T2R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C36 | C35 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.38Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.35Å | Aromatic |
| C38 | C33 | sing | 1.38Å | 1.41Å | Aromatic |
| C38 | C32 | sing | 1.51Å | 1.54Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N52 | C2 | sing | 1.36Å | 1.34Å | Aromatic |
| N52 | C53 | doub | 1.31Å | 1.31Å | Aromatic |
| O9 | S8 | doub | 1.42Å | 1.51Å | |
| C2 | C3 | doub | 1.40Å | 1.33Å | Aromatic |
| C53 | N54 | sing | 1.38Å | 1.33Å | |
| C53 | O51 | sing | 1.34Å | 1.36Å | Aromatic |
| C56 | C55 | sing | 1.53Å | 1.53Å | |
| N54 | C55 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.75Å | |
| C3 | C4 | sing | 1.38Å | 1.34Å | Aromatic |
| C3 | O51 | sing | 1.35Å | 1.38Å | Aromatic |
| C32 | C19 | sing | 1.53Å | 1.54Å | |
| S8 | O10 | doub | 1.42Å | 1.50Å | |
| S8 | N11 | sing | 1.66Å | 1.64Å | |
| C55 | C57 | sing | 1.53Å | 1.54Å | |
| C19 | N20 | sing | 1.46Å | 1.45Å | |
| C19 | C17 | sing | 1.53Å | 1.52Å | |
| O22 | C21 | doub | 1.22Å | 1.24Å | |
| N11 | C16 | sing | 1.47Å | 1.46Å | |
| N11 | C12 | sing | 1.46Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C31 | C24 | sing | 1.54Å | 1.53Å | |
| C31 | C27 | sing | 1.55Å | 1.51Å | |
| C31 | O30 | sing | 1.44Å | 1.43Å | |
| C24 | O23 | sing | 1.45Å | 1.44Å | |
| C24 | C25 | sing | 1.52Å | 1.51Å | |
| C21 | N20 | sing | 1.35Å | 1.33Å | |
| C21 | O23 | sing | 1.35Å | 1.37Å | |
| C27 | C26 | sing | 1.54Å | 1.53Å | |
| C17 | O18 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| O30 | C29 | sing | 1.43Å | 1.45Å | |
| C25 | C41 | sing | 1.53Å | 1.52Å | |
| C26 | C29 | sing | 1.56Å | 1.53Å | |
| C26 | C41 | sing | 1.55Å | 1.50Å | |
| C29 | O28 | sing | 1.43Å | 1.43Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C41 | C42 | sing | 1.58Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C42 | O28 | sing | 1.44Å | 1.43Å | |
| N54 | H1 | sing | 0.97Å | 1.00Å | |
| C55 | H2 | sing | 1.09Å | 1.10Å | |
| C56 | H3 | sing | 1.09Å | 1.10Å | |
| C56 | H4 | sing | 1.09Å | 1.10Å | |
| C56 | H5 | sing | 1.09Å | 1.10Å | |
| C57 | H6 | sing | 1.09Å | 1.10Å | |
| C57 | H7 | sing | 1.09Å | 1.10Å | |
| C57 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| O18 | H24 | sing | 0.97Å | 0.95Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| N20 | H26 | sing | 0.97Å | 1.00Å | |
| C32 | H27 | sing | 1.09Å | 1.10Å | |
| C32 | H28 | sing | 1.09Å | 1.10Å | |
| C33 | H29 | sing | 1.08Å | 1.08Å | |
| C34 | H30 | sing | 1.08Å | 1.08Å | |
| C35 | H31 | sing | 1.08Å | 1.08Å | |
| C36 | H32 | sing | 1.08Å | 1.08Å | |
| C37 | H33 | sing | 1.08Å | 1.08Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H43 | sing | 1.09Å | 1.10Å | |
| C42 | H44 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C35 | C36 | C37 | 119.7° | 120.0° |
| C36 | C35 | C34 | 120.2° | 120.0° |
| C36 | C35 | H31 | 119.9° | 120.0° |
| C35 | C36 | H32 | 120.2° | 120.0° |
| C36 | C37 | C38 | 119.8° | 120.0° |
| C37 | C36 | H32 | 120.2° | 120.0° |
| C36 | C37 | H33 | 120.1° | 120.0° |
| C35 | C34 | C33 | 119.8° | 120.0° |
| C35 | C34 | H30 | 120.1° | 120.0° |
| C34 | C35 | H31 | 119.9° | 120.0° |
| C37 | C38 | C33 | 120.4° | 120.0° |
| C37 | C38 | C32 | 121.6° | 120.0° |
| C38 | C37 | H33 | 120.1° | 120.0° |
| C34 | C33 | C38 | 120.1° | 120.0° |
| C34 | C33 | H29 | 119.9° | 120.0° |
| C33 | C34 | H30 | 120.1° | 120.0° |
| C6 | C7 | C2 | 118.3° | 119.7° |
| C7 | C6 | C5 | 119.6° | 120.4° |
| C7 | C6 | H10 | 120.2° | 119.8° |
| C6 | C7 | H11 | 120.9° | 120.2° |
| C7 | C2 | N52 | 129.4° | 133.7° |
| C7 | C2 | C3 | 121.1° | 119.7° |
| C2 | C7 | H11 | 120.8° | 120.1° |
| C33 | C38 | C32 | 117.8° | 120.0° |
| C38 | C33 | H29 | 119.9° | 120.0° |
| C38 | C32 | C19 | 109.0° | 109.4° |
| C38 | C32 | H27 | 109.6° | 109.4° |
| C38 | C32 | H28 | 109.6° | 109.5° |
| C6 | C5 | C4 | 118.7° | 120.4° |
| C6 | C5 | S8 | 119.5° | 119.8° |
| C5 | C6 | H10 | 120.2° | 119.8° |
| C2 | N52 | C53 | 107.3° | 108.7° |
| N52 | C2 | C3 | 109.4° | 106.6° |
| N52 | C53 | N54 | 125.0° | 125.0° |
| N52 | C53 | O51 | 110.4° | 110.1° |
| O9 | S8 | C5 | 108.4° | 106.4° |
| O9 | S8 | O10 | 116.2° | 123.1° |
| O9 | S8 | N11 | 106.1° | 106.4° |
| C2 | C3 | C4 | 123.0° | 119.8° |
| C2 | C3 | O51 | 107.3° | 106.4° |
| N54 | C53 | O51 | 124.6° | 124.9° |
| C53 | N54 | C55 | 119.0° | 120.0° |
| C53 | N54 | H1 | 107.0° | 120.0° |
| C53 | O51 | C3 | 105.4° | 108.2° |
| C56 | C55 | N54 | 107.6° | 109.4° |
| C56 | C55 | C57 | 110.7° | 109.5° |
| C56 | C55 | H2 | 110.7° | 109.4° |
| C55 | C56 | H3 | 109.5° | 109.5° |
| C55 | C56 | H4 | 109.4° | 109.4° |
| C55 | C56 | H5 | 109.5° | 109.5° |
| N54 | C55 | C57 | 105.5° | 109.5° |
| C55 | N54 | H1 | 107.0° | 120.0° |
| N54 | C55 | H2 | 111.5° | 109.5° |
| C4 | C5 | S8 | 121.7° | 119.8° |
| C5 | C4 | C3 | 118.6° | 119.9° |
| C5 | C4 | H9 | 120.7° | 120.0° |
| C5 | S8 | O10 | 109.4° | 106.4° |
| C5 | S8 | N11 | 110.4° | 107.3° |
| C4 | C3 | O51 | 129.2° | 133.8° |
| C3 | C4 | H9 | 120.7° | 120.0° |
| C32 | C19 | N20 | 111.1° | 109.5° |
| C32 | C19 | C17 | 111.7° | 109.5° |
| C32 | C19 | H25 | 107.8° | 109.5° |
| C19 | C32 | H27 | 109.6° | 109.5° |
| C19 | C32 | H28 | 109.6° | 109.5° |
| O10 | S8 | N11 | 106.1° | 106.4° |
| S8 | N11 | C16 | 116.7° | 120.0° |
| S8 | N11 | C12 | 116.0° | 120.0° |
| C57 | C55 | H2 | 110.5° | 109.5° |
| C55 | C57 | H6 | 109.5° | 109.5° |
| C55 | C57 | H7 | 109.5° | 109.5° |
| C55 | C57 | H8 | 109.5° | 109.5° |
| N20 | C19 | C17 | 109.1° | 109.5° |
| C19 | N20 | C21 | 127.2° | 120.0° |
| N20 | C19 | H25 | 108.9° | 109.5° |
| C19 | N20 | H26 | 116.4° | 120.1° |
| C19 | C17 | C16 | 113.0° | 109.5° |
| C19 | C17 | O18 | 110.5° | 109.4° |
| C19 | C17 | H23 | 106.4° | 109.5° |
| C17 | C19 | H25 | 108.0° | 109.5° |
| O22 | C21 | N20 | 123.0° | 120.0° |
| O22 | C21 | O23 | 123.8° | 120.0° |
| C16 | N11 | C12 | 115.3° | 120.0° |
| N11 | C16 | C17 | 111.8° | 109.5° |
| N11 | C16 | H21 | 108.9° | 109.4° |
| N11 | C16 | H22 | 108.9° | 109.5° |
| N11 | C12 | C13 | 114.6° | 109.5° |
| N11 | C12 | H12 | 108.2° | 109.5° |
| N11 | C12 | H13 | 108.2° | 109.5° |
| C16 | C17 | O18 | 112.8° | 109.5° |
| C17 | C16 | H21 | 108.8° | 109.5° |
| C17 | C16 | H22 | 108.9° | 109.5° |
| C16 | C17 | H23 | 106.3° | 109.5° |
| C24 | C31 | C27 | 108.8° | 103.6° |
| C24 | C31 | O30 | 111.2° | 108.7° |
| C31 | C24 | O23 | 105.8° | 109.7° |
| C31 | C24 | C25 | 110.8° | 108.7° |
| C31 | C24 | H34 | 109.4° | 109.7° |
| C24 | C31 | H41 | 110.2° | 112.6° |
| C27 | C31 | O30 | 104.7° | 105.5° |
| C31 | C27 | C26 | 99.9° | 99.9° |
| C31 | C27 | H38 | 111.8° | 111.3° |
| C31 | C27 | H39 | 111.8° | 111.4° |
| C27 | C31 | H41 | 110.3° | 112.7° |
| C31 | O30 | C29 | 109.1° | 110.9° |
| O30 | C31 | H41 | 111.6° | 113.1° |
| O23 | C24 | C25 | 110.7° | 109.6° |
| C24 | O23 | C21 | 110.3° | 117.0° |
| O23 | C24 | H34 | 110.6° | 109.6° |
| C24 | C25 | C41 | 113.0° | 114.7° |
| C25 | C24 | H34 | 109.6° | 109.5° |
| C24 | C25 | H35 | 108.6° | 108.5° |
| C24 | C25 | H36 | 108.6° | 108.4° |
| N20 | C21 | O23 | 113.1° | 120.0° |
| C21 | N20 | H26 | 116.4° | 119.9° |
| C27 | C26 | C29 | 98.7° | 102.9° |
| C27 | C26 | C41 | 109.9° | 111.5° |
| C27 | C26 | H37 | 114.3° | 114.0° |
| C26 | C27 | H38 | 111.8° | 111.3° |
| C26 | C27 | H39 | 111.8° | 111.3° |
| O18 | C17 | H23 | 107.4° | 109.5° |
| C17 | O18 | H24 | 109.5° | 114.0° |
| C12 | C13 | C14 | 115.4° | 109.5° |
| C12 | C13 | C15 | 108.6° | 109.4° |
| C13 | C12 | H12 | 108.2° | 109.5° |
| C13 | C12 | H13 | 108.2° | 109.5° |
| C12 | C13 | H14 | 108.0° | 109.5° |
| O30 | C29 | C26 | 104.2° | 105.3° |
| O30 | C29 | O28 | 105.8° | 111.7° |
| O30 | C29 | H40 | 114.8° | 111.7° |
| C25 | C41 | C26 | 115.7° | 112.2° |
| C25 | C41 | C42 | 108.9° | 101.8° |
| C41 | C25 | H35 | 108.6° | 108.4° |
| C41 | C25 | H36 | 108.6° | 108.4° |
| C25 | C41 | H42 | 109.0° | 114.1° |
| C29 | C26 | C41 | 103.4° | 99.8° |
| C26 | C29 | O28 | 102.2° | 105.9° |
| C29 | C26 | H37 | 114.3° | 113.9° |
| C26 | C29 | H40 | 113.5° | 111.0° |
| C26 | C41 | C42 | 104.7° | 97.0° |
| C41 | C26 | H37 | 114.7° | 113.4° |
| C26 | C41 | H42 | 109.3° | 114.3° |
| C29 | O28 | C42 | 106.1° | 109.3° |
| O28 | C29 | H40 | 115.0° | 110.9° |
| C14 | C13 | C15 | 108.5° | 109.5° |
| C14 | C13 | H14 | 108.2° | 109.5° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.4° |
| C41 | C42 | O28 | 105.9° | 102.1° |
| C42 | C41 | H42 | 109.0° | 115.6° |
| C41 | C42 | H43 | 110.3° | 110.9° |
| C41 | C42 | H44 | 110.4° | 110.8° |
| C15 | C13 | H14 | 107.9° | 109.5° |
| C13 | C15 | H18 | 109.5° | 109.5° |
| C13 | C15 | H19 | 109.5° | 109.4° |
| C13 | C15 | H20 | 109.5° | 109.5° |
| O28 | C42 | H43 | 110.4° | 110.9° |
| O28 | C42 | H44 | 110.3° | 110.9° |
| H3 | C56 | H4 | 109.5° | 109.4° |
| H3 | C56 | H5 | 109.4° | 109.5° |
| H4 | C56 | H5 | 109.5° | 109.5° |
| H6 | C57 | H7 | 109.4° | 109.5° |
| H6 | C57 | H8 | 109.5° | 109.5° |
| H7 | C57 | H8 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H20 | 109.4° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H27 | C32 | H28 | 109.4° | 109.5° |
| H35 | C25 | H36 | 109.5° | 108.2° |
| H38 | C27 | H39 | 109.5° | 111.2° |
| H43 | C42 | H44 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C35 | C36 | C37 | H32 | 180.0° | 179.9° |
| C36 | C35 | C34 | H31 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.9° | 0.2° |
| C36 | C35 | C34 | C33 | 1.2° | 0.0° |
| C36 | C35 | C34 | H30 | 178.8° | 179.9° |
| C35 | C36 | C37 | H33 | 179.1° | 179.9° |
| C37 | C36 | C35 | C34 | 0.0° | 0.1° |
| C36 | C37 | C38 | H33 | 180.0° | 179.7° |
| C36 | C37 | C38 | C33 | 0.6° | 0.5° |
| C36 | C37 | C38 | C32 | 176.3° | 179.9° |
| C37 | C36 | C35 | H31 | 180.0° | 180.0° |
| C35 | C34 | C33 | H30 | 180.0° | 180.0° |
| C35 | C34 | C33 | C38 | 1.5° | 0.3° |
| C35 | C34 | C33 | H29 | 178.5° | 180.0° |
| C34 | C35 | C36 | H32 | 180.0° | 180.0° |
| C37 | C38 | C33 | C34 | 0.6° | 0.6° |
| C37 | C38 | C33 | C32 | 175.8° | 179.4° |
| C37 | C38 | C32 | C19 | 80.3° | 90.0° |
| C37 | C38 | C32 | H27 | 39.7° | 30.0° |
| C37 | C38 | C32 | H28 | 159.8° | 150.0° |
| C37 | C38 | C33 | H29 | 179.4° | 179.7° |
| C38 | C37 | C36 | H32 | 179.1° | 179.7° |
| C34 | C33 | C38 | H29 | 180.0° | 179.7° |
| C34 | C33 | C38 | C32 | 175.2° | 180.0° |
| C33 | C34 | C35 | H31 | 178.8° | 179.9° |
| C6 | C7 | C2 | H11 | 180.0° | 179.6° |
| C7 | C6 | C5 | H10 | 180.0° | 179.8° |
| C6 | C7 | C2 | N52 | 172.7° | 179.9° |
| C6 | C7 | C2 | C3 | 10.3° | 0.4° |
| C7 | C6 | C5 | C4 | 1.1° | 0.2° |
| C7 | C6 | C5 | S8 | 178.4° | 179.8° |
| C2 | C7 | C6 | C5 | 6.7° | 0.4° |
| C7 | C2 | N52 | C3 | 177.3° | 179.8° |
| C7 | C2 | N52 | C53 | 176.6° | 179.9° |
| C7 | C2 | C3 | C4 | 8.3° | 0.2° |
| C7 | C2 | C3 | O51 | 179.2° | 179.8° |
| C2 | C7 | C6 | H10 | 173.3° | 179.8° |
| C33 | C38 | C32 | C19 | 95.5° | 90.6° |
| C33 | C38 | C32 | H27 | 144.6° | 149.4° |
| C33 | C38 | C32 | H28 | 24.5° | 29.4° |
| C38 | C33 | C34 | H30 | 178.5° | 179.7° |
| C33 | C38 | C37 | H33 | 179.4° | 179.7° |
| C38 | C32 | C19 | H27 | 119.9° | 120.0° |
| C38 | C32 | C19 | H28 | 120.0° | 120.0° |
| C38 | C32 | C19 | N20 | 59.1° | 65.0° |
| C38 | C32 | C19 | C17 | 178.8° | 175.0° |
| C38 | C32 | C19 | H25 | 60.3° | 55.0° |
| C38 | C32 | H27 | H28 | 120.3° | 120.0° |
| C32 | C38 | C33 | H29 | 4.8° | 0.3° |
| C32 | C38 | C37 | H33 | 3.8° | 0.3° |
| C6 | C5 | S8 | O9 | 31.8° | 23.6° |
| C6 | C5 | C4 | S8 | 177.2° | 179.9° |
| C6 | C5 | C4 | C3 | 1.2° | 0.1° |
| C6 | C5 | S8 | O10 | 159.5° | 156.4° |
| C6 | C5 | S8 | N11 | 84.2° | 90.0° |
| C6 | C5 | C4 | H9 | 178.8° | 180.0° |
| C5 | C6 | C7 | H11 | 173.3° | 180.0° |
| C2 | N52 | C53 | N54 | 178.2° | 180.0° |
| C2 | N52 | C53 | O51 | 2.9° | 0.2° |
| N52 | C2 | C3 | C4 | 174.1° | 180.0° |
| N52 | C2 | C3 | O51 | 1.6° | 0.0° |
| N52 | C2 | C7 | H11 | 7.3° | 0.3° |
| C53 | N52 | C2 | C3 | 0.7° | 0.1° |
| N52 | C53 | N54 | O51 | 178.8° | 179.8° |
| N52 | C53 | N54 | C55 | 165.1° | 0.3° |
| N52 | C53 | O51 | C3 | 3.8° | 0.2° |
| N52 | C53 | N54 | H1 | 73.5° | 179.7° |
| O9 | S8 | C5 | C4 | 151.1° | 156.5° |
| O9 | S8 | C5 | O10 | 127.7° | 132.9° |
| O9 | S8 | C5 | N11 | 115.9° | 113.6° |
| O9 | S8 | O10 | N11 | 117.7° | 122.9° |
| O9 | S8 | N11 | C16 | 34.2° | 23.6° |
| O9 | S8 | N11 | C12 | 175.1° | 156.4° |
| C2 | C3 | O51 | C53 | 3.3° | 0.1° |
| C2 | C3 | C4 | C5 | 2.3° | 0.1° |
| C2 | C3 | C4 | O51 | 170.7° | 180.0° |
| C2 | C3 | C4 | H9 | 177.7° | 180.0° |
| C3 | C2 | C7 | H11 | 169.7° | 180.0° |
| C53 | N54 | C55 | C56 | 125.2° | 155.0° |
| C53 | N54 | C55 | H1 | 121.4° | 180.0° |
| N54 | C53 | O51 | C3 | 177.2° | 180.0° |
| C53 | N54 | C55 | C57 | 116.5° | 85.0° |
| C53 | N54 | C55 | H2 | 3.5° | 35.0° |
| O51 | C53 | N54 | C55 | 13.7° | 180.0° |
| C53 | O51 | C3 | C4 | 175.1° | 179.9° |
| O51 | C53 | N54 | H1 | 107.6° | 0.1° |
| C56 | C55 | N54 | C57 | 118.3° | 120.0° |
| C56 | C55 | N54 | H2 | 121.6° | 119.9° |
| C56 | C55 | C57 | H2 | 123.1° | 120.0° |
| C56 | C55 | N54 | H1 | 3.8° | 25.0° |
| C55 | C56 | H3 | H4 | 120.0° | 119.9° |
| C55 | C56 | H3 | H5 | 120.0° | 120.1° |
| C55 | C56 | H4 | H5 | 120.0° | 120.0° |
| C56 | C55 | C57 | H6 | 180.0° | 180.0° |
| C56 | C55 | C57 | H7 | 60.0° | 60.0° |
| C56 | C55 | C57 | H8 | 60.0° | 60.0° |
| N54 | C55 | C57 | H2 | 120.7° | 120.1° |
| N54 | C55 | C56 | H3 | 180.0° | 60.1° |
| N54 | C55 | C56 | H4 | 60.0° | 180.0° |
| N54 | C55 | C56 | H5 | 60.0° | 60.0° |
| N54 | C55 | C57 | H6 | 63.8° | 60.0° |
| N54 | C55 | C57 | H7 | 176.2° | 180.0° |
| N54 | C55 | C57 | H8 | 56.2° | 60.0° |
| C5 | C4 | C3 | H9 | 180.0° | 179.9° |
| C5 | C4 | C3 | O51 | 173.0° | 180.0° |
| C4 | C5 | S8 | O10 | 23.4° | 23.6° |
| C4 | C5 | S8 | N11 | 93.0° | 90.0° |
| C4 | C5 | C6 | H10 | 178.9° | 180.0° |
| S8 | C5 | C4 | C3 | 176.0° | 180.0° |
| C5 | S8 | O10 | N11 | 119.1° | 114.2° |
| C5 | S8 | N11 | C16 | 83.1° | 90.0° |
| C5 | S8 | N11 | C12 | 57.7° | 90.0° |
| S8 | C5 | C4 | H9 | 4.0° | 0.1° |
| S8 | C5 | C6 | H10 | 1.6° | 0.0° |
| O51 | C3 | C4 | H9 | 7.0° | 0.1° |
| C32 | C19 | N20 | C17 | 123.6° | 120.0° |
| C32 | C19 | N20 | H25 | 118.7° | 120.0° |
| C32 | C19 | C17 | H25 | 118.4° | 120.0° |
| C32 | C19 | C17 | C16 | 72.7° | 65.0° |
| C32 | C19 | N20 | C21 | 98.7° | 85.0° |
| C32 | C19 | C17 | O18 | 54.8° | 55.0° |
| C32 | C19 | C17 | H23 | 171.1° | 175.0° |
| C32 | C19 | N20 | H26 | 81.2° | 95.0° |
| C19 | C32 | H27 | H28 | 120.2° | 120.1° |
| O10 | S8 | N11 | C16 | 158.4° | 156.5° |
| O10 | S8 | N11 | C12 | 60.7° | 23.6° |
| S8 | N11 | C16 | C12 | 141.2° | 179.9° |
| S8 | N11 | C16 | C17 | 117.2° | 94.1° |
| S8 | N11 | C12 | C13 | 138.6° | 93.1° |
| S8 | N11 | C12 | H12 | 17.9° | 146.9° |
| S8 | N11 | C12 | H13 | 100.7° | 26.9° |
| S8 | N11 | C16 | H21 | 122.4° | 145.9° |
| S8 | N11 | C16 | H22 | 3.1° | 25.9° |
| C57 | C55 | N54 | H1 | 122.1° | 95.0° |
| C57 | C55 | C56 | H3 | 65.1° | 59.9° |
| C57 | C55 | C56 | H4 | 174.9° | 60.0° |
| C57 | C55 | C56 | H5 | 54.9° | 180.0° |
| C55 | C57 | H6 | H7 | 120.0° | 120.0° |
| C55 | C57 | H6 | H8 | 120.0° | 120.0° |
| C55 | C57 | H7 | H8 | 120.0° | 120.0° |
| N20 | C19 | C17 | H25 | 118.3° | 120.0° |
| C19 | N20 | C21 | O22 | 18.5° | 0.1° |
| N20 | C19 | C17 | C16 | 164.1° | 175.0° |
| C19 | N20 | C21 | H26 | 180.0° | 179.9° |
| C19 | N20 | C21 | O23 | 158.9° | 180.0° |
| N20 | C19 | C17 | O18 | 68.5° | 65.0° |
| N20 | C19 | C17 | H23 | 47.8° | 55.0° |
| N20 | C19 | C32 | H27 | 179.0° | 55.0° |
| N20 | C19 | C32 | H28 | 60.9° | 175.0° |
| C19 | C17 | C16 | N11 | 67.0° | 175.0° |
| C19 | C17 | C16 | O18 | 126.2° | 120.0° |
| C19 | C17 | C16 | H23 | 116.3° | 120.0° |
| C17 | C19 | N20 | C21 | 137.6° | 155.0° |
| C19 | C17 | O18 | H23 | 115.6° | 120.0° |
| C19 | C17 | C16 | H21 | 172.7° | 65.0° |
| C19 | C17 | C16 | H22 | 53.4° | 55.0° |
| C19 | C17 | O18 | H24 | 180.0° | 60.1° |
| C17 | C19 | N20 | H26 | 42.4° | 25.0° |
| C17 | C19 | C32 | H27 | 58.8° | 65.0° |
| C17 | C19 | C32 | H28 | 61.3° | 55.0° |
| O22 | C21 | O23 | C24 | 12.4° | 0.0° |
| O22 | C21 | N20 | O23 | 177.4° | 180.0° |
| O22 | C21 | N20 | H26 | 161.6° | 180.0° |
| N11 | C16 | C17 | H21 | 120.4° | 119.9° |
| N11 | C16 | C17 | H22 | 120.4° | 120.0° |
| N11 | C16 | C17 | O18 | 166.8° | 65.0° |
| C16 | N11 | C12 | C13 | 79.9° | 86.8° |
| C16 | N11 | C12 | H12 | 159.3° | 33.2° |
| C16 | N11 | C12 | H13 | 40.8° | 153.2° |
| N11 | C16 | H21 | H22 | 118.9° | 120.0° |
| N11 | C16 | C17 | H23 | 49.3° | 55.0° |
| C12 | N11 | C16 | C17 | 101.6° | 85.9° |
| N11 | C12 | C13 | H12 | 120.7° | 120.0° |
| N11 | C12 | C13 | H13 | 120.7° | 120.0° |
| N11 | C12 | C13 | C14 | 55.2° | 63.1° |
| N11 | C12 | C13 | C15 | 177.2° | 176.9° |
| N11 | C12 | H12 | H13 | 117.7° | 120.0° |
| N11 | C12 | C13 | H14 | 66.0° | 56.9° |
| C12 | N11 | C16 | H21 | 18.7° | 34.0° |
| C12 | N11 | C16 | H22 | 138.0° | 154.0° |
| C16 | C17 | O18 | H23 | 116.8° | 120.0° |
| C17 | C16 | H21 | H22 | 118.9° | 120.1° |
| C16 | C17 | O18 | H24 | 52.5° | 59.9° |
| C16 | C17 | C19 | H25 | 45.8° | 55.0° |
| C24 | C31 | C27 | O30 | 118.9° | 114.2° |
| C24 | C31 | C27 | H41 | 120.9° | 121.9° |
| C24 | C31 | O30 | H41 | 123.4° | 125.8° |
| C31 | C24 | O23 | C25 | 120.1° | 119.3° |
| C31 | C24 | O23 | H34 | 118.3° | 120.5° |
| C31 | C24 | C25 | H34 | 120.8° | 119.9° |
| C31 | C24 | O23 | C21 | 156.3° | 150.7° |
| C24 | C31 | C27 | C26 | 80.2° | 78.6° |
| C24 | C31 | O30 | C29 | 103.0° | 91.0° |
| C31 | C24 | C25 | C41 | 27.3° | 48.9° |
| C31 | C24 | C25 | H35 | 93.2° | 170.3° |
| C31 | C24 | C25 | H36 | 147.8° | 72.4° |
| C24 | C31 | C27 | H38 | 161.3° | 39.0° |
| C24 | C31 | C27 | H39 | 38.2° | 163.8° |
| C27 | C31 | O30 | H41 | 119.3° | 123.6° |
| C27 | C31 | C24 | O23 | 154.2° | 169.5° |
| C27 | C31 | C24 | C25 | 34.2° | 70.7° |
| C31 | C27 | C26 | H38 | 118.4° | 117.7° |
| C31 | C27 | C26 | H39 | 118.4° | 117.7° |
| C27 | C31 | O30 | C29 | 14.2° | 19.6° |
| C31 | C27 | C26 | C29 | 46.8° | 37.6° |
| C31 | C27 | C26 | C41 | 60.9° | 68.5° |
| C27 | C31 | C24 | H34 | 86.7° | 49.1° |
| C31 | C27 | C26 | H37 | 168.5° | 161.5° |
| C31 | C27 | H38 | H39 | 124.4° | 124.8° |
| O30 | C31 | C24 | O23 | 39.4° | 78.6° |
| O30 | C31 | C24 | C25 | 80.6° | 41.2° |
| O30 | C31 | C27 | C26 | 38.7° | 35.6° |
| C31 | O30 | C29 | C26 | 16.3° | 5.1° |
| C31 | O30 | C29 | O28 | 123.7° | 119.6° |
| O30 | C31 | C24 | H34 | 158.6° | 161.0° |
| O30 | C31 | C27 | H38 | 79.8° | 153.3° |
| O30 | C31 | C27 | H39 | 157.1° | 82.0° |
| C31 | O30 | C29 | H40 | 108.4° | 115.6° |
| O23 | C24 | C25 | H34 | 122.2° | 120.3° |
| C24 | O23 | C21 | N20 | 164.9° | 180.0° |
| O23 | C24 | C25 | C41 | 89.7° | 168.8° |
| O23 | C24 | C25 | H35 | 149.8° | 69.9° |
| O23 | C24 | C25 | H36 | 30.8° | 47.4° |
| O23 | C24 | C31 | H41 | 84.7° | 47.5° |
| C25 | C24 | O23 | C21 | 83.6° | 90.0° |
| C24 | C25 | C41 | H35 | 120.5° | 121.4° |
| C24 | C25 | C41 | H36 | 120.5° | 121.4° |
| C24 | C25 | C41 | C26 | 45.2° | 37.2° |
| C24 | C25 | C41 | C42 | 72.3° | 139.9° |
| C24 | C25 | H35 | H36 | 118.4° | 117.5° |
| C25 | C24 | C31 | H41 | 155.2° | 167.3° |
| C24 | C25 | C41 | H42 | 168.9° | 94.8° |
| C21 | N20 | C19 | H25 | 19.9° | 34.9° |
| O23 | C21 | N20 | H26 | 21.0° | 0.0° |
| C21 | O23 | C24 | H34 | 38.0° | 30.2° |
| C27 | C26 | C29 | O30 | 39.4° | 27.8° |
| C27 | C26 | C41 | C25 | 2.0° | 48.6° |
| C27 | C26 | C29 | C41 | 113.0° | 114.9° |
| C27 | C26 | C29 | H37 | 121.7° | 123.9° |
| C27 | C26 | C41 | H37 | 130.3° | 130.3° |
| C27 | C26 | C29 | O28 | 149.4° | 146.2° |
| C27 | C26 | C41 | C42 | 121.8° | 154.5° |
| C26 | C27 | H38 | H39 | 124.5° | 124.7° |
| C27 | C26 | C29 | H40 | 86.2° | 93.3° |
| C26 | C27 | C31 | H41 | 158.8° | 159.4° |
| C27 | C26 | C41 | H42 | 121.5° | 83.3° |
| O18 | C17 | C16 | H21 | 46.5° | 54.9° |
| O18 | C17 | C16 | H22 | 72.8° | 175.0° |
| O18 | C17 | C19 | H25 | 173.2° | 175.0° |
| C12 | C13 | C14 | C15 | 122.1° | 120.0° |
| C12 | C13 | C14 | H14 | 121.1° | 120.0° |
| C12 | C13 | C15 | H14 | 116.9° | 120.0° |
| C13 | C12 | H12 | H13 | 117.7° | 120.0° |
| C12 | C13 | C14 | H15 | 180.0° | 52.8° |
| C12 | C13 | C14 | H16 | 60.0° | 172.8° |
| C12 | C13 | C14 | H17 | 60.0° | 67.3° |
| C12 | C13 | C15 | H18 | 180.0° | 60.0° |
| C12 | C13 | C15 | H19 | 60.0° | 180.0° |
| C12 | C13 | C15 | H20 | 60.0° | 60.0° |
| O30 | C29 | C26 | O28 | 110.0° | 118.4° |
| O30 | C29 | C26 | H40 | 125.5° | 121.1° |
| O30 | C29 | C26 | C41 | 73.6° | 87.2° |
| O30 | C29 | O28 | H40 | 127.8° | 125.3° |
| O30 | C29 | O28 | C42 | 65.9° | 113.3° |
| O30 | C29 | C26 | H37 | 161.1° | 151.7° |
| C29 | O30 | C31 | H41 | 133.6° | 143.2° |
| C25 | C41 | C26 | C29 | 102.6° | 59.6° |
| C25 | C41 | C26 | C42 | 119.8° | 105.9° |
| C25 | C41 | C26 | H42 | 123.5° | 131.9° |
| C25 | C41 | C42 | H42 | 118.8° | 124.3° |
| C25 | C41 | C42 | O28 | 132.2° | 67.1° |
| C41 | C25 | C24 | H34 | 148.1° | 70.9° |
| C41 | C25 | H35 | H36 | 118.4° | 117.4° |
| C25 | C41 | C26 | H37 | 132.3° | 178.9° |
| C25 | C41 | C42 | H43 | 108.3° | 51.1° |
| C25 | C41 | C42 | H44 | 12.8° | 174.7° |
| C29 | C26 | C41 | H37 | 125.1° | 121.5° |
| C26 | C29 | O28 | H40 | 123.4° | 120.6° |
| C29 | C26 | C41 | C42 | 17.2° | 46.3° |
| C26 | C29 | O28 | C42 | 42.9° | 0.9° |
| C29 | C26 | C27 | H38 | 71.6° | 155.3° |
| C29 | C26 | C27 | H39 | 165.2° | 80.1° |
| C29 | C26 | C41 | H42 | 133.9° | 168.5° |
| C41 | C26 | C29 | O28 | 36.4° | 31.3° |
| C26 | C41 | C42 | H42 | 116.9° | 121.2° |
| C26 | C41 | C42 | O28 | 7.9° | 47.3° |
| C26 | C41 | C25 | H35 | 75.2° | 158.6° |
| C26 | C41 | C25 | H36 | 165.8° | 84.2° |
| C41 | C26 | C27 | H38 | 179.3° | 49.1° |
| C41 | C26 | C27 | H39 | 57.5° | 173.8° |
| C41 | C26 | C29 | H40 | 160.9° | 151.7° |
| C26 | C41 | C42 | H43 | 127.4° | 165.5° |
| C26 | C41 | C42 | H44 | 111.5° | 70.8° |
| C29 | O28 | C42 | C41 | 32.2° | 29.6° |
| O28 | C29 | C26 | H37 | 88.9° | 89.9° |
| C29 | O28 | C42 | H43 | 151.6° | 147.8° |
| C29 | O28 | C42 | H44 | 87.3° | 88.5° |
| C14 | C13 | C15 | H14 | 117.0° | 120.0° |
| C14 | C13 | C12 | H12 | 65.5° | 56.9° |
| C14 | C13 | C12 | H13 | 175.9° | 176.9° |
| C13 | C14 | H15 | H16 | 120.0° | 120.0° |
| C13 | C14 | H15 | H17 | 120.0° | 120.0° |
| C13 | C14 | H16 | H17 | 120.0° | 119.9° |
| C14 | C13 | C15 | H18 | 53.9° | 180.0° |
| C14 | C13 | C15 | H19 | 66.2° | 60.0° |
| C14 | C13 | C15 | H20 | 173.9° | 60.0° |
| C41 | C42 | O28 | H43 | 119.4° | 118.2° |
| C41 | C42 | O28 | H44 | 119.5° | 118.1° |
| C42 | C41 | C25 | H35 | 167.2° | 98.7° |
| C42 | C41 | C25 | H36 | 48.3° | 18.6° |
| C42 | C41 | C26 | H37 | 107.8° | 75.2° |
| C41 | C42 | H43 | H44 | 121.7° | 123.6° |
| C15 | C13 | C12 | H12 | 56.5° | 63.1° |
| C15 | C13 | C12 | H13 | 62.0° | 56.9° |
| C15 | C13 | C14 | H15 | 57.9° | 67.2° |
| C15 | C13 | C14 | H16 | 177.9° | 52.8° |
| C15 | C13 | C14 | H17 | 62.1° | 172.8° |
| C13 | C15 | H18 | H19 | 120.0° | 120.0° |
| C13 | C15 | H18 | H20 | 120.0° | 120.0° |
| C13 | C15 | H19 | H20 | 120.0° | 120.0° |
| C42 | O28 | C29 | H40 | 166.3° | 121.4° |
| O28 | C42 | C41 | H42 | 108.9° | 168.6° |
| O28 | C42 | H43 | H44 | 121.6° | 123.7° |
| H1 | N54 | C55 | H2 | 117.8° | 144.9° |
| H2 | C55 | C56 | H3 | 57.9° | 180.0° |
| H2 | C55 | C56 | H4 | 62.1° | 60.1° |
| H2 | C55 | C56 | H5 | 177.8° | 59.9° |
| H2 | C55 | C57 | H6 | 56.9° | 60.0° |
| H2 | C55 | C57 | H7 | 63.1° | 60.0° |
| H2 | C55 | C57 | H8 | 177.0° | 180.0° |
| H3 | C56 | H4 | H5 | 120.0° | 120.0° |
| H6 | C57 | H7 | H8 | 120.0° | 120.0° |
| H10 | C6 | C7 | H11 | 6.7° | 0.2° |
| H12 | C12 | C13 | H14 | 173.3° | 176.9° |
| H13 | C12 | C13 | H14 | 54.8° | 63.1° |
| H14 | C13 | C14 | H15 | 58.9° | 172.7° |
| H14 | C13 | C14 | H16 | 61.1° | 67.3° |
| H14 | C13 | C14 | H17 | 178.9° | 52.7° |
| H14 | C13 | C15 | H18 | 63.1° | 60.0° |
| H14 | C13 | C15 | H19 | 176.8° | 60.0° |
| H14 | C13 | C15 | H20 | 56.9° | 180.0° |
| H15 | C14 | H16 | H17 | 120.0° | 120.1° |
| H18 | C15 | H19 | H20 | 120.0° | 120.0° |
| H21 | C16 | C17 | H23 | 71.0° | 174.9° |
| H22 | C16 | C17 | H23 | 169.7° | 65.0° |
| H23 | C17 | O18 | H24 | 64.4° | 179.9° |
| H23 | C17 | C19 | H25 | 70.5° | 65.0° |
| H25 | C19 | N20 | H26 | 160.1° | 145.0° |
| H25 | C19 | C32 | H27 | 59.7° | 175.0° |
| H25 | C19 | C32 | H28 | 179.8° | 65.0° |
| H29 | C33 | C34 | H30 | 1.6° | 0.0° |
| H30 | C34 | C35 | H31 | 1.3° | 0.0° |
| H31 | C35 | C36 | H32 | 0.0° | 0.0° |
| H32 | C36 | C37 | H33 | 0.9° | 0.0° |
| H34 | C24 | C25 | H35 | 27.6° | 50.4° |
| H34 | C24 | C25 | H36 | 91.4° | 167.7° |
| H34 | C24 | C31 | H41 | 34.4° | 72.9° |
| H35 | C25 | C41 | H42 | 48.4° | 26.6° |
| H36 | C25 | C41 | H42 | 70.6° | 143.8° |
| H37 | C26 | C27 | H38 | 50.1° | 80.9° |
| H37 | C26 | C27 | H39 | 73.1° | 43.7° |
| H37 | C26 | C29 | H40 | 35.5° | 30.6° |
| H37 | C26 | C41 | H42 | 8.9° | 47.0° |
| H38 | C27 | C31 | H41 | 40.4° | 82.9° |
| H39 | C27 | C31 | H41 | 82.7° | 41.8° |
| H42 | C41 | C42 | H43 | 10.5° | 73.2° |
| H42 | C41 | C42 | H44 | 131.6° | 50.4° |
