PRD_000993
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O50 | S48 | doub | 1.42Å | 1.45Å | |
| C47 | C46 | sing | 1.53Å | 1.56Å | |
| C47 | S48 | sing | 1.82Å | 1.81Å | |
| C46 | C36 | sing | 1.53Å | 1.56Å | |
| S48 | C51 | sing | 1.81Å | 1.81Å | |
| S48 | O49 | doub | 1.42Å | 1.45Å | |
| C37 | C36 | sing | 1.53Å | 1.56Å | |
| C37 | C38 | sing | 1.51Å | 1.54Å | |
| C39 | C38 | doub | 1.38Å | 1.40Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| C36 | N35 | sing | 1.46Å | 1.47Å | |
| C38 | C43 | sing | 1.38Å | 1.41Å | Aromatic |
| C40 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| C43 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.40Å | Aromatic |
| C41 | C44 | sing | 1.51Å | 1.54Å | |
| N35 | C33 | sing | 1.35Å | 1.36Å | |
| C44 | N45 | sing | 1.47Å | 1.48Å | |
| C33 | O34 | doub | 1.21Å | 1.22Å | |
| C33 | C28 | sing | 1.51Å | 1.53Å | |
| C29 | C28 | sing | 1.53Å | 1.56Å | |
| C29 | C30 | sing | 1.53Å | 1.57Å | |
| C28 | N27 | sing | 1.46Å | 1.47Å | |
| C32 | C30 | sing | 1.53Å | 1.56Å | |
| C30 | C31 | sing | 1.53Å | 1.55Å | |
| N27 | C25 | sing | 1.35Å | 1.37Å | |
| O26 | C25 | doub | 1.21Å | 1.22Å | |
| C25 | C15 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.46Å | 1.47Å | |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| N14 | C12 | sing | 1.35Å | 1.36Å | |
| O13 | C12 | doub | 1.21Å | 1.22Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C23 | sing | 1.51Å | 1.54Å | |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C8 | sing | 1.51Å | 1.51Å | |
| C23 | N24 | sing | 1.47Å | 1.49Å | |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| C8 | N9 | sing | 1.46Å | 1.45Å | |
| C7 | C3 | sing | 1.51Å | 1.54Å | |
| N9 | N10 | doub | 1.12Å | 1.21Å | |
| N10 | N11 | doub | 1.12Å | 1.16Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C51 | H1 | sing | 1.09Å | 1.10Å | |
| C51 | H2 | sing | 1.09Å | 1.10Å | |
| C51 | H3 | sing | 1.09Å | 1.10Å | |
| C47 | H4 | sing | 1.09Å | 1.10Å | |
| C47 | H5 | sing | 1.09Å | 1.10Å | |
| C46 | H6 | sing | 1.09Å | 1.10Å | |
| C46 | H7 | sing | 1.09Å | 1.10Å | |
| C36 | H8 | sing | 1.09Å | 1.10Å | |
| C37 | H9 | sing | 1.09Å | 1.10Å | |
| C37 | H10 | sing | 1.09Å | 1.10Å | |
| C43 | H11 | sing | 1.08Å | 1.08Å | |
| C42 | H12 | sing | 1.08Å | 1.08Å | |
| C44 | H13 | sing | 1.09Å | 1.10Å | |
| C44 | H14 | sing | 1.09Å | 1.10Å | |
| N45 | H15 | sing | 1.01Å | 1.00Å | |
| N45 | H16 | sing | 1.01Å | 1.00Å | |
| C40 | H18 | sing | 1.08Å | 1.08Å | |
| C39 | H19 | sing | 1.08Å | 1.08Å | |
| N35 | H20 | sing | 0.97Å | 1.00Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C30 | H24 | sing | 1.09Å | 1.10Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å | |
| C32 | H26 | sing | 1.09Å | 1.10Å | |
| C32 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C31 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| N27 | H31 | sing | 0.97Å | 1.00Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C16 | H33 | sing | 1.09Å | 1.10Å | |
| C16 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.08Å | 1.08Å | |
| C21 | H36 | sing | 1.08Å | 1.08Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| N24 | H39 | sing | 1.01Å | 1.00Å | |
| N24 | H40 | sing | 1.01Å | 1.00Å | |
| C19 | H42 | sing | 1.08Å | 1.08Å | |
| C18 | H43 | sing | 1.08Å | 1.08Å | |
| N14 | H44 | sing | 0.97Å | 1.00Å | |
| C8 | H45 | sing | 1.09Å | 1.10Å | |
| C7 | H47 | sing | 1.09Å | 1.10Å | |
| C7 | H48 | sing | 1.09Å | 1.10Å | |
| C2 | H49 | sing | 1.08Å | 1.08Å | |
| C4 | H50 | sing | 1.08Å | 1.08Å | |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C6 | H52 | sing | 1.08Å | 1.08Å | |
| C1 | H53 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O50 | S48 | C47 | 107.6° | 108.5° |
| O50 | S48 | C51 | 106.9° | 108.6° |
| O50 | S48 | O49 | 118.9° | 119.3° |
| C46 | C47 | S48 | 113.6° | 109.5° |
| C47 | C46 | C36 | 113.5° | 109.5° |
| C46 | C47 | H4 | 108.5° | 109.5° |
| C46 | C47 | H5 | 108.5° | 109.5° |
| C47 | C46 | H6 | 108.5° | 109.5° |
| C47 | C46 | H7 | 108.5° | 109.5° |
| C47 | S48 | C51 | 107.5° | 101.9° |
| C47 | S48 | O49 | 107.7° | 108.5° |
| S48 | C47 | H4 | 108.4° | 109.4° |
| S48 | C47 | H5 | 108.4° | 109.5° |
| C46 | C36 | C37 | 109.8° | 109.5° |
| C46 | C36 | N35 | 110.1° | 109.5° |
| C36 | C46 | H6 | 108.5° | 109.4° |
| C36 | C46 | H7 | 108.5° | 109.5° |
| C46 | C36 | H8 | 106.3° | 109.4° |
| C51 | S48 | O49 | 107.7° | 108.6° |
| S48 | C51 | H1 | 109.5° | 109.5° |
| S48 | C51 | H2 | 109.5° | 109.5° |
| S48 | C51 | H3 | 109.5° | 109.4° |
| C36 | C37 | C38 | 122.6° | 109.5° |
| C37 | C36 | N35 | 116.3° | 109.5° |
| C37 | C36 | H8 | 106.3° | 109.5° |
| C36 | C37 | H9 | 106.1° | 109.5° |
| C36 | C37 | H10 | 106.1° | 109.5° |
| C37 | C38 | C39 | 117.8° | 120.0° |
| C37 | C38 | C43 | 123.9° | 120.0° |
| C38 | C37 | H9 | 106.1° | 109.5° |
| C38 | C37 | H10 | 106.1° | 109.4° |
| C38 | C39 | C40 | 121.2° | 120.0° |
| C39 | C38 | C43 | 118.3° | 120.0° |
| C38 | C39 | H19 | 119.4° | 120.0° |
| C39 | C40 | C41 | 120.5° | 120.0° |
| C39 | C40 | H18 | 119.8° | 120.0° |
| C40 | C39 | H19 | 119.4° | 120.0° |
| C36 | N35 | C33 | 124.0° | 120.0° |
| N35 | C36 | H8 | 107.4° | 109.5° |
| C36 | N35 | H20 | 118.0° | 120.0° |
| C38 | C43 | C42 | 120.4° | 120.0° |
| C38 | C43 | H11 | 119.8° | 120.0° |
| C40 | C41 | C42 | 118.6° | 120.0° |
| C40 | C41 | C44 | 118.8° | 120.0° |
| C41 | C40 | H18 | 119.7° | 120.0° |
| C43 | C42 | C41 | 121.0° | 120.0° |
| C42 | C43 | H11 | 119.8° | 120.1° |
| C43 | C42 | H12 | 119.5° | 120.0° |
| C42 | C41 | C44 | 122.7° | 120.0° |
| C41 | C42 | H12 | 119.5° | 120.0° |
| C41 | C44 | N45 | 114.0° | 109.5° |
| C41 | C44 | H13 | 108.3° | 109.5° |
| C41 | C44 | H14 | 108.3° | 109.5° |
| N35 | C33 | O34 | 122.8° | 120.0° |
| N35 | C33 | C28 | 119.0° | 120.0° |
| C33 | N35 | H20 | 118.0° | 120.0° |
| N45 | C44 | H13 | 108.3° | 109.5° |
| N45 | C44 | H14 | 108.3° | 109.5° |
| C44 | N45 | H15 | 109.5° | 111.0° |
| C44 | N45 | H16 | 109.5° | 111.0° |
| O34 | C33 | C28 | 118.2° | 120.0° |
| C33 | C28 | C29 | 113.3° | 109.5° |
| C33 | C28 | N27 | 111.3° | 109.5° |
| C33 | C28 | H21 | 107.3° | 109.5° |
| C28 | C29 | C30 | 119.7° | 109.5° |
| C29 | C28 | N27 | 109.7° | 109.5° |
| C29 | C28 | H21 | 107.0° | 109.5° |
| C28 | C29 | H22 | 106.9° | 109.5° |
| C28 | C29 | H23 | 106.9° | 109.4° |
| C29 | C30 | C32 | 115.4° | 109.5° |
| C29 | C30 | C31 | 113.1° | 109.5° |
| C30 | C29 | H22 | 106.8° | 109.4° |
| C30 | C29 | H23 | 106.9° | 109.5° |
| C29 | C30 | H24 | 105.8° | 109.4° |
| C28 | N27 | C25 | 127.2° | 120.0° |
| N27 | C28 | H21 | 108.0° | 109.5° |
| C28 | N27 | H31 | 116.4° | 120.0° |
| C32 | C30 | C31 | 109.8° | 109.5° |
| C32 | C30 | H24 | 105.9° | 109.5° |
| C30 | C32 | H25 | 109.5° | 109.5° |
| C30 | C32 | H26 | 109.5° | 109.5° |
| C30 | C32 | H27 | 109.4° | 109.5° |
| C31 | C30 | H24 | 106.0° | 109.5° |
| C30 | C31 | H28 | 109.5° | 109.5° |
| C30 | C31 | H29 | 109.5° | 109.5° |
| C30 | C31 | H30 | 109.5° | 109.5° |
| N27 | C25 | O26 | 117.6° | 120.0° |
| N27 | C25 | C15 | 129.8° | 120.0° |
| C25 | N27 | H31 | 116.4° | 120.0° |
| O26 | C25 | C15 | 112.6° | 120.0° |
| C25 | C15 | C16 | 114.1° | 109.4° |
| C25 | C15 | N14 | 116.2° | 109.5° |
| C25 | C15 | H32 | 105.0° | 109.5° |
| C15 | C16 | C17 | 115.1° | 109.5° |
| C16 | C15 | N14 | 110.0° | 109.5° |
| C16 | C15 | H32 | 104.7° | 109.4° |
| C15 | C16 | H33 | 108.0° | 109.5° |
| C15 | C16 | H34 | 108.0° | 109.5° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | C22 | 120.7° | 120.0° |
| C17 | C16 | H33 | 108.1° | 109.5° |
| C17 | C16 | H34 | 108.1° | 109.4° |
| C19 | C18 | C17 | 120.4° | 120.0° |
| C18 | C19 | C20 | 120.4° | 120.0° |
| C18 | C19 | H42 | 119.8° | 120.0° |
| C19 | C18 | H43 | 119.8° | 120.0° |
| C18 | C17 | C22 | 119.1° | 120.0° |
| C17 | C18 | H43 | 119.8° | 120.0° |
| C15 | N14 | C12 | 125.5° | 120.0° |
| N14 | C15 | H32 | 105.7° | 109.5° |
| C15 | N14 | H44 | 117.3° | 120.0° |
| C19 | C20 | C21 | 119.3° | 120.0° |
| C19 | C20 | C23 | 120.6° | 120.0° |
| C20 | C19 | H42 | 119.8° | 120.0° |
| C17 | C22 | C21 | 120.6° | 120.0° |
| C17 | C22 | H35 | 119.7° | 120.0° |
| N14 | C12 | O13 | 123.7° | 120.0° |
| N14 | C12 | C8 | 119.1° | 120.0° |
| C12 | N14 | H44 | 117.2° | 120.0° |
| O13 | C12 | C8 | 117.3° | 120.0° |
| C21 | C20 | C23 | 120.1° | 120.0° |
| C20 | C21 | C22 | 120.2° | 120.0° |
| C20 | C21 | H36 | 119.9° | 120.0° |
| C20 | C23 | N24 | 111.5° | 109.5° |
| C20 | C23 | H37 | 109.0° | 109.4° |
| C20 | C23 | H38 | 109.0° | 109.5° |
| C21 | C22 | H35 | 119.7° | 120.0° |
| C22 | C21 | H36 | 119.9° | 120.0° |
| C12 | C8 | C7 | 113.7° | 109.5° |
| C12 | C8 | N9 | 104.7° | 109.5° |
| C12 | C8 | H45 | 109.0° | 109.5° |
| N24 | C23 | H37 | 109.0° | 109.5° |
| N24 | C23 | H38 | 109.0° | 109.5° |
| C23 | N24 | H39 | 109.5° | 111.0° |
| C23 | N24 | H40 | 109.5° | 111.0° |
| C7 | C8 | N9 | 111.1° | 109.5° |
| C8 | C7 | C3 | 114.0° | 109.5° |
| C7 | C8 | H45 | 108.4° | 109.5° |
| C8 | C7 | H47 | 108.3° | 109.5° |
| C8 | C7 | H48 | 108.3° | 109.5° |
| C8 | N9 | N10 | 120.1° | 120.0° |
| N9 | C8 | H45 | 110.0° | 109.5° |
| C7 | C3 | C4 | 119.9° | 120.0° |
| C7 | C3 | C2 | 121.7° | 120.0° |
| C3 | C7 | H47 | 108.4° | 109.5° |
| C3 | C7 | H48 | 108.3° | 109.5° |
| N9 | N10 | N11 | 177.2° | 179.9° |
| C4 | C3 | C2 | 118.5° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | H50 | 119.8° | 120.0° |
| C3 | C2 | C1 | 121.3° | 120.0° |
| C3 | C2 | H49 | 119.4° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C5 | C4 | H50 | 119.8° | 120.0° |
| C4 | C5 | H51 | 119.8° | 120.0° |
| C2 | C1 | C6 | 119.6° | 120.0° |
| C1 | C2 | H49 | 119.4° | 120.0° |
| C2 | C1 | H53 | 120.2° | 120.0° |
| C5 | C6 | C1 | 119.8° | 120.0° |
| C6 | C5 | H51 | 119.8° | 120.0° |
| C5 | C6 | H52 | 120.1° | 119.9° |
| C1 | C6 | H52 | 120.1° | 120.0° |
| C6 | C1 | H53 | 120.2° | 120.0° |
| H1 | C51 | H2 | 109.4° | 109.5° |
| H1 | C51 | H3 | 109.5° | 109.5° |
| H2 | C51 | H3 | 109.4° | 109.4° |
| H4 | C47 | H5 | 109.5° | 109.5° |
| H6 | C46 | H7 | 109.5° | 109.5° |
| H9 | C37 | H10 | 109.5° | 109.4° |
| H13 | C44 | H14 | 109.5° | 109.4° |
| H15 | N45 | H16 | 109.5° | 111.0° |
| H22 | C29 | H23 | 109.4° | 109.5° |
| H25 | C32 | H26 | 109.4° | 109.5° |
| H25 | C32 | H27 | 109.5° | 109.4° |
| H26 | C32 | H27 | 109.5° | 109.5° |
| H28 | C31 | H29 | 109.5° | 109.5° |
| H28 | C31 | H30 | 109.5° | 109.4° |
| H29 | C31 | H30 | 109.5° | 109.4° |
| H33 | C16 | H34 | 109.4° | 109.4° |
| H37 | C23 | H38 | 109.4° | 109.5° |
| H39 | N24 | H40 | 109.5° | 111.0° |
| H47 | C7 | H48 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O50 | S48 | C47 | C46 | 130.0° | 65.6° |
| O50 | S48 | C47 | C51 | 114.9° | 114.5° |
| O50 | S48 | C47 | O49 | 129.3° | 131.0° |
| O50 | S48 | C51 | O49 | 128.9° | 131.1° |
| O50 | S48 | C51 | H1 | 180.0° | 54.5° |
| O50 | S48 | C51 | H2 | 60.0° | 174.5° |
| O50 | S48 | C51 | H3 | 60.0° | 65.6° |
| O50 | S48 | C47 | H4 | 9.4° | 174.5° |
| O50 | S48 | C47 | H5 | 109.4° | 54.5° |
| C46 | C47 | S48 | H4 | 120.6° | 120.0° |
| C46 | C47 | S48 | H5 | 120.6° | 120.1° |
| C47 | C46 | C36 | H6 | 120.6° | 120.0° |
| C47 | C46 | C36 | H7 | 120.6° | 120.1° |
| C46 | C47 | S48 | C51 | 15.1° | 180.0° |
| C46 | C47 | S48 | O49 | 100.7° | 65.5° |
| C47 | C46 | C36 | C37 | 69.8° | 175.0° |
| C47 | C46 | C36 | N35 | 59.5° | 65.0° |
| C46 | C47 | H4 | H5 | 118.2° | 120.1° |
| C47 | C46 | H6 | H7 | 118.2° | 120.1° |
| C47 | C46 | C36 | H8 | 175.6° | 55.1° |
| S48 | C47 | C46 | C36 | 90.7° | 180.0° |
| C47 | S48 | C51 | O49 | 115.8° | 114.5° |
| C47 | S48 | C51 | H1 | 64.6° | 60.0° |
| C47 | S48 | C51 | H2 | 55.4° | 60.0° |
| C47 | S48 | C51 | H3 | 175.3° | 180.0° |
| S48 | C47 | H4 | H5 | 118.1° | 120.0° |
| S48 | C47 | C46 | H6 | 148.7° | 60.1° |
| S48 | C47 | C46 | H7 | 29.9° | 60.0° |
| C46 | C36 | C37 | N35 | 125.9° | 120.0° |
| C46 | C36 | C37 | H8 | 114.7° | 119.9° |
| C46 | C36 | C37 | C38 | 138.7° | 174.9° |
| C46 | C36 | N35 | H8 | 115.4° | 120.0° |
| C46 | C36 | N35 | C33 | 131.1° | 85.0° |
| C36 | C46 | C47 | H4 | 148.7° | 60.1° |
| C36 | C46 | C47 | H5 | 29.9° | 60.0° |
| C36 | C46 | H6 | H7 | 118.2° | 120.0° |
| C46 | C36 | C37 | H9 | 99.5° | 65.0° |
| C46 | C36 | C37 | H10 | 16.9° | 55.0° |
| C46 | C36 | N35 | H20 | 48.9° | 95.0° |
| S48 | C51 | H1 | H2 | 120.0° | 120.0° |
| S48 | C51 | H1 | H3 | 120.0° | 120.0° |
| S48 | C51 | H2 | H3 | 120.0° | 119.9° |
| C51 | S48 | C47 | H4 | 105.5° | 60.0° |
| C51 | S48 | C47 | H5 | 135.8° | 60.0° |
| O49 | S48 | C51 | H1 | 51.1° | 174.4° |
| O49 | S48 | C51 | H2 | 171.1° | 54.4° |
| O49 | S48 | C51 | H3 | 68.9° | 65.5° |
| O49 | S48 | C47 | H4 | 138.7° | 54.5° |
| O49 | S48 | C47 | H5 | 19.9° | 174.5° |
| C36 | C37 | C38 | H9 | 121.8° | 120.1° |
| C36 | C37 | C38 | H10 | 121.8° | 120.0° |
| C36 | C37 | C38 | C39 | 174.3° | 90.2° |
| C37 | C36 | N35 | H8 | 118.9° | 120.0° |
| C36 | C37 | C38 | C43 | 5.8° | 90.0° |
| C37 | C36 | N35 | C33 | 103.2° | 155.0° |
| C37 | C36 | C46 | H6 | 50.8° | 65.0° |
| C37 | C36 | C46 | H7 | 169.6° | 55.0° |
| C36 | C37 | H9 | H10 | 114.1° | 120.0° |
| C37 | C36 | N35 | H20 | 76.8° | 25.0° |
| C37 | C38 | C39 | C43 | 179.9° | 179.8° |
| C37 | C38 | C39 | C40 | 179.9° | 179.7° |
| C38 | C37 | C36 | N35 | 95.4° | 65.0° |
| C37 | C38 | C43 | C42 | 179.9° | 180.0° |
| C38 | C37 | C36 | H8 | 24.0° | 55.0° |
| C38 | C37 | H9 | H10 | 114.1° | 120.0° |
| C37 | C38 | C43 | H11 | 0.1° | 0.0° |
| C37 | C38 | C39 | H19 | 0.0° | 0.1° |
| C38 | C39 | C40 | H19 | 180.0° | 179.8° |
| C38 | C39 | C40 | C41 | 0.0° | 0.5° |
| C39 | C38 | C43 | C42 | 0.2° | 0.3° |
| C39 | C38 | C37 | H9 | 52.5° | 149.7° |
| C39 | C38 | C37 | H10 | 63.9° | 29.8° |
| C39 | C38 | C43 | H11 | 179.8° | 179.8° |
| C38 | C39 | C40 | H18 | 180.0° | 179.8° |
| C40 | C39 | C38 | C43 | 0.1° | 0.5° |
| C39 | C40 | C41 | H18 | 180.0° | 179.7° |
| C39 | C40 | C41 | C42 | 0.1° | 0.2° |
| C39 | C40 | C41 | C44 | 180.0° | 179.8° |
| C36 | N35 | C33 | H20 | 180.0° | 180.0° |
| C36 | N35 | C33 | O34 | 14.6° | 4.4° |
| C36 | N35 | C33 | C28 | 165.7° | 175.6° |
| N35 | C36 | C46 | H6 | 179.9° | 55.0° |
| N35 | C36 | C46 | H7 | 61.0° | 175.0° |
| N35 | C36 | C37 | H9 | 26.4° | 55.0° |
| N35 | C36 | C37 | H10 | 142.8° | 175.0° |
| C38 | C43 | C42 | H11 | 180.0° | 180.0° |
| C38 | C43 | C42 | C41 | 0.0° | 0.0° |
| C43 | C38 | C37 | H9 | 127.6° | 30.0° |
| C43 | C38 | C37 | H10 | 116.0° | 150.0° |
| C38 | C43 | C42 | H12 | 180.0° | 180.0° |
| C43 | C38 | C39 | H19 | 179.9° | 179.7° |
| C40 | C41 | C42 | C43 | 0.1° | 0.0° |
| C40 | C41 | C42 | C44 | 179.9° | 180.0° |
| C40 | C41 | C44 | N45 | 147.2° | 90.0° |
| C40 | C41 | C42 | H12 | 179.9° | 179.9° |
| C40 | C41 | C44 | H13 | 26.5° | 30.0° |
| C40 | C41 | C44 | H14 | 92.2° | 150.0° |
| C41 | C40 | C39 | H19 | 180.0° | 179.7° |
| C43 | C42 | C41 | H12 | 180.0° | 179.9° |
| C43 | C42 | C41 | C44 | 180.0° | 180.0° |
| C42 | C41 | C44 | N45 | 32.9° | 90.0° |
| C41 | C42 | C43 | H11 | 179.9° | 180.0° |
| C42 | C41 | C44 | H13 | 153.6° | 150.0° |
| C42 | C41 | C44 | H14 | 87.8° | 30.0° |
| C42 | C41 | C40 | H18 | 179.9° | 179.9° |
| C41 | C44 | N45 | H13 | 120.7° | 120.0° |
| C41 | C44 | N45 | H14 | 120.7° | 120.1° |
| C44 | C41 | C42 | H12 | 0.0° | 0.1° |
| C41 | C44 | H13 | H14 | 117.9° | 120.0° |
| C41 | C44 | N45 | H15 | 180.0° | 56.0° |
| C41 | C44 | N45 | H16 | 60.0° | 179.9° |
| C44 | C41 | C40 | H18 | 0.0° | 0.1° |
| N35 | C33 | O34 | C28 | 179.7° | 180.0° |
| N35 | C33 | C28 | C29 | 70.4° | 73.6° |
| N35 | C33 | C28 | N27 | 165.4° | 166.4° |
| C33 | N35 | C36 | H8 | 15.7° | 35.0° |
| N35 | C33 | C28 | H21 | 47.5° | 46.3° |
| N45 | C44 | H13 | H14 | 117.9° | 119.9° |
| C44 | N45 | H15 | H16 | 120.0° | 124.0° |
| O34 | C33 | C28 | C29 | 109.3° | 106.4° |
| O34 | C33 | C28 | N27 | 14.9° | 13.6° |
| O34 | C33 | N35 | H20 | 165.4° | 175.6° |
| O34 | C33 | C28 | H21 | 132.9° | 133.6° |
| C33 | C28 | C29 | N27 | 125.0° | 120.0° |
| C33 | C28 | C29 | H21 | 118.0° | 120.0° |
| C33 | C28 | C29 | C30 | 158.7° | 66.1° |
| C33 | C28 | N27 | H21 | 117.5° | 120.0° |
| C33 | C28 | N27 | C25 | 88.6° | 151.5° |
| C28 | C33 | N35 | H20 | 14.3° | 4.5° |
| C33 | C28 | C29 | H22 | 79.9° | 174.0° |
| C33 | C28 | C29 | H23 | 37.2° | 54.0° |
| C33 | C28 | N27 | H31 | 91.4° | 28.5° |
| C28 | C29 | C30 | H22 | 121.5° | 120.0° |
| C28 | C29 | C30 | H23 | 121.5° | 120.0° |
| C29 | C28 | N27 | H21 | 116.3° | 120.0° |
| C28 | C29 | C30 | C32 | 59.2° | 173.7° |
| C28 | C29 | C30 | C31 | 173.1° | 66.3° |
| C29 | C28 | N27 | C25 | 145.2° | 88.5° |
| C28 | C29 | H22 | H23 | 115.4° | 120.0° |
| C28 | C29 | C30 | H24 | 57.5° | 53.7° |
| C29 | C28 | N27 | H31 | 34.8° | 91.5° |
| C30 | C29 | C28 | N27 | 76.3° | 173.9° |
| C29 | C30 | C32 | C31 | 129.3° | 120.0° |
| C29 | C30 | C32 | H24 | 116.7° | 120.0° |
| C29 | C30 | C31 | H24 | 115.5° | 120.0° |
| C30 | C29 | C28 | H21 | 40.6° | 53.9° |
| C30 | C29 | H22 | H23 | 115.4° | 120.0° |
| C29 | C30 | C32 | H25 | 180.0° | 60.0° |
| C29 | C30 | C32 | H26 | 60.0° | 180.0° |
| C29 | C30 | C32 | H27 | 60.0° | 60.0° |
| C29 | C30 | C31 | H28 | 180.0° | 64.2° |
| C29 | C30 | C31 | H29 | 60.0° | 175.8° |
| C29 | C30 | C31 | H30 | 60.0° | 55.8° |
| C28 | N27 | C25 | H31 | 180.0° | 180.0° |
| C28 | N27 | C25 | O26 | 23.2° | 5.0° |
| C28 | N27 | C25 | C15 | 157.7° | 175.0° |
| N27 | C28 | C29 | H22 | 45.1° | 53.9° |
| N27 | C28 | C29 | H23 | 162.2° | 66.1° |
| C32 | C30 | C31 | H24 | 114.0° | 120.0° |
| C32 | C30 | C29 | H22 | 179.3° | 66.3° |
| C32 | C30 | C29 | H23 | 62.3° | 53.7° |
| C30 | C32 | H25 | H26 | 120.0° | 120.0° |
| C30 | C32 | H25 | H27 | 120.0° | 120.0° |
| C30 | C32 | H26 | H27 | 120.0° | 120.0° |
| C32 | C30 | C31 | H28 | 49.5° | 55.9° |
| C32 | C30 | C31 | H29 | 169.5° | 64.2° |
| C32 | C30 | C31 | H30 | 70.5° | 175.8° |
| C31 | C30 | C29 | H22 | 51.7° | 53.7° |
| C31 | C30 | C29 | H23 | 65.4° | 173.7° |
| C31 | C30 | C32 | H25 | 50.7° | 180.0° |
| C31 | C30 | C32 | H26 | 69.3° | 60.0° |
| C31 | C30 | C32 | H27 | 170.7° | 60.0° |
| C30 | C31 | H28 | H29 | 120.0° | 120.0° |
| C30 | C31 | H28 | H30 | 120.0° | 120.0° |
| C30 | C31 | H29 | H30 | 120.0° | 120.0° |
| N27 | C25 | O26 | C15 | 179.2° | 179.9° |
| N27 | C25 | C15 | C16 | 22.0° | 60.0° |
| N27 | C25 | C15 | N14 | 107.6° | 180.0° |
| C25 | N27 | C28 | H21 | 28.9° | 31.5° |
| N27 | C25 | C15 | H32 | 136.1° | 60.0° |
| O26 | C25 | C15 | C16 | 158.9° | 120.0° |
| O26 | C25 | C15 | N14 | 71.5° | 0.0° |
| O26 | C25 | N27 | H31 | 156.8° | 175.0° |
| O26 | C25 | C15 | H32 | 44.8° | 120.0° |
| C25 | C15 | C16 | N14 | 132.6° | 120.0° |
| C25 | C15 | C16 | H32 | 114.3° | 120.0° |
| C25 | C15 | C16 | C17 | 157.8° | 175.0° |
| C25 | C15 | N14 | H32 | 116.0° | 120.0° |
| C25 | C15 | N14 | C12 | 43.6° | 155.0° |
| C15 | C25 | N27 | H31 | 22.3° | 5.0° |
| C25 | C15 | C16 | H33 | 37.0° | 55.0° |
| C25 | C15 | C16 | H34 | 81.4° | 65.0° |
| C25 | C15 | N14 | H44 | 136.4° | 25.0° |
| C15 | C16 | C17 | H33 | 120.8° | 120.0° |
| C15 | C16 | C17 | H34 | 120.8° | 120.0° |
| C15 | C16 | C17 | C18 | 63.6° | 90.3° |
| C16 | C15 | N14 | H32 | 112.4° | 120.0° |
| C15 | C16 | C17 | C22 | 116.7° | 90.0° |
| C16 | C15 | N14 | C12 | 88.0° | 85.0° |
| C15 | C16 | H33 | H34 | 117.4° | 120.0° |
| C16 | C15 | N14 | H44 | 92.0° | 95.0° |
| C16 | C17 | C18 | C19 | 180.0° | 179.7° |
| C16 | C17 | C18 | C22 | 179.7° | 179.7° |
| C17 | C16 | C15 | N14 | 69.6° | 65.0° |
| C16 | C17 | C22 | C21 | 180.0° | 180.0° |
| C17 | C16 | C15 | H32 | 43.5° | 55.0° |
| C17 | C16 | H33 | H34 | 117.4° | 120.0° |
| C16 | C17 | C22 | H35 | 0.0° | 0.0° |
| C16 | C17 | C18 | H43 | 0.0° | 0.3° |
| C19 | C18 | C17 | H43 | 180.0° | 179.5° |
| C18 | C19 | C20 | H42 | 180.0° | 179.7° |
| C19 | C18 | C17 | C22 | 0.3° | 0.6° |
| C18 | C19 | C20 | C21 | 0.1° | 0.2° |
| C18 | C19 | C20 | C23 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 0.2° | 0.5° |
| C18 | C17 | C22 | C21 | 0.4° | 0.3° |
| C18 | C17 | C16 | H33 | 57.2° | 149.7° |
| C18 | C17 | C16 | H34 | 175.5° | 29.7° |
| C18 | C17 | C22 | H35 | 179.7° | 179.7° |
| C17 | C18 | C19 | H42 | 179.8° | 179.8° |
| C15 | N14 | C12 | H44 | 180.0° | 180.0° |
| C15 | N14 | C12 | O13 | 7.5° | 0.2° |
| C15 | N14 | C12 | C8 | 172.0° | 180.0° |
| N14 | C15 | C16 | H33 | 169.6° | 175.0° |
| N14 | C15 | C16 | H34 | 51.2° | 55.0° |
| C19 | C20 | C21 | C23 | 179.8° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.1° |
| C19 | C20 | C23 | N24 | 143.8° | 90.0° |
| C19 | C20 | C21 | H36 | 179.8° | 180.0° |
| C19 | C20 | C23 | H37 | 95.9° | 30.0° |
| C19 | C20 | C23 | H38 | 23.5° | 150.0° |
| C20 | C19 | C18 | H43 | 179.8° | 180.0° |
| C17 | C22 | C21 | C20 | 0.3° | 0.0° |
| C17 | C22 | C21 | H35 | 180.0° | 180.0° |
| C22 | C17 | C16 | H33 | 122.5° | 30.0° |
| C22 | C17 | C16 | H34 | 4.1° | 150.0° |
| C17 | C22 | C21 | H36 | 179.7° | 179.9° |
| C22 | C17 | C18 | H43 | 179.7° | 180.0° |
| N14 | C12 | O13 | C8 | 179.4° | 179.8° |
| N14 | C12 | C8 | C7 | 119.9° | 79.7° |
| N14 | C12 | C8 | N9 | 118.7° | 160.2° |
| C12 | N14 | C15 | H32 | 159.6° | 35.0° |
| N14 | C12 | C8 | H45 | 1.1° | 40.3° |
| O13 | C12 | C8 | C7 | 60.6° | 100.0° |
| O13 | C12 | C8 | N9 | 60.8° | 20.0° |
| O13 | C12 | N14 | H44 | 172.5° | 179.7° |
| O13 | C12 | C8 | H45 | 178.4° | 140.0° |
| C20 | C21 | C22 | H36 | 180.0° | 179.9° |
| C21 | C20 | C23 | N24 | 36.4° | 90.0° |
| C20 | C21 | C22 | H35 | 179.7° | 180.0° |
| C21 | C20 | C23 | H37 | 83.9° | 150.1° |
| C21 | C20 | C23 | H38 | 156.7° | 30.0° |
| C21 | C20 | C19 | H42 | 179.9° | 179.9° |
| C23 | C20 | C21 | C22 | 180.0° | 180.0° |
| C20 | C23 | N24 | H37 | 120.3° | 119.9° |
| C20 | C23 | N24 | H38 | 120.3° | 120.0° |
| C23 | C20 | C21 | H36 | 0.0° | 0.1° |
| C20 | C23 | H37 | H38 | 119.1° | 120.0° |
| C20 | C23 | N24 | H39 | 180.0° | 56.0° |
| C20 | C23 | N24 | H40 | 60.0° | 180.0° |
| C23 | C20 | C19 | H42 | 0.0° | 0.0° |
| C12 | C8 | C7 | N9 | 117.7° | 120.0° |
| C12 | C8 | C7 | H45 | 121.4° | 120.0° |
| C12 | C8 | N9 | H45 | 116.9° | 120.0° |
| C12 | C8 | C7 | C3 | 177.8° | 175.0° |
| C12 | C8 | N9 | N10 | 108.9° | 175.0° |
| C8 | C12 | N14 | H44 | 8.0° | 0.0° |
| C12 | C8 | C7 | H47 | 61.5° | 65.0° |
| C12 | C8 | C7 | H48 | 57.1° | 55.0° |
| N24 | C23 | H37 | H38 | 119.1° | 120.0° |
| C23 | N24 | H39 | H40 | 120.0° | 123.9° |
| C7 | C8 | N9 | H45 | 120.0° | 120.0° |
| C8 | C7 | C3 | H47 | 120.7° | 120.0° |
| C8 | C7 | C3 | H48 | 120.7° | 120.0° |
| C7 | C8 | N9 | N10 | 128.1° | 65.0° |
| C8 | C7 | C3 | C4 | 109.6° | 90.0° |
| C8 | C7 | C3 | C2 | 71.0° | 89.7° |
| C8 | C7 | H47 | H48 | 117.9° | 120.0° |
| N9 | C8 | C7 | C3 | 64.5° | 65.0° |
| C8 | N9 | N10 | N11 | 178.0° | 7.6° |
| N9 | C8 | C7 | H47 | 56.2° | 55.0° |
| N9 | C8 | C7 | H48 | 174.8° | 175.0° |
| C7 | C3 | C4 | C2 | 179.5° | 179.7° |
| C7 | C3 | C4 | C5 | 179.8° | 180.0° |
| C7 | C3 | C2 | C1 | 179.9° | 180.0° |
| C3 | C7 | C8 | H45 | 56.4° | 55.0° |
| C3 | C7 | H47 | H48 | 117.9° | 120.0° |
| C7 | C3 | C2 | H49 | 0.1° | 0.0° |
| C7 | C3 | C4 | H50 | 0.2° | 0.0° |
| N10 | N9 | C8 | H45 | 8.1° | 55.0° |
| C3 | C4 | C5 | H50 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.3° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | C7 | H47 | 129.8° | 30.0° |
| C4 | C3 | C7 | H48 | 11.1° | 150.0° |
| C4 | C3 | C2 | H49 | 179.6° | 179.7° |
| C3 | C4 | C5 | H51 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C3 | C2 | C1 | H49 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.1° |
| C2 | C3 | C7 | H47 | 49.7° | 150.3° |
| C2 | C3 | C7 | H48 | 168.3° | 30.3° |
| C2 | C3 | C4 | H50 | 179.7° | 179.7° |
| C3 | C2 | C1 | H53 | 179.6° | 180.0° |
| C4 | C5 | C6 | H51 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.0° | 0.2° |
| C4 | C5 | C6 | H52 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C2 | C1 | C6 | H53 | 180.0° | 180.0° |
| C2 | C1 | C6 | H52 | 179.9° | 180.0° |
| C5 | C6 | C1 | H52 | 180.0° | 179.8° |
| C6 | C5 | C4 | H50 | 179.9° | 180.0° |
| C5 | C6 | C1 | H53 | 179.9° | 179.8° |
| C6 | C1 | C2 | H49 | 179.7° | 179.9° |
| C1 | C6 | C5 | H51 | 180.0° | 179.8° |
| H1 | C51 | H2 | H3 | 120.0° | 120.1° |
| H4 | C47 | C46 | H6 | 28.1° | 180.0° |
| H4 | C47 | C46 | H7 | 90.7° | 60.0° |
| H5 | C47 | C46 | H6 | 90.7° | 60.0° |
| H5 | C47 | C46 | H7 | 150.5° | NaN° |
| H6 | C46 | C36 | H8 | 63.8° | 175.0° |
| H7 | C46 | C36 | H8 | 55.0° | 65.0° |
| H8 | C36 | C37 | H9 | 145.8° | 175.0° |
| H8 | C36 | C37 | H10 | 97.8° | 65.0° |
| H8 | C36 | N35 | H20 | 164.3° | 145.0° |
| H11 | C43 | C42 | H12 | 0.0° | 0.1° |
| H13 | C44 | N45 | H15 | 59.3° | 64.0° |
| H13 | C44 | N45 | H16 | 179.3° | 59.9° |
| H14 | C44 | N45 | H15 | 59.3° | 176.1° |
| H14 | C44 | N45 | H16 | 60.7° | 60.0° |
| H18 | C40 | C39 | H19 | 0.0° | 0.0° |
| H21 | C28 | C29 | H22 | 162.1° | 66.1° |
| H21 | C28 | C29 | H23 | 80.8° | 173.9° |
| H21 | C28 | N27 | H31 | 151.1° | 148.5° |
| H22 | C29 | C30 | H24 | 63.9° | 173.7° |
| H23 | C29 | C30 | H24 | 179.0° | 66.3° |
| H24 | C30 | C32 | H25 | 63.4° | 60.0° |
| H24 | C30 | C32 | H26 | 176.6° | 60.0° |
| H24 | C30 | C32 | H27 | 56.7° | 180.0° |
| H24 | C30 | C31 | H28 | 64.5° | 175.9° |
| H24 | C30 | C31 | H29 | 55.5° | 55.8° |
| H24 | C30 | C31 | H30 | 175.5° | 64.2° |
| H25 | C32 | H26 | H27 | 120.0° | 120.0° |
| H28 | C31 | H29 | H30 | 120.0° | 119.9° |
| H32 | C15 | C16 | H33 | 77.3° | 65.0° |
| H32 | C15 | C16 | H34 | 164.3° | 175.0° |
| H32 | C15 | N14 | H44 | 20.4° | 145.0° |
| H35 | C22 | C21 | H36 | 0.3° | 0.1° |
| H37 | C23 | N24 | H39 | 59.7° | 63.9° |
| H37 | C23 | N24 | H40 | 179.7° | 60.0° |
| H38 | C23 | N24 | H39 | 59.7° | 176.0° |
| H38 | C23 | N24 | H40 | 60.4° | 60.0° |
| H42 | C19 | C18 | H43 | 0.2° | 0.3° |
| H45 | C8 | C7 | H47 | 177.1° | 175.0° |
| H45 | C8 | C7 | H48 | 64.2° | 65.0° |
| H49 | C2 | C1 | H53 | 0.4° | 0.1° |
| H50 | C4 | C5 | H51 | 0.1° | 0.0° |
| H51 | C5 | C6 | H52 | 0.0° | 0.1° |
| H52 | C6 | C1 | H53 | 0.2° | 0.1° |
