B9S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F13 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C15 | sing | 1.51Å | 1.51Å | |
| F38 | C34 | sing | 1.40Å | 1.32Å | |
| N17 | C15 | sing | 1.47Å | 1.47Å | |
| N17 | C19 | sing | 1.47Å | 1.47Å | |
| C34 | F36 | sing | 1.40Å | 1.34Å | |
| C34 | F40 | sing | 1.40Å | 1.33Å | |
| C34 | C27 | sing | 1.51Å | 1.51Å | |
| C19 | C21 | sing | 1.51Å | 1.51Å | |
| C27 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C79 | C78 | sing | 1.53Å | 1.52Å | |
| C79 | C80 | sing | 1.53Å | 1.53Å | |
| C91 | C80 | sing | 1.53Å | 1.54Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C78 | N78 | sing | 1.47Å | 1.47Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C80 | C89 | sing | 1.53Å | 1.53Å | |
| C80 | C81 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C42 | sing | 1.48Å | 1.49Å | |
| N78 | C74 | sing | 1.47Å | 1.47Å | |
| N78 | C82 | sing | 1.47Å | 1.47Å | |
| C81 | C82 | sing | 1.53Å | 1.52Å | |
| C74 | C71 | sing | 1.53Å | 1.52Å | |
| C42 | N47 | doub | 1.32Å | 1.34Å | Aromatic |
| C42 | C44 | sing | 1.40Å | 1.42Å | Aromatic |
| N47 | N46 | sing | 1.40Å | 1.37Å | Aromatic |
| C44 | C56 | sing | 1.51Å | 1.50Å | |
| C44 | C45 | doub | 1.36Å | 1.36Å | Aromatic |
| C56 | N55 | sing | 1.47Å | 1.48Å | |
| O74 | C71 | sing | 1.43Å | 1.43Å | |
| N46 | C45 | sing | 1.35Å | 1.35Å | Aromatic |
| N46 | C69 | sing | 1.46Å | 1.46Å | |
| C71 | C69 | sing | 1.53Å | 1.53Å | |
| C45 | C53 | sing | 1.51Å | 1.50Å | |
| N55 | C54 | sing | 1.47Å | 1.48Å | |
| N55 | S62 | sing | 1.66Å | 1.63Å | |
| C53 | C54 | sing | 1.53Å | 1.53Å | |
| C66 | S62 | sing | 1.81Å | 1.75Å | |
| O64 | S62 | doub | 1.42Å | 1.43Å | |
| S62 | O68 | doub | 1.42Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C53 | H12 | sing | 1.09Å | 1.10Å | |
| C53 | H13 | sing | 1.09Å | 1.10Å | |
| C54 | H14 | sing | 1.09Å | 1.10Å | |
| C54 | H15 | sing | 1.09Å | 1.10Å | |
| C56 | H16 | sing | 1.09Å | 1.10Å | |
| C56 | H17 | sing | 1.09Å | 1.10Å | |
| C66 | H18 | sing | 1.09Å | 1.10Å | |
| C66 | H19 | sing | 1.09Å | 1.10Å | |
| C66 | H20 | sing | 1.09Å | 1.10Å | |
| C69 | H21 | sing | 1.09Å | 1.10Å | |
| C69 | H22 | sing | 1.09Å | 1.10Å | |
| C71 | H23 | sing | 1.09Å | 1.10Å | |
| C74 | H24 | sing | 1.09Å | 1.10Å | |
| C74 | H25 | sing | 1.09Å | 1.10Å | |
| C78 | H26 | sing | 1.09Å | 1.10Å | |
| C78 | H27 | sing | 1.09Å | 1.10Å | |
| C79 | H28 | sing | 1.09Å | 1.10Å | |
| C79 | H29 | sing | 1.09Å | 1.10Å | |
| C81 | H30 | sing | 1.09Å | 1.10Å | |
| C81 | H31 | sing | 1.09Å | 1.10Å | |
| C82 | H32 | sing | 1.09Å | 1.10Å | |
| C82 | H33 | sing | 1.09Å | 1.10Å | |
| C89 | H34 | sing | 1.09Å | 1.10Å | |
| C89 | H35 | sing | 1.09Å | 1.10Å | |
| C89 | H36 | sing | 1.09Å | 1.10Å | |
| C91 | H37 | sing | 1.09Å | 1.10Å | |
| C91 | H38 | sing | 1.09Å | 1.10Å | |
| C91 | H39 | sing | 1.09Å | 1.10Å | |
| N17 | H40 | sing | 1.01Å | 1.00Å | |
| O74 | H43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F13 | C2 | C3 | 118.4° | 120.0° |
| F13 | C2 | C1 | 118.7° | 120.1° |
| C3 | C2 | C1 | 122.9° | 119.9° |
| C2 | C3 | C4 | 118.3° | 120.0° |
| C2 | C3 | H2 | 120.8° | 120.0° |
| C2 | C1 | C6 | 118.0° | 120.0° |
| C2 | C1 | H1 | 121.0° | 120.0° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C4 | C3 | H2 | 120.9° | 120.0° |
| C3 | C4 | H3 | 119.5° | 120.0° |
| C1 | C6 | C5 | 121.2° | 120.0° |
| C6 | C1 | H1 | 121.0° | 120.0° |
| C1 | C6 | H4 | 119.4° | 120.0° |
| C4 | C5 | C6 | 118.5° | 120.0° |
| C4 | C5 | C15 | 120.5° | 120.0° |
| C5 | C4 | H3 | 119.4° | 120.0° |
| C6 | C5 | C15 | 121.1° | 120.0° |
| C5 | C6 | H4 | 119.4° | 119.9° |
| C5 | C15 | N17 | 113.9° | 109.5° |
| C5 | C15 | H5 | 108.3° | 109.5° |
| C5 | C15 | H6 | 108.3° | 109.5° |
| F38 | C34 | F36 | 106.8° | 109.4° |
| F38 | C34 | F40 | 105.2° | 109.5° |
| F38 | C34 | C27 | 114.5° | 109.5° |
| C15 | N17 | C19 | 111.9° | 111.0° |
| N17 | C15 | H5 | 108.4° | 109.5° |
| N17 | C15 | H6 | 108.4° | 109.5° |
| C15 | N17 | H40 | 108.9° | 111.0° |
| N17 | C19 | C21 | 114.7° | 109.5° |
| N17 | C19 | H10 | 108.1° | 109.4° |
| N17 | C19 | H11 | 108.1° | 109.5° |
| C19 | N17 | H40 | 108.9° | 111.0° |
| F36 | C34 | F40 | 105.6° | 109.5° |
| F36 | C34 | C27 | 112.6° | 109.5° |
| F40 | C34 | C27 | 111.6° | 109.5° |
| C34 | C27 | C21 | 121.6° | 119.9° |
| C34 | C27 | C26 | 119.2° | 119.9° |
| C19 | C21 | C27 | 121.2° | 120.0° |
| C19 | C21 | C23 | 119.7° | 119.9° |
| C21 | C19 | H10 | 108.1° | 109.5° |
| C21 | C19 | H11 | 108.2° | 109.4° |
| C21 | C27 | C26 | 119.1° | 120.3° |
| C27 | C21 | C23 | 119.1° | 120.1° |
| C27 | C26 | C25 | 121.3° | 120.1° |
| C27 | C26 | H9 | 119.4° | 119.9° |
| C21 | C23 | C24 | 121.6° | 119.9° |
| C21 | C23 | H7 | 119.2° | 120.1° |
| C78 | C79 | C80 | 108.5° | 109.3° |
| C79 | C78 | N78 | 111.1° | 109.5° |
| C79 | C78 | H26 | 109.1° | 109.4° |
| C79 | C78 | H27 | 109.0° | 109.4° |
| C78 | C79 | H28 | 109.7° | 109.5° |
| C78 | C79 | H29 | 109.7° | 109.5° |
| C79 | C80 | C91 | 109.8° | 109.5° |
| C79 | C80 | C89 | 109.6° | 109.5° |
| C79 | C80 | C81 | 108.6° | 109.1° |
| C80 | C79 | H28 | 109.7° | 109.5° |
| C80 | C79 | H29 | 109.7° | 109.5° |
| C91 | C80 | C89 | 109.2° | 109.5° |
| C91 | C80 | C81 | 110.2° | 109.6° |
| C80 | C91 | H37 | 109.5° | 109.5° |
| C80 | C91 | H38 | 109.5° | 109.5° |
| C80 | C91 | H39 | 109.4° | 109.4° |
| C26 | C25 | C24 | 120.2° | 119.9° |
| C26 | C25 | H8 | 119.9° | 120.1° |
| C25 | C26 | H9 | 119.4° | 120.0° |
| C78 | N78 | C74 | 110.3° | 111.0° |
| C78 | N78 | C82 | 109.2° | 111.2° |
| N78 | C78 | H26 | 109.1° | 109.5° |
| N78 | C78 | H27 | 109.1° | 109.5° |
| C23 | C24 | C25 | 118.6° | 119.7° |
| C23 | C24 | C42 | 119.3° | 120.1° |
| C24 | C23 | H7 | 119.2° | 120.0° |
| C89 | C80 | C81 | 109.5° | 109.5° |
| C80 | C89 | H34 | 109.5° | 109.5° |
| C80 | C89 | H35 | 109.5° | 109.4° |
| C80 | C89 | H36 | 109.5° | 109.4° |
| C80 | C81 | C82 | 110.1° | 109.3° |
| C80 | C81 | H30 | 109.3° | 109.5° |
| C80 | C81 | H31 | 109.3° | 109.5° |
| C25 | C24 | C42 | 122.0° | 120.1° |
| C24 | C25 | H8 | 119.9° | 120.1° |
| C24 | C42 | N47 | 121.1° | 126.1° |
| C24 | C42 | C44 | 127.8° | 126.1° |
| C74 | N78 | C82 | 112.9° | 111.0° |
| N78 | C74 | C71 | 113.1° | 109.5° |
| N78 | C74 | H24 | 108.5° | 109.4° |
| N78 | C74 | H25 | 108.5° | 109.5° |
| N78 | C82 | C81 | 111.0° | 109.5° |
| N78 | C82 | H32 | 109.1° | 109.4° |
| N78 | C82 | H33 | 109.1° | 109.4° |
| C82 | C81 | H30 | 109.3° | 109.5° |
| C82 | C81 | H31 | 109.3° | 109.5° |
| C81 | C82 | H32 | 109.1° | 109.5° |
| C81 | C82 | H33 | 109.1° | 109.5° |
| C74 | C71 | O74 | 112.4° | 109.5° |
| C74 | C71 | C69 | 111.7° | 109.5° |
| C74 | C71 | H23 | 106.1° | 109.4° |
| C71 | C74 | H24 | 108.5° | 109.4° |
| C71 | C74 | H25 | 108.5° | 109.5° |
| N47 | C42 | C44 | 111.1° | 107.7° |
| C42 | N47 | N46 | 103.9° | 108.2° |
| C42 | C44 | C56 | 132.4° | 128.0° |
| C42 | C44 | C45 | 105.3° | 108.1° |
| N47 | N46 | C45 | 112.4° | 108.1° |
| N47 | N46 | C69 | 120.8° | 126.0° |
| C56 | C44 | C45 | 122.3° | 123.9° |
| C44 | C56 | N55 | 103.6° | 107.2° |
| C44 | C56 | H16 | 110.9° | 109.9° |
| C44 | C56 | H17 | 110.9° | 109.9° |
| C44 | C45 | N46 | 107.4° | 107.8° |
| C44 | C45 | C53 | 125.1° | 124.5° |
| C56 | N55 | C54 | 113.1° | 118.4° |
| C56 | N55 | S62 | 125.0° | 120.8° |
| N55 | C56 | H16 | 110.9° | 109.9° |
| N55 | C56 | H17 | 110.9° | 110.0° |
| O74 | C71 | C69 | 112.8° | 109.5° |
| O74 | C71 | H23 | 107.2° | 109.4° |
| C71 | O74 | H43 | 109.5° | 113.9° |
| C45 | N46 | C69 | 126.8° | 125.9° |
| N46 | C45 | C53 | 127.6° | 127.7° |
| N46 | C69 | C71 | 116.1° | 109.5° |
| N46 | C69 | H21 | 107.8° | 109.5° |
| N46 | C69 | H22 | 107.8° | 109.5° |
| C71 | C69 | H21 | 107.8° | 109.4° |
| C71 | C69 | H22 | 107.8° | 109.5° |
| C69 | C71 | H23 | 106.2° | 109.5° |
| C45 | C53 | C54 | 110.3° | 108.8° |
| C45 | C53 | H12 | 109.3° | 109.6° |
| C45 | C53 | H13 | 109.3° | 109.6° |
| C54 | N55 | S62 | 116.1° | 120.8° |
| N55 | C54 | C53 | 110.1° | 109.2° |
| N55 | C54 | H14 | 109.3° | 109.5° |
| N55 | C54 | H15 | 109.3° | 109.6° |
| N55 | S62 | C66 | 106.7° | 104.4° |
| N55 | S62 | O64 | 107.4° | 104.3° |
| N55 | S62 | O68 | 106.3° | 104.3° |
| C54 | C53 | H12 | 109.3° | 109.6° |
| C54 | C53 | H13 | 109.3° | 109.5° |
| C53 | C54 | H14 | 109.3° | 109.5° |
| C53 | C54 | H15 | 109.3° | 109.5° |
| C66 | S62 | O64 | 108.9° | 110.6° |
| C66 | S62 | O68 | 108.4° | 110.5° |
| S62 | C66 | H18 | 109.5° | 109.5° |
| S62 | C66 | H19 | 109.5° | 109.4° |
| S62 | C66 | H20 | 109.5° | 109.4° |
| O64 | S62 | O68 | 118.5° | 121.1° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C53 | H13 | 109.5° | 109.7° |
| H14 | C54 | H15 | 109.5° | 109.5° |
| H16 | C56 | H17 | 109.5° | 110.0° |
| H18 | C66 | H19 | 109.5° | 109.5° |
| H18 | C66 | H20 | 109.5° | 109.5° |
| H19 | C66 | H20 | 109.5° | 109.4° |
| H21 | C69 | H22 | 109.5° | 109.5° |
| H24 | C74 | H25 | 109.5° | 109.5° |
| H26 | C78 | H27 | 109.4° | 109.4° |
| H28 | C79 | H29 | 109.5° | 109.5° |
| H30 | C81 | H31 | 109.4° | 109.5° |
| H32 | C82 | H33 | 109.5° | 109.5° |
| H34 | C89 | H35 | 109.5° | 109.5° |
| H34 | C89 | H36 | 109.4° | 109.5° |
| H35 | C89 | H36 | 109.4° | 109.5° |
| H37 | C91 | H38 | 109.5° | 109.5° |
| H37 | C91 | H39 | 109.5° | 109.4° |
| H38 | C91 | H39 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F13 | C2 | C3 | C1 | 180.0° | 180.0° |
| F13 | C2 | C3 | C4 | 179.9° | 180.0° |
| F13 | C2 | C1 | C6 | 180.0° | 180.0° |
| F13 | C2 | C1 | H1 | 0.0° | 0.3° |
| F13 | C2 | C3 | H2 | 0.1° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 179.8° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C1 | C6 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | C15 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | H4 | 180.0° | 179.7° |
| C1 | C6 | C5 | C15 | 179.9° | 180.0° |
| C4 | C5 | C6 | C15 | 179.8° | 179.9° |
| C4 | C5 | C15 | N17 | 87.9° | 89.9° |
| C5 | C4 | C3 | H2 | 179.8° | 179.9° |
| C4 | C5 | C6 | H4 | 180.0° | 179.6° |
| C4 | C5 | C15 | H5 | 32.7° | 150.1° |
| C4 | C5 | C15 | H6 | 151.4° | 30.0° |
| C6 | C5 | C15 | N17 | 92.2° | 90.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.8° |
| C6 | C5 | C4 | H3 | 179.9° | 180.0° |
| C6 | C5 | C15 | H5 | 147.1° | 30.0° |
| C6 | C5 | C15 | H6 | 28.4° | 150.0° |
| C5 | C15 | N17 | H5 | 120.6° | 120.0° |
| C5 | C15 | N17 | H6 | 120.7° | 120.0° |
| C5 | C15 | N17 | C19 | 167.7° | 180.0° |
| C15 | C5 | C4 | H3 | 0.0° | 0.1° |
| C15 | C5 | C6 | H4 | 0.1° | 0.3° |
| C5 | C15 | H5 | H6 | 117.9° | 120.0° |
| C5 | C15 | N17 | H40 | 72.0° | 56.0° |
| F38 | C34 | F36 | F40 | 111.6° | 120.0° |
| F38 | C34 | F36 | C27 | 126.4° | 120.0° |
| F38 | C34 | F40 | C27 | 124.7° | 120.0° |
| F38 | C34 | C27 | C21 | 56.9° | 60.0° |
| F38 | C34 | C27 | C26 | 124.8° | 120.0° |
| C15 | N17 | C19 | H40 | 120.4° | 124.0° |
| C15 | N17 | C19 | C21 | 83.1° | 180.0° |
| N17 | C15 | H5 | H6 | 118.0° | 120.0° |
| C15 | N17 | C19 | H10 | 156.1° | 60.0° |
| C15 | N17 | C19 | H11 | 37.7° | 60.0° |
| N17 | C19 | C21 | H10 | 120.8° | 120.0° |
| N17 | C19 | C21 | H11 | 120.8° | 120.0° |
| N17 | C19 | C21 | C27 | 104.4° | 79.7° |
| N17 | C19 | C21 | C23 | 75.4° | 100.0° |
| C19 | N17 | C15 | H5 | 47.0° | 60.0° |
| C19 | N17 | C15 | H6 | 71.7° | 60.0° |
| N17 | C19 | H10 | H11 | 117.6° | 120.0° |
| F36 | C34 | F40 | C27 | 122.6° | 120.0° |
| F36 | C34 | C27 | C21 | 179.1° | 180.0° |
| F36 | C34 | C27 | C26 | 2.6° | 0.0° |
| F40 | C34 | C27 | C21 | 62.4° | 60.0° |
| F40 | C34 | C27 | C26 | 115.9° | 120.0° |
| C34 | C27 | C21 | C19 | 1.2° | 0.3° |
| C34 | C27 | C21 | C26 | 178.3° | 180.0° |
| C34 | C27 | C21 | C23 | 179.0° | 180.0° |
| C34 | C27 | C26 | C25 | 179.2° | 180.0° |
| C34 | C27 | C26 | H9 | 0.8° | 0.0° |
| C19 | C21 | C27 | C23 | 179.8° | 179.7° |
| C19 | C21 | C27 | C26 | 179.6° | 179.7° |
| C19 | C21 | C23 | C24 | 179.5° | 179.7° |
| C19 | C21 | C23 | H7 | 0.5° | 0.3° |
| C21 | C19 | H10 | H11 | 117.6° | 120.0° |
| C21 | C19 | N17 | H40 | 37.3° | 56.0° |
| C21 | C27 | C26 | C25 | 0.8° | 0.0° |
| C27 | C21 | C23 | C24 | 0.3° | 0.0° |
| C27 | C21 | C23 | H7 | 179.7° | 180.0° |
| C21 | C27 | C26 | H9 | 179.2° | 180.0° |
| C27 | C21 | C19 | H10 | 16.4° | 160.3° |
| C27 | C21 | C19 | H11 | 134.8° | 40.3° |
| C26 | C27 | C21 | C23 | 0.7° | 0.0° |
| C27 | C26 | C25 | H9 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.0° | 0.1° |
| C27 | C26 | C25 | H8 | 180.0° | 180.0° |
| C21 | C23 | C24 | H7 | 180.0° | 180.0° |
| C21 | C23 | C24 | C25 | 1.0° | 0.1° |
| C21 | C23 | C24 | C42 | 178.9° | 179.9° |
| C23 | C21 | C19 | H10 | 163.9° | 20.0° |
| C23 | C21 | C19 | H11 | 45.4° | 140.0° |
| C78 | C79 | C80 | H28 | 119.9° | 119.9° |
| C78 | C79 | C80 | H29 | 119.8° | 119.9° |
| C78 | C79 | C80 | C91 | 178.0° | 177.6° |
| C79 | C78 | N78 | H26 | 120.3° | 120.0° |
| C79 | C78 | N78 | H27 | 120.2° | 120.0° |
| C78 | C79 | C80 | C89 | 62.0° | 62.3° |
| C78 | C79 | C80 | C81 | 57.5° | 57.7° |
| C79 | C78 | N78 | C74 | 173.2° | 174.2° |
| C79 | C78 | N78 | C82 | 62.1° | 61.7° |
| C79 | C78 | H26 | H27 | 119.2° | 119.9° |
| C78 | C79 | H28 | H29 | 120.4° | 120.1° |
| C79 | C80 | C91 | C89 | 120.2° | 120.1° |
| C79 | C80 | C91 | C81 | 119.5° | 119.7° |
| C80 | C79 | C78 | N78 | 61.4° | 59.2° |
| C79 | C80 | C89 | C81 | 119.0° | 119.7° |
| C79 | C80 | C81 | C82 | 56.5° | 57.7° |
| C80 | C79 | C78 | H26 | 58.9° | 60.8° |
| C80 | C79 | C78 | H27 | 178.3° | 179.2° |
| C80 | C79 | H28 | H29 | 120.4° | 120.1° |
| C79 | C80 | C81 | H30 | 63.6° | 62.3° |
| C79 | C80 | C81 | H31 | 176.6° | 177.6° |
| C79 | C80 | C89 | H34 | 180.0° | 60.0° |
| C79 | C80 | C89 | H35 | 60.0° | 180.0° |
| C79 | C80 | C89 | H36 | 60.0° | 60.0° |
| C79 | C80 | C91 | H37 | 180.0° | 60.0° |
| C79 | C80 | C91 | H38 | 60.0° | 180.0° |
| C79 | C80 | C91 | H39 | 60.0° | 60.0° |
| C91 | C80 | C89 | C81 | 120.7° | 120.2° |
| C91 | C80 | C81 | C82 | 176.8° | 177.6° |
| C91 | C80 | C79 | H28 | 58.2° | 57.7° |
| C91 | C80 | C79 | H29 | 62.1° | 62.4° |
| C91 | C80 | C81 | H30 | 56.7° | 57.6° |
| C91 | C80 | C81 | H31 | 63.1° | 62.5° |
| C91 | C80 | C89 | H34 | 59.7° | 179.9° |
| C91 | C80 | C89 | H35 | 60.3° | 59.9° |
| C91 | C80 | C89 | H36 | 179.7° | 60.1° |
| C80 | C91 | H37 | H38 | 120.0° | 120.0° |
| C80 | C91 | H37 | H39 | 120.0° | 120.0° |
| C80 | C91 | H38 | H39 | 120.0° | 120.0° |
| C26 | C25 | C24 | C23 | 0.9° | 0.1° |
| C26 | C25 | C24 | H8 | 180.0° | 180.0° |
| C26 | C25 | C24 | C42 | 178.7° | 180.0° |
| C78 | N78 | C74 | C82 | 122.5° | 124.1° |
| C78 | N78 | C82 | C81 | 59.9° | 61.7° |
| C78 | N78 | C74 | C71 | 172.7° | 170.0° |
| C78 | N78 | C74 | H24 | 66.8° | 50.1° |
| C78 | N78 | C74 | H25 | 52.1° | 70.0° |
| N78 | C78 | H26 | H27 | 119.2° | 120.0° |
| N78 | C78 | C79 | H28 | 58.4° | 60.8° |
| N78 | C78 | C79 | H29 | 178.7° | 179.1° |
| C78 | N78 | C82 | H32 | 60.3° | 178.2° |
| C78 | N78 | C82 | H33 | 179.8° | 58.3° |
| C23 | C24 | C25 | C42 | 177.8° | 179.9° |
| C23 | C24 | C42 | N47 | 138.9° | 34.9° |
| C23 | C24 | C42 | C44 | 42.5° | 145.3° |
| C23 | C24 | C25 | H8 | 179.1° | 180.0° |
| C89 | C80 | C81 | C82 | 63.1° | 62.2° |
| C89 | C80 | C79 | H28 | 178.1° | 177.8° |
| C89 | C80 | C79 | H29 | 57.8° | 57.7° |
| C89 | C80 | C81 | H30 | 176.8° | 177.8° |
| C89 | C80 | C81 | H31 | 57.0° | 57.7° |
| C80 | C89 | H34 | H35 | 120.1° | 120.0° |
| C80 | C89 | H34 | H36 | 120.0° | 120.0° |
| C80 | C89 | H35 | H36 | 120.0° | 120.0° |
| C89 | C80 | C91 | H37 | 59.8° | 60.2° |
| C89 | C80 | C91 | H38 | 179.8° | 59.9° |
| C89 | C80 | C91 | H39 | 60.2° | 179.9° |
| C80 | C81 | C82 | N78 | 58.2° | 59.2° |
| C80 | C81 | C82 | H30 | 120.1° | 120.0° |
| C80 | C81 | C82 | H31 | 120.1° | 120.0° |
| C81 | C80 | C79 | H28 | 62.3° | 62.3° |
| C81 | C80 | C79 | H29 | 177.4° | 177.6° |
| C80 | C81 | H30 | H31 | 119.7° | 120.1° |
| C80 | C81 | C82 | H32 | 62.0° | 179.2° |
| C80 | C81 | C82 | H33 | 178.4° | 60.8° |
| C81 | C80 | C89 | H34 | 61.0° | 59.7° |
| C81 | C80 | C89 | H35 | 179.0° | 60.3° |
| C81 | C80 | C89 | H36 | 59.0° | 179.7° |
| C81 | C80 | C91 | H37 | 60.5° | 179.7° |
| C81 | C80 | C91 | H38 | 59.5° | 60.3° |
| C81 | C80 | C91 | H39 | 179.5° | 59.7° |
| C25 | C24 | C42 | N47 | 43.4° | 145.0° |
| C25 | C24 | C42 | C44 | 135.2° | 34.8° |
| C25 | C24 | C23 | H7 | 178.9° | 180.0° |
| C24 | C25 | C26 | H9 | 180.0° | 180.0° |
| C24 | C42 | N47 | C44 | 178.8° | 179.8° |
| C24 | C42 | N47 | N46 | 179.4° | 179.9° |
| C24 | C42 | C44 | C56 | 0.8° | 0.3° |
| C24 | C42 | C44 | C45 | 179.0° | 179.9° |
| C42 | C24 | C23 | H7 | 1.1° | 0.1° |
| C42 | C24 | C25 | H8 | 1.3° | 0.1° |
| C74 | N78 | C82 | C81 | 176.9° | 174.2° |
| N78 | C74 | C71 | H24 | 120.5° | 119.9° |
| N78 | C74 | C71 | H25 | 120.5° | 120.1° |
| N78 | C74 | C71 | O74 | 51.2° | 59.9° |
| N78 | C74 | C71 | C69 | 179.1° | 180.0° |
| N78 | C74 | C71 | H23 | 65.6° | 60.0° |
| N78 | C74 | H24 | H25 | 118.3° | 120.1° |
| C74 | N78 | C78 | H26 | 66.5° | 65.8° |
| C74 | N78 | C78 | H27 | 53.0° | 54.2° |
| C74 | N78 | C82 | H32 | 62.8° | 54.2° |
| C74 | N78 | C82 | H33 | 56.7° | 65.8° |
| N78 | C82 | C81 | H32 | 120.2° | 120.0° |
| N78 | C82 | C81 | H33 | 120.2° | 120.0° |
| C82 | N78 | C74 | C71 | 64.8° | 65.9° |
| C82 | N78 | C74 | H24 | 55.7° | 174.2° |
| C82 | N78 | C74 | H25 | 174.6° | 54.2° |
| C82 | N78 | C78 | H26 | 58.2° | 58.3° |
| C82 | N78 | C78 | H27 | 177.7° | 178.3° |
| N78 | C82 | C81 | H30 | 61.9° | 60.8° |
| N78 | C82 | C81 | H31 | 178.3° | 179.1° |
| N78 | C82 | H32 | H33 | 119.3° | 119.9° |
| C82 | C81 | H30 | H31 | 119.7° | 120.1° |
| C81 | C82 | H32 | H33 | 119.3° | 120.0° |
| C74 | C71 | O74 | C69 | 127.3° | 120.0° |
| C74 | C71 | O74 | H23 | 116.2° | 119.9° |
| C74 | C71 | C69 | N46 | 75.5° | 175.0° |
| C74 | C71 | C69 | H23 | 115.2° | 120.0° |
| C74 | C71 | C69 | H21 | 45.5° | 54.9° |
| C74 | C71 | C69 | H22 | 163.6° | 65.0° |
| C71 | C74 | H24 | H25 | 118.3° | 120.0° |
| C74 | C71 | O74 | H43 | 180.0° | 60.1° |
| N47 | C42 | C44 | C56 | 179.5° | 179.9° |
| N47 | C42 | C44 | C45 | 0.4° | 0.0° |
| C42 | N47 | N46 | C45 | 0.7° | 0.4° |
| C42 | N47 | N46 | C69 | 179.6° | 179.8° |
| C44 | C42 | N47 | N46 | 0.6° | 0.3° |
| C42 | C44 | C56 | C45 | 179.8° | 179.8° |
| C42 | C44 | C56 | N55 | 151.5° | 169.0° |
| C42 | C44 | C45 | N46 | 0.1° | 0.2° |
| C42 | C44 | C45 | C53 | 179.7° | 179.7° |
| C42 | C44 | C56 | H16 | 32.5° | 71.6° |
| C42 | C44 | C56 | H17 | 89.4° | 49.5° |
| N47 | N46 | C45 | C44 | 0.5° | 0.4° |
| N47 | N46 | C45 | C69 | 178.8° | 179.8° |
| N47 | N46 | C69 | C71 | 93.0° | 89.8° |
| N47 | N46 | C45 | C53 | 180.0° | 179.5° |
| N47 | N46 | C69 | H21 | 28.0° | 150.2° |
| N47 | N46 | C69 | H22 | 146.1° | 30.2° |
| C44 | C56 | N55 | H16 | 119.1° | 119.4° |
| C44 | C56 | N55 | H17 | 119.1° | 119.4° |
| C56 | C44 | C45 | N46 | 179.9° | 179.6° |
| C56 | C44 | C45 | C53 | 0.5° | 0.5° |
| C44 | C56 | N55 | C54 | 62.4° | 44.2° |
| C44 | C56 | N55 | S62 | 145.3° | 135.8° |
| C44 | C56 | H16 | H17 | 122.7° | 121.1° |
| C45 | C44 | C56 | N55 | 28.3° | 11.2° |
| C44 | C45 | N46 | C53 | 179.6° | 179.9° |
| C44 | C45 | N46 | C69 | 179.3° | 179.8° |
| C44 | C45 | C53 | C54 | 1.0° | 18.0° |
| C44 | C45 | C53 | H12 | 121.1° | 101.8° |
| C44 | C45 | C53 | H13 | 119.2° | 137.8° |
| C45 | C44 | C56 | H16 | 147.4° | 108.2° |
| C45 | C44 | C56 | H17 | 90.8° | 130.7° |
| C56 | N55 | C54 | S62 | 154.8° | 180.0° |
| C56 | N55 | C54 | C53 | 68.0° | 64.5° |
| C56 | N55 | S62 | C66 | 80.3° | 90.0° |
| C56 | N55 | S62 | O64 | 36.3° | 26.1° |
| C56 | N55 | S62 | O68 | 164.2° | 153.9° |
| C56 | N55 | C54 | H14 | 171.9° | 175.6° |
| C56 | N55 | C54 | H15 | 52.1° | 55.5° |
| N55 | C56 | H16 | H17 | 122.7° | 121.2° |
| O74 | C71 | C69 | N46 | 52.2° | 65.0° |
| O74 | C71 | C69 | H23 | 117.1° | 120.0° |
| O74 | C71 | C69 | H21 | 173.1° | 175.0° |
| O74 | C71 | C69 | H22 | 68.8° | 55.0° |
| O74 | C71 | C74 | H24 | 171.8° | 60.0° |
| O74 | C71 | C74 | H25 | 69.3° | 180.0° |
| C45 | N46 | C69 | C71 | 88.3° | 90.0° |
| N46 | C45 | C53 | C54 | 178.5° | 162.1° |
| N46 | C45 | C53 | H12 | 58.4° | 78.1° |
| N46 | C45 | C53 | H13 | 61.3° | 42.3° |
| C45 | N46 | C69 | H21 | 150.7° | 30.0° |
| C45 | N46 | C69 | H22 | 32.7° | 150.0° |
| N46 | C69 | C71 | H21 | 121.0° | 120.1° |
| N46 | C69 | C71 | H22 | 120.9° | 120.0° |
| C69 | N46 | C45 | C53 | 1.1° | 0.3° |
| N46 | C69 | H21 | H22 | 116.9° | 120.0° |
| N46 | C69 | C71 | H23 | 169.3° | 55.0° |
| C71 | C69 | H21 | H22 | 117.0° | 120.0° |
| C69 | C71 | C74 | H24 | 60.4° | 60.1° |
| C69 | C71 | C74 | H25 | 58.6° | 60.0° |
| C69 | C71 | O74 | H43 | 52.7° | 59.9° |
| C45 | C53 | C54 | N55 | 32.0° | 45.4° |
| C45 | C53 | C54 | H12 | 120.1° | 119.8° |
| C45 | C53 | C54 | H13 | 120.1° | 119.8° |
| C45 | C53 | H12 | H13 | 119.6° | 120.3° |
| C45 | C53 | C54 | H14 | 152.1° | 165.3° |
| C45 | C53 | C54 | H15 | 88.0° | 74.6° |
| N55 | C54 | C53 | H14 | 120.1° | 119.9° |
| N55 | C54 | C53 | H15 | 120.1° | 120.0° |
| C54 | N55 | S62 | C66 | 71.2° | 90.0° |
| C54 | N55 | S62 | O64 | 172.2° | 154.0° |
| C54 | N55 | S62 | O68 | 44.4° | 26.1° |
| N55 | C54 | C53 | H12 | 152.1° | 74.4° |
| N55 | C54 | C53 | H13 | 88.1° | 165.2° |
| N55 | C54 | H14 | H15 | 119.7° | 120.2° |
| C54 | N55 | C56 | H16 | 178.5° | 75.2° |
| C54 | N55 | C56 | H17 | 56.6° | 163.6° |
| S62 | N55 | C54 | C53 | 137.2° | 115.5° |
| N55 | S62 | C66 | O64 | 115.6° | 111.6° |
| N55 | S62 | C66 | O68 | 114.1° | 111.6° |
| N55 | S62 | O64 | O68 | 120.4° | 116.8° |
| S62 | N55 | C54 | H14 | 17.1° | 4.4° |
| S62 | N55 | C54 | H15 | 102.7° | 124.5° |
| S62 | N55 | C56 | H16 | 26.3° | 104.8° |
| S62 | N55 | C56 | H17 | 95.6° | 16.4° |
| N55 | S62 | C66 | H18 | 180.0° | 60.0° |
| N55 | S62 | C66 | H19 | 60.0° | 180.0° |
| N55 | S62 | C66 | H20 | 60.0° | 60.0° |
| C54 | C53 | H12 | H13 | 119.7° | 120.3° |
| C53 | C54 | H14 | H15 | 119.7° | 120.2° |
| C66 | S62 | O64 | O68 | 124.5° | 131.5° |
| S62 | C66 | H18 | H19 | 120.0° | 120.0° |
| S62 | C66 | H18 | H20 | 120.0° | 120.0° |
| S62 | C66 | H19 | H20 | 120.0° | 119.9° |
| O64 | S62 | C66 | H18 | 64.4° | 171.6° |
| O64 | S62 | C66 | H19 | 55.6° | 68.3° |
| O64 | S62 | C66 | H20 | 175.6° | 51.6° |
| O68 | S62 | C66 | H18 | 65.9° | 51.6° |
| O68 | S62 | C66 | H19 | 174.1° | 68.4° |
| O68 | S62 | C66 | H20 | 54.1° | 171.6° |
| H1 | C1 | C6 | H4 | 0.0° | 0.1° |
| H2 | C3 | C4 | H3 | 0.2° | 0.0° |
| H5 | C15 | N17 | H40 | 167.4° | 176.0° |
| H6 | C15 | N17 | H40 | 48.7° | 64.0° |
| H8 | C25 | C26 | H9 | 0.0° | 0.0° |
| H10 | C19 | N17 | H40 | 83.5° | 64.0° |
| H11 | C19 | N17 | H40 | 158.1° | 176.0° |
| H12 | C53 | C54 | H14 | 87.8° | 45.4° |
| H12 | C53 | C54 | H15 | 32.1° | 165.6° |
| H13 | C53 | C54 | H14 | 32.0° | 74.9° |
| H13 | C53 | C54 | H15 | 151.8° | 45.2° |
| H18 | C66 | H19 | H20 | 120.0° | 120.1° |
| H21 | C69 | C71 | H23 | 69.7° | 65.0° |
| H22 | C69 | C71 | H23 | 48.4° | 175.0° |
| H23 | C71 | C74 | H24 | 54.9° | 179.9° |
| H23 | C71 | C74 | H25 | 173.8° | 60.0° |
| H23 | C71 | O74 | H43 | 63.8° | 180.0° |
| H26 | C78 | C79 | H28 | 178.7° | 179.2° |
| H26 | C78 | C79 | H29 | 61.0° | 59.1° |
| H27 | C78 | C79 | H28 | 61.8° | 59.3° |
| H27 | C78 | C79 | H29 | 58.5° | 60.8° |
| H30 | C81 | C82 | H32 | 177.9° | 59.2° |
| H30 | C81 | C82 | H33 | 58.3° | 179.2° |
| H31 | C81 | C82 | H32 | 58.1° | 60.9° |
| H31 | C81 | C82 | H33 | 61.5° | 59.2° |
| H34 | C89 | H35 | H36 | 119.9° | 120.0° |
| H37 | C91 | H38 | H39 | 120.0° | 120.0° |
