2S1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C35 | C36 | sing | 1.51Å | 1.51Å | |
| C35 | C34 | sing | 1.53Å | 1.54Å | |
| O11 | C12 | sing | 1.43Å | 1.43Å | |
| O11 | C7 | sing | 1.36Å | 1.37Å | |
| C41 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C40 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | CL2 | sing | 1.74Å | 1.72Å | |
| C37 | C38 | doub | 1.38Å | 1.38Å | Aromatic |
| C34 | N33 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C39 | C38 | sing | 1.38Å | 1.37Å | Aromatic |
| C39 | CL1 | sing | 1.74Å | 1.72Å | |
| BR | C5 | sing | 1.89Å | 1.90Å | |
| C5 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | O13 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| O13 | C14 | sing | 1.43Å | 1.44Å | |
| N33 | C30 | sing | 1.46Å | 1.47Å | |
| N33 | C44 | sing | 1.35Å | 1.38Å | |
| C30 | C22 | sing | 1.53Å | 1.54Å | |
| O31 | C22 | sing | 1.43Å | 1.42Å | |
| C3 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.48Å | |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| N1 | C21 | sing | 1.46Å | 1.46Å | |
| C44 | C46 | sing | 1.51Å | 1.52Å | |
| C44 | O45 | doub | 1.21Å | 1.23Å | |
| C2 | O4 | doub | 1.22Å | 1.21Å | |
| C46 | C47 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| O58 | C49 | doub | 1.21Å | 1.22Å | |
| C53 | C52 | doub | 1.39Å | 1.40Å | Aromatic |
| C53 | C54 | sing | 1.39Å | 1.40Å | Aromatic |
| C49 | C52 | sing | 1.48Å | 1.47Å | |
| C49 | N48 | sing | 1.34Å | 1.36Å | |
| C52 | C51 | sing | 1.41Å | 1.42Å | Aromatic |
| C54 | C55 | doub | 1.38Å | 1.38Å | Aromatic |
| N48 | C47 | sing | 1.46Å | 1.47Å | |
| N48 | C50 | sing | 1.35Å | 1.35Å | |
| C20 | C15 | sing | 1.51Å | 1.52Å | |
| C51 | C50 | sing | 1.48Å | 1.48Å | |
| C51 | C56 | doub | 1.39Å | 1.40Å | Aromatic |
| C55 | C56 | sing | 1.39Å | 1.40Å | Aromatic |
| C50 | O57 | doub | 1.21Å | 1.23Å | |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| O23 | C17 | sing | 1.36Å | 1.37Å | |
| O23 | C24 | sing | 1.36Å | 1.37Å | |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C24 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C32 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C32 | H17 | sing | 1.08Å | 1.08Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| C34 | H19 | sing | 1.09Å | 1.10Å | |
| C35 | H20 | sing | 1.09Å | 1.10Å | |
| C35 | H21 | sing | 1.09Å | 1.10Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H28 | sing | 1.08Å | 1.08Å | |
| O31 | H29 | sing | 0.97Å | 0.95Å | |
| C38 | H30 | sing | 1.08Å | 1.08Å | |
| C40 | H31 | sing | 1.08Å | 1.08Å | |
| C41 | H32 | sing | 1.08Å | 1.08Å | |
| C46 | H33 | sing | 1.09Å | 1.10Å | |
| C46 | H34 | sing | 1.09Å | 1.10Å | |
| C47 | H35 | sing | 1.09Å | 1.10Å | |
| C47 | H36 | sing | 1.09Å | 1.10Å | |
| C53 | H37 | sing | 1.08Å | 1.08Å | |
| C54 | H38 | sing | 1.08Å | 1.08Å | |
| C55 | H39 | sing | 1.08Å | 1.08Å | |
| C56 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | C35 | C34 | 109.7° | 109.5° |
| C35 | C36 | C41 | 119.8° | 120.0° |
| C35 | C36 | C37 | 120.7° | 120.0° |
| C36 | C35 | H20 | 109.4° | 109.4° |
| C36 | C35 | H21 | 109.4° | 109.4° |
| C35 | C34 | N33 | 111.2° | 109.4° |
| C35 | C34 | H18 | 109.0° | 109.5° |
| C35 | C34 | H19 | 109.0° | 109.5° |
| C34 | C35 | H20 | 109.4° | 109.5° |
| C34 | C35 | H21 | 109.4° | 109.5° |
| C12 | O11 | C7 | 120.4° | 117.0° |
| O11 | C12 | H2 | 109.5° | 109.4° |
| O11 | C12 | H3 | 109.5° | 109.5° |
| O11 | C12 | H4 | 109.5° | 109.5° |
| O11 | C7 | C6 | 117.2° | 120.0° |
| O11 | C7 | C8 | 123.2° | 119.9° |
| C36 | C41 | C40 | 119.3° | 120.0° |
| C41 | C36 | C37 | 119.3° | 120.0° |
| C36 | C41 | H32 | 120.4° | 120.0° |
| C41 | C40 | C39 | 119.9° | 120.0° |
| C41 | C40 | H31 | 120.0° | 120.0° |
| C40 | C41 | H32 | 120.3° | 120.0° |
| C36 | C37 | CL2 | 124.7° | 120.0° |
| C36 | C37 | C38 | 121.2° | 120.0° |
| C40 | C39 | C38 | 121.1° | 120.0° |
| C40 | C39 | CL1 | 123.4° | 120.0° |
| C39 | C40 | H31 | 120.0° | 120.0° |
| CL2 | C37 | C38 | 114.1° | 120.0° |
| C37 | C38 | C39 | 119.2° | 120.0° |
| C37 | C38 | H30 | 120.4° | 120.0° |
| C34 | N33 | C30 | 116.4° | 120.0° |
| C34 | N33 | C44 | 124.6° | 120.0° |
| N33 | C34 | H18 | 109.0° | 109.4° |
| N33 | C34 | H19 | 109.0° | 109.5° |
| C7 | C6 | C5 | 120.8° | 120.2° |
| C6 | C7 | C8 | 119.4° | 120.2° |
| C7 | C6 | H23 | 119.6° | 119.9° |
| C6 | C5 | BR | 117.0° | 120.0° |
| C6 | C5 | C3 | 120.3° | 119.9° |
| C5 | C6 | H23 | 119.6° | 119.9° |
| C7 | C8 | O13 | 121.2° | 120.0° |
| C7 | C8 | C9 | 119.7° | 120.0° |
| C38 | C39 | CL1 | 115.6° | 120.0° |
| C39 | C38 | H30 | 120.4° | 120.0° |
| BR | C5 | C3 | 122.7° | 120.1° |
| C5 | C3 | C9 | 118.8° | 119.9° |
| C5 | C3 | C2 | 123.4° | 120.0° |
| O13 | C8 | C9 | 119.1° | 120.0° |
| C8 | O13 | C14 | 120.7° | 117.0° |
| C8 | C9 | C3 | 121.0° | 119.9° |
| C8 | C9 | H1 | 119.5° | 120.1° |
| O13 | C14 | H5 | 109.5° | 109.5° |
| O13 | C14 | H6 | 109.5° | 109.5° |
| O13 | C14 | H7 | 109.5° | 109.4° |
| C30 | N33 | C44 | 118.9° | 120.0° |
| N33 | C30 | C22 | 111.0° | 109.5° |
| N33 | C30 | H15 | 109.1° | 109.5° |
| N33 | C30 | H16 | 109.1° | 109.5° |
| N33 | C44 | C46 | 121.8° | 120.0° |
| N33 | C44 | O45 | 119.4° | 120.1° |
| C30 | C22 | O31 | 112.1° | 109.4° |
| C30 | C22 | C21 | 109.2° | 109.5° |
| C30 | C22 | H13 | 106.0° | 109.4° |
| C22 | C30 | H15 | 109.1° | 109.5° |
| C22 | C30 | H16 | 109.1° | 109.5° |
| O31 | C22 | C21 | 115.3° | 109.5° |
| O31 | C22 | H13 | 107.4° | 109.5° |
| C22 | O31 | H29 | 109.5° | 114.0° |
| C9 | C3 | C2 | 117.8° | 120.1° |
| C3 | C9 | H1 | 119.5° | 120.0° |
| C3 | C2 | N1 | 119.9° | 120.0° |
| C3 | C2 | O4 | 119.4° | 120.0° |
| C22 | C21 | N1 | 111.4° | 109.5° |
| C22 | C21 | C20 | 110.7° | 109.4° |
| C22 | C21 | H12 | 107.6° | 109.5° |
| C21 | C22 | H13 | 106.3° | 109.5° |
| C2 | N1 | C21 | 123.9° | 120.0° |
| N1 | C2 | O4 | 120.7° | 120.0° |
| C2 | N1 | H22 | 118.1° | 120.0° |
| N1 | C21 | C20 | 111.3° | 109.5° |
| N1 | C21 | H12 | 108.3° | 109.5° |
| C21 | N1 | H22 | 118.1° | 120.0° |
| C46 | C44 | O45 | 118.8° | 120.0° |
| C44 | C46 | C47 | 114.9° | 109.5° |
| C44 | C46 | H33 | 108.1° | 109.5° |
| C44 | C46 | H34 | 108.1° | 109.5° |
| C46 | C47 | N48 | 109.5° | 109.5° |
| C47 | C46 | H33 | 108.1° | 109.5° |
| C47 | C46 | H34 | 108.1° | 109.4° |
| C46 | C47 | H35 | 109.5° | 109.5° |
| C46 | C47 | H36 | 109.5° | 109.4° |
| C21 | C20 | C15 | 110.4° | 109.5° |
| C21 | C20 | H10 | 109.3° | 109.5° |
| C21 | C20 | H11 | 109.2° | 109.5° |
| C20 | C21 | H12 | 107.4° | 109.4° |
| O58 | C49 | C52 | 124.2° | 125.7° |
| O58 | C49 | N48 | 127.5° | 125.6° |
| C52 | C53 | C54 | 119.7° | 119.7° |
| C53 | C52 | C49 | 134.5° | 134.3° |
| C53 | C52 | C51 | 119.3° | 119.8° |
| C52 | C53 | H37 | 120.2° | 120.1° |
| C53 | C54 | C55 | 121.8° | 120.5° |
| C54 | C53 | H37 | 120.1° | 120.1° |
| C53 | C54 | H38 | 119.1° | 119.7° |
| C52 | C49 | N48 | 108.2° | 108.6° |
| C49 | C52 | C51 | 106.0° | 105.9° |
| C49 | N48 | C47 | 125.3° | 124.5° |
| C49 | N48 | C50 | 111.2° | 111.1° |
| C52 | C51 | C50 | 106.4° | 105.9° |
| C52 | C51 | C56 | 119.3° | 119.9° |
| C54 | C55 | C56 | 118.4° | 120.5° |
| C55 | C54 | H38 | 119.1° | 119.8° |
| C54 | C55 | H39 | 120.8° | 119.8° |
| C47 | N48 | C50 | 123.5° | 124.4° |
| N48 | C47 | H35 | 109.5° | 109.5° |
| N48 | C47 | H36 | 109.5° | 109.4° |
| N48 | C50 | C51 | 108.1° | 108.6° |
| N48 | C50 | O57 | 126.9° | 125.7° |
| C20 | C15 | C16 | 120.0° | 120.0° |
| C20 | C15 | C32 | 120.1° | 120.0° |
| C15 | C20 | H10 | 109.3° | 109.5° |
| C15 | C20 | H11 | 109.2° | 109.5° |
| C50 | C51 | C56 | 134.1° | 134.3° |
| C51 | C50 | O57 | 124.9° | 125.7° |
| C51 | C56 | C55 | 121.4° | 119.7° |
| C51 | C56 | H40 | 119.3° | 120.2° |
| C56 | C55 | H39 | 120.8° | 119.7° |
| C55 | C56 | H40 | 119.3° | 120.1° |
| C15 | C16 | C17 | 119.9° | 119.9° |
| C16 | C15 | C32 | 119.9° | 120.1° |
| C15 | C16 | H8 | 120.1° | 120.0° |
| C16 | C17 | O23 | 119.5° | 120.0° |
| C16 | C17 | C18 | 118.9° | 119.9° |
| C17 | C16 | H8 | 120.1° | 120.0° |
| C15 | C32 | C19 | 120.8° | 120.1° |
| C15 | C32 | H17 | 119.6° | 119.9° |
| C26 | C25 | C24 | 119.7° | 120.0° |
| C25 | C26 | C27 | 120.3° | 120.1° |
| C26 | C25 | H25 | 120.1° | 120.0° |
| C25 | C26 | H26 | 119.8° | 120.0° |
| C25 | C24 | O23 | 121.0° | 120.1° |
| C25 | C24 | C29 | 119.7° | 119.9° |
| C24 | C25 | H25 | 120.1° | 120.0° |
| C17 | O23 | C24 | 120.4° | 117.9° |
| O23 | C17 | C18 | 121.6° | 120.1° |
| O23 | C24 | C29 | 119.3° | 120.0° |
| C26 | C27 | C28 | 119.9° | 120.1° |
| C26 | C27 | H14 | 120.0° | 119.9° |
| C27 | C26 | H26 | 119.9° | 119.9° |
| C17 | C18 | C19 | 121.2° | 120.0° |
| C17 | C18 | H24 | 119.4° | 120.0° |
| C24 | C29 | C28 | 120.7° | 119.9° |
| C24 | C29 | H28 | 119.7° | 120.1° |
| C32 | C19 | C18 | 119.4° | 120.0° |
| C32 | C19 | H9 | 120.3° | 120.0° |
| C19 | C32 | H17 | 119.6° | 119.9° |
| C27 | C28 | C29 | 119.7° | 120.1° |
| C28 | C27 | H14 | 120.0° | 120.0° |
| C27 | C28 | H27 | 120.2° | 120.0° |
| C29 | C28 | H27 | 120.1° | 120.0° |
| C28 | C29 | H28 | 119.7° | 120.0° |
| C18 | C19 | H9 | 120.3° | 120.0° |
| C19 | C18 | H24 | 119.4° | 120.0° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H2 | C12 | H4 | 109.5° | 109.4° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.4° | 109.5° |
| H5 | C14 | H7 | 109.4° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.4° |
| H15 | C30 | H16 | 109.5° | 109.4° |
| H18 | C34 | H19 | 109.5° | 109.5° |
| H20 | C35 | H21 | 109.5° | 109.5° |
| H33 | C46 | H34 | 109.5° | 109.5° |
| H35 | C47 | H36 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C36 | C35 | C34 | H20 | 120.0° | 120.0° |
| C36 | C35 | C34 | H21 | 120.0° | 119.9° |
| C35 | C36 | C41 | C37 | 174.9° | 179.8° |
| C35 | C36 | C41 | C40 | 174.6° | 179.7° |
| C35 | C36 | C37 | CL2 | 4.7° | 0.0° |
| C35 | C36 | C37 | C38 | 175.6° | 180.0° |
| C36 | C35 | C34 | N33 | 64.7° | 178.5° |
| C36 | C35 | C34 | H18 | 175.0° | 58.5° |
| C36 | C35 | C34 | H19 | 55.6° | 61.5° |
| C36 | C35 | H20 | H21 | 119.9° | 119.9° |
| C35 | C36 | C41 | H32 | 5.4° | 0.0° |
| C34 | C35 | C36 | C41 | 76.0° | 95.2° |
| C34 | C35 | C36 | C37 | 98.8° | 85.0° |
| C35 | C34 | N33 | H18 | 120.3° | 120.0° |
| C35 | C34 | N33 | H19 | 120.3° | 120.0° |
| C35 | C34 | N33 | C30 | 78.9° | 84.6° |
| C35 | C34 | N33 | C44 | 101.9° | 95.4° |
| C35 | C34 | H18 | H19 | 119.2° | 120.1° |
| C34 | C35 | H20 | H21 | 119.9° | 120.1° |
| C12 | O11 | C7 | C6 | 93.6° | 0.5° |
| C12 | O11 | C7 | C8 | 91.2° | 180.0° |
| O11 | C12 | H2 | H3 | 120.0° | 120.0° |
| O11 | C12 | H2 | H4 | 120.0° | 119.9° |
| O11 | C12 | H3 | H4 | 120.0° | 120.0° |
| O11 | C7 | C6 | C8 | 175.4° | 179.5° |
| O11 | C7 | C6 | C5 | 177.7° | 179.7° |
| O11 | C7 | C8 | O13 | 6.1° | 0.6° |
| O11 | C7 | C8 | C9 | 177.3° | 180.0° |
| C7 | O11 | C12 | H2 | 180.0° | 60.1° |
| C7 | O11 | C12 | H3 | 60.0° | 59.9° |
| C7 | O11 | C12 | H4 | 60.0° | 180.0° |
| O11 | C7 | C6 | H23 | 2.3° | 0.5° |
| C36 | C41 | C40 | H32 | 180.0° | 179.7° |
| C36 | C41 | C40 | C39 | 1.1° | 0.6° |
| C41 | C36 | C37 | CL2 | 179.5° | 179.7° |
| C41 | C36 | C37 | C38 | 0.7° | 0.3° |
| C41 | C36 | C35 | H20 | 163.9° | 144.7° |
| C41 | C36 | C35 | H21 | 44.0° | 24.8° |
| C36 | C41 | C40 | H31 | 178.9° | 179.8° |
| C40 | C41 | C36 | C37 | 0.3° | 0.6° |
| C41 | C40 | C39 | H31 | 180.0° | 179.6° |
| C41 | C40 | C39 | C38 | 0.8° | 0.3° |
| C41 | C40 | C39 | CL1 | 177.2° | 179.7° |
| C36 | C37 | CL2 | C38 | 179.8° | 180.0° |
| C36 | C37 | C38 | C39 | 1.0° | 0.0° |
| C37 | C36 | C35 | H20 | 21.2° | 35.0° |
| C37 | C36 | C35 | H21 | 141.2° | 155.0° |
| C36 | C37 | C38 | H30 | 179.0° | 180.0° |
| C37 | C36 | C41 | H32 | 179.7° | 179.7° |
| C40 | C39 | C38 | C37 | 0.2° | 0.0° |
| C40 | C39 | C38 | CL1 | 178.1° | 180.0° |
| C40 | C39 | C38 | H30 | 179.8° | 180.0° |
| C39 | C40 | C41 | H32 | 178.9° | 179.7° |
| CL2 | C37 | C38 | C39 | 179.2° | 180.0° |
| CL2 | C37 | C38 | H30 | 0.8° | 0.0° |
| C37 | C38 | C39 | H30 | 180.0° | 180.0° |
| C37 | C38 | C39 | CL1 | 178.4° | 180.0° |
| C34 | N33 | C30 | C44 | 179.2° | 179.9° |
| C34 | N33 | C30 | C22 | 103.7° | 84.4° |
| C34 | N33 | C44 | C46 | 0.6° | 0.1° |
| C34 | N33 | C44 | O45 | 177.0° | 180.0° |
| C34 | N33 | C30 | H15 | 136.0° | 155.5° |
| C34 | N33 | C30 | H16 | 16.5° | 35.6° |
| N33 | C34 | H18 | H19 | 119.2° | 120.0° |
| N33 | C34 | C35 | H20 | 55.3° | 58.5° |
| N33 | C34 | C35 | H21 | 175.3° | 61.6° |
| C7 | C6 | C5 | H23 | 180.0° | 179.8° |
| C7 | C6 | C5 | BR | 179.7° | 180.0° |
| C7 | C6 | C5 | C3 | 1.8° | 0.1° |
| C6 | C7 | C8 | O13 | 178.8° | 179.9° |
| C6 | C7 | C8 | C9 | 2.2° | 0.5° |
| C5 | C6 | C7 | C8 | 2.3° | 0.2° |
| C6 | C5 | BR | C3 | 178.5° | 179.9° |
| C6 | C5 | C3 | C9 | 1.2° | 0.1° |
| C6 | C5 | C3 | C2 | 179.8° | 179.7° |
| C7 | C8 | O13 | C9 | 176.6° | 179.4° |
| C7 | C8 | O13 | C14 | 168.8° | 180.0° |
| C7 | C8 | C9 | C3 | 1.6° | 0.5° |
| C7 | C8 | C9 | H1 | 178.4° | 179.5° |
| C8 | C7 | C6 | H23 | 177.7° | 180.0° |
| C38 | C39 | C40 | H31 | 179.2° | 180.0° |
| CL1 | C39 | C38 | H30 | 1.7° | 0.0° |
| CL1 | C39 | C40 | H31 | 2.8° | 0.1° |
| BR | C5 | C3 | C9 | 179.6° | 180.0° |
| BR | C5 | C3 | C2 | 1.3° | 0.2° |
| BR | C5 | C6 | H23 | 0.3° | 0.2° |
| C5 | C3 | C9 | C8 | 1.1° | 0.2° |
| C5 | C3 | C9 | C2 | 179.1° | 179.8° |
| C5 | C3 | C2 | N1 | 122.8° | 179.5° |
| C5 | C3 | C2 | O4 | 57.4° | 0.2° |
| C5 | C3 | C9 | H1 | 178.9° | 179.8° |
| C3 | C5 | C6 | H23 | 178.2° | 179.7° |
| O13 | C8 | C9 | C3 | 178.3° | 180.0° |
| O13 | C8 | C9 | H1 | 1.7° | 0.1° |
| C8 | O13 | C14 | H5 | 180.0° | 180.0° |
| C8 | O13 | C14 | H6 | 60.0° | 60.0° |
| C8 | O13 | C14 | H7 | 60.0° | 60.0° |
| C9 | C8 | O13 | C14 | 14.6° | 0.6° |
| C8 | C9 | C3 | H1 | 180.0° | 180.0° |
| C8 | C9 | C3 | C2 | 179.8° | 180.0° |
| O13 | C14 | H5 | H6 | 120.0° | 120.0° |
| O13 | C14 | H5 | H7 | 120.0° | 120.0° |
| O13 | C14 | H6 | H7 | 120.0° | 120.0° |
| N33 | C30 | C22 | H15 | 120.3° | 120.1° |
| N33 | C30 | C22 | H16 | 120.2° | 120.0° |
| N33 | C30 | C22 | O31 | 95.4° | 65.6° |
| N33 | C30 | C22 | C21 | 135.5° | 174.4° |
| C30 | N33 | C44 | C46 | 178.6° | 180.0° |
| C30 | N33 | C44 | O45 | 3.8° | 0.1° |
| N33 | C30 | C22 | H13 | 21.3° | 54.4° |
| N33 | C30 | H15 | H16 | 119.3° | 120.0° |
| C30 | N33 | C34 | H18 | 41.4° | 155.4° |
| C30 | N33 | C34 | H19 | 160.8° | 35.4° |
| C44 | N33 | C30 | C22 | 75.5° | 95.5° |
| N33 | C44 | C46 | O45 | 177.6° | 180.0° |
| N33 | C44 | C46 | C47 | 160.2° | 180.0° |
| C44 | N33 | C30 | H15 | 44.7° | 24.6° |
| C44 | N33 | C30 | H16 | 164.3° | 144.5° |
| C44 | N33 | C34 | H18 | 137.8° | 24.5° |
| C44 | N33 | C34 | H19 | 18.3° | 144.5° |
| N33 | C44 | C46 | H33 | 39.4° | 60.0° |
| N33 | C44 | C46 | H34 | 79.0° | 60.1° |
| C30 | C22 | O31 | C21 | 125.8° | 120.0° |
| C30 | C22 | O31 | H13 | 115.9° | 119.9° |
| C30 | C22 | C21 | H13 | 113.9° | 120.0° |
| C30 | C22 | C21 | N1 | 56.4° | 58.2° |
| C30 | C22 | C21 | C20 | 179.2° | 178.3° |
| C30 | C22 | C21 | H12 | 62.1° | 61.8° |
| C22 | C30 | H15 | H16 | 119.3° | 119.9° |
| C30 | C22 | O31 | H29 | 180.0° | 55.0° |
| O31 | C22 | C21 | H13 | 118.8° | 120.0° |
| O31 | C22 | C21 | N1 | 70.9° | 61.8° |
| O31 | C22 | C21 | C20 | 53.5° | 58.3° |
| O31 | C22 | C21 | H12 | 170.6° | 178.2° |
| O31 | C22 | C30 | H15 | 144.3° | 54.5° |
| O31 | C22 | C30 | H16 | 24.8° | 174.4° |
| C9 | C3 | C2 | N1 | 58.1° | 0.3° |
| C9 | C3 | C2 | O4 | 121.7° | 179.9° |
| C3 | C2 | N1 | O4 | 179.8° | 179.7° |
| C3 | C2 | N1 | C21 | 177.2° | 175.9° |
| C2 | C3 | C9 | H1 | 0.2° | 0.0° |
| C3 | C2 | N1 | H22 | 2.8° | 4.1° |
| C22 | C21 | N1 | C2 | 123.9° | 115.1° |
| C22 | C21 | N1 | C20 | 124.1° | 120.0° |
| C22 | C21 | N1 | H12 | 118.2° | 120.0° |
| C22 | C21 | C20 | H12 | 117.2° | 120.0° |
| C22 | C21 | C20 | C15 | 171.8° | 175.0° |
| C22 | C21 | C20 | H10 | 68.0° | 55.0° |
| C22 | C21 | C20 | H11 | 51.7° | 65.0° |
| C21 | C22 | C30 | H15 | 15.2° | 65.6° |
| C21 | C22 | C30 | H16 | 104.3° | 54.4° |
| C22 | C21 | N1 | H22 | 56.0° | 65.0° |
| C21 | C22 | O31 | H29 | 54.2° | 65.0° |
| C2 | N1 | C21 | H22 | 180.0° | 179.9° |
| C2 | N1 | C21 | C20 | 112.0° | 125.0° |
| C2 | N1 | C21 | H12 | 5.8° | 5.0° |
| C21 | N1 | C2 | O4 | 2.7° | 4.4° |
| N1 | C21 | C20 | H12 | 118.3° | 120.0° |
| N1 | C21 | C20 | C15 | 63.7° | 65.0° |
| N1 | C21 | C20 | H10 | 56.4° | 175.0° |
| N1 | C21 | C20 | H11 | 176.2° | 55.0° |
| N1 | C21 | C22 | H13 | 170.3° | 178.2° |
| C44 | C46 | C47 | H33 | 120.8° | 120.0° |
| C44 | C46 | C47 | H34 | 120.8° | 120.0° |
| C44 | C46 | C47 | N48 | 176.0° | 180.0° |
| C44 | C46 | H33 | H34 | 117.5° | 120.1° |
| C44 | C46 | C47 | H35 | 64.0° | 60.0° |
| C44 | C46 | C47 | H36 | 56.0° | 60.0° |
| O45 | C44 | C46 | C47 | 22.2° | 0.0° |
| O45 | C44 | C46 | H33 | 143.1° | 120.0° |
| O45 | C44 | C46 | H34 | 98.6° | 120.0° |
| O4 | C2 | N1 | H22 | 177.3° | 175.5° |
| C46 | C47 | N48 | C49 | 80.1° | 89.7° |
| C46 | C47 | N48 | H35 | 120.0° | 120.0° |
| C46 | C47 | N48 | H36 | 120.0° | 120.0° |
| C46 | C47 | N48 | C50 | 99.7° | 90.0° |
| C47 | C46 | H33 | H34 | 117.5° | 119.9° |
| C46 | C47 | H35 | H36 | 120.0° | 120.0° |
| C21 | C20 | C15 | H10 | 120.1° | 120.1° |
| C21 | C20 | C15 | H11 | 120.1° | 120.0° |
| C21 | C20 | C15 | C16 | 94.0° | 90.3° |
| C21 | C20 | C15 | C32 | 85.2° | 90.0° |
| C21 | C20 | H10 | H11 | 119.6° | 120.0° |
| C20 | C21 | C22 | H13 | 65.3° | 61.7° |
| C20 | C21 | N1 | H22 | 68.0° | 55.0° |
| O58 | C49 | C52 | C53 | 1.9° | 0.1° |
| O58 | C49 | C52 | N48 | 176.8° | 179.9° |
| O58 | C49 | C52 | C51 | 177.4° | 179.9° |
| O58 | C49 | N48 | C47 | 2.4° | 0.1° |
| O58 | C49 | N48 | C50 | 177.8° | 179.8° |
| C52 | C53 | C54 | H37 | 180.0° | 180.0° |
| C53 | C52 | C49 | C51 | 175.5° | 179.8° |
| C53 | C52 | C49 | N48 | 174.9° | 180.0° |
| C52 | C53 | C54 | C55 | 2.1° | 0.0° |
| C53 | C52 | C51 | C50 | 176.4° | 179.9° |
| C53 | C52 | C51 | C56 | 0.7° | 0.0° |
| C52 | C53 | C54 | H38 | 177.9° | 180.0° |
| C54 | C53 | C52 | C49 | 177.2° | 179.9° |
| C54 | C53 | C52 | C51 | 2.2° | 0.2° |
| C53 | C54 | C55 | H38 | 180.0° | 180.0° |
| C53 | C54 | C55 | C56 | 1.0° | 0.3° |
| C53 | C54 | C55 | H39 | 179.0° | 179.9° |
| C52 | C49 | N48 | C47 | 179.0° | 180.0° |
| C52 | C49 | N48 | C50 | 1.2° | 0.3° |
| C49 | C52 | C51 | C50 | 0.1° | 0.0° |
| C49 | C52 | C51 | C56 | 175.6° | 179.8° |
| C49 | C52 | C53 | H37 | 2.8° | 0.1° |
| N48 | C49 | C52 | C51 | 0.6° | 0.2° |
| C49 | N48 | C47 | C50 | 179.8° | 179.7° |
| C49 | N48 | C50 | C51 | 1.3° | 0.2° |
| C49 | N48 | C50 | O57 | 178.6° | 179.7° |
| C49 | N48 | C47 | H35 | 39.9° | 150.3° |
| C49 | N48 | C47 | H36 | 159.9° | 30.3° |
| C52 | C51 | C50 | N48 | 0.8° | 0.1° |
| C52 | C51 | C50 | C56 | 174.8° | 179.9° |
| C52 | C51 | C56 | C55 | 3.9° | 0.3° |
| C52 | C51 | C50 | O57 | 178.3° | 179.8° |
| C51 | C52 | C53 | H37 | 177.8° | 179.8° |
| C52 | C51 | C56 | H40 | 176.1° | 179.9° |
| C54 | C55 | C56 | C51 | 4.1° | 0.5° |
| C54 | C55 | C56 | H39 | 180.0° | 179.8° |
| C55 | C54 | C53 | H37 | 177.9° | 180.0° |
| C54 | C55 | C56 | H40 | 176.0° | 179.7° |
| C47 | N48 | C50 | C51 | 178.9° | 180.0° |
| C47 | N48 | C50 | O57 | 1.6° | 0.0° |
| N48 | C47 | C46 | H33 | 55.2° | 59.9° |
| N48 | C47 | C46 | H34 | 63.2° | 60.0° |
| N48 | C47 | H35 | H36 | 120.0° | 120.0° |
| N48 | C50 | C51 | O57 | 177.4° | 180.0° |
| N48 | C50 | C51 | C56 | 174.0° | 180.0° |
| C50 | N48 | C47 | H35 | 140.3° | 30.0° |
| C50 | N48 | C47 | H36 | 20.3° | 150.0° |
| C20 | C15 | C16 | C32 | 179.3° | 179.7° |
| C20 | C15 | C16 | C17 | 177.3° | 179.8° |
| C20 | C15 | C32 | C19 | 178.6° | 179.8° |
| C20 | C15 | C16 | H8 | 2.7° | 0.3° |
| C15 | C20 | H10 | H11 | 119.6° | 120.0° |
| C15 | C20 | C21 | H12 | 54.6° | 55.0° |
| C20 | C15 | C32 | H17 | 1.3° | 0.4° |
| C50 | C51 | C56 | C55 | 178.2° | 179.9° |
| C50 | C51 | C56 | H40 | 1.8° | 0.0° |
| C51 | C56 | C55 | H40 | 180.0° | 179.8° |
| C56 | C51 | C50 | O57 | 3.5° | 0.0° |
| C51 | C56 | C55 | H39 | 176.0° | 179.8° |
| C56 | C55 | C54 | H38 | 179.0° | 179.7° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | O23 | 179.3° | 180.0° |
| C15 | C16 | C17 | C18 | 2.1° | 0.0° |
| C16 | C15 | C32 | C19 | 0.6° | 0.1° |
| C16 | C15 | C20 | H10 | 26.1° | 29.7° |
| C16 | C15 | C20 | H11 | 145.9° | 149.7° |
| C16 | C15 | C32 | H17 | 179.4° | 180.0° |
| C17 | C16 | C15 | C32 | 2.0° | 0.1° |
| C16 | C17 | O23 | C18 | 178.5° | 180.0° |
| C16 | C17 | O23 | C24 | 142.6° | 174.8° |
| C16 | C17 | C18 | C19 | 1.0° | 0.0° |
| C16 | C17 | C18 | H24 | 179.0° | 180.0° |
| C15 | C32 | C19 | H17 | 180.0° | 179.9° |
| C15 | C32 | C19 | C18 | 0.5° | 0.1° |
| C32 | C15 | C16 | H8 | 178.1° | 180.0° |
| C15 | C32 | C19 | H9 | 179.5° | 179.9° |
| C32 | C15 | C20 | H10 | 154.6° | 149.9° |
| C32 | C15 | C20 | H11 | 34.9° | 30.0° |
| C26 | C25 | C24 | H25 | 180.0° | 179.9° |
| C26 | C25 | C24 | O23 | 178.2° | 179.7° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C26 | C25 | C24 | C29 | 0.6° | 0.1° |
| C25 | C26 | C27 | C28 | 0.4° | 0.3° |
| C25 | C26 | C27 | H14 | 179.5° | 179.8° |
| C25 | C24 | O23 | C17 | 63.4° | 76.8° |
| C25 | C24 | O23 | C29 | 178.8° | 179.7° |
| C24 | C25 | C26 | C27 | 0.4° | 0.1° |
| C25 | C24 | C29 | C28 | 0.9° | 0.3° |
| C24 | C25 | C26 | H26 | 179.6° | 180.0° |
| C25 | C24 | C29 | H28 | 179.1° | 179.7° |
| C17 | O23 | C24 | C29 | 117.8° | 103.6° |
| O23 | C17 | C18 | C19 | 179.5° | 180.0° |
| O23 | C17 | C16 | H8 | 0.6° | 0.0° |
| O23 | C17 | C18 | H24 | 0.5° | 0.0° |
| C24 | O23 | C17 | C18 | 38.9° | 5.1° |
| O23 | C24 | C29 | C28 | 177.9° | 179.9° |
| O23 | C24 | C25 | H25 | 1.8° | 0.4° |
| O23 | C24 | C29 | H28 | 2.1° | 0.0° |
| C26 | C27 | C28 | H14 | 180.0° | 179.5° |
| C26 | C27 | C28 | C29 | 0.7° | 0.5° |
| C27 | C26 | C25 | H25 | 179.6° | 180.0° |
| C26 | C27 | C28 | H27 | 179.3° | 179.5° |
| C17 | C18 | C19 | C32 | 0.3° | 0.0° |
| C17 | C18 | C19 | H24 | 180.0° | 180.0° |
| C18 | C17 | C16 | H8 | 177.9° | 180.0° |
| C17 | C18 | C19 | H9 | 179.7° | 180.0° |
| C24 | C29 | C28 | C27 | 0.9° | 0.5° |
| C24 | C29 | C28 | H28 | 180.0° | 179.9° |
| C29 | C24 | C25 | H25 | 179.4° | 179.9° |
| C24 | C29 | C28 | H27 | 179.1° | 179.5° |
| C32 | C19 | C18 | H9 | 180.0° | 180.0° |
| C32 | C19 | C18 | H24 | 179.7° | 180.0° |
| C27 | C28 | C29 | H27 | 180.0° | 180.0° |
| C28 | C27 | C26 | H26 | 179.6° | 179.8° |
| C27 | C28 | C29 | H28 | 179.1° | 179.4° |
| C29 | C28 | C27 | H14 | 179.3° | 180.0° |
| C18 | C19 | C32 | H17 | 179.5° | 179.9° |
| H2 | C12 | H3 | H4 | 120.0° | 120.0° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
| H9 | C19 | C32 | H17 | 0.5° | 0.0° |
| H9 | C19 | C18 | H24 | 0.3° | 0.1° |
| H10 | C20 | C21 | H12 | 174.7° | 65.0° |
| H11 | C20 | C21 | H12 | 65.6° | 175.0° |
| H12 | C21 | C22 | H13 | 51.8° | 58.2° |
| H12 | C21 | N1 | H22 | 174.2° | 175.0° |
| H13 | C22 | C30 | H15 | 98.9° | 174.4° |
| H13 | C22 | C30 | H16 | 141.6° | 65.7° |
| H13 | C22 | O31 | H29 | 64.1° | 174.9° |
| H14 | C27 | C26 | H26 | 0.5° | 0.3° |
| H14 | C27 | C28 | H27 | 0.7° | 0.0° |
| H18 | C34 | C35 | H20 | 65.0° | 61.5° |
| H18 | C34 | C35 | H21 | 55.0° | 178.5° |
| H19 | C34 | C35 | H20 | 175.6° | 178.5° |
| H19 | C34 | C35 | H21 | 64.4° | 58.4° |
| H25 | C25 | C26 | H26 | 0.4° | 0.1° |
| H27 | C28 | C29 | H28 | 0.9° | 0.6° |
| H31 | C40 | C41 | H32 | 1.1° | 0.1° |
| H33 | C46 | C47 | H35 | 175.2° | NaN° |
| H33 | C46 | C47 | H36 | 64.9° | 60.0° |
| H34 | C46 | C47 | H35 | 56.8° | 60.0° |
| H34 | C46 | C47 | H36 | 176.7° | 180.0° |
| H37 | C53 | C54 | H38 | 2.1° | 0.0° |
| H38 | C54 | C55 | H39 | 1.0° | 0.1° |
| H39 | C55 | C56 | H40 | 4.0° | 0.0° |
