44B | 120.0° | 120.1° |
| S | C44 | H44A | H44B | 120.0° | 120.0° |
| O7 | S | C44 | H44 | 147.6° | 51.6° |
| O7 | S | C44 | H44A | 27.5° | 68.4° |
| O7 | S | C44 | H44B | 92.5° | 171.6° |
| H44 | C44 | H44A | H44B | 120.0° | 120.0° |
| H43 | C43 | H43A | H43B | 120.0° | 120.0° |
| C33 | C27 | C29 | C28 | 178.2° | 179.8° |
| C33 | C27 | C29 | H29 | 179.0° | 179.7° |
| C33 | C27 | C28 | O5 | 45.0° | 0.1° |
| C33 | C27 | C28 | N1 | 137.7° | 180.0° |
| H33 | C33 | C27 | C29 | 178.2° | 179.8° |
| H33 | C33 | C27 | C28 | 0.2° | 0.0° |
| C29 | C27 | C28 | O5 | 133.2° | 179.8° |
| C29 | C27 | C28 | N1 | 44.2° | 0.2° |
| H29 | C29 | C27 | C28 | 0.8° | 0.1° |
| C27 | C28 | O5 | N1 | 177.2° | 179.9° |
| C27 | C28 | N1 | C5 | 178.0° | 180.0° |
| C27 | C28 | N1 | HN1 | 2.0° | 0.1° |
| O5 | C28 | N1 | C5 | 0.8° | 0.1° |
| O5 | C28 | N1 | HN1 | 179.2° | 180.0° |
| C28 | N1 | C5 | HN1 | 180.0° | 179.9° |
| C28 | N1 | C5 | C1 | 98.7° | 155.0° |
| C28 | N1 | C5 | C6 | 136.8° | 85.0° |
| C28 | N1 | C5 | H5 | 17.5° | 35.0° |
| N1 | C5 | C1 | C6 | 125.0° | 120.0° |
| N1 | C5 | C1 | H5 | 115.6° | 120.0° |
| N1 | C5 | C6 | H5 | 116.0° | 119.9° |
| N1 | C5 | C6 | O2 | 19.7° | 65.0° |
| N1 | C5 | C6 | H6 | 100.3° | 175.0° |
| N1 | C5 | C6 | H6A | 137.4° | 55.0° |
| N1 | C5 | C1 | C3 | 64.4° | 60.0° |
| N1 | C5 | C1 | O1 | 56.9° | 60.0° |
| N1 | C5 | C1 | H1 | 176.9° | 180.0° |
| HN1 | N1 | C5 | C1 | 81.3° | 25.0° |
| HN1 | N1 | C5 | C6 | 43.2° | 95.1° |
| HN1 | N1 | C5 | H5 | 162.5° | 145.0° |
| C1 | C5 | C6 | H5 | 116.8° | 120.1° |
| C1 | C5 | C6 | O2 | 146.9° | 55.0° |
| C1 | C5 | C6 | H6 | 26.9° | 65.0° |
| C1 | C5 | C6 | H6A | 95.4° | 175.0° |
| C5 | C1 | C3 | O1 | 120.5° | 120.0° |
| C5 | C1 | C3 | H1 | 119.6° | 119.9° |
| C5 | C1 | O1 | H1 | 119.6° | 120.0° |
| C5 | C1 | O1 | HO1 | 124.5° | 60.0° |
| C5 | C1 | C3 | C2 | 147.0° | 176.5° |
| C5 | C1 | C3 | H3 | 93.0° | 63.5° |
| C5 | C1 | C3 | H3A | 29.2° | 56.5° |
| C5 | C6 | O2 | H6 | 120.0° | 120.0° |
| C5 | C6 | O2 | H6A | 117.7° | 120.0° |
| C5 | C6 | H6 | H6A | 117.9° | 120.0° |
| C5 | C6 | O2 | C21 | 68.2° | 180.0° |
| C6 | C5 | C1 | C3 | 170.6° | 180.0° |
| C6 | C5 | C1 | O1 | 68.1° | 60.0° |
| C6 | C5 | C1 | H1 | 51.8° | 60.0° |
| H5 | C5 | C6 | O2 | 96.4° | 175.0° |
| H5 | C5 | C6 | H6 | 143.6° | 55.0° |
| H5 | C5 | C6 | H6A | 21.4° | 65.0° |
| H5 | C5 | C1 | C3 | 51.2° | 59.9° |
| H5 | C5 | C1 | O1 | 172.5° | 180.0° |
| H5 | C5 | C1 | H1 | 67.5° | 60.0° |
| O2 | C6 | H6 | H6A | 117.9° | 120.0° |
| C6 | O2 | C21 | C22 | 11.0° | 0.3° |
| C6 | O2 | C21 | C26 | 168.4° | 180.0° |
| H6 | C6 | O2 | C21 | 171.8° | 60.0° |
| H6A | C6 | O2 | C21 | 49.5° | 60.0° |
| O2 | C21 | C22 | C26 | 179.4° | 179.7° |
| O2 | C21 | C26 | C25 | 178.6° | 180.0° |
| O2 | C21 | C26 | H26 | 1.4° | 0.1° |
| O2 | C21 | C22 | C23 | 178.6° | 179.8° |
| O2 | C21 | C22 | H22 | 1.4° | 0.3° |
| C22 | C21 | C26 | C25 | 0.8° | 0.3° |
| C22 | C21 | C26 | H26 | 179.2° | 179.8° |
| C21 | C22 | C23 | C24 | 0.2° | 0.5° |
| C21 | C22 | C23 | F55 | 179.7° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 179.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.9° |
| C21 | C26 | C25 | C24 | 0.2° | 0.0° |
| C21 | C26 | C25 | F54 | 179.8° | 180.0° |
| C26 | C21 | C22 | C23 | 0.8° | 0.5° |
| C26 | C21 | C22 | H22 | 179.2° | 180.0° |
| C26 | C25 | C24 | F54 | 179.6° | 179.9° |
| C26 | C25 | C24 | C23 | 1.2° | 0.1° |
| C26 | C25 | C24 | H24 | 178.8° | 180.0° |
| H26 | C26 | C25 | C24 | 179.8° | 180.0° |
| H26 | C26 | C25 | F54 | 0.2° | 0.1° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | F55 | 178.7° | 180.0° |
| C25 | C24 | C23 | C22 | 1.2° | 0.3° |
| F54 | C25 | C24 | C23 | 179.2° | 180.0° |
| F54 | C25 | C24 | H24 | 0.8° | 0.0° |
| C24 | C23 | F55 | C22 | 179.9° | 179.7° |
| C24 | C23 | C22 | H22 | 179.7° | 180.0° |
| H24 | C24 | C23 | F55 | 1.3° | 0.0° |
| H24 | C24 | C23 | C22 | 178.8° | 179.7° |
| F55 | C23 | C22 | H22 | 0.3° | 0.3° |
| C3 | C1 | O1 | H1 | 118.8° | 120.0° |
| C3 | C1 | O1 | HO1 | 2.9° | 60.0° |
| C1 | C3 | C2 | H3 | 120.0° | 120.0° |
| C1 | C3 | C2 | H3A | 117.8° | 120.0° |
| C1 | C3 | H3 | H3A | 118.0° | 120.0° |
| C1 | C3 | C2 | O9 | 149.3° | 172.7° |
| C1 | C3 | C2 | C4 | 92.2° | 67.2° |
| C1 | C3 | C2 | H2 | 28.1° | 52.8° |
| O1 | C1 | C3 | C2 | 92.5° | 63.5° |
| O1 | C1 | C3 | H3 | 27.5° | 56.5° |
| O1 | C1 | C3 | H3A | 149.7° | 176.5° |
| H1 | C1 | O1 | HO1 | 115.9° | 179.9° |
| H1 | C1 | C3 | C2 | 27.4° | 56.6° |
| H1 | C1 | C3 | H3 | 147.5° | 176.6° |
| H1 | C1 | C3 | H3A | 90.4° | 63.4° |
| C2 | C3 | H3 | H3A | 118.0° | 120.0° |
| C3 | C2 | O9 | C4 | 118.9° | 120.0° |
| C3 | C2 | O9 | H2 | 120.8° | 120.0° |
| C3 | C2 | C4 | H2 | 120.9° | 120.0° |
| C3 | C2 | O9 | C45 | 172.4° | 87.1° |
| C3 | C2 | C4 | O3 | 55.8° | 107.0° |
| C3 | C2 | C4 | N2 | 125.2° | 72.9° |
| H3 | C3 | C2 | O9 | 29.3° | 52.8° |
| H3 | C3 | C2 | C4 | 147.8° | 172.8° |
| H3 | C3 | C2 | H2 | 91.9° | 67.2° |
| H3A | C3 | C2 | O9 | 92.9° | 67.2° |
| H3A | C3 | C2 | C4 | 25.6° | 52.8° |
| H3A | C3 | C2 | H2 | 145.9° | 172.8° |
| O9 | C2 | C4 | H2 | 121.2° | 120.0° |
| C2 | O9 | C45 | H45 | 40.7° | 55.1° |
| C2 | O9 | C45 | H45A | 160.8° | 65.0° |
| C2 | O9 | C45 | H45B | 79.3° | 175.1° |
| O9 | C2 | C4 | O3 | 62.0° | 13.0° |
| O9 | C2 | C4 | N2 | 116.9° | 167.1° |
| C4 | C2 | O9 | C45 | 68.7° | 152.9° |
| C2 | C4 | O3 | N2 | 178.9° | 180.0° |
| C2 | C4 | N2 | C8 | 178.7° | 174.8° |
| C2 | C4 | N2 | HN2 | 1.4° | 5.1° |
| H2 | C2 | O9 | C45 | 51.6° | 32.9° |
| H2 | C2 | C4 | O3 | 176.7° | 133.0° |
| H2 | C2 | C4 | N2 | 4.3° | 47.1° |
| O9 | C45 | H45 | H45A | 120.0° | 120.1° |
| O9 | C45 | H45 | H45B | 120.0° | 120.1° |
| O9 | C45 | H45A | H45B | 120.0° | 120.0° |
| H45 | C45 | H45A | H45B | 120.0° | 119.9° |
| O3 | C4 | N2 | C8 | 0.3° | 5.1° |
| O3 | C4 | N2 | HN2 | 179.7° | 174.9° |
| C4 | N2 | C8 | HN2 | 180.0° | 179.9° |
| C4 | N2 | C8 | C9 | 65.0° | 155.0° |
| C4 | N2 | C8 | C10 | 170.9° | 85.0° |
| C4 | N2 | C8 | H8 | 54.0° | 35.1° |
| N2 | C8 | C9 | C10 | 124.7° | 120.1° |
| N2 | C8 | C9 | H8 | 118.3° | 119.9° |
| N2 | C8 | C10 | H8 | 118.0° | 120.0° |
| N2 | C8 | C10 | C11 | 174.2° | 62.7° |
| N2 | C8 | C10 | C12 | 62.2° | 57.2° |
| N2 | C8 | C10 | H10 | 56.2° | 177.2° |
| N2 | C8 | C9 | O4 | 34.7° | 18.0° |
| N2 | C8 | C9 | N3 | 145.2° | 162.0° |
| HN2 | N2 | C8 | C9 | 115.1° | 25.1° |
| HN2 | N2 | C8 | C10 | 9.1° | 94.9° |
| HN2 | N2 | C8 | H8 | 126.0° | 145.0° |
| C9 | C8 | C10 | H8 | 118.8° | 120.0° |
| C9 | C8 | C10 | C11 | 62.7° | 57.3° |
| C9 | C8 | C10 | C12 | 61.0° | 177.2° |
| C9 | C8 | C10 | H10 | 179.3° | 62.8° |
| C8 | C9 | O4 | N3 | 179.8° | 179.9° |
| C8 | C9 | N3 | C13 | 179.7° | 175.1° |
| C8 | C9 | N3 | HN3 | 0.3° | 5.0° |
| C8 | C10 | C11 | C12 | 124.8° | 119.9° |
| C8 | C10 | C11 | H10 | 116.6° | 120.1° |
| C8 | C10 | C12 | H10 | 116.6° | 120.0° |
| C8 | C10 | C12 | H12 | 133.1° | 66.8° |
| C8 | C10 | C12 | H12A | 13.1° | 173.2° |
| C8 | C10 | C12 | H12B | 106.9° | 53.3° |
| C8 | C10 | C11 | H11 | 123.5° | 60.1° |
| C8 | C10 | C11 | H11A | 116.5° | 180.0° |
| C8 | C10 | C11 | H11B | 3.5° | 60.0° |
| C10 | C8 | C9 | O4 | 90.0° | 102.0° |
| C10 | C8 | C9 | N3 | 90.1° | 77.9° |
| H8 | C8 | C10 | C11 | 56.1° | 177.2° |
| H8 | C8 | C10 | C12 | 179.8° | 62.8° |
| H8 | C8 | C10 | H10 | 61.9° | 57.2° |
| H8 | C8 | C9 | O4 | 153.0° | 138.0° |
| H8 | C8 | C9 | N3 | 26.9° | 42.1° |
| C11 | C10 | C12 | H10 | 118.2° | 120.0° |
| C11 | C10 | C12 | H12 | 101.8° | 53.1° |
| C11 | C10 | C12 | H12A | 138.2° | 66.8° |
| C11 | C10 | C12 | H12B | 18.2° | 173.2° |
| C10 | C11 | H11 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11B | 120.0° | 120.0° |
| C10 | C11 | H11A | H11B | 120.0° | 120.0° |
| C10 | C12 | H12 | H12A | 120.0° | 120.0° |
| C10 | C12 | H12 | H12B | 120.0° | 120.1° |
| C10 | C12 | H12A | H12B | 120.0° | 120.0° |
| C12 | C10 | C11 | H11 | 111.7° | 180.0° |
| C12 | C10 | C11 | H11A | 8.4° | 60.1° |
| C12 | C10 | C11 | H11B | 128.4° | 59.9° |
| H10 | C10 | C12 | H12 | 16.5° | 173.2° |
| H10 | C10 | C12 | H12A | 103.5° | 53.2° |
| H10 | C10 | C12 | H12B | 136.4° | 66.8° |
| H10 | C10 | C11 | H11 | 6.9° | 60.0° |
| H10 | C10 | C11 | H11A | 126.9° | 59.9° |
| H10 | C10 | C11 | H11B | 113.1° | 179.9° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| O4 | C9 | N3 | C13 | 0.4° | 4.8° |
| O4 | C9 | N3 | HN3 | 179.6° | 175.1° |
| C9 | N3 | C13 | HN3 | 180.0° | 179.9° |
| C9 | N3 | C13 | C14 | 131.2° | 180.0° |
| C9 | N3 | C13 | H13 | 108.8° | 60.1° |
| C9 | N3 | C13 | H13A | 11.5° | 60.0° |
| N3 | C13 | C14 | H13 | 120.0° | 119.9° |
| N3 | C13 | C14 | H13A | 119.7° | 120.0° |
| N3 | C13 | H13 | H13A | 119.7° | 120.0° |
| N3 | C13 | C14 | C19 | 126.0° | 89.8° |
| N3 | C13 | C14 | C15 | 54.4° | 90.0° |
| HN3 | N3 | C13 | C14 | 48.8° | 0.0° |
| HN3 | N3 | C13 | H13 | 71.2° | 120.0° |
| HN3 | N3 | C13 | H13A | 168.5° | 120.0° |
| C14 | C13 | H13 | H13A | 119.7° | 120.1° |
| C13 | C14 | C19 | C15 | 179.5° | 179.8° |
| C13 | C14 | C19 | C18 | 179.7° | 180.0° |
| C13 | C14 | C19 | H19 | 0.3° | 0.0° |
| C13 | C14 | C15 | C16 | 179.6° | 179.7° |
| C13 | C14 | C15 | H15 | 0.3° | 0.1° |
| H13 | C13 | C14 | C19 | 6.0° | 150.3° |
| H13 | C13 | C14 | C15 | 174.4° | 29.9° |
| H13A | C13 | C14 | C19 | 114.3° | 30.2° |
| H13A | C13 | C14 | C15 | 65.3° | 150.0° |
| C14 | C19 | C18 | H19 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.7° | 0.0° |
| C14 | C19 | C18 | H18 | 179.3° | 180.0° |
| C19 | C14 | C15 | C16 | 0.8° | 0.5° |
| C19 | C14 | C15 | H15 | 179.2° | 179.7° |
| C15 | C14 | C19 | C18 | 0.8° | 0.3° |
| C15 | C14 | C19 | H19 | 179.2° | 179.7° |
| C14 | C15 | C16 | C17 | 0.8° | 0.4° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | H16 | 179.2° | 179.7° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.6° | 0.1° |
| C19 | C18 | C17 | H17 | 179.4° | 180.0° |
| H19 | C19 | C18 | C17 | 179.3° | 180.0° |
| H19 | C19 | C18 | H18 | 0.7° | 0.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.7° | 0.2° |
| C18 | C17 | C16 | H16 | 179.4° | 180.0° |
| H18 | C18 | C17 | C16 | 179.4° | 179.9° |
| H18 | C18 | C17 | H17 | 0.6° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | H15 | 179.2° | 179.8° |
| H17 | C17 | C16 | C15 | 179.3° | 179.8° |
| H17 | C17 | C16 | H16 | 0.7° | 0.1° |
| H16 | C16 | C15 | H15 | 0.7° | 0.1° |
