JLL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C47 | doub | 1.22Å | 1.25Å | |
| C47 | N11 | sing | 1.34Å | 1.33Å | |
| C47 | N10 | sing | 1.34Å | 1.36Å | |
| N11 | C44 | sing | 1.47Å | 1.47Å | |
| N10 | C45 | sing | 1.47Å | 1.46Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | C41 | sing | 1.53Å | 1.53Å | |
| C40 | C39 | sing | 1.53Å | 1.51Å | |
| C40 | C41 | sing | 1.53Å | 1.52Å | |
| C44 | C45 | sing | 1.54Å | 1.56Å | |
| C44 | C43 | sing | 1.54Å | 1.53Å | |
| S3 | C43 | sing | 1.84Å | 1.84Å | |
| S3 | C46 | sing | 1.84Å | 1.80Å | |
| C45 | C46 | sing | 1.54Å | 1.55Å | |
| C39 | C38 | sing | 1.51Å | 1.51Å | |
| C38 | N9 | sing | 1.35Å | 1.34Å | |
| C38 | O8 | doub | 1.21Å | 1.24Å | |
| N9 | C36 | sing | 1.46Å | 1.46Å | |
| O9 | C35 | doub | 1.21Å | 1.23Å | |
| O4 | S2 | doub | 1.42Å | 1.44Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C36 | C35 | sing | 1.51Å | 1.54Å | |
| C37 | S2 | sing | 1.81Å | 1.78Å | |
| O5 | S2 | sing | 1.52Å | 1.51Å | |
| C35 | N8 | sing | 1.35Å | 1.34Å | |
| S2 | O6 | doub | 1.42Å | 1.45Å | |
| N8 | C34 | sing | 1.47Å | 1.45Å | |
| C34 | C33 | sing | 1.51Å | 1.62Å | |
| C22 | C21 | doub | 1.35Å | 1.35Å | |
| C22 | C23 | sing | 1.47Å | 1.44Å | |
| C33 | C23 | sing | 1.41Å | 1.41Å | |
| C33 | C32 | doub | 1.38Å | 1.41Å | |
| C21 | C20 | sing | 1.47Å | 1.43Å | |
| C23 | N5 | doub | 1.32Å | 1.37Å | |
| C31 | C32 | sing | 1.41Å | 1.44Å | |
| C31 | C30 | doub | 1.36Å | 1.36Å | |
| C32 | N7 | sing | 1.39Å | 1.38Å | |
| C20 | N5 | sing | 1.36Å | 1.39Å | |
| C20 | C19 | doub | 1.36Å | 1.33Å | |
| C30 | C29 | sing | 1.41Å | 1.43Å | |
| N7 | C29 | sing | 1.38Å | 1.37Å | |
| C19 | C16 | sing | 1.50Å | 1.48Å | |
| C29 | C28 | doub | 1.38Å | 1.37Å | |
| C16 | N4 | sing | 1.49Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C28 | C27 | sing | 1.41Å | 1.41Å | |
| N4 | C15 | sing | 1.49Å | 1.47Å | |
| C17 | C18 | doub | 1.31Å | 1.32Å | |
| N6 | C27 | doub | 1.32Å | 1.38Å | |
| N6 | C24 | sing | 1.36Å | 1.39Å | |
| C27 | C26 | sing | 1.47Å | 1.44Å | |
| C15 | C18 | sing | 1.52Å | 1.50Å | |
| C15 | C14 | sing | 1.50Å | 1.52Å | |
| C24 | C14 | doub | 1.36Å | 1.34Å | |
| C24 | C25 | sing | 1.47Å | 1.45Å | |
| C26 | C25 | doub | 1.35Å | 1.37Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | N3 | sing | 1.46Å | 1.44Å | |
| O3 | S1 | doub | 1.42Å | 1.45Å | |
| N3 | C12 | sing | 1.35Å | 1.34Å | |
| O1 | S1 | doub | 1.42Å | 1.45Å | |
| S1 | O2 | sing | 1.52Å | 1.47Å | |
| S1 | C11 | sing | 1.81Å | 1.79Å | |
| C12 | O10 | doub | 1.21Å | 1.24Å | |
| C12 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N2 | sing | 1.46Å | 1.48Å | |
| O11 | C9 | doub | 1.21Å | 1.25Å | |
| N2 | C9 | sing | 1.35Å | 1.33Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C3 | S | sing | 1.87Å | 1.81Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.49Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | S | sing | 1.84Å | 1.82Å | |
| C4 | C1 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.57Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| N1 | C | sing | 1.34Å | 1.39Å | |
| N | C | sing | 1.34Å | 1.35Å | |
| C | O | doub | 1.22Å | 1.26Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H54 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H55 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H29 | sing | 1.01Å | 1.00Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | H24 | sing | 1.08Å | 1.08Å | |
| N7 | H60 | sing | 0.97Å | 1.00Å | |
| C31 | H25 | sing | 1.08Å | 1.08Å | |
| C30 | H26 | sing | 1.08Å | 1.08Å | |
| C22 | H27 | sing | 1.08Å | 1.08Å | |
| C21 | H28 | sing | 1.08Å | 1.08Å | |
| C19 | H30 | sing | 1.09Å | 1.08Å | |
| C17 | H31 | sing | 1.08Å | 1.08Å | |
| C18 | H32 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H33 | sing | 1.09Å | 1.10Å | |
| N8 | H35 | sing | 0.97Å | 1.00Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H38 | sing | 1.09Å | 1.10Å | |
| N9 | H39 | sing | 0.97Å | 1.00Å | |
| C39 | H41 | sing | 1.09Å | 1.10Å | |
| C39 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H42 | sing | 1.09Å | 1.10Å | |
| C40 | H43 | sing | 1.09Å | 1.10Å | |
| C41 | H57 | sing | 1.09Å | 1.10Å | |
| C41 | H44 | sing | 1.09Å | 1.10Å | |
| C42 | H58 | sing | 1.09Å | 1.10Å | |
| C42 | H45 | sing | 1.09Å | 1.10Å | |
| C43 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H47 | sing | 1.09Å | 1.10Å | |
| C46 | H48 | sing | 1.09Å | 1.10Å | |
| C45 | H49 | sing | 1.09Å | 1.10Å | |
| N10 | H50 | sing | 0.97Å | 1.00Å | |
| N11 | H51 | sing | 0.97Å | 1.00Å | |
| C44 | H52 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H59 | sing | 1.09Å | 1.10Å | |
| O2 | H56 | sing | 0.97Å | 0.95Å | |
| O5 | H53 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C47 | N11 | 126.0° | 123.1° |
| O7 | C47 | N10 | 125.1° | 123.0° |
| N11 | C47 | N10 | 108.8° | 113.9° |
| C47 | N11 | C44 | 113.4° | 109.2° |
| C47 | N11 | H51 | 123.3° | 125.5° |
| C47 | N10 | C45 | 112.8° | 109.0° |
| C47 | N10 | H50 | 123.6° | 125.5° |
| N11 | C44 | C45 | 102.2° | 103.8° |
| N11 | C44 | C43 | 115.5° | 109.1° |
| C44 | N11 | H51 | 123.3° | 125.3° |
| N11 | C44 | H52 | 110.0° | 110.3° |
| N10 | C45 | C44 | 102.7° | 104.1° |
| N10 | C45 | C46 | 110.8° | 109.2° |
| N10 | C45 | H49 | 113.0° | 110.2° |
| C45 | N10 | H50 | 123.6° | 125.5° |
| C43 | C42 | C41 | 116.7° | 109.4° |
| C42 | C43 | C44 | 120.6° | 110.7° |
| C42 | C43 | S3 | 109.7° | 110.8° |
| C43 | C42 | H58 | 107.6° | 109.6° |
| C43 | C42 | H45 | 107.6° | 109.5° |
| C42 | C43 | H46 | 109.1° | 110.7° |
| C42 | C41 | C40 | 113.0° | 109.5° |
| C42 | C41 | H57 | 108.6° | 109.5° |
| C42 | C41 | H44 | 108.6° | 109.5° |
| C41 | C42 | H58 | 107.7° | 109.4° |
| C41 | C42 | H45 | 107.7° | 109.4° |
| C39 | C40 | C41 | 114.1° | 109.5° |
| C40 | C39 | C38 | 114.1° | 109.5° |
| C40 | C39 | H41 | 108.3° | 109.5° |
| C40 | C39 | H40 | 108.3° | 109.5° |
| C39 | C40 | H42 | 108.3° | 109.5° |
| C39 | C40 | H43 | 108.3° | 109.5° |
| C41 | C40 | H42 | 108.3° | 109.5° |
| C41 | C40 | H43 | 108.3° | 109.5° |
| C40 | C41 | H57 | 108.6° | 109.5° |
| C40 | C41 | H44 | 108.6° | 109.5° |
| C45 | C44 | C43 | 111.2° | 112.2° |
| C44 | C45 | C46 | 106.8° | 112.5° |
| C44 | C45 | H49 | 111.4° | 110.4° |
| C45 | C44 | H52 | 108.7° | 110.5° |
| C44 | C43 | S3 | 101.3° | 102.9° |
| C44 | C43 | H46 | 109.1° | 110.8° |
| C43 | C44 | H52 | 109.0° | 110.7° |
| C43 | S3 | C46 | 89.5° | 94.8° |
| S3 | C43 | H46 | 105.8° | 110.8° |
| S3 | C46 | C45 | 106.5° | 102.7° |
| S3 | C46 | H47 | 110.2° | 110.8° |
| S3 | C46 | H48 | 110.2° | 110.8° |
| C45 | C46 | H47 | 110.2° | 110.8° |
| C45 | C46 | H48 | 110.2° | 110.9° |
| C46 | C45 | H49 | 111.6° | 110.3° |
| C39 | C38 | N9 | 116.8° | 120.0° |
| C39 | C38 | O8 | 121.6° | 120.0° |
| C38 | C39 | H41 | 108.3° | 109.5° |
| C38 | C39 | H40 | 108.3° | 109.4° |
| N9 | C38 | O8 | 121.6° | 120.0° |
| C38 | N9 | C36 | 114.9° | 120.0° |
| C38 | N9 | H39 | 122.5° | 120.0° |
| N9 | C36 | C37 | 108.6° | 109.5° |
| N9 | C36 | C35 | 120.3° | 109.5° |
| N9 | C36 | H36 | 104.5° | 109.5° |
| C36 | N9 | H39 | 122.5° | 120.0° |
| O9 | C35 | C36 | 121.4° | 120.0° |
| O9 | C35 | N8 | 122.7° | 120.0° |
| O4 | S2 | C37 | 106.7° | 110.5° |
| O4 | S2 | O5 | 110.1° | 104.3° |
| O4 | S2 | O6 | 116.3° | 121.0° |
| C37 | C36 | C35 | 113.9° | 109.4° |
| C36 | C37 | S2 | 125.3° | 109.5° |
| C37 | C36 | H36 | 103.9° | 109.5° |
| C36 | C37 | H37 | 105.4° | 109.5° |
| C36 | C37 | H38 | 105.4° | 109.4° |
| C36 | C35 | N8 | 115.9° | 120.0° |
| C35 | C36 | H36 | 103.8° | 109.5° |
| C37 | S2 | O5 | 107.2° | 104.5° |
| C37 | S2 | O6 | 105.2° | 110.6° |
| S2 | C37 | H37 | 105.4° | 109.5° |
| S2 | C37 | H38 | 105.4° | 109.5° |
| O5 | S2 | O6 | 110.8° | 104.3° |
| S2 | O5 | H53 | 109.5° | 114.0° |
| C35 | N8 | C34 | 123.4° | 120.0° |
| C35 | N8 | H35 | 118.3° | 120.0° |
| N8 | C34 | C33 | 111.8° | 109.5° |
| N8 | C34 | H34 | 108.9° | 109.4° |
| N8 | C34 | H33 | 108.9° | 109.5° |
| C34 | N8 | H35 | 118.3° | 120.0° |
| C34 | C33 | C23 | 113.5° | 119.5° |
| C34 | C33 | C32 | 123.5° | 119.8° |
| C33 | C34 | H34 | 108.9° | 109.5° |
| C33 | C34 | H33 | 108.9° | 109.4° |
| C21 | C22 | C23 | 107.0° | 106.9° |
| C22 | C21 | C20 | 107.5° | 106.4° |
| C21 | C22 | H27 | 126.5° | 126.6° |
| C22 | C21 | H28 | 126.3° | 126.8° |
| C22 | C23 | C33 | 122.0° | 124.6° |
| C22 | C23 | N5 | 110.1° | 108.9° |
| C23 | C22 | H27 | 126.5° | 126.5° |
| C23 | C33 | C32 | 122.8° | 120.7° |
| C33 | C23 | N5 | 127.6° | 126.5° |
| C33 | C32 | C31 | 125.9° | 125.8° |
| C33 | C32 | N7 | 127.4° | 126.2° |
| C21 | C20 | N5 | 109.6° | 107.9° |
| C21 | C20 | C19 | 120.5° | 125.4° |
| C20 | C21 | H28 | 126.3° | 126.8° |
| C23 | N5 | C20 | 105.7° | 109.8° |
| C32 | C31 | C30 | 108.3° | 108.1° |
| C31 | C32 | N7 | 106.7° | 108.0° |
| C32 | C31 | H25 | 125.8° | 125.9° |
| C31 | C30 | C29 | 108.0° | 108.1° |
| C30 | C31 | H25 | 125.9° | 125.9° |
| C31 | C30 | H26 | 126.0° | 126.0° |
| C32 | N7 | C29 | 109.4° | 107.7° |
| C32 | N7 | H60 | 125.3° | 126.1° |
| N5 | C20 | C19 | 129.9° | 126.7° |
| C20 | C19 | C16 | 120.4° | 120.9° |
| C20 | C19 | H30 | 119.8° | 118.9° |
| C30 | C29 | N7 | 107.6° | 107.9° |
| C30 | C29 | C28 | 126.4° | 125.3° |
| C29 | C30 | H26 | 126.0° | 125.9° |
| N7 | C29 | C28 | 126.0° | 126.7° |
| C29 | N7 | H60 | 125.3° | 126.2° |
| C19 | C16 | N4 | 111.2° | 111.4° |
| C19 | C16 | C17 | 117.7° | 110.8° |
| C16 | C19 | H30 | 119.8° | 120.2° |
| C19 | C16 | H59 | 108.6° | 110.7° |
| C29 | C28 | C27 | 125.9° | 120.7° |
| C29 | C28 | H24 | 117.1° | 119.2° |
| N4 | C16 | C17 | 101.6° | 105.6° |
| C16 | N4 | C15 | 99.3° | 103.4° |
| C16 | N4 | H29 | 112.0° | 111.0° |
| N4 | C16 | H59 | 108.9° | 109.0° |
| C16 | C17 | C18 | 106.7° | 109.9° |
| C16 | C17 | H31 | 126.7° | 125.1° |
| C17 | C16 | H59 | 108.4° | 109.2° |
| C28 | C27 | N6 | 125.5° | 126.2° |
| C28 | C27 | C26 | 123.9° | 124.9° |
| C27 | C28 | H24 | 117.1° | 120.0° |
| N4 | C15 | C18 | 100.0° | 105.6° |
| N4 | C15 | C14 | 120.4° | 111.7° |
| C15 | N4 | H29 | 112.0° | 111.0° |
| N4 | C15 | H21 | 105.4° | 109.0° |
| C17 | C18 | C15 | 108.8° | 109.8° |
| C18 | C17 | H31 | 126.6° | 125.1° |
| C17 | C18 | H32 | 125.6° | 125.1° |
| C27 | N6 | C24 | 105.9° | 109.8° |
| N6 | C27 | C26 | 110.6° | 108.8° |
| N6 | C24 | C14 | 125.4° | 126.9° |
| N6 | C24 | C25 | 109.6° | 108.0° |
| C27 | C26 | C25 | 107.0° | 106.9° |
| C27 | C26 | H22 | 126.5° | 126.5° |
| C18 | C15 | C14 | 119.4° | 110.5° |
| C15 | C18 | H32 | 125.6° | 125.1° |
| C18 | C15 | H21 | 105.1° | 109.0° |
| C15 | C14 | C24 | 123.8° | 120.7° |
| C15 | C14 | C13 | 114.9° | 120.1° |
| C14 | C15 | H21 | 104.9° | 110.9° |
| C14 | C24 | C25 | 125.0° | 125.1° |
| C24 | C14 | C13 | 120.7° | 119.2° |
| C24 | C25 | C26 | 107.0° | 106.4° |
| C24 | C25 | H23 | 126.5° | 126.9° |
| C25 | C26 | H22 | 126.5° | 126.5° |
| C26 | C25 | H23 | 126.5° | 126.8° |
| C14 | C13 | N3 | 112.4° | 109.4° |
| C14 | C13 | H20 | 108.7° | 109.4° |
| C14 | C13 | H19 | 108.7° | 109.5° |
| C13 | N3 | C12 | 121.6° | 119.9° |
| C13 | N3 | H10 | 119.2° | 120.1° |
| N3 | C13 | H20 | 108.8° | 109.5° |
| N3 | C13 | H19 | 108.7° | 109.5° |
| O3 | S1 | O1 | 113.7° | 121.1° |
| O3 | S1 | O2 | 111.3° | 104.3° |
| O3 | S1 | C11 | 108.1° | 110.5° |
| N3 | C12 | O10 | 123.9° | 120.0° |
| N3 | C12 | C10 | 114.9° | 120.0° |
| C12 | N3 | H10 | 119.2° | 120.0° |
| O1 | S1 | O2 | 111.4° | 104.3° |
| O1 | S1 | C11 | 109.1° | 110.5° |
| O2 | S1 | C11 | 102.6° | 104.5° |
| S1 | O2 | H56 | 109.5° | 114.0° |
| S1 | C11 | C10 | 122.7° | 109.5° |
| S1 | C11 | H18 | 106.1° | 109.5° |
| S1 | C11 | H17 | 106.1° | 109.5° |
| O10 | C12 | C10 | 121.0° | 120.0° |
| C12 | C10 | C11 | 110.6° | 109.5° |
| C12 | C10 | N2 | 122.2° | 109.5° |
| C12 | C10 | H16 | 102.1° | 109.5° |
| C11 | C10 | N2 | 114.1° | 109.5° |
| C11 | C10 | H16 | 102.1° | 109.4° |
| C10 | C11 | H18 | 106.1° | 109.5° |
| C10 | C11 | H17 | 106.1° | 109.5° |
| C10 | N2 | C9 | 106.8° | 120.0° |
| C10 | N2 | H6 | 126.6° | 120.0° |
| N2 | C10 | H16 | 102.5° | 109.5° |
| O11 | C9 | N2 | 120.7° | 120.0° |
| O11 | C9 | C8 | 121.6° | 120.0° |
| N2 | C9 | C8 | 117.6° | 120.0° |
| C9 | N2 | H6 | 126.6° | 120.0° |
| C9 | C8 | C7 | 116.1° | 109.5° |
| C9 | C8 | H4 | 107.8° | 109.5° |
| C9 | C8 | H5 | 107.8° | 109.5° |
| C2 | C3 | S | 105.8° | 102.4° |
| C3 | C2 | C1 | 108.3° | 112.4° |
| C3 | C2 | N1 | 112.4° | 109.2° |
| C2 | C3 | H12 | 110.4° | 110.8° |
| C2 | C3 | H13 | 110.4° | 110.8° |
| C3 | C2 | H14 | 110.9° | 110.2° |
| C3 | S | C4 | 88.6° | 94.5° |
| S | C3 | H12 | 110.4° | 110.7° |
| S | C3 | H13 | 110.3° | 111.1° |
| C8 | C7 | C6 | 117.3° | 109.5° |
| C8 | C7 | H2 | 107.5° | 109.5° |
| C8 | C7 | H3 | 107.5° | 109.4° |
| C7 | C8 | H4 | 107.8° | 109.4° |
| C7 | C8 | H5 | 107.8° | 109.5° |
| C7 | C6 | C5 | 116.3° | 109.4° |
| C6 | C7 | H2 | 107.5° | 109.5° |
| C6 | C7 | H3 | 107.5° | 109.5° |
| C7 | C6 | H55 | 107.8° | 109.5° |
| C7 | C6 | H9 | 107.7° | 109.4° |
| C6 | C5 | C4 | 114.5° | 109.4° |
| C6 | C5 | H54 | 108.2° | 109.5° |
| C6 | C5 | H8 | 108.2° | 109.5° |
| C5 | C6 | H55 | 107.7° | 109.5° |
| C5 | C6 | H9 | 107.7° | 109.5° |
| S | C4 | C1 | 103.7° | 102.7° |
| S | C4 | C5 | 113.1° | 110.8° |
| S | C4 | H11 | 106.1° | 110.7° |
| C1 | C4 | C5 | 114.9° | 110.8° |
| C4 | C1 | C2 | 108.5° | 113.0° |
| C4 | C1 | N | 112.9° | 109.2° |
| C4 | C1 | H7 | 110.7° | 110.3° |
| C1 | C4 | H11 | 109.3° | 110.6° |
| C4 | C5 | H54 | 108.2° | 109.5° |
| C4 | C5 | H8 | 108.2° | 109.4° |
| C5 | C4 | H11 | 109.3° | 110.8° |
| C1 | C2 | N1 | 102.7° | 104.0° |
| C2 | C1 | N | 102.9° | 104.0° |
| C2 | C1 | H7 | 110.2° | 110.0° |
| C1 | C2 | H14 | 110.3° | 110.5° |
| C2 | N1 | C | 112.7° | 109.0° |
| C2 | N1 | H1 | 123.6° | 125.4° |
| N1 | C2 | H14 | 111.9° | 110.3° |
| C1 | N | C | 112.7° | 109.1° |
| N | C1 | H7 | 111.4° | 110.3° |
| C1 | N | H15 | 123.7° | 125.4° |
| N1 | C | N | 108.6° | 113.9° |
| N1 | C | O | 126.0° | 123.0° |
| C | N1 | H1 | 123.6° | 125.6° |
| N | C | O | 125.3° | 123.1° |
| C | N | H15 | 123.6° | 125.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H54 | C5 | H8 | 109.4° | 109.5° |
| H55 | C6 | H9 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 110.8° |
| H18 | C11 | H17 | 109.5° | 109.5° |
| H20 | C13 | H19 | 109.5° | 109.5° |
| H34 | C34 | H33 | 109.5° | 109.5° |
| H37 | C37 | H38 | 109.5° | 109.5° |
| H41 | C39 | H40 | 109.5° | 109.5° |
| H42 | C40 | H43 | 109.5° | 109.5° |
| H57 | C41 | H44 | 109.5° | 109.4° |
| H58 | C42 | H45 | 109.5° | 109.5° |
| H47 | C46 | H48 | 109.4° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C47 | N11 | N10 | 177.6° | 179.9° |
| O7 | C47 | N11 | C44 | 179.8° | 180.0° |
| O7 | C47 | N10 | C45 | 178.9° | 179.9° |
| O7 | C47 | N10 | H50 | 1.1° | 0.0° |
| O7 | C47 | N11 | H51 | 0.1° | 0.1° |
| C47 | N11 | C44 | H51 | 180.0° | 179.9° |
| N11 | C47 | N10 | C45 | 3.5° | 0.0° |
| C47 | N11 | C44 | C45 | 0.7° | 0.2° |
| C47 | N11 | C44 | C43 | 120.1° | 120.0° |
| N11 | C47 | N10 | H50 | 176.6° | 180.0° |
| C47 | N11 | C44 | H52 | 116.0° | 118.2° |
| N10 | C47 | N11 | C44 | 2.5° | 0.1° |
| C47 | N10 | C45 | H50 | 180.0° | 179.9° |
| C47 | N10 | C45 | C44 | 2.9° | 0.1° |
| C47 | N10 | C45 | C46 | 110.8° | 120.2° |
| C47 | N10 | C45 | H49 | 123.1° | 118.5° |
| N10 | C47 | N11 | H51 | 177.5° | 180.0° |
| N11 | C44 | C45 | N10 | 1.2° | 0.2° |
| N11 | C44 | C43 | C42 | 42.6° | 28.4° |
| N11 | C44 | C45 | C43 | 123.8° | 117.7° |
| N11 | C44 | C45 | H52 | 116.2° | 118.2° |
| N11 | C44 | C43 | H52 | 124.4° | 121.6° |
| N11 | C44 | C43 | S3 | 78.6° | 90.1° |
| N11 | C44 | C45 | C46 | 115.4° | 117.9° |
| N11 | C44 | C43 | H46 | 170.1° | 151.5° |
| N11 | C44 | C45 | H49 | 122.5° | 118.5° |
| N10 | C45 | C44 | C46 | 116.6° | 118.1° |
| N10 | C45 | C44 | H49 | 121.3° | 118.3° |
| N10 | C45 | C44 | C43 | 125.0° | 117.8° |
| N10 | C45 | C46 | S3 | 85.5° | 90.3° |
| N10 | C45 | C46 | H49 | 126.9° | 121.3° |
| N10 | C45 | C46 | H47 | 34.1° | 28.1° |
| N10 | C45 | C46 | H48 | 155.0° | 151.4° |
| N10 | C45 | C44 | H52 | 115.0° | 118.1° |
| C43 | C42 | C41 | H58 | 121.0° | 120.1° |
| C43 | C42 | C41 | H45 | 121.0° | 120.0° |
| C43 | C42 | C41 | C40 | 178.6° | 180.0° |
| C42 | C43 | C44 | C45 | 158.4° | 142.8° |
| C42 | C43 | C44 | S3 | 121.2° | 118.4° |
| C42 | C43 | C44 | H46 | 127.5° | 123.2° |
| C42 | C43 | S3 | H46 | 117.6° | 123.3° |
| C42 | C43 | S3 | C46 | 173.7° | 152.9° |
| C43 | C42 | C41 | H57 | 58.1° | 60.0° |
| C43 | C42 | C41 | H44 | 60.8° | 60.0° |
| C43 | C42 | H58 | H45 | 116.7° | 120.1° |
| C42 | C43 | C44 | H52 | 81.8° | 93.2° |
| C42 | C41 | C40 | C39 | 172.9° | 180.0° |
| C42 | C41 | C40 | H57 | 120.5° | 120.0° |
| C42 | C41 | C40 | H44 | 120.5° | 120.0° |
| C41 | C42 | C43 | C44 | 164.2° | 177.6° |
| C41 | C42 | C43 | S3 | 78.7° | 69.0° |
| C42 | C41 | C40 | H42 | 66.5° | 60.0° |
| C42 | C41 | C40 | H43 | 52.2° | 60.0° |
| C42 | C41 | H57 | H44 | 118.4° | 120.0° |
| C41 | C42 | H58 | H45 | 116.8° | 119.9° |
| C41 | C42 | C43 | H46 | 36.8° | 54.3° |
| C39 | C40 | C41 | H42 | 120.7° | 120.0° |
| C39 | C40 | C41 | H43 | 120.7° | 120.0° |
| C40 | C39 | C38 | H41 | 120.7° | 120.0° |
| C40 | C39 | C38 | H40 | 120.7° | 120.0° |
| C40 | C39 | C38 | N9 | 44.5° | 180.0° |
| C40 | C39 | C38 | O8 | 133.7° | 0.0° |
| C40 | C39 | H41 | H40 | 117.8° | 120.1° |
| C39 | C40 | H42 | H43 | 117.9° | 120.0° |
| C39 | C40 | C41 | H57 | 66.6° | 60.0° |
| C39 | C40 | C41 | H44 | 52.4° | 60.0° |
| C41 | C40 | C39 | C38 | 63.8° | 180.0° |
| C41 | C40 | C39 | H41 | 56.9° | 60.0° |
| C41 | C40 | C39 | H40 | 175.5° | 60.0° |
| C41 | C40 | H42 | H43 | 117.9° | 120.0° |
| C40 | C41 | H57 | H44 | 118.4° | 120.0° |
| C40 | C41 | C42 | H58 | 60.3° | 60.0° |
| C40 | C41 | C42 | H45 | 57.6° | 60.0° |
| C45 | C44 | C43 | H52 | 119.8° | 124.0° |
| C45 | C44 | C43 | S3 | 37.2° | 24.4° |
| C44 | C45 | C46 | S3 | 25.7° | 24.8° |
| C44 | C45 | C46 | H49 | 122.0° | 123.7° |
| C45 | C44 | C43 | H46 | 74.1° | 94.0° |
| C44 | C45 | C46 | H47 | 145.2° | 143.1° |
| C44 | C45 | C46 | H48 | 93.9° | 93.6° |
| C44 | C45 | N10 | H50 | 177.1° | 179.9° |
| C45 | C44 | N11 | H51 | 179.3° | 179.9° |
| C44 | C43 | S3 | H46 | 113.8° | 118.4° |
| C44 | C43 | S3 | C46 | 45.1° | 34.6° |
| C43 | C44 | C45 | C46 | 8.4° | 0.3° |
| C44 | C43 | C42 | H58 | 74.7° | 57.6° |
| C44 | C43 | C42 | H45 | 43.2° | 62.5° |
| C43 | C44 | C45 | H49 | 113.7° | 123.9° |
| C43 | C44 | N11 | H51 | 59.9° | 60.1° |
| C43 | S3 | C46 | C45 | 42.2° | 34.7° |
| S3 | C43 | C42 | H58 | 42.3° | 171.0° |
| S3 | C43 | C42 | H45 | 160.2° | 51.0° |
| C43 | S3 | C46 | H47 | 161.8° | 153.0° |
| C43 | S3 | C46 | H48 | 77.3° | 83.7° |
| S3 | C43 | C44 | H52 | 157.0° | 148.4° |
| S3 | C46 | C45 | H47 | 119.5° | 118.4° |
| S3 | C46 | C45 | H48 | 119.5° | 118.3° |
| C46 | S3 | C43 | H46 | 68.7° | 83.8° |
| S3 | C46 | H47 | H48 | 121.3° | 123.3° |
| S3 | C46 | C45 | H49 | 147.7° | 148.4° |
| C45 | C46 | H47 | H48 | 121.4° | 123.4° |
| C46 | C45 | N10 | H50 | 69.1° | 59.7° |
| C46 | C45 | C44 | H52 | 128.4° | 123.8° |
| C39 | C38 | N9 | O8 | 178.2° | 180.0° |
| C39 | C38 | N9 | C36 | 178.4° | 180.0° |
| C39 | C38 | N9 | H39 | 1.6° | 0.0° |
| C38 | C39 | H41 | H40 | 117.9° | 119.9° |
| C38 | C39 | C40 | H42 | 56.9° | 60.0° |
| C38 | C39 | C40 | H43 | 175.6° | 60.0° |
| C38 | N9 | C36 | H39 | 180.0° | 180.0° |
| C38 | N9 | C36 | C37 | 56.3° | 85.0° |
| C38 | N9 | C36 | C35 | 169.9° | 155.0° |
| C38 | N9 | C36 | H36 | 54.1° | 35.0° |
| N9 | C38 | C39 | H41 | 165.2° | 60.0° |
| N9 | C38 | C39 | H40 | 76.2° | 60.0° |
| O8 | C38 | N9 | C36 | 3.4° | 0.0° |
| O8 | C38 | N9 | H39 | 176.6° | 180.0° |
| O8 | C38 | C39 | H41 | 13.1° | 120.0° |
| O8 | C38 | C39 | H40 | 105.6° | 120.0° |
| N9 | C36 | C35 | O9 | 25.9° | 0.1° |
| N9 | C36 | C37 | C35 | 137.0° | 120.0° |
| N9 | C36 | C37 | H36 | 110.8° | 120.0° |
| N9 | C36 | C35 | H36 | 116.2° | 120.0° |
| N9 | C36 | C37 | S2 | 114.3° | 60.0° |
| N9 | C36 | C35 | N8 | 153.6° | 180.0° |
| N9 | C36 | C37 | H37 | 123.6° | 60.0° |
| N9 | C36 | C37 | H38 | 7.8° | 180.0° |
| O9 | C35 | C36 | C37 | 105.6° | 120.1° |
| O9 | C35 | C36 | N8 | 179.5° | 179.9° |
| O9 | C35 | N8 | C34 | 30.5° | 0.1° |
| O9 | C35 | N8 | H35 | 149.5° | 180.0° |
| O9 | C35 | C36 | H36 | 142.1° | 119.9° |
| O4 | S2 | C37 | C36 | 123.1° | 68.4° |
| O4 | S2 | C37 | O5 | 117.9° | 111.6° |
| O4 | S2 | C37 | O6 | 124.1° | 136.7° |
| O4 | S2 | O5 | O6 | 130.1° | 127.9° |
| O4 | S2 | C37 | H37 | 114.8° | 171.6° |
| O4 | S2 | C37 | H38 | 1.0° | 51.6° |
| O4 | S2 | O5 | H53 | 0.0° | 64.0° |
| C37 | C36 | C35 | H36 | 112.3° | 120.0° |
| C36 | C37 | S2 | H37 | 122.1° | 120.0° |
| C36 | C37 | S2 | H38 | 122.1° | 120.0° |
| C36 | C37 | S2 | O5 | 5.2° | 180.0° |
| C37 | C36 | C35 | N8 | 74.9° | 60.1° |
| C36 | C37 | S2 | O6 | 112.8° | 68.4° |
| C36 | C37 | H37 | H38 | 112.9° | 120.0° |
| C37 | C36 | N9 | H39 | 123.7° | 95.0° |
| C35 | C36 | C37 | S2 | 22.7° | 180.0° |
| C36 | C35 | N8 | C34 | 150.0° | 180.0° |
| C36 | C35 | N8 | H35 | 30.0° | 0.1° |
| C35 | C36 | C37 | H37 | 99.4° | 60.0° |
| C35 | C36 | C37 | H38 | 144.8° | 60.0° |
| C35 | C36 | N9 | H39 | 10.1° | 25.0° |
| C37 | S2 | O5 | O6 | 114.3° | 116.1° |
| S2 | C37 | C36 | H36 | 134.9° | 60.0° |
| S2 | C37 | H37 | H38 | 112.9° | 120.0° |
| C37 | S2 | O5 | H53 | 115.7° | 180.0° |
| O5 | S2 | C37 | H37 | 127.3° | 60.0° |
| O5 | S2 | C37 | H38 | 117.0° | 60.0° |
| C35 | N8 | C34 | H35 | 180.0° | 179.9° |
| C35 | N8 | C34 | C33 | 172.5° | 179.9° |
| C35 | N8 | C34 | H34 | 52.2° | 60.1° |
| C35 | N8 | C34 | H33 | 67.1° | 60.0° |
| N8 | C35 | C36 | H36 | 37.4° | 59.9° |
| O6 | S2 | C37 | H37 | 9.3° | 51.6° |
| O6 | S2 | C37 | H38 | 125.1° | 171.7° |
| O6 | S2 | O5 | H53 | 130.1° | 63.9° |
| N8 | C34 | C33 | H34 | 120.4° | 120.0° |
| N8 | C34 | C33 | H33 | 120.4° | 120.0° |
| N8 | C34 | C33 | C23 | 74.1° | 85.0° |
| N8 | C34 | C33 | C32 | 101.5° | 94.8° |
| N8 | C34 | H34 | H33 | 119.0° | 120.0° |
| C34 | C33 | C23 | C22 | 12.7° | 32.6° |
| C34 | C33 | C23 | C32 | 175.7° | 179.8° |
| C34 | C33 | C23 | N5 | 174.1° | 149.1° |
| C34 | C33 | C32 | C31 | 0.4° | 0.2° |
| C34 | C33 | C32 | N7 | 178.6° | 178.3° |
| C33 | C34 | H34 | H33 | 118.9° | 120.0° |
| C33 | C34 | N8 | H35 | 7.4° | 0.0° |
| C21 | C22 | C23 | H27 | 180.0° | 179.9° |
| C21 | C22 | C23 | C33 | 171.9° | 178.6° |
| C22 | C21 | C20 | H28 | 180.0° | 180.0° |
| C21 | C22 | C23 | N5 | 2.4° | 0.0° |
| C22 | C21 | C20 | N5 | 3.6° | 1.6° |
| C22 | C21 | C20 | C19 | 177.7° | 179.0° |
| C22 | C23 | C33 | N5 | 173.2° | 178.3° |
| C22 | C23 | C33 | C32 | 163.0° | 147.1° |
| C23 | C22 | C21 | C20 | 3.5° | 0.9° |
| C22 | C23 | N5 | C20 | 0.1° | 1.0° |
| C23 | C22 | C21 | H28 | 176.4° | 179.1° |
| C23 | C33 | C32 | C31 | 174.9° | 179.5° |
| C23 | C33 | C32 | N7 | 3.3° | 1.5° |
| C33 | C23 | N5 | C20 | 173.8° | 179.6° |
| C33 | C23 | C22 | H27 | 8.1° | 1.5° |
| C23 | C33 | C34 | H34 | 165.5° | 35.0° |
| C23 | C33 | C34 | H33 | 46.2° | 155.0° |
| C32 | C33 | C23 | N5 | 10.2° | 31.2° |
| C33 | C32 | C31 | N7 | 178.5° | 178.4° |
| C33 | C32 | C31 | C30 | 178.1° | 175.7° |
| C33 | C32 | N7 | C29 | 178.1° | 174.1° |
| C33 | C32 | N7 | H60 | 1.9° | 5.9° |
| C33 | C32 | C31 | H25 | 1.9° | 4.3° |
| C32 | C33 | C34 | H34 | 18.9° | 145.3° |
| C32 | C33 | C34 | H33 | 138.1° | 25.2° |
| C21 | C20 | N5 | C23 | 2.1° | 1.6° |
| C21 | C20 | N5 | C19 | 178.5° | 179.4° |
| C21 | C20 | C19 | C16 | 173.9° | 174.0° |
| C20 | C21 | C22 | H27 | 176.5° | 179.0° |
| C21 | C20 | C19 | H30 | 6.1° | 5.9° |
| C23 | N5 | C20 | C19 | 179.4° | 179.0° |
| N5 | C23 | C22 | H27 | 177.6° | 180.0° |
| C32 | C31 | C30 | H25 | 180.0° | 180.0° |
| C32 | C31 | C30 | C29 | 0.3° | 0.1° |
| C31 | C32 | N7 | C29 | 0.4° | 4.2° |
| C31 | C32 | N7 | H60 | 179.6° | 175.7° |
| C32 | C31 | C30 | H26 | 179.7° | 180.0° |
| C30 | C31 | C32 | N7 | 0.4° | 2.7° |
| C31 | C30 | C29 | H26 | 180.0° | 179.9° |
| C31 | C30 | C29 | N7 | 0.0° | 2.6° |
| C31 | C30 | C29 | C28 | 179.0° | 176.9° |
| C32 | N7 | C29 | C30 | 0.3° | 4.2° |
| C32 | N7 | C29 | H60 | 180.0° | 180.0° |
| C32 | N7 | C29 | C28 | 178.7° | 175.3° |
| N7 | C32 | C31 | H25 | 179.6° | 177.3° |
| N5 | C20 | C19 | C16 | 7.8° | 6.6° |
| N5 | C20 | C21 | H28 | 176.4° | 178.4° |
| N5 | C20 | C19 | H30 | 172.2° | 173.5° |
| C20 | C19 | C16 | H30 | 180.0° | 179.9° |
| C20 | C19 | C16 | N4 | 45.0° | 46.3° |
| C20 | C19 | C16 | C17 | 161.6° | 163.6° |
| C19 | C20 | C21 | H28 | 2.3° | 1.0° |
| C20 | C19 | C16 | H59 | 74.8° | 75.2° |
| C30 | C29 | N7 | C28 | 179.0° | 179.4° |
| C30 | C29 | C28 | C27 | 176.3° | 179.7° |
| C30 | C29 | C28 | H24 | 3.7° | 3.0° |
| C30 | C29 | N7 | H60 | 179.8° | 175.8° |
| C29 | C30 | C31 | H25 | 179.7° | 179.9° |
| N7 | C29 | C28 | C27 | 2.6° | 0.9° |
| N7 | C29 | C28 | H24 | 177.4° | 176.4° |
| N7 | C29 | C30 | H26 | 180.0° | 177.4° |
| C19 | C16 | N4 | C17 | 126.1° | 120.4° |
| C19 | C16 | N4 | H59 | 119.6° | 122.5° |
| C19 | C16 | C17 | H59 | 123.7° | 122.2° |
| C19 | C16 | N4 | C15 | 171.9° | 143.2° |
| C19 | C16 | C17 | C18 | 151.1° | 135.7° |
| C19 | C16 | N4 | H29 | 53.5° | 24.1° |
| C19 | C16 | C17 | H31 | 28.9° | 44.4° |
| C29 | C28 | C27 | H24 | 180.0° | 177.3° |
| C29 | C28 | C27 | N6 | 1.3° | 32.0° |
| C29 | C28 | C27 | C26 | 179.2° | 147.1° |
| C28 | C29 | N7 | H60 | 1.2° | 4.8° |
| C28 | C29 | C30 | H26 | 1.0° | 3.2° |
| N4 | C16 | C17 | H59 | 114.6° | 117.0° |
| C16 | N4 | C15 | H29 | 118.3° | 119.1° |
| N4 | C16 | C17 | C18 | 29.4° | 14.9° |
| C16 | N4 | C15 | C18 | 44.6° | 22.8° |
| C16 | N4 | C15 | C14 | 177.6° | 142.9° |
| N4 | C16 | C19 | H30 | 135.0° | 133.8° |
| N4 | C16 | C17 | H31 | 150.6° | 165.2° |
| C16 | N4 | C15 | H21 | 64.3° | 94.1° |
| C17 | C16 | N4 | C15 | 45.7° | 22.9° |
| C16 | C17 | C18 | H31 | 180.0° | 179.9° |
| C16 | C17 | C18 | C15 | 0.5° | 0.1° |
| C17 | C16 | N4 | H29 | 72.6° | 96.3° |
| C17 | C16 | C19 | H30 | 18.4° | 16.6° |
| C16 | C17 | C18 | H32 | 179.5° | 179.8° |
| C28 | C27 | N6 | C26 | 179.6° | 179.2° |
| C28 | C27 | N6 | C24 | 179.6° | 179.3° |
| C28 | C27 | C26 | C25 | 179.3° | 178.9° |
| C28 | C27 | C26 | H22 | 0.7° | 1.1° |
| N4 | C15 | C18 | C17 | 28.2° | 14.7° |
| N4 | C15 | C18 | C14 | 133.7° | 121.0° |
| N4 | C15 | C18 | H21 | 109.1° | 116.9° |
| N4 | C15 | C14 | H21 | 118.4° | 121.8° |
| N4 | C15 | C14 | C24 | 38.1° | 46.1° |
| N4 | C15 | C14 | C13 | 150.3° | 135.8° |
| N4 | C15 | C18 | H32 | 151.8° | 165.3° |
| C15 | N4 | C16 | H59 | 68.6° | 94.3° |
| C17 | C18 | C15 | H32 | 180.0° | 179.9° |
| C17 | C18 | C15 | C14 | 161.9° | 135.7° |
| C17 | C18 | C15 | H21 | 80.9° | 102.2° |
| C18 | C17 | C16 | H59 | 85.2° | 102.1° |
| C27 | N6 | C24 | C14 | 176.1° | 179.8° |
| C27 | N6 | C24 | C25 | 1.5° | 0.5° |
| N6 | C27 | C26 | C25 | 0.3° | 0.4° |
| N6 | C27 | C26 | H22 | 179.7° | 179.6° |
| N6 | C27 | C28 | H24 | 178.7° | 150.7° |
| C24 | N6 | C27 | C26 | 0.7° | 0.1° |
| N6 | C24 | C14 | C15 | 12.9° | 5.6° |
| N6 | C24 | C14 | C25 | 177.2° | 179.7° |
| N6 | C24 | C25 | C26 | 1.7° | 0.7° |
| N6 | C24 | C14 | C13 | 176.0° | 176.3° |
| N6 | C24 | C25 | H23 | 178.3° | 179.3° |
| C27 | C26 | C25 | C24 | 1.2° | 0.7° |
| C27 | C26 | C25 | H22 | 180.0° | 180.0° |
| C27 | C26 | C25 | H23 | 178.8° | 179.4° |
| C26 | C27 | C28 | H24 | 0.8° | 30.2° |
| C18 | C15 | C14 | H21 | 117.3° | 120.9° |
| C18 | C15 | C14 | C24 | 162.4° | 163.3° |
| C18 | C15 | C14 | C13 | 26.0° | 18.6° |
| C18 | C15 | N4 | H29 | 73.8° | 96.3° |
| C15 | C18 | C17 | H31 | 179.4° | 180.0° |
| C15 | C14 | C24 | C13 | 171.1° | 178.1° |
| C15 | C14 | C24 | C25 | 164.3° | 174.7° |
| C15 | C14 | C13 | N3 | 69.9° | 83.1° |
| C14 | C15 | N4 | H29 | 59.2° | 23.8° |
| C15 | C14 | C13 | H20 | 50.6° | 156.9° |
| C15 | C14 | C13 | H19 | 169.7° | 36.9° |
| C14 | C15 | C18 | H32 | 18.1° | 44.4° |
| C14 | C24 | C25 | C26 | 175.9° | 179.6° |
| C24 | C14 | C13 | N3 | 102.0° | 95.0° |
| C24 | C14 | C13 | H20 | 137.6° | 24.9° |
| C24 | C14 | C13 | H19 | 18.4° | 145.0° |
| C14 | C24 | C25 | H23 | 4.1° | 0.4° |
| C24 | C14 | C15 | H21 | 80.3° | 75.7° |
| C24 | C25 | C26 | H23 | 180.0° | 179.9° |
| C25 | C24 | C14 | C13 | 6.9° | 3.4° |
| C24 | C25 | C26 | H22 | 178.8° | 179.3° |
| C14 | C13 | N3 | H20 | 120.4° | 119.9° |
| C14 | C13 | N3 | H19 | 120.4° | 120.0° |
| C14 | C13 | N3 | C12 | 127.6° | 180.0° |
| C14 | C13 | N3 | H10 | 52.4° | 0.1° |
| C14 | C13 | H20 | H19 | 118.7° | 120.0° |
| C13 | C14 | C15 | H21 | 91.3° | 102.4° |
| C13 | N3 | C12 | H10 | 180.0° | 179.9° |
| C13 | N3 | C12 | O10 | 34.7° | 0.0° |
| C13 | N3 | C12 | C10 | 150.1° | 180.0° |
| N3 | C13 | H20 | H19 | 118.7° | 120.1° |
| O3 | S1 | O1 | O2 | 126.7° | 116.8° |
| O3 | S1 | O1 | C11 | 120.7° | 131.5° |
| O3 | S1 | O2 | C11 | 115.4° | 116.0° |
| O3 | S1 | C11 | C10 | 60.9° | 68.4° |
| O3 | S1 | C11 | H18 | 60.9° | 51.6° |
| O3 | S1 | C11 | H17 | 177.3° | 171.6° |
| O3 | S1 | O2 | H56 | 0.0° | 64.0° |
| N3 | C12 | O10 | C10 | 175.0° | 180.0° |
| N3 | C12 | C10 | C11 | 93.2° | 60.0° |
| N3 | C12 | C10 | N2 | 128.1° | 180.0° |
| N3 | C12 | C10 | H16 | 14.7° | 60.0° |
| C12 | N3 | C13 | H20 | 112.0° | 60.1° |
| C12 | N3 | C13 | H19 | 7.1° | 60.0° |
| O1 | S1 | O2 | C11 | 116.6° | 116.1° |
| O1 | S1 | C11 | C10 | 63.1° | 68.4° |
| O1 | S1 | C11 | H18 | 175.0° | 171.6° |
| O1 | S1 | C11 | H17 | 58.7° | 51.6° |
| O1 | S1 | O2 | H56 | 128.0° | 63.9° |
| O2 | S1 | C11 | C10 | 178.6° | 180.0° |
| O2 | S1 | C11 | H18 | 56.7° | 60.0° |
| O2 | S1 | C11 | H17 | 59.6° | 60.0° |
| S1 | C11 | C10 | C12 | 60.5° | 180.0° |
| S1 | C11 | C10 | H18 | 121.8° | 120.0° |
| S1 | C11 | C10 | H17 | 121.8° | 120.0° |
| S1 | C11 | C10 | N2 | 157.2° | 60.0° |
| S1 | C11 | C10 | H16 | 47.4° | 60.0° |
| S1 | C11 | H18 | H17 | 114.1° | 120.0° |
| C11 | S1 | O2 | H56 | 115.4° | 180.0° |
| O10 | C12 | C10 | C11 | 82.2° | 120.0° |
| O10 | C12 | C10 | N2 | 56.5° | 0.0° |
| O10 | C12 | N3 | H10 | 145.3° | 180.0° |
| O10 | C12 | C10 | H16 | 169.9° | 120.0° |
| C12 | C10 | C11 | N2 | 142.3° | 120.0° |
| C12 | C10 | C11 | H16 | 108.0° | 120.0° |
| C12 | C10 | N2 | H16 | 113.1° | 120.0° |
| C12 | C10 | N2 | C9 | 134.8° | 155.0° |
| C12 | C10 | N2 | H6 | 45.3° | 25.1° |
| C10 | C12 | N3 | H10 | 29.9° | 0.0° |
| C12 | C10 | C11 | H18 | 61.3° | 60.0° |
| C12 | C10 | C11 | H17 | 177.7° | 60.0° |
| C11 | C10 | N2 | H16 | 109.5° | 120.0° |
| C11 | C10 | N2 | C9 | 87.8° | 85.0° |
| C11 | C10 | N2 | H6 | 92.2° | 95.0° |
| C10 | C11 | H18 | H17 | 114.1° | 120.0° |
| C10 | N2 | C9 | O11 | 4.5° | 0.0° |
| C10 | N2 | C9 | H6 | 180.0° | 179.9° |
| C10 | N2 | C9 | C8 | 171.4° | 180.0° |
| N2 | C10 | C11 | H18 | 81.0° | 60.0° |
| N2 | C10 | C11 | H17 | 35.4° | 180.0° |
| O11 | C9 | N2 | C8 | 175.9° | 180.0° |
| O11 | C9 | C8 | C7 | 133.7° | 0.0° |
| O11 | C9 | C8 | H4 | 105.3° | 120.0° |
| O11 | C9 | C8 | H5 | 12.8° | 120.0° |
| O11 | C9 | N2 | H6 | 175.5° | 179.9° |
| N2 | C9 | C8 | C7 | 50.4° | 180.0° |
| N2 | C9 | C8 | H4 | 70.6° | 60.0° |
| N2 | C9 | C8 | H5 | 171.3° | 60.0° |
| C9 | N2 | C10 | H16 | 21.6° | 35.0° |
| C9 | C8 | C7 | H4 | 120.9° | 120.0° |
| C9 | C8 | C7 | H5 | 120.9° | 120.0° |
| C9 | C8 | C7 | C6 | 63.3° | 180.0° |
| C9 | C8 | C7 | H2 | 57.8° | 60.0° |
| C9 | C8 | C7 | H3 | 175.5° | 60.0° |
| C9 | C8 | H4 | H5 | 117.0° | 120.0° |
| C8 | C9 | N2 | H6 | 8.6° | 0.1° |
| C2 | C3 | S | H12 | 119.4° | 118.1° |
| C2 | C3 | S | H13 | 119.4° | 118.3° |
| C2 | C3 | S | C4 | 42.7° | 34.6° |
| C3 | C2 | C1 | C4 | 6.1° | 0.0° |
| C3 | C2 | C1 | N1 | 119.1° | 118.0° |
| C3 | C2 | C1 | H14 | 121.5° | 123.6° |
| C3 | C2 | N1 | H14 | 125.5° | 121.3° |
| C3 | C2 | C1 | N | 113.7° | 118.2° |
| C3 | C2 | N1 | C | 111.1° | 120.2° |
| C3 | C2 | N1 | H1 | 68.9° | 59.6° |
| C3 | C2 | C1 | H7 | 127.4° | 123.7° |
| C2 | C3 | H12 | H13 | 121.7° | 123.4° |
| C3 | S | C4 | C1 | 45.8° | 34.6° |
| C3 | S | C4 | C5 | 170.9° | 153.0° |
| S | C3 | C2 | C1 | 27.3° | 24.4° |
| S | C3 | C2 | N1 | 85.5° | 90.5° |
| C3 | S | C4 | H11 | 69.3° | 83.6° |
| S | C3 | H12 | H13 | 121.6° | 123.8° |
| S | C3 | C2 | H14 | 148.5° | 148.2° |
| C8 | C7 | C6 | H2 | 121.1° | 120.0° |
| C8 | C7 | C6 | H3 | 121.1° | 119.9° |
| C8 | C7 | C6 | C5 | 177.9° | 180.0° |
| C8 | C7 | H2 | H3 | 116.5° | 120.0° |
| C7 | C8 | H4 | H5 | 117.0° | 120.0° |
| C8 | C7 | C6 | H55 | 61.1° | 60.0° |
| C8 | C7 | C6 | H9 | 56.9° | 60.0° |
| C7 | C6 | C5 | H55 | 121.0° | 120.0° |
| C7 | C6 | C5 | H9 | 121.0° | 119.9° |
| C7 | C6 | C5 | C4 | 178.8° | 180.0° |
| C6 | C7 | H2 | H3 | 116.5° | 120.0° |
| C6 | C7 | C8 | H4 | 175.7° | 60.0° |
| C6 | C7 | C8 | H5 | 57.6° | 60.0° |
| C7 | C6 | C5 | H54 | 60.4° | 60.0° |
| C7 | C6 | C5 | H8 | 58.1° | 60.1° |
| C7 | C6 | H55 | H9 | 116.9° | 120.0° |
| C6 | C5 | C4 | S | 71.7° | 66.5° |
| C6 | C5 | C4 | C1 | 169.5° | 179.8° |
| C6 | C5 | C4 | H54 | 120.7° | 120.0° |
| C6 | C5 | C4 | H8 | 120.8° | 120.0° |
| C5 | C6 | C7 | H2 | 56.8° | 60.0° |
| C5 | C6 | C7 | H3 | 61.0° | 60.0° |
| C6 | C5 | H54 | H8 | 117.7° | 120.1° |
| C5 | C6 | H55 | H9 | 116.9° | 120.1° |
| C6 | C5 | C4 | H11 | 46.2° | 56.9° |
| S | C4 | C1 | C5 | 123.9° | 118.4° |
| S | C4 | C1 | H11 | 112.8° | 118.2° |
| S | C4 | C5 | H11 | 117.9° | 123.4° |
| S | C4 | C1 | C2 | 36.3° | 24.9° |
| S | C4 | C1 | N | 77.1° | 90.3° |
| S | C4 | C1 | H7 | 157.3° | 148.4° |
| S | C4 | C5 | H54 | 167.5° | 173.6° |
| S | C4 | C5 | H8 | 49.0° | 53.6° |
| C4 | S | C3 | H12 | 76.7° | 83.5° |
| C4 | S | C3 | H13 | 162.1° | 152.9° |
| C1 | C4 | C5 | H11 | 123.3° | 123.3° |
| C4 | C1 | C2 | N | 119.8° | 118.3° |
| C4 | C1 | C2 | H7 | 121.3° | 123.7° |
| C4 | C1 | C2 | N1 | 125.2° | 118.1° |
| C4 | C1 | N | H7 | 125.2° | 121.3° |
| C4 | C1 | N | C | 121.2° | 120.5° |
| C1 | C4 | C5 | H54 | 48.8° | 60.2° |
| C1 | C4 | C5 | H8 | 69.7° | 59.8° |
| C4 | C1 | C2 | H14 | 115.4° | 123.6° |
| C4 | C1 | N | H15 | 58.8° | 59.6° |
| C5 | C4 | C1 | C2 | 160.2° | 143.3° |
| C5 | C4 | C1 | N | 46.8° | 28.1° |
| C5 | C4 | C1 | H7 | 78.8° | 93.2° |
| C4 | C5 | H54 | H8 | 117.7° | 120.0° |
| C4 | C5 | C6 | H55 | 57.8° | 60.0° |
| C4 | C5 | C6 | H9 | 60.2° | 60.1° |
| C1 | C2 | N1 | H14 | 118.3° | 118.5° |
| C2 | C1 | N | H7 | 118.1° | 117.8° |
| C1 | C2 | N1 | C | 5.1° | 0.0° |
| C2 | C1 | N | C | 4.5° | 0.3° |
| C1 | C2 | N1 | H1 | 174.9° | 179.8° |
| C2 | C1 | C4 | H11 | 76.5° | 93.3° |
| C1 | C2 | C3 | H12 | 92.1° | 93.7° |
| C1 | C2 | C3 | H13 | 146.7° | 143.0° |
| C2 | C1 | N | H15 | 175.5° | 179.6° |
| N1 | C2 | C1 | N | 5.4° | 0.2° |
| C2 | N1 | C | H1 | 180.0° | 179.8° |
| C2 | N1 | C | N | 2.5° | 0.2° |
| C2 | N1 | C | O | 179.3° | 179.7° |
| N1 | C2 | C1 | H7 | 113.5° | 118.2° |
| N1 | C2 | C3 | H12 | 155.1° | 151.4° |
| N1 | C2 | C3 | H13 | 33.9° | 28.1° |
| C1 | N | C | N1 | 1.5° | 0.4° |
| C1 | N | C | H15 | 180.0° | 179.9° |
| C1 | N | C | O | 175.3° | 179.6° |
| N | C1 | C4 | H11 | 170.1° | 151.5° |
| N | C1 | C2 | H14 | 124.8° | 118.1° |
| N1 | C | N | O | 176.8° | 179.9° |
| C | N1 | C2 | H14 | 123.4° | 118.5° |
| N1 | C | N | H15 | 178.5° | 179.6° |
| N | C | N1 | H1 | 177.5° | 179.9° |
| C | N | C1 | H7 | 113.6° | 118.2° |
| O | C | N1 | H1 | 0.7° | 0.1° |
| O | C | N | H15 | 4.7° | 0.5° |
| H1 | N1 | C2 | H14 | 56.6° | 61.7° |
| H2 | C7 | C8 | H4 | 63.2° | 60.0° |
| H2 | C7 | C8 | H5 | 178.7° | NaN° |
| H2 | C7 | C6 | H55 | 177.7° | 180.0° |
| H2 | C7 | C6 | H9 | 64.2° | 60.0° |
| H3 | C7 | C8 | H4 | 54.6° | 180.0° |
| H3 | C7 | C8 | H5 | 63.5° | 60.0° |
| H3 | C7 | C6 | H55 | 60.0° | 59.9° |
| H3 | C7 | C6 | H9 | 178.0° | 180.0° |
| H6 | N2 | C10 | H16 | 158.4° | 145.1° |
| H7 | C1 | C4 | H11 | 44.4° | 30.2° |
| H7 | C1 | C2 | H14 | 5.9° | 0.1° |
| H7 | C1 | N | H15 | 66.5° | 61.8° |
| H54 | C5 | C6 | H55 | 178.6° | 180.0° |
| H54 | C5 | C6 | H9 | 60.6° | 59.9° |
| H54 | C5 | C4 | H11 | 74.5° | 63.1° |
| H8 | C5 | C6 | H55 | 63.0° | 59.9° |
| H8 | C5 | C6 | H9 | 179.0° | 180.0° |
| H8 | C5 | C4 | H11 | 167.0° | 176.9° |
| H10 | N3 | C13 | H20 | 68.0° | 120.0° |
| H10 | N3 | C13 | H19 | 172.8° | 119.9° |
| H12 | C3 | C2 | H14 | 29.0° | 30.1° |
| H13 | C3 | C2 | H14 | 92.2° | 93.2° |
| H29 | N4 | C15 | H21 | 177.4° | 146.7° |
| H29 | N4 | C16 | H59 | 173.1° | 146.6° |
| H16 | C10 | C11 | H18 | 169.3° | 180.0° |
| H16 | C10 | C11 | H17 | 74.4° | 60.0° |
| H22 | C26 | C25 | H23 | 1.2° | 0.6° |
| H25 | C31 | C30 | H26 | 0.3° | 0.0° |
| H27 | C22 | C21 | H28 | 3.5° | 1.0° |
| H30 | C19 | C16 | H59 | 105.2° | 104.7° |
| H31 | C17 | C18 | H32 | 0.6° | 0.1° |
| H31 | C17 | C16 | H59 | 94.8° | 77.8° |
| H32 | C18 | C15 | H21 | 99.1° | 77.7° |
| H34 | C34 | N8 | H35 | 127.8° | 120.0° |
| H33 | C34 | N8 | H35 | 112.9° | 119.9° |
| H36 | C36 | C37 | H37 | 12.8° | 180.0° |
| H36 | C36 | C37 | H38 | 103.0° | 60.0° |
| H36 | C36 | N9 | H39 | 125.9° | 145.0° |
| H41 | C39 | C40 | H42 | 177.6° | 180.0° |
| H41 | C39 | C40 | H43 | 63.8° | 60.0° |
| H40 | C39 | C40 | H42 | 63.8° | 60.0° |
| H40 | C39 | C40 | H43 | 54.8° | 180.0° |
| H42 | C40 | C41 | H57 | 54.1° | 180.0° |
| H42 | C40 | C41 | H44 | 173.0° | 60.0° |
| H43 | C40 | C41 | H57 | 172.7° | 60.0° |
| H43 | C40 | C41 | H44 | 68.3° | 180.0° |
| H57 | C41 | C42 | H58 | 179.2° | 180.0° |
| H57 | C41 | C42 | H45 | 62.9° | 60.0° |
| H44 | C41 | C42 | H58 | 60.2° | 60.1° |
| H44 | C41 | C42 | H45 | 178.1° | 180.0° |
| H58 | C42 | C43 | H46 | 157.8° | 65.7° |
| H45 | C42 | C43 | H46 | 84.3° | 174.3° |
| H46 | C43 | C44 | H52 | 45.7° | 30.0° |
| H47 | C46 | C45 | H49 | 92.8° | 93.2° |
| H48 | C46 | C45 | H49 | 28.1° | 30.1° |
| H49 | C45 | N10 | H50 | 56.9° | 61.5° |
| H49 | C45 | C44 | H52 | 6.3° | 0.2° |
| H51 | N11 | C44 | H52 | 64.0° | 61.7° |
