39W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | F13 | sing | 1.35Å | 1.33Å | |
| C2 | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| C2 | N7 | sing | 1.34Å | 1.38Å | Aromatic |
| C3 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | O11 | sing | 1.36Å | 1.37Å | |
| C4 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C10 | sing | 1.42Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | C15 | sing | 1.48Å | 1.45Å | |
| C8 | C9 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | N7 | doub | 1.32Å | 1.38Å | Aromatic |
| C12 | O11 | sing | 1.43Å | 1.43Å | |
| O14 | C23 | sing | 1.43Å | 1.42Å | |
| O14 | C10 | sing | 1.36Å | 1.37Å | |
| C15 | S17 | sing | 1.76Å | 1.59Å | Aromatic |
| C15 | N16 | doub | 1.30Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.34Å | 1.38Å | Aromatic |
| C18 | N16 | sing | 1.31Å | 1.36Å | Aromatic |
| C18 | C20 | sing | 1.51Å | 1.52Å | |
| C19 | S17 | sing | 1.76Å | 1.59Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.54Å | 1.52Å | |
| C23 | C26 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C32 | N31 | sing | 1.47Å | 1.47Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C33 | N31 | sing | 1.48Å | 1.48Å | |
| C34 | C35 | sing | 1.53Å | 1.54Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C36 | C37 | sing | 1.50Å | 1.52Å | |
| C37 | C38 | doub | 1.31Å | 1.35Å | |
| C38 | C42 | sing | 1.50Å | 1.53Å | |
| O50 | S47 | doub | 1.42Å | 1.44Å | |
| S47 | O49 | doub | 1.42Å | 1.45Å | |
| S47 | C48 | sing | 1.81Å | 1.81Å | |
| S47 | N45 | sing | 1.66Å | 1.63Å | |
| C48 | C53 | sing | 1.53Å | 1.53Å | |
| C48 | C52 | sing | 1.53Å | 1.48Å | |
| C48 | C51 | sing | 1.53Å | 1.53Å | |
| C53 | C52 | sing | 1.53Å | 1.57Å | |
| N45 | C44 | sing | 1.35Å | 1.37Å | |
| C44 | O46 | doub | 1.21Å | 1.20Å | |
| C44 | C41 | sing | 1.50Å | 1.51Å | |
| C41 | C43 | sing | 1.53Å | 1.47Å | |
| C41 | C42 | sing | 1.53Å | 1.56Å | |
| C41 | N40 | sing | 1.49Å | 1.46Å | |
| C43 | C42 | sing | 1.53Å | 1.51Å | |
| N31 | C28 | sing | 1.36Å | 1.40Å | |
| C28 | O30 | doub | 1.22Å | 1.23Å | |
| C28 | C25 | sing | 1.51Å | 1.53Å | |
| C25 | N27 | sing | 1.47Å | 1.45Å | |
| N40 | C29 | sing | 1.37Å | 1.37Å | |
| C29 | O39 | doub | 1.22Å | 1.21Å | |
| C29 | N27 | sing | 1.35Å | 1.36Å | |
| N27 | C26 | sing | 1.46Å | 1.47Å | |
| C10 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.53Å | 1.54Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C32 | H17 | sing | 1.09Å | 1.10Å | |
| C33 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.10Å | 1.10Å | |
| C34 | H20 | sing | 1.09Å | 1.10Å | |
| C34 | H21 | sing | 1.09Å | 1.10Å | |
| C35 | H22 | sing | 1.09Å | 1.10Å | |
| C35 | H23 | sing | 1.09Å | 1.10Å | |
| C36 | H24 | sing | 1.09Å | 1.10Å | |
| C36 | H25 | sing | 1.09Å | 1.10Å | |
| C37 | H26 | sing | 1.08Å | 1.08Å | |
| C38 | H27 | sing | 1.08Å | 1.08Å | |
| C53 | H28 | sing | 1.09Å | 1.10Å | |
| C53 | H29 | sing | 1.09Å | 1.10Å | |
| C52 | H30 | sing | 1.09Å | 1.10Å | |
| C52 | H31 | sing | 1.09Å | 1.10Å | |
| C51 | H32 | sing | 1.09Å | 1.10Å | |
| C51 | H33 | sing | 1.09Å | 1.10Å | |
| C51 | H34 | sing | 1.09Å | 1.10Å | |
| N45 | H35 | sing | 0.97Å | 1.00Å | |
| C43 | H36 | sing | 1.09Å | 1.10Å | |
| C43 | H37 | sing | 1.09Å | 1.10Å | |
| C42 | H38 | sing | 1.10Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| N40 | H40 | sing | 0.97Å | 1.00Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C9 | H43 | sing | 1.08Å | 1.08Å | |
| C20 | H44 | sing | 1.09Å | 1.10Å | |
| C22 | H45 | sing | 1.09Å | 1.10Å | |
| C22 | H46 | sing | 1.09Å | 1.10Å | |
| C22 | H47 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 119.4° | 119.6° |
| C2 | C1 | F13 | 120.1° | 120.2° |
| C1 | C2 | C4 | 119.8° | 119.1° |
| C1 | C2 | N7 | 120.8° | 120.9° |
| C3 | C1 | F13 | 120.6° | 120.2° |
| C1 | C3 | C5 | 120.3° | 120.7° |
| C1 | C3 | O11 | 123.4° | 119.7° |
| C4 | C2 | N7 | 119.5° | 120.0° |
| C2 | C4 | C6 | 120.4° | 119.8° |
| C2 | C4 | C10 | 120.3° | 119.1° |
| C2 | N7 | C8 | 119.7° | 121.4° |
| C5 | C3 | O11 | 116.3° | 119.6° |
| C3 | C5 | C6 | 120.6° | 120.8° |
| C3 | C5 | H1 | 119.7° | 119.6° |
| C3 | O11 | C12 | 127.6° | 117.0° |
| C6 | C4 | C10 | 119.3° | 121.1° |
| C4 | C6 | C5 | 119.6° | 119.9° |
| C4 | C6 | H2 | 120.2° | 120.1° |
| C4 | C10 | O14 | 117.1° | 120.9° |
| C4 | C10 | C9 | 119.8° | 118.2° |
| C6 | C5 | H1 | 119.7° | 119.6° |
| C5 | C6 | H2 | 120.2° | 120.0° |
| C15 | C8 | C9 | 119.8° | 119.3° |
| C15 | C8 | N7 | 119.1° | 119.2° |
| C8 | C15 | S17 | 124.6° | 125.4° |
| C8 | C15 | N16 | 125.6° | 125.5° |
| C9 | C8 | N7 | 121.0° | 121.5° |
| C8 | C9 | C10 | 119.7° | 119.8° |
| C8 | C9 | H43 | 120.1° | 120.1° |
| O11 | C12 | H3 | 109.5° | 109.5° |
| O11 | C12 | H4 | 109.5° | 109.5° |
| O11 | C12 | H5 | 109.5° | 109.5° |
| C23 | O14 | C10 | 125.6° | 117.0° |
| O14 | C23 | C24 | 111.5° | 110.4° |
| O14 | C23 | C26 | 110.8° | 110.4° |
| O14 | C23 | H12 | 111.0° | 110.5° |
| O14 | C10 | C9 | 123.1° | 120.9° |
| S17 | C15 | N16 | 109.7° | 109.1° |
| C15 | S17 | C19 | 98.2° | 89.8° |
| C15 | N16 | C18 | 111.4° | 117.1° |
| C19 | C18 | N16 | 113.0° | 115.8° |
| C19 | C18 | C20 | 122.1° | 122.1° |
| C18 | C19 | S17 | 106.8° | 108.2° |
| C18 | C19 | H7 | 126.6° | 125.9° |
| N16 | C18 | C20 | 123.2° | 122.1° |
| C18 | C20 | C21 | 113.3° | 109.5° |
| C18 | C20 | C22 | 110.2° | 109.5° |
| C18 | C20 | H44 | 107.4° | 109.5° |
| S17 | C19 | H7 | 126.6° | 125.9° |
| C21 | C20 | C22 | 111.0° | 109.4° |
| C20 | C21 | H9 | 109.5° | 109.5° |
| C20 | C21 | H10 | 109.5° | 109.5° |
| C20 | C21 | H11 | 109.4° | 109.5° |
| C21 | C20 | H44 | 107.3° | 109.5° |
| C24 | C23 | C26 | 104.0° | 104.7° |
| C23 | C24 | C25 | 103.2° | 106.0° |
| C24 | C23 | H12 | 109.6° | 110.4° |
| C23 | C24 | H13 | 111.0° | 110.0° |
| C23 | C24 | H14 | 111.0° | 110.2° |
| C23 | C26 | N27 | 104.5° | 108.2° |
| C26 | C23 | H12 | 109.6° | 110.3° |
| C23 | C26 | H41 | 110.7° | 109.5° |
| C23 | C26 | H42 | 110.7° | 109.6° |
| C24 | C25 | C28 | 108.2° | 110.6° |
| C24 | C25 | N27 | 103.0° | 108.1° |
| C25 | C24 | H13 | 111.0° | 110.2° |
| C25 | C24 | H14 | 111.0° | 110.3° |
| C24 | C25 | H39 | 111.8° | 110.4° |
| C32 | N31 | C33 | 110.2° | 121.3° |
| C32 | N31 | C28 | 122.8° | 123.5° |
| N31 | C32 | H15 | 109.5° | 109.5° |
| N31 | C32 | H16 | 109.4° | 109.4° |
| N31 | C32 | H17 | 109.5° | 109.5° |
| C34 | C33 | N31 | 118.3° | 109.7° |
| C33 | C34 | C35 | 117.4° | 110.6° |
| C34 | C33 | H18 | 107.2° | 110.4° |
| C34 | C33 | H19 | 107.2° | 109.0° |
| C33 | C34 | H20 | 107.5° | 110.4° |
| C33 | C34 | H21 | 107.5° | 109.0° |
| C33 | N31 | C28 | 127.0° | 115.2° |
| N31 | C33 | H18 | 107.2° | 109.9° |
| N31 | C33 | H19 | 107.2° | 108.7° |
| C34 | C35 | C36 | 105.2° | 109.6° |
| C35 | C34 | H20 | 107.5° | 109.5° |
| C35 | C34 | H21 | 107.5° | 108.6° |
| C34 | C35 | H22 | 110.5° | 109.4° |
| C34 | C35 | H23 | 110.5° | 109.6° |
| C35 | C36 | C37 | 115.3° | 110.4° |
| C36 | C35 | H22 | 110.5° | 109.3° |
| C36 | C35 | H23 | 110.5° | 109.5° |
| C35 | C36 | H24 | 108.0° | 109.0° |
| C35 | C36 | H25 | 108.0° | 109.2° |
| C36 | C37 | C38 | 124.6° | 120.4° |
| C37 | C36 | H24 | 108.0° | 109.9° |
| C37 | C36 | H25 | 108.0° | 109.1° |
| C36 | C37 | H26 | 117.7° | 120.1° |
| C37 | C38 | C42 | 125.2° | 119.5° |
| C38 | C37 | H26 | 117.7° | 119.5° |
| C37 | C38 | H27 | 117.4° | 119.8° |
| C38 | C42 | C41 | 125.2° | 117.8° |
| C38 | C42 | C43 | 130.1° | 119.3° |
| C42 | C38 | H27 | 117.4° | 120.7° |
| C38 | C42 | H38 | 111.3° | 115.0° |
| O50 | S47 | O49 | 107.4° | 121.0° |
| O50 | S47 | C48 | 110.1° | 110.5° |
| O50 | S47 | N45 | 111.5° | 104.3° |
| O49 | S47 | C48 | 109.4° | 110.6° |
| O49 | S47 | N45 | 109.4° | 104.3° |
| C48 | S47 | N45 | 109.0° | 104.4° |
| S47 | C48 | C53 | 112.2° | 117.5° |
| S47 | C48 | C52 | 120.2° | 117.5° |
| S47 | C48 | C51 | 115.8° | 115.5° |
| S47 | N45 | C44 | 121.0° | 120.0° |
| S47 | N45 | H35 | 119.5° | 120.0° |
| C53 | C48 | C52 | 63.1° | 60.0° |
| C53 | C48 | C51 | 110.7° | 117.5° |
| C48 | C53 | C52 | 57.1° | 60.0° |
| C48 | C53 | H28 | 120.5° | 117.5° |
| C48 | C53 | H29 | 120.5° | 117.5° |
| C52 | C48 | C51 | 121.1° | 117.5° |
| C48 | C52 | C53 | 59.8° | 60.0° |
| C48 | C52 | H30 | 120.0° | 117.5° |
| C48 | C52 | H31 | 120.0° | 117.5° |
| C48 | C51 | H32 | 109.5° | 109.4° |
| C48 | C51 | H33 | 109.5° | 109.5° |
| C48 | C51 | H34 | 109.4° | 109.5° |
| C52 | C53 | H28 | 120.5° | 117.5° |
| C52 | C53 | H29 | 120.5° | 117.5° |
| C53 | C52 | H30 | 120.1° | 117.5° |
| C53 | C52 | H31 | 120.0° | 117.5° |
| N45 | C44 | O46 | 117.5° | 120.0° |
| N45 | C44 | C41 | 124.9° | 120.0° |
| C44 | N45 | H35 | 119.5° | 120.0° |
| O46 | C44 | C41 | 117.5° | 120.0° |
| C44 | C41 | C43 | 118.3° | 117.8° |
| C44 | C41 | C42 | 121.5° | 119.1° |
| C44 | C41 | N40 | 115.2° | 115.5° |
| C43 | C41 | C42 | 59.4° | 60.0° |
| C43 | C41 | N40 | 117.9° | 118.1° |
| C41 | C43 | C42 | 63.4° | 60.0° |
| C41 | C43 | H36 | 119.4° | 117.5° |
| C41 | C43 | H37 | 119.4° | 117.3° |
| C42 | C41 | N40 | 113.1° | 115.0° |
| C41 | C42 | C43 | 57.2° | 60.0° |
| C41 | C42 | H38 | 110.9° | 117.3° |
| C41 | N40 | C29 | 119.8° | 113.3° |
| C41 | N40 | H40 | 120.1° | 122.9° |
| C42 | C43 | H36 | 119.5° | 117.5° |
| C42 | C43 | H37 | 119.4° | 117.7° |
| C43 | C42 | H38 | 111.7° | 116.4° |
| N31 | C28 | O30 | 119.9° | 119.6° |
| N31 | C28 | C25 | 122.4° | 121.5° |
| O30 | C28 | C25 | 117.7° | 118.9° |
| C28 | C25 | N27 | 108.6° | 108.2° |
| C28 | C25 | H39 | 111.6° | 111.2° |
| C25 | N27 | C29 | 124.1° | 123.3° |
| C25 | N27 | C26 | 111.7° | 109.5° |
| N27 | C25 | H39 | 113.0° | 108.3° |
| N40 | C29 | O39 | 120.2° | 121.0° |
| N40 | C29 | N27 | 119.4° | 120.6° |
| C29 | N40 | H40 | 120.1° | 123.8° |
| O39 | C29 | N27 | 120.5° | 118.4° |
| C29 | N27 | C26 | 124.1° | 127.2° |
| N27 | C26 | H41 | 110.7° | 109.8° |
| N27 | C26 | H42 | 110.7° | 110.0° |
| C10 | C9 | H43 | 120.1° | 120.1° |
| C22 | C20 | H44 | 107.3° | 109.5° |
| C20 | C22 | H45 | 109.5° | 109.4° |
| C20 | C22 | H46 | 109.5° | 109.5° |
| C20 | C22 | H47 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.4° | 109.5° |
| H3 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H11 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.5° | 109.4° |
| H13 | C24 | H14 | 109.5° | 110.0° |
| H15 | C32 | H16 | 109.5° | 109.5° |
| H15 | C32 | H17 | 109.5° | 109.5° |
| H16 | C32 | H17 | 109.5° | 109.5° |
| H18 | C33 | H19 | 109.5° | 109.1° |
| H20 | C34 | H21 | 109.5° | 108.6° |
| H22 | C35 | H23 | 109.4° | 109.4° |
| H24 | C36 | H25 | 109.4° | 109.1° |
| H28 | C53 | H29 | 109.4° | 115.6° |
| H30 | C52 | H31 | 109.5° | 115.6° |
| H32 | C51 | H33 | 109.5° | 109.4° |
| H32 | C51 | H34 | 109.5° | 109.5° |
| H33 | C51 | H34 | 109.5° | 109.4° |
| H36 | C43 | H37 | 109.4° | 115.6° |
| H41 | C26 | H42 | 109.5° | 109.8° |
| H45 | C22 | H46 | 109.5° | 109.4° |
| H45 | C22 | H47 | 109.5° | 109.5° |
| H46 | C22 | H47 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | F13 | 179.8° | 179.7° |
| C1 | C2 | C4 | N7 | 179.2° | 180.0° |
| C2 | C1 | C3 | C5 | 0.2° | 0.0° |
| C2 | C1 | C3 | O11 | 178.5° | 180.0° |
| C1 | C2 | C4 | C6 | 0.1° | 0.0° |
| C1 | C2 | C4 | C10 | 180.0° | 180.0° |
| C1 | C2 | N7 | C8 | 179.3° | 179.9° |
| C3 | C1 | C2 | C4 | 0.0° | 0.0° |
| C3 | C1 | C2 | N7 | 179.2° | 180.0° |
| C1 | C3 | C5 | O11 | 178.8° | 180.0° |
| C1 | C3 | C5 | C6 | 0.3° | 0.1° |
| C1 | C3 | O11 | C12 | 42.3° | 180.0° |
| C1 | C3 | C5 | H1 | 179.7° | 180.0° |
| F13 | C1 | C2 | C4 | 179.8° | 179.7° |
| F13 | C1 | C2 | N7 | 0.6° | 0.3° |
| F13 | C1 | C3 | C5 | 180.0° | 179.7° |
| F13 | C1 | C3 | O11 | 1.3° | 0.3° |
| C2 | C4 | C6 | C10 | 179.9° | 180.0° |
| C2 | C4 | C6 | C5 | 0.0° | 0.0° |
| C4 | C2 | N7 | C8 | 1.5° | 0.1° |
| C2 | C4 | C10 | O14 | 179.8° | 180.0° |
| C2 | C4 | C10 | C9 | 0.0° | 0.0° |
| C2 | C4 | C6 | H2 | 180.0° | 180.0° |
| N7 | C2 | C4 | C6 | 179.3° | 180.0° |
| N7 | C2 | C4 | C10 | 0.8° | 0.1° |
| C2 | N7 | C8 | C15 | 179.3° | 179.9° |
| C2 | N7 | C8 | C9 | 1.6° | 0.1° |
| C3 | C5 | C6 | C4 | 0.2° | 0.1° |
| C3 | C5 | C6 | H1 | 180.0° | 179.9° |
| C5 | C3 | O11 | C12 | 139.0° | 0.0° |
| C3 | C5 | C6 | H2 | 179.8° | 180.0° |
| O11 | C3 | C5 | C6 | 178.5° | 179.9° |
| O11 | C3 | C5 | H1 | 1.5° | 0.0° |
| C3 | O11 | C12 | H3 | 180.0° | 60.0° |
| C3 | O11 | C12 | H4 | 60.0° | 60.0° |
| C3 | O11 | C12 | H5 | 60.0° | 180.0° |
| C4 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C4 | C10 | O14 | 0.2° | 0.0° |
| C6 | C4 | C10 | C9 | 180.0° | 180.0° |
| C4 | C6 | C5 | H1 | 179.8° | 180.0° |
| C10 | C4 | C6 | C5 | 179.9° | 179.9° |
| C4 | C10 | C9 | C8 | 0.1° | 0.0° |
| C4 | C10 | O14 | C23 | 175.3° | 174.6° |
| C4 | C10 | O14 | C9 | 179.8° | 180.0° |
| C10 | C4 | C6 | H2 | 0.0° | 0.0° |
| C4 | C10 | C9 | H43 | 179.9° | 180.0° |
| C15 | C8 | C9 | N7 | 177.7° | 180.0° |
| C8 | C15 | S17 | N16 | 176.2° | 179.7° |
| C8 | C15 | N16 | C18 | 168.2° | 180.0° |
| C8 | C15 | S17 | C19 | 173.1° | 180.0° |
| C15 | C8 | C9 | C10 | 178.6° | 180.0° |
| C15 | C8 | C9 | H43 | 1.4° | 0.0° |
| C8 | C9 | C10 | O14 | 179.9° | 180.0° |
| C9 | C8 | C15 | S17 | 179.9° | 0.0° |
| C9 | C8 | C15 | N16 | 4.3° | 179.7° |
| C8 | C9 | C10 | H43 | 180.0° | 180.0° |
| N7 | C8 | C15 | S17 | 2.2° | 179.9° |
| N7 | C8 | C15 | N16 | 173.4° | 0.3° |
| N7 | C8 | C9 | C10 | 0.9° | 0.1° |
| N7 | C8 | C9 | H43 | 179.1° | 179.9° |
| O11 | C12 | H3 | H4 | 120.0° | 120.0° |
| O11 | C12 | H3 | H5 | 120.0° | 120.0° |
| O11 | C12 | H4 | H5 | 120.0° | 120.0° |
| O14 | C23 | C24 | C26 | 119.5° | 118.8° |
| O14 | C23 | C24 | H12 | 123.4° | 122.5° |
| O14 | C23 | C26 | H12 | 122.9° | 122.4° |
| O14 | C23 | C24 | C25 | 154.7° | 136.2° |
| O14 | C23 | C26 | N27 | 142.0° | 137.8° |
| C23 | O14 | C10 | C9 | 4.9° | 5.4° |
| O14 | C23 | C24 | H13 | 86.3° | 104.7° |
| O14 | C23 | C24 | H14 | 35.7° | 16.8° |
| O14 | C23 | C26 | H41 | 22.8° | 18.2° |
| O14 | C23 | C26 | H42 | 98.8° | 102.3° |
| C10 | O14 | C23 | C24 | 144.4° | 156.1° |
| C10 | O14 | C23 | C26 | 100.3° | 88.7° |
| C10 | O14 | C23 | H12 | 21.8° | 33.6° |
| O14 | C10 | C9 | H43 | 0.1° | 0.0° |
| C15 | S17 | C19 | C18 | 2.5° | 0.2° |
| S17 | C15 | N16 | C18 | 8.0° | 0.3° |
| C15 | S17 | C19 | H7 | 177.5° | 179.9° |
| C15 | N16 | C18 | C19 | 10.2° | 0.1° |
| C15 | N16 | C18 | C20 | 175.9° | 179.8° |
| N16 | C15 | S17 | C19 | 3.1° | 0.3° |
| C19 | C18 | N16 | C20 | 165.7° | 179.9° |
| C18 | C19 | S17 | H7 | 180.0° | 179.9° |
| C19 | C18 | C20 | C21 | 174.1° | 85.0° |
| C19 | C18 | C20 | C22 | 60.9° | 35.0° |
| C19 | C18 | C20 | H44 | 55.7° | 155.0° |
| N16 | C18 | C19 | S17 | 7.6° | 0.1° |
| N16 | C18 | C20 | C21 | 9.7° | 94.9° |
| N16 | C18 | C20 | C22 | 134.7° | 145.1° |
| N16 | C18 | C19 | H7 | 172.4° | 180.0° |
| N16 | C18 | C20 | H44 | 108.8° | 25.1° |
| C20 | C18 | C19 | S17 | 173.5° | 180.0° |
| C18 | C20 | C21 | C22 | 124.6° | 120.0° |
| C18 | C20 | C21 | H44 | 118.5° | 120.0° |
| C18 | C20 | C22 | H44 | 116.7° | 120.0° |
| C20 | C18 | C19 | H7 | 6.5° | 0.1° |
| C18 | C20 | C21 | H9 | 180.0° | 60.0° |
| C18 | C20 | C21 | H10 | 60.0° | 180.0° |
| C18 | C20 | C21 | H11 | 60.0° | 60.0° |
| C18 | C20 | C22 | H45 | 180.0° | 60.1° |
| C18 | C20 | C22 | H46 | 60.0° | 180.0° |
| C18 | C20 | C22 | H47 | 60.0° | 60.0° |
| C21 | C20 | C22 | H44 | 117.0° | 120.0° |
| C20 | C21 | H9 | H10 | 120.0° | 120.1° |
| C20 | C21 | H9 | H11 | 120.0° | 120.0° |
| C20 | C21 | H10 | H11 | 119.9° | 120.0° |
| C21 | C20 | C22 | H45 | 53.6° | 179.9° |
| C21 | C20 | C22 | H46 | 173.6° | 60.0° |
| C21 | C20 | C22 | H47 | 66.4° | 60.0° |
| C24 | C23 | C26 | H12 | 117.2° | 118.8° |
| C23 | C24 | C25 | H13 | 119.0° | 119.0° |
| C23 | C24 | C25 | H14 | 119.0° | 119.3° |
| C23 | C24 | C25 | C28 | 149.8° | 128.4° |
| C23 | C24 | C25 | N27 | 34.9° | 10.1° |
| C24 | C23 | C26 | N27 | 22.1° | 19.0° |
| C23 | C24 | H13 | H14 | 122.9° | 121.6° |
| C23 | C24 | C25 | H39 | 86.8° | 108.1° |
| C24 | C23 | C26 | H41 | 97.1° | 100.7° |
| C24 | C23 | C26 | H42 | 141.3° | 138.9° |
| C26 | C23 | C24 | C25 | 35.3° | 17.4° |
| C23 | C26 | N27 | C25 | 0.1° | 13.2° |
| C23 | C26 | N27 | C29 | 176.5° | 167.1° |
| C23 | C26 | N27 | H41 | 119.2° | 119.4° |
| C23 | C26 | N27 | H42 | 119.2° | 119.7° |
| C26 | C23 | C24 | H13 | 154.3° | 136.6° |
| C26 | C23 | C24 | H14 | 83.7° | 102.0° |
| C23 | C26 | H41 | H42 | 122.3° | 120.4° |
| C24 | C25 | C28 | N31 | 118.7° | 101.5° |
| C24 | C25 | C28 | O30 | 62.8° | 79.0° |
| C24 | C25 | C28 | N27 | 111.2° | 118.2° |
| C24 | C25 | C28 | H39 | 123.5° | 123.0° |
| C24 | C25 | N27 | H39 | 120.9° | 119.6° |
| C24 | C25 | N27 | C29 | 154.5° | 178.4° |
| C24 | C25 | N27 | C26 | 22.1° | 1.8° |
| C25 | C24 | C23 | H12 | 81.9° | 101.3° |
| C25 | C24 | H13 | H14 | 122.9° | 121.9° |
| C32 | N31 | C33 | C34 | 120.0° | 73.3° |
| C32 | N31 | C33 | C28 | 178.8° | 179.7° |
| C32 | N31 | C28 | O30 | 179.7° | 173.2° |
| C32 | N31 | C28 | C25 | 1.2° | 7.3° |
| N31 | C32 | H15 | H16 | 120.0° | 120.0° |
| N31 | C32 | H15 | H17 | 120.0° | 120.0° |
| N31 | C32 | H16 | H17 | 120.0° | 120.0° |
| C32 | N31 | C33 | H18 | 118.7° | 165.2° |
| C32 | N31 | C33 | H19 | 1.2° | 45.8° |
| C34 | C33 | N31 | H18 | 121.3° | 121.6° |
| C34 | C33 | N31 | H19 | 121.3° | 119.1° |
| C33 | C34 | C35 | H20 | 121.1° | 121.9° |
| C33 | C34 | C35 | H21 | 121.1° | 119.6° |
| C33 | C34 | C35 | C36 | 140.4° | 92.1° |
| C34 | C33 | N31 | C28 | 61.2° | 107.1° |
| C34 | C33 | H18 | H19 | 116.0° | 119.8° |
| C33 | C34 | H20 | H21 | 116.4° | 119.5° |
| C33 | C34 | C35 | H22 | 21.1° | 148.1° |
| C33 | C34 | C35 | H23 | 100.2° | 28.1° |
| N31 | C33 | C34 | C35 | 35.4° | 100.4° |
| C33 | N31 | C28 | O30 | 1.7° | 6.4° |
| C33 | N31 | C28 | C25 | 179.8° | 173.1° |
| C33 | N31 | C32 | H15 | 180.0° | 90.0° |
| C33 | N31 | C32 | H16 | 60.0° | 150.0° |
| C33 | N31 | C32 | H17 | 60.0° | 30.0° |
| N31 | C33 | H18 | H19 | 116.0° | 119.1° |
| N31 | C33 | C34 | H20 | 156.6° | 21.0° |
| N31 | C33 | C34 | H21 | 85.7° | 140.3° |
| C34 | C35 | C36 | H22 | 119.3° | 119.9° |
| C34 | C35 | C36 | H23 | 119.4° | 120.3° |
| C34 | C35 | C36 | C37 | 171.0° | 147.4° |
| C35 | C34 | C33 | H18 | 156.7° | 20.9° |
| C35 | C34 | C33 | H19 | 85.9° | 140.7° |
| C35 | C34 | H20 | H21 | 116.4° | 118.5° |
| C34 | C35 | H22 | H23 | 122.0° | 120.1° |
| C34 | C35 | C36 | H24 | 50.2° | 91.8° |
| C34 | C35 | C36 | H25 | 68.1° | 27.3° |
| C35 | C36 | C37 | H24 | 120.8° | 120.3° |
| C35 | C36 | C37 | H25 | 120.9° | 120.1° |
| C35 | C36 | C37 | C38 | 107.5° | 127.7° |
| C36 | C35 | C34 | H20 | 98.4° | 29.8° |
| C36 | C35 | C34 | H21 | 19.3° | 148.3° |
| C36 | C35 | H22 | H23 | 122.0° | 119.9° |
| C35 | C36 | H24 | H25 | 117.3° | 119.2° |
| C35 | C36 | C37 | H26 | 72.5° | 52.0° |
| C36 | C37 | C38 | H26 | 180.0° | 179.7° |
| C36 | C37 | C38 | C42 | 1.9° | 0.4° |
| C37 | C36 | C35 | H22 | 69.6° | 27.5° |
| C37 | C36 | C35 | H23 | 51.7° | 92.3° |
| C37 | C36 | H24 | H25 | 117.4° | 119.6° |
| C36 | C37 | C38 | H27 | 178.1° | 179.6° |
| C37 | C38 | C42 | H27 | 180.0° | 180.0° |
| C37 | C38 | C42 | C41 | 127.4° | 99.0° |
| C37 | C38 | C42 | C43 | 158.4° | 168.3° |
| C38 | C37 | C36 | H24 | 131.7° | 7.4° |
| C38 | C37 | C36 | H25 | 13.4° | 112.2° |
| C37 | C38 | C42 | H38 | 10.7° | 46.0° |
| C38 | C42 | C41 | C44 | 12.3° | 2.4° |
| C38 | C42 | C43 | C41 | 110.8° | 107.0° |
| C38 | C42 | C41 | H38 | 138.2° | 144.2° |
| C38 | C42 | C41 | N40 | 131.4° | 141.1° |
| C38 | C42 | C43 | H38 | 147.7° | 145.2° |
| C42 | C38 | C37 | H26 | 178.1° | 179.2° |
| C38 | C42 | C43 | H36 | 138.8° | 145.5° |
| C38 | C42 | C43 | H37 | 0.4° | 0.2° |
| O50 | S47 | O49 | C48 | 119.5° | 131.5° |
| O50 | S47 | O49 | N45 | 121.2° | 116.7° |
| O50 | S47 | C48 | N45 | 122.6° | 111.6° |
| O50 | S47 | C48 | C53 | 76.8° | 68.4° |
| O50 | S47 | C48 | C52 | 147.6° | 0.3° |
| O50 | S47 | C48 | C51 | 51.6° | 145.9° |
| O50 | S47 | N45 | C44 | 74.1° | 51.1° |
| O50 | S47 | N45 | H35 | 105.9° | 128.9° |
| O49 | S47 | C48 | N45 | 119.6° | 111.6° |
| O49 | S47 | C48 | C53 | 41.0° | 68.4° |
| O49 | S47 | C48 | C52 | 29.8° | 137.0° |
| O49 | S47 | C48 | C51 | 169.4° | 77.3° |
| O49 | S47 | N45 | C44 | 44.5° | 178.9° |
| O49 | S47 | N45 | H35 | 135.5° | 1.1° |
| S47 | C48 | C53 | C52 | 113.7° | 107.5° |
| S47 | C48 | C53 | C51 | 131.0° | 145.0° |
| S47 | C48 | C52 | C51 | 159.7° | 145.0° |
| C48 | S47 | N45 | C44 | 164.1° | 65.0° |
| S47 | C48 | C53 | H28 | 137.7° | 145.0° |
| S47 | C48 | C53 | H29 | 5.0° | 0.0° |
| S47 | C48 | C52 | H30 | 8.2° | 0.0° |
| S47 | C48 | C52 | H31 | 149.3° | 145.0° |
| S47 | C48 | C51 | H32 | 180.0° | 85.6° |
| S47 | C48 | C51 | H33 | 60.0° | 154.4° |
| S47 | C48 | C51 | H34 | 60.0° | 34.4° |
| C48 | S47 | N45 | H35 | 15.9° | 115.0° |
| N45 | S47 | C48 | C53 | 160.6° | 180.0° |
| N45 | S47 | C48 | C52 | 89.8° | 111.3° |
| N45 | S47 | C48 | C51 | 71.0° | 34.3° |
| S47 | N45 | C44 | H35 | 180.0° | 180.0° |
| S47 | N45 | C44 | O46 | 1.6° | 0.0° |
| S47 | N45 | C44 | C41 | 178.4° | 180.0° |
| C53 | C48 | C52 | C51 | 99.0° | 107.5° |
| C48 | C53 | C52 | H28 | 108.7° | 107.5° |
| C48 | C53 | C52 | H29 | 108.7° | 107.5° |
| C48 | C53 | H28 | H29 | 146.3° | 145.7° |
| C53 | C48 | C52 | H30 | 109.4° | 107.5° |
| C53 | C48 | C52 | H31 | 109.4° | 107.5° |
| C53 | C48 | C51 | H32 | 50.8° | 60.1° |
| C53 | C48 | C51 | H33 | 170.9° | 59.9° |
| C53 | C48 | C51 | H34 | 69.2° | 179.9° |
| C48 | C52 | H30 | H31 | 144.8° | 145.7° |
| C52 | C48 | C51 | H32 | 19.4° | 128.7° |
| C52 | C48 | C51 | H33 | 100.6° | 8.8° |
| C52 | C48 | C51 | H34 | 139.4° | 111.2° |
| C51 | C48 | C53 | H28 | 6.6° | 0.0° |
| C51 | C48 | C53 | H29 | 136.0° | 145.0° |
| C51 | C48 | C52 | H30 | 151.6° | 145.0° |
| C51 | C48 | C52 | H31 | 10.4° | 0.1° |
| C48 | C51 | H32 | H33 | 120.0° | 120.0° |
| C48 | C51 | H32 | H34 | 120.0° | 120.0° |
| C48 | C51 | H33 | H34 | 120.0° | 120.0° |
| C52 | C53 | H28 | H29 | 146.3° | 145.7° |
| C53 | C52 | H30 | H31 | 144.8° | 145.7° |
| N45 | C44 | O46 | C41 | 177.0° | 180.0° |
| N45 | C44 | C41 | C43 | 151.3° | 136.4° |
| N45 | C44 | C41 | C42 | 139.0° | 154.4° |
| N45 | C44 | C41 | N40 | 4.0° | 11.0° |
| O46 | C44 | C41 | C43 | 25.4° | 43.7° |
| O46 | C44 | C41 | C42 | 44.2° | 25.6° |
| O46 | C44 | C41 | N40 | 172.8° | 168.9° |
| O46 | C44 | N45 | H35 | 178.4° | 180.0° |
| C44 | C41 | C43 | C42 | 111.8° | 109.3° |
| C44 | C41 | C43 | N40 | 146.5° | 146.5° |
| C44 | C41 | C42 | N40 | 143.7° | 143.5° |
| C44 | C41 | N40 | C29 | 97.6° | 79.4° |
| C41 | C44 | N45 | H35 | 1.6° | 0.0° |
| C44 | C41 | C43 | H36 | 137.8° | 143.2° |
| C44 | C41 | C43 | H37 | 1.4° | 1.5° |
| C44 | C41 | C42 | H38 | 150.5° | 146.6° |
| C44 | C41 | N40 | H40 | 82.5° | 100.6° |
| C43 | C41 | C42 | N40 | 109.8° | 109.3° |
| C41 | C43 | C42 | H36 | 110.4° | 107.5° |
| C41 | C43 | C42 | H37 | 110.4° | 107.2° |
| C43 | C41 | N40 | C29 | 114.9° | 133.4° |
| C41 | C43 | H36 | H37 | 142.9° | 145.4° |
| C43 | C41 | C42 | H38 | 103.0° | 106.3° |
| C43 | C41 | N40 | H40 | 65.1° | 46.7° |
| C42 | C41 | N40 | C29 | 48.5° | 65.5° |
| C41 | C42 | C38 | H27 | 52.6° | 81.1° |
| C42 | C41 | N40 | H40 | 131.5° | 114.6° |
| C41 | N40 | C29 | H40 | 180.0° | 179.9° |
| C41 | N40 | C29 | O39 | 2.8° | 19.1° |
| C41 | N40 | C29 | N27 | 177.9° | 159.1° |
| N40 | C41 | C43 | H36 | 8.7° | 3.3° |
| N40 | C41 | C43 | H37 | 147.9° | 148.0° |
| N40 | C41 | C42 | H38 | 6.8° | 3.1° |
| C43 | C42 | C38 | H27 | 21.6° | 11.7° |
| C42 | C43 | H36 | H37 | 142.9° | 146.0° |
| N31 | C28 | O30 | C25 | 178.6° | 179.5° |
| N31 | C28 | C25 | N27 | 130.1° | 140.3° |
| C28 | N31 | C32 | H15 | 1.1° | 90.4° |
| C28 | N31 | C32 | H16 | 118.8° | 29.6° |
| C28 | N31 | C32 | H17 | 121.2° | 149.6° |
| C28 | N31 | C33 | H18 | 60.1° | 14.5° |
| C28 | N31 | C33 | H19 | 177.5° | 133.8° |
| N31 | C28 | C25 | H39 | 4.8° | 21.5° |
| O30 | C28 | C25 | N27 | 48.4° | 39.2° |
| O30 | C28 | C25 | H39 | 173.7° | 158.0° |
| C28 | C25 | N27 | H39 | 124.5° | 120.6° |
| C28 | C25 | N27 | C29 | 39.8° | 61.8° |
| C28 | C25 | N27 | C26 | 136.7° | 118.0° |
| C28 | C25 | C24 | H13 | 91.2° | 112.6° |
| C28 | C25 | C24 | H14 | 30.8° | 9.1° |
| C25 | N27 | C29 | N40 | 177.3° | 170.6° |
| C25 | N27 | C29 | O39 | 3.4° | 7.6° |
| C25 | N27 | C29 | C26 | 176.1° | 179.7° |
| N27 | C25 | C24 | H13 | 153.9° | 129.1° |
| N27 | C25 | C24 | H14 | 84.1° | 109.2° |
| C25 | N27 | C26 | H41 | 119.3° | 106.3° |
| C25 | N27 | C26 | H42 | 119.2° | 132.9° |
| N40 | C29 | O39 | N27 | 179.3° | 178.2° |
| N40 | C29 | N27 | C26 | 1.2° | 9.2° |
| O39 | C29 | N27 | C26 | 179.5° | 172.6° |
| O39 | C29 | N40 | H40 | 177.2° | 160.9° |
| C29 | N27 | C25 | H39 | 84.6° | 58.8° |
| N27 | C29 | N40 | H40 | 2.1° | 21.0° |
| C29 | N27 | C26 | H41 | 57.3° | 73.5° |
| C29 | N27 | C26 | H42 | 64.3° | 47.4° |
| N27 | C26 | C23 | H12 | 95.1° | 99.8° |
| C26 | N27 | C25 | H39 | 98.8° | 121.4° |
| N27 | C26 | H41 | H42 | 122.3° | 121.0° |
| C22 | C20 | C21 | H9 | 55.4° | 60.0° |
| C22 | C20 | C21 | H10 | 64.6° | 60.1° |
| C22 | C20 | C21 | H11 | 175.4° | 180.0° |
| C20 | C22 | H45 | H46 | 120.0° | 120.0° |
| C20 | C22 | H45 | H47 | 120.0° | 120.0° |
| C20 | C22 | H46 | H47 | 120.0° | 120.0° |
| H1 | C5 | C6 | H2 | 0.2° | 0.0° |
| H3 | C12 | H4 | H5 | 120.0° | 120.0° |
| H9 | C21 | H10 | H11 | 120.0° | 119.9° |
| H9 | C21 | C20 | H44 | 61.5° | 180.0° |
| H10 | C21 | C20 | H44 | 178.4° | 60.0° |
| H11 | C21 | C20 | H44 | 58.5° | 60.0° |
| H12 | C23 | C24 | H13 | 37.1° | 17.8° |
| H12 | C23 | C24 | H14 | 159.1° | 139.3° |
| H12 | C23 | C26 | H41 | 145.7° | 140.5° |
| H12 | C23 | C26 | H42 | 24.2° | 20.1° |
| H13 | C24 | C25 | H39 | 32.2° | 10.9° |
| H14 | C24 | C25 | H39 | 154.2° | 132.6° |
| H15 | C32 | H16 | H17 | 120.0° | 120.0° |
| H18 | C33 | C34 | H20 | 82.2° | 142.2° |
| H18 | C33 | C34 | H21 | 35.5° | 98.5° |
| H19 | C33 | C34 | H20 | 35.3° | 97.9° |
| H19 | C33 | C34 | H21 | 153.0° | 21.3° |
| H20 | C34 | C35 | H22 | 142.3° | 90.0° |
| H20 | C34 | C35 | H23 | 20.9° | 150.1° |
| H21 | C34 | C35 | H22 | 100.0° | 28.5° |
| H21 | C34 | C35 | H23 | 138.7° | 91.4° |
| H22 | C35 | C36 | H24 | 169.5° | 148.3° |
| H22 | C35 | C36 | H25 | 51.2° | 92.6° |
| H23 | C35 | C36 | H24 | 69.2° | 28.5° |
| H23 | C35 | C36 | H25 | 172.6° | 147.6° |
| H24 | C36 | C37 | H26 | 48.3° | 172.2° |
| H25 | C36 | C37 | H26 | 166.6° | 68.1° |
| H26 | C37 | C38 | H27 | 1.9° | 0.8° |
| H27 | C38 | C42 | H38 | 169.4° | 134.0° |
| H28 | C53 | C52 | H30 | 141.9° | 145.0° |
| H28 | C53 | C52 | H31 | 0.7° | 0.0° |
| H29 | C53 | C52 | H30 | 0.7° | 0.0° |
| H29 | C53 | C52 | H31 | 141.9° | 145.0° |
| H32 | C51 | H33 | H34 | 120.0° | 120.0° |
| H36 | C43 | C42 | H38 | 8.8° | 0.3° |
| H37 | C43 | C42 | H38 | 148.1° | 145.0° |
| H44 | C20 | C22 | H45 | 63.3° | 60.0° |
| H44 | C20 | C22 | H46 | 56.7° | 60.0° |
| H44 | C20 | C22 | H47 | 176.7° | 180.0° |
| H45 | C22 | H46 | H47 | 120.0° | 120.0° |
