BAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F13 | C3 | sing | 1.35Å | 1.37Å | |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| F36 | C34 | sing | 1.40Å | 1.36Å | |
| C6 | C15 | sing | 1.51Å | 1.53Å | |
| N17 | C15 | sing | 1.47Å | 1.48Å | |
| N17 | C19 | sing | 1.47Å | 1.48Å | |
| F40 | C34 | sing | 1.40Å | 1.33Å | |
| C34 | F38 | sing | 1.40Å | 1.33Å | |
| C34 | C27 | sing | 1.51Å | 1.50Å | |
| C91 | C89 | sing | 1.53Å | 1.53Å | |
| 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 | 1.39Å | Aromatic |
| C89 | C95 | sing | 1.53Å | 1.51Å | |
| C89 | C93 | sing | 1.53Å | 1.53Å | |
| C89 | C80 | sing | 1.53Å | 1.53Å | |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C81 | C80 | sing | 1.53Å | 1.52Å | |
| C81 | C82 | sing | 1.53Å | 1.50Å | |
| C23 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C80 | C79 | sing | 1.53Å | 1.50Å | |
| C82 | N76 | sing | 1.47Å | 1.50Å | |
| C25 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C42 | sing | 1.48Å | 1.48Å | |
| C79 | C78 | sing | 1.53Å | 1.52Å | |
| N76 | C74 | sing | 1.47Å | 1.44Å | |
| N76 | C78 | sing | 1.47Å | 1.49Å | |
| C42 | N44 | doub | 1.32Å | 1.33Å | Aromatic |
| C42 | C47 | sing | 1.40Å | 1.41Å | Aromatic |
| N44 | N45 | sing | 1.40Å | 1.37Å | Aromatic |
| C74 | C72 | sing | 1.53Å | 1.50Å | |
| C47 | C53 | sing | 1.51Å | 1.48Å | |
| C47 | C46 | doub | 1.36Å | 1.34Å | Aromatic |
| C53 | N54 | sing | 1.47Å | 1.47Å | |
| N45 | C46 | sing | 1.35Å | 1.35Å | Aromatic |
| N45 | C70 | sing | 1.46Å | 1.43Å | |
| C46 | C56 | sing | 1.51Å | 1.49Å | |
| C72 | C70 | sing | 1.53Å | 1.55Å | |
| N54 | C55 | sing | 1.47Å | 1.51Å | |
| N54 | S62 | sing | 1.66Å | 1.61Å | |
| C55 | C56 | sing | 1.53Å | 1.52Å | |
| C64 | S62 | sing | 1.81Å | 1.75Å | |
| O66 | S62 | doub | 1.42Å | 1.43Å | |
| S62 | O68 | doub | 1.42Å | 1.43Å | |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C53 | H12 | sing | 1.09Å | 1.10Å | |
| C53 | H13 | sing | 1.09Å | 1.10Å | |
| C55 | H14 | sing | 1.09Å | 1.10Å | |
| C55 | H15 | sing | 1.09Å | 1.10Å | |
| C56 | H16 | sing | 1.09Å | 1.10Å | |
| C56 | H17 | sing | 1.09Å | 1.10Å | |
| C64 | H18 | sing | 1.09Å | 1.10Å | |
| C64 | H19 | sing | 1.09Å | 1.10Å | |
| C64 | H20 | sing | 1.09Å | 1.10Å | |
| C70 | H21 | sing | 1.09Å | 1.10Å | |
| C70 | H22 | sing | 1.09Å | 1.10Å | |
| C72 | H23 | sing | 1.09Å | 1.10Å | |
| C72 | H24 | sing | 1.09Å | 1.10Å | |
| C74 | H25 | sing | 1.09Å | 1.10Å | |
| C74 | H26 | sing | 1.09Å | 1.10Å | |
| C78 | H27 | sing | 1.09Å | 1.10Å | |
| C78 | H28 | sing | 1.09Å | 1.10Å | |
| C79 | H29 | sing | 1.09Å | 1.10Å | |
| C79 | H30 | sing | 1.09Å | 1.10Å | |
| C80 | H31 | sing | 1.09Å | 1.10Å | |
| C81 | H32 | sing | 1.09Å | 1.10Å | |
| C81 | H33 | sing | 1.09Å | 1.10Å | |
| C82 | H34 | sing | 1.09Å | 1.10Å | |
| C82 | H35 | sing | 1.09Å | 1.10Å | |
| C91 | H36 | sing | 1.09Å | 1.10Å | |
| C91 | H37 | sing | 1.09Å | 1.10Å | |
| C91 | H38 | sing | 1.09Å | 1.10Å | |
| C93 | H39 | sing | 1.09Å | 1.10Å | |
| C93 | H40 | sing | 1.09Å | 1.10Å | |
| C93 | H41 | sing | 1.09Å | 1.10Å | |
| C95 | H42 | sing | 1.09Å | 1.10Å | |
| C95 | H43 | sing | 1.09Å | 1.10Å | |
| C95 | H44 | sing | 1.09Å | 1.10Å | |
| N17 | H45 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F13 | C3 | C2 | 118.8° | 120.0° |
| F13 | C3 | C4 | 118.4° | 120.1° |
| C2 | C3 | C4 | 122.9° | 119.9° |
| C3 | C2 | C1 | 118.1° | 120.0° |
| C3 | C2 | H6 | 120.9° | 120.1° |
| C3 | C4 | C5 | 118.2° | 120.0° |
| C3 | C4 | H10 | 120.9° | 120.0° |
| C2 | C1 | C6 | 121.1° | 120.0° |
| C2 | C1 | H3 | 119.5° | 120.0° |
| C1 | C2 | H6 | 121.0° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C5 | C4 | H10 | 120.9° | 120.0° |
| C4 | C5 | H11 | 119.4° | 120.0° |
| C1 | C6 | C5 | 118.5° | 120.0° |
| C1 | C6 | C15 | 121.1° | 120.0° |
| C6 | C1 | H3 | 119.4° | 119.9° |
| C5 | C6 | C15 | 120.4° | 120.0° |
| C6 | C5 | H11 | 119.4° | 120.0° |
| F36 | C34 | F40 | 107.2° | 109.5° |
| F36 | C34 | F38 | 106.3° | 109.5° |
| F36 | C34 | C27 | 112.7° | 109.5° |
| C6 | C15 | N17 | 115.4° | 109.5° |
| C6 | C15 | H4 | 108.0° | 109.5° |
| C6 | C15 | H5 | 108.0° | 109.5° |
| C15 | N17 | C19 | 111.4° | 111.0° |
| N17 | C15 | H4 | 108.0° | 109.5° |
| N17 | C15 | H5 | 108.0° | 109.4° |
| C15 | N17 | H45 | 109.0° | 111.0° |
| N17 | C19 | C21 | 112.2° | 109.5° |
| N17 | C19 | H1 | 108.8° | 109.5° |
| N17 | C19 | H2 | 108.8° | 109.4° |
| C19 | N17 | H45 | 109.0° | 111.0° |
| F40 | C34 | F38 | 105.6° | 109.5° |
| F40 | C34 | C27 | 112.8° | 109.4° |
| F38 | C34 | C27 | 111.7° | 109.5° |
| C34 | C27 | C21 | 121.3° | 119.9° |
| C34 | C27 | C26 | 119.5° | 119.9° |
| C91 | C89 | C95 | 109.1° | 109.5° |
| C91 | C89 | C93 | 108.7° | 109.5° |
| C91 | C89 | C80 | 110.0° | 109.4° |
| C89 | C91 | H36 | 109.5° | 109.4° |
| C89 | C91 | H37 | 109.5° | 109.5° |
| C89 | C91 | H38 | 109.5° | 109.4° |
| C19 | C21 | C27 | 121.4° | 119.9° |
| C19 | C21 | C23 | 119.6° | 119.9° |
| C21 | C19 | H1 | 108.8° | 109.5° |
| C21 | C19 | H2 | 108.8° | 109.5° |
| C21 | C27 | C26 | 119.2° | 120.2° |
| C27 | C21 | C23 | 119.1° | 120.1° |
| C27 | C26 | C25 | 120.8° | 120.2° |
| C27 | C26 | H9 | 119.6° | 119.9° |
| C21 | C23 | C24 | 121.5° | 119.9° |
| C21 | C23 | H7 | 119.3° | 120.1° |
| C95 | C89 | C93 | 109.3° | 109.5° |
| C95 | C89 | C80 | 109.2° | 109.5° |
| C89 | C95 | H42 | 109.5° | 109.5° |
| C89 | C95 | H43 | 109.5° | 109.5° |
| C89 | C95 | H44 | 109.4° | 109.5° |
| C93 | C89 | C80 | 110.5° | 109.4° |
| C89 | C93 | H39 | 109.5° | 109.4° |
| C89 | C93 | H40 | 109.5° | 109.5° |
| C89 | C93 | H41 | 109.5° | 109.5° |
| C89 | C80 | C81 | 114.5° | 109.6° |
| C89 | C80 | C79 | 114.6° | 109.5° |
| C89 | C80 | H31 | 106.3° | 109.6° |
| C26 | C25 | C24 | 120.3° | 119.8° |
| C26 | C25 | H8 | 119.9° | 120.2° |
| C25 | C26 | H9 | 119.6° | 119.9° |
| C80 | C81 | C82 | 108.7° | 109.3° |
| C81 | C80 | C79 | 107.9° | 109.1° |
| C81 | C80 | H31 | 106.4° | 109.5° |
| C80 | C81 | H32 | 109.6° | 109.5° |
| C80 | C81 | H33 | 109.7° | 109.5° |
| C81 | C82 | N76 | 112.0° | 109.5° |
| C82 | C81 | H32 | 109.7° | 109.5° |
| C82 | C81 | H33 | 109.6° | 109.5° |
| C81 | C82 | H34 | 108.8° | 109.5° |
| C81 | C82 | H35 | 108.8° | 109.4° |
| C23 | C24 | C25 | 119.1° | 119.8° |
| C23 | C24 | C42 | 118.4° | 120.1° |
| C24 | C23 | H7 | 119.3° | 120.1° |
| C80 | C79 | C78 | 106.3° | 109.3° |
| C80 | C79 | H29 | 110.3° | 109.5° |
| C80 | C79 | H30 | 110.3° | 109.5° |
| C79 | C80 | H31 | 106.6° | 109.5° |
| C82 | N76 | C74 | 113.1° | 111.0° |
| C82 | N76 | C78 | 111.9° | 111.2° |
| N76 | C82 | H34 | 108.8° | 109.5° |
| N76 | C82 | H35 | 108.8° | 109.5° |
| C25 | C24 | C42 | 122.4° | 120.1° |
| C24 | C25 | H8 | 119.9° | 120.0° |
| C24 | C42 | N44 | 121.1° | 126.1° |
| C24 | C42 | C47 | 127.4° | 126.1° |
| C79 | C78 | N76 | 111.8° | 109.5° |
| C79 | C78 | H27 | 108.9° | 109.5° |
| C79 | C78 | H28 | 108.9° | 109.5° |
| C78 | C79 | H29 | 110.2° | 109.5° |
| C78 | C79 | H30 | 110.3° | 109.5° |
| C74 | N76 | C78 | 111.5° | 111.0° |
| N76 | C74 | C72 | 110.5° | 109.5° |
| N76 | C74 | H25 | 109.2° | 109.5° |
| N76 | C74 | H26 | 109.2° | 109.4° |
| N76 | C78 | H27 | 108.9° | 109.4° |
| N76 | C78 | H28 | 108.9° | 109.4° |
| N44 | C42 | C47 | 111.4° | 107.8° |
| C42 | N44 | N45 | 103.5° | 108.2° |
| C42 | C47 | C53 | 131.7° | 128.0° |
| C42 | C47 | C46 | 105.5° | 108.1° |
| N44 | N45 | C46 | 112.1° | 108.1° |
| N44 | N45 | C70 | 119.4° | 126.0° |
| C74 | C72 | C70 | 112.2° | 109.5° |
| C74 | C72 | H23 | 108.8° | 109.5° |
| C74 | C72 | H24 | 108.8° | 109.4° |
| C72 | C74 | H25 | 109.2° | 109.5° |
| C72 | C74 | H26 | 109.2° | 109.5° |
| C53 | C47 | C46 | 122.8° | 123.9° |
| C47 | C53 | N54 | 112.7° | 107.3° |
| C47 | C53 | H12 | 108.7° | 109.9° |
| C47 | C53 | H13 | 108.7° | 109.9° |
| C47 | C46 | N45 | 107.5° | 107.8° |
| C47 | C46 | C56 | 124.8° | 124.4° |
| C53 | N54 | C55 | 116.3° | 118.3° |
| C53 | N54 | S62 | 122.7° | 120.9° |
| N54 | C53 | H12 | 108.6° | 109.9° |
| N54 | C53 | H13 | 108.6° | 109.9° |
| C46 | N45 | C70 | 128.4° | 125.9° |
| N45 | C46 | C56 | 127.8° | 127.7° |
| N45 | C70 | C72 | 110.8° | 109.5° |
| N45 | C70 | H21 | 109.1° | 109.5° |
| N45 | C70 | H22 | 109.1° | 109.5° |
| C46 | C56 | C55 | 109.3° | 108.8° |
| C46 | C56 | H16 | 109.5° | 109.6° |
| C46 | C56 | H17 | 109.5° | 109.6° |
| C72 | C70 | H21 | 109.1° | 109.4° |
| C72 | C70 | H22 | 109.1° | 109.5° |
| C70 | C72 | H23 | 108.8° | 109.5° |
| C70 | C72 | H24 | 108.8° | 109.5° |
| C55 | N54 | S62 | 118.0° | 120.9° |
| N54 | C55 | C56 | 111.4° | 109.2° |
| N54 | C55 | H14 | 109.0° | 109.5° |
| N54 | C55 | H15 | 109.0° | 109.6° |
| N54 | S62 | C64 | 106.9° | 104.4° |
| N54 | S62 | O66 | 106.6° | 104.3° |
| N54 | S62 | O68 | 106.2° | 104.3° |
| C56 | C55 | H14 | 109.0° | 109.5° |
| C56 | C55 | H15 | 109.0° | 109.5° |
| C55 | C56 | H16 | 109.5° | 109.6° |
| C55 | C56 | H17 | 109.5° | 109.6° |
| C64 | S62 | O66 | 108.5° | 110.5° |
| C64 | S62 | O68 | 109.1° | 110.5° |
| S62 | C64 | H18 | 109.5° | 109.4° |
| S62 | C64 | H19 | 109.4° | 109.5° |
| S62 | C64 | H20 | 109.5° | 109.5° |
| O66 | S62 | O68 | 118.9° | 121.1° |
| H1 | C19 | H2 | 109.4° | 109.5° |
| H4 | C15 | H5 | 109.4° | 109.4° |
| H12 | C53 | H13 | 109.5° | 110.0° |
| H14 | C55 | H15 | 109.5° | 109.5° |
| H16 | C56 | H17 | 109.5° | 109.6° |
| H18 | C64 | H19 | 109.5° | 109.5° |
| H18 | C64 | H20 | 109.4° | 109.5° |
| H19 | C64 | H20 | 109.5° | 109.5° |
| H21 | C70 | H22 | 109.5° | 109.4° |
| H23 | C72 | H24 | 109.5° | 109.5° |
| H25 | C74 | H26 | 109.5° | 109.5° |
| H27 | C78 | H28 | 109.5° | 109.5° |
| H29 | C79 | H30 | 109.5° | 109.5° |
| H32 | C81 | H33 | 109.5° | 109.6° |
| H34 | C82 | H35 | 109.5° | 109.5° |
| H36 | C91 | H37 | 109.5° | 109.4° |
| H36 | C91 | H38 | 109.5° | 109.6° |
| H37 | C91 | H38 | 109.5° | 109.5° |
| H39 | C93 | H40 | 109.5° | 109.5° |
| H39 | C93 | H41 | 109.5° | 109.5° |
| H40 | C93 | H41 | 109.5° | 109.5° |
| H42 | C95 | H43 | 109.5° | 109.4° |
| H42 | C95 | H44 | 109.5° | 109.5° |
| H43 | C95 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F13 | C3 | C2 | C4 | 179.9° | 179.9° |
| F13 | C3 | C2 | C1 | 179.9° | 179.9° |
| F13 | C3 | C4 | C5 | 180.0° | 179.9° |
| F13 | C3 | C2 | H6 | 0.1° | 0.1° |
| F13 | C3 | C4 | H10 | 0.0° | 0.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C3 | C2 | C1 | H3 | 179.9° | 179.7° |
| C2 | C3 | C4 | H10 | 179.9° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H10 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | H6 | 179.8° | 180.0° |
| C3 | C4 | C5 | H11 | 179.8° | 180.0° |
| C2 | C1 | C6 | H3 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | C15 | 179.8° | 179.7° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C4 | C5 | C6 | H11 | 180.0° | 180.0° |
| C4 | C5 | C6 | C15 | 179.9° | 179.7° |
| C1 | C6 | C5 | C15 | 179.7° | 179.7° |
| C1 | C6 | C15 | N17 | 87.3° | 90.0° |
| C1 | C6 | C15 | H4 | 33.6° | 150.0° |
| C1 | C6 | C15 | H5 | 151.8° | 30.0° |
| C6 | C1 | C2 | H6 | 179.9° | 180.0° |
| C1 | C6 | C5 | H11 | 179.8° | 180.0° |
| C5 | C6 | C15 | N17 | 93.0° | 90.3° |
| C5 | C6 | C1 | H3 | 179.9° | 179.7° |
| C5 | C6 | C15 | H4 | 146.1° | 29.8° |
| C5 | C6 | C15 | H5 | 27.9° | 149.7° |
| C6 | C5 | C4 | H10 | 179.9° | 179.9° |
| F36 | C34 | F40 | F38 | 113.0° | 120.0° |
| F36 | C34 | F40 | C27 | 124.7° | 120.0° |
| F36 | C34 | F38 | C27 | 123.3° | 120.0° |
| F36 | C34 | C27 | C21 | 59.4° | 59.9° |
| F36 | C34 | C27 | C26 | 121.0° | 119.7° |
| C6 | C15 | N17 | H4 | 120.9° | 120.1° |
| C6 | C15 | N17 | H5 | 120.9° | 120.0° |
| C6 | C15 | N17 | C19 | 176.6° | 180.0° |
| C15 | C6 | C1 | H3 | 0.2° | 0.0° |
| C6 | C15 | H4 | H5 | 117.3° | 120.0° |
| C15 | C6 | C5 | H11 | 0.0° | 0.3° |
| C6 | C15 | N17 | H45 | 63.1° | 56.0° |
| C15 | N17 | C19 | H45 | 120.3° | 124.0° |
| C15 | N17 | C19 | C21 | 85.6° | 180.0° |
| C15 | N17 | C19 | H1 | 154.0° | 60.0° |
| C15 | N17 | C19 | H2 | 34.9° | 60.0° |
| N17 | C15 | H4 | H5 | 117.3° | 119.9° |
| N17 | C19 | C21 | H1 | 120.4° | 120.0° |
| N17 | C19 | C21 | H2 | 120.4° | 120.0° |
| N17 | C19 | C21 | C27 | 96.4° | 79.7° |
| N17 | C19 | C21 | C23 | 83.1° | 100.0° |
| N17 | C19 | H1 | H2 | 118.7° | 120.0° |
| C19 | N17 | C15 | H4 | 55.8° | 59.9° |
| C19 | N17 | C15 | H5 | 62.5° | 60.0° |
| F40 | C34 | F38 | C27 | 123.0° | 120.0° |
| F40 | C34 | C27 | C21 | 178.9° | 60.1° |
| F40 | C34 | C27 | C26 | 0.7° | 120.3° |
| F38 | C34 | C27 | C21 | 60.1° | 180.0° |
| F38 | C34 | C27 | C26 | 119.5° | 0.3° |
| C34 | C27 | C21 | C19 | 0.7° | 0.1° |
| C34 | C27 | C21 | C26 | 179.6° | 179.7° |
| C34 | C27 | C21 | C23 | 179.8° | 179.8° |
| C34 | C27 | C26 | C25 | 179.8° | 179.7° |
| C34 | C27 | C26 | H9 | 0.2° | 0.1° |
| C91 | C89 | C95 | C93 | 118.7° | 120.0° |
| C91 | C89 | C95 | C80 | 120.3° | 120.0° |
| C91 | C89 | C93 | C80 | 120.8° | 120.0° |
| C91 | C89 | C80 | C81 | 20.0° | 60.3° |
| C91 | C89 | C80 | C79 | 145.4° | 180.0° |
| C91 | C89 | C80 | H31 | 97.2° | 59.9° |
| C89 | C91 | H36 | H37 | 120.0° | 119.9° |
| C89 | C91 | H36 | H38 | 120.0° | 120.0° |
| C89 | C91 | H37 | H38 | 120.0° | 120.0° |
| C91 | C89 | C93 | H39 | 180.0° | 60.0° |
| C91 | C89 | C93 | H40 | 60.0° | 60.0° |
| C91 | C89 | C93 | H41 | 60.0° | 180.0° |
| C91 | C89 | C95 | H42 | 180.0° | 180.0° |
| C91 | C89 | C95 | H43 | 60.0° | 60.0° |
| C91 | C89 | C95 | H44 | 60.0° | 60.0° |
| C19 | C21 | C27 | C23 | 179.5° | 179.7° |
| C19 | C21 | C27 | C26 | 179.7° | 179.7° |
| C19 | C21 | C23 | C24 | 179.2° | 180.0° |
| C21 | C19 | H1 | H2 | 118.8° | 120.0° |
| C19 | C21 | C23 | H7 | 0.8° | 0.0° |
| C21 | C19 | N17 | H45 | 34.7° | 56.0° |
| C21 | C27 | C26 | C25 | 0.1° | 0.6° |
| C27 | C21 | C23 | C24 | 0.3° | 0.3° |
| C27 | C21 | C19 | H1 | 24.0° | 160.3° |
| C27 | C21 | C19 | H2 | 143.2° | 40.3° |
| C27 | C21 | C23 | H7 | 179.7° | 179.7° |
| C21 | C27 | C26 | H9 | 179.9° | 179.7° |
| C26 | C27 | C21 | C23 | 0.2° | 0.6° |
| C27 | C26 | C25 | H9 | 180.0° | 179.6° |
| C27 | C26 | C25 | C24 | 0.4° | 0.4° |
| C27 | C26 | C25 | H8 | 179.6° | 179.8° |
| C21 | C23 | C24 | H7 | 180.0° | 180.0° |
| C21 | C23 | C24 | C25 | 0.8° | 0.1° |
| C21 | C23 | C24 | C42 | 179.2° | 180.0° |
| C23 | C21 | C19 | H1 | 156.5° | 20.0° |
| C23 | C21 | C19 | H2 | 37.3° | 140.0° |
| C95 | C89 | C93 | C80 | 120.2° | 120.0° |
| C95 | C89 | C80 | C81 | 139.7° | 59.7° |
| C95 | C89 | C80 | C79 | 94.9° | 60.0° |
| C95 | C89 | C80 | H31 | 22.5° | 179.9° |
| C95 | C89 | C91 | H36 | 180.0° | 60.0° |
| C95 | C89 | C91 | H37 | 60.0° | 180.0° |
| C95 | C89 | C91 | H38 | 60.0° | 60.0° |
| C95 | C89 | C93 | H39 | 61.1° | 60.0° |
| C95 | C89 | C93 | H40 | 178.9° | 180.0° |
| C95 | C89 | C93 | H41 | 59.0° | 60.0° |
| C89 | C95 | H42 | H43 | 120.0° | 120.0° |
| C89 | C95 | H42 | H44 | 120.0° | 120.0° |
| C89 | C95 | H43 | H44 | 120.0° | 120.0° |
| C93 | C89 | C80 | C81 | 100.0° | 179.7° |
| C93 | C89 | C80 | C79 | 25.4° | 60.0° |
| C93 | C89 | C80 | H31 | 142.8° | 60.1° |
| C93 | C89 | C91 | H36 | 61.0° | 179.9° |
| C93 | C89 | C91 | H37 | 179.1° | 60.0° |
| C93 | C89 | C91 | H38 | 59.0° | 60.0° |
| C89 | C93 | H39 | H40 | 120.0° | 120.0° |
| C89 | C93 | H39 | H41 | 120.0° | 120.0° |
| C89 | C93 | H40 | H41 | 120.0° | 120.0° |
| C93 | C89 | C95 | H42 | 61.3° | 60.0° |
| C93 | C89 | C95 | H43 | 58.7° | 179.9° |
| C93 | C89 | C95 | H44 | 178.7° | 60.0° |
| C89 | C80 | C81 | C79 | 128.8° | 119.9° |
| C89 | C80 | C81 | H31 | 117.1° | 120.2° |
| C89 | C80 | C81 | C82 | 166.2° | 177.6° |
| C89 | C80 | C79 | H31 | 117.3° | 120.2° |
| C89 | C80 | C79 | C78 | 164.8° | 177.6° |
| C89 | C80 | C79 | H29 | 75.7° | 62.4° |
| C89 | C80 | C79 | H30 | 45.3° | 57.6° |
| C89 | C80 | C81 | H32 | 46.3° | 62.5° |
| C89 | C80 | C81 | H33 | 73.9° | 57.7° |
| C80 | C89 | C91 | H36 | 60.2° | 60.0° |
| C80 | C89 | C91 | H37 | 59.8° | 59.9° |
| C80 | C89 | C91 | H38 | 179.8° | 179.9° |
| C80 | C89 | C93 | H39 | 59.2° | 180.0° |
| C80 | C89 | C93 | H40 | 60.8° | 60.0° |
| C80 | C89 | C93 | H41 | 179.2° | 60.1° |
| C80 | C89 | C95 | H42 | 59.7° | 60.0° |
| C80 | C89 | C95 | H43 | 179.7° | 60.0° |
| C80 | C89 | C95 | H44 | 60.3° | 180.0° |
| C26 | C25 | C24 | C23 | 0.8° | 0.1° |
| C26 | C25 | C24 | H8 | 180.0° | 179.9° |
| C26 | C25 | C24 | C42 | 179.2° | 179.9° |
| C80 | C81 | C82 | H32 | 119.9° | 119.9° |
| C80 | C81 | C82 | H33 | 119.9° | 119.9° |
| C81 | C80 | C79 | H31 | 114.0° | 119.9° |
| C80 | C81 | C82 | N76 | 56.1° | 59.2° |
| C81 | C80 | C79 | C78 | 66.4° | 57.7° |
| C81 | C80 | C79 | H29 | 53.1° | 177.6° |
| C81 | C80 | C79 | H30 | 174.1° | 62.3° |
| C80 | C81 | H32 | H33 | 120.4° | 120.1° |
| C80 | C81 | C82 | H34 | 64.2° | 60.8° |
| C80 | C81 | C82 | H35 | 176.5° | 179.2° |
| C82 | C81 | C80 | C79 | 65.0° | 57.6° |
| C81 | C82 | N76 | H34 | 120.4° | 120.0° |
| C81 | C82 | N76 | H35 | 120.4° | 120.0° |
| C81 | C82 | N76 | C74 | 76.5° | 62.3° |
| C81 | C82 | N76 | C78 | 50.4° | 61.8° |
| C82 | C81 | C80 | H31 | 49.1° | 62.2° |
| C82 | C81 | H32 | H33 | 120.4° | 120.1° |
| C81 | C82 | H34 | H35 | 118.9° | 119.9° |
| C23 | C24 | C25 | C42 | 178.4° | 180.0° |
| C23 | C24 | C42 | N44 | 142.3° | 35.0° |
| C23 | C24 | C42 | C47 | 38.8° | 145.3° |
| C23 | C24 | C25 | H8 | 179.1° | 180.0° |
| C80 | C79 | C78 | H29 | 119.5° | 120.0° |
| C80 | C79 | C78 | H30 | 119.5° | 120.0° |
| C80 | C79 | C78 | N76 | 61.0° | 59.2° |
| C80 | C79 | C78 | H27 | 178.7° | 179.2° |
| C80 | C79 | C78 | H28 | 59.4° | 60.8° |
| C80 | C79 | H29 | H30 | 121.5° | 120.1° |
| C79 | C80 | C81 | H32 | 175.1° | 177.6° |
| C79 | C80 | C81 | H33 | 54.9° | 62.3° |
| C82 | N76 | C78 | C79 | 53.2° | 61.7° |
| C82 | N76 | C74 | C78 | 127.1° | 124.2° |
| C82 | N76 | C74 | C72 | 150.2° | 170.0° |
| C82 | N76 | C74 | H25 | 30.0° | 70.0° |
| C82 | N76 | C74 | H26 | 89.7° | 50.0° |
| C82 | N76 | C78 | H27 | 173.5° | 178.2° |
| C82 | N76 | C78 | H28 | 67.2° | 58.3° |
| N76 | C82 | C81 | H32 | 176.0° | 179.1° |
| N76 | C82 | C81 | H33 | 63.7° | 60.7° |
| N76 | C82 | H34 | H35 | 118.8° | 120.0° |
| C25 | C24 | C42 | N44 | 39.3° | 145.0° |
| C25 | C24 | C42 | C47 | 139.6° | 34.7° |
| C25 | C24 | C23 | H7 | 179.2° | 180.0° |
| C24 | C25 | C26 | H9 | 179.6° | 180.0° |
| C24 | C42 | N44 | C47 | 179.1° | 179.7° |
| C24 | C42 | N44 | N45 | 179.3° | 179.9° |
| C24 | C42 | C47 | C53 | 0.9° | 0.4° |
| C24 | C42 | C47 | C46 | 179.4° | 179.8° |
| C42 | C24 | C23 | H7 | 0.8° | 0.0° |
| C42 | C24 | C25 | H8 | 0.8° | 0.1° |
| C79 | C78 | N76 | C74 | 74.6° | 62.3° |
| C79 | C78 | N76 | H27 | 120.3° | 120.0° |
| C79 | C78 | N76 | H28 | 120.3° | 120.0° |
| C79 | C78 | H27 | H28 | 119.0° | 120.0° |
| C78 | C79 | H29 | H30 | 121.4° | 120.1° |
| C78 | C79 | C80 | H31 | 47.5° | 62.2° |
| N76 | C74 | C72 | H25 | 120.1° | 120.1° |
| N76 | C74 | C72 | H26 | 120.2° | 119.9° |
| N76 | C74 | C72 | C70 | 55.3° | 180.0° |
| N76 | C74 | C72 | H23 | 175.7° | 59.9° |
| N76 | C74 | C72 | H24 | 65.1° | 60.0° |
| N76 | C74 | H25 | H26 | 119.5° | 120.0° |
| C74 | N76 | C78 | H27 | 45.8° | 57.7° |
| C74 | N76 | C78 | H28 | 165.1° | 177.6° |
| C74 | N76 | C82 | H34 | 163.1° | 177.7° |
| C74 | N76 | C82 | H35 | 43.9° | 57.7° |
| C78 | N76 | C74 | C72 | 82.8° | 65.8° |
| C78 | N76 | C74 | H25 | 157.1° | 54.2° |
| C78 | N76 | C74 | H26 | 37.4° | 174.2° |
| N76 | C78 | H27 | H28 | 119.0° | 119.9° |
| N76 | C78 | C79 | H29 | 58.5° | 179.1° |
| N76 | C78 | C79 | H30 | 179.5° | 60.8° |
| C78 | N76 | C82 | H34 | 70.0° | 58.3° |
| C78 | N76 | C82 | H35 | 170.8° | 178.3° |
| N44 | C42 | C47 | C53 | 179.9° | 179.9° |
| N44 | C42 | C47 | C46 | 0.4° | 0.1° |
| C42 | N44 | N45 | C46 | 0.0° | 0.3° |
| C42 | N44 | N45 | C70 | 179.2° | 179.9° |
| C47 | C42 | N44 | N45 | 0.2° | 0.2° |
| C42 | C47 | C53 | C46 | 179.7° | 179.7° |
| C42 | C47 | C53 | N54 | 174.7° | 169.0° |
| C42 | C47 | C46 | N45 | 0.4° | 0.1° |
| C42 | C47 | C46 | C56 | 179.8° | 179.7° |
| C42 | C47 | C53 | H12 | 54.2° | 71.6° |
| C42 | C47 | C53 | H13 | 64.8° | 49.6° |
| N44 | N45 | C46 | C47 | 0.3° | 0.2° |
| N44 | N45 | C46 | C70 | 179.1° | 179.8° |
| N44 | N45 | C46 | C56 | 179.9° | 179.6° |
| N44 | N45 | C70 | C72 | 121.5° | 90.0° |
| N44 | N45 | C70 | H21 | 1.3° | 29.9° |
| N44 | N45 | C70 | H22 | 118.3° | 149.9° |
| C74 | C72 | C70 | N45 | 80.2° | 180.0° |
| C74 | C72 | C70 | H23 | 120.4° | 120.0° |
| C74 | C72 | C70 | H24 | 120.4° | 120.0° |
| C74 | C72 | C70 | H21 | 40.0° | 60.0° |
| C74 | C72 | C70 | H22 | 159.6° | 60.0° |
| C74 | C72 | H23 | H24 | 118.8° | 119.9° |
| C72 | C74 | H25 | H26 | 119.5° | 120.0° |
| C47 | C53 | N54 | H12 | 120.5° | 119.5° |
| C47 | C53 | N54 | H13 | 120.5° | 119.4° |
| C53 | C47 | C46 | N45 | 179.9° | 179.7° |
| C53 | C47 | C46 | C56 | 0.1° | 0.5° |
| C47 | C53 | N54 | C55 | 33.8° | 44.2° |
| C47 | C53 | N54 | S62 | 125.9° | 135.7° |
| C47 | C53 | H12 | H13 | 118.6° | 121.1° |
| C46 | C47 | C53 | N54 | 5.7° | 11.3° |
| C47 | C46 | N45 | C56 | 179.8° | 179.8° |
| C47 | C46 | N45 | C70 | 179.3° | 180.0° |
| C47 | C46 | C56 | C55 | 21.0° | 18.0° |
| C46 | C47 | C53 | H12 | 126.1° | 108.2° |
| C46 | C47 | C53 | H13 | 114.8° | 130.7° |
| C47 | C46 | C56 | H16 | 141.0° | 101.8° |
| C47 | C46 | C56 | H17 | 98.9° | 137.9° |
| C53 | N54 | C55 | S62 | 160.7° | 180.0° |
| C53 | N54 | C55 | C56 | 56.1° | 64.5° |
| C53 | N54 | S62 | C64 | 105.5° | 90.0° |
| C53 | N54 | S62 | O66 | 10.4° | 26.1° |
| C53 | N54 | S62 | O68 | 138.1° | 154.0° |
| N54 | C53 | H12 | H13 | 118.5° | 121.0° |
| C53 | N54 | C55 | H14 | 176.3° | 175.6° |
| C53 | N54 | C55 | H15 | 64.2° | 55.5° |
| C46 | N45 | C70 | C72 | 57.5° | 90.2° |
| N45 | C46 | C56 | C55 | 159.2° | 162.2° |
| N45 | C46 | C56 | H16 | 39.2° | 77.9° |
| N45 | C46 | C56 | H17 | 80.8° | 42.4° |
| C46 | N45 | C70 | H21 | 177.7° | 149.9° |
| C46 | N45 | C70 | H22 | 62.7° | 29.8° |
| C70 | N45 | C46 | C56 | 0.9° | 0.3° |
| N45 | C70 | C72 | H21 | 120.2° | 120.0° |
| N45 | C70 | C72 | H22 | 120.2° | 120.1° |
| N45 | C70 | H21 | H22 | 119.4° | 120.1° |
| N45 | C70 | C72 | H23 | 40.2° | 60.0° |
| N45 | C70 | C72 | H24 | 159.4° | 60.1° |
| C46 | C56 | C55 | N54 | 46.2° | 45.4° |
| C46 | C56 | C55 | H16 | 120.0° | 119.8° |
| C46 | C56 | C55 | H17 | 119.9° | 119.8° |
| C46 | C56 | C55 | H14 | 166.5° | 165.3° |
| C46 | C56 | C55 | H15 | 74.1° | 74.6° |
| C46 | C56 | H16 | H17 | 120.1° | 120.3° |
| C72 | C70 | H21 | H22 | 119.4° | 119.9° |
| C70 | C72 | H23 | H24 | 118.8° | 120.0° |
| C70 | C72 | C74 | H25 | 64.8° | 60.0° |
| C70 | C72 | C74 | H26 | 175.5° | 60.0° |
| N54 | C55 | C56 | H14 | 120.3° | 119.9° |
| N54 | C55 | C56 | H15 | 120.3° | 120.0° |
| C55 | N54 | S62 | C64 | 95.2° | 90.0° |
| C55 | N54 | S62 | O66 | 148.9° | 154.0° |
| C55 | N54 | S62 | O68 | 21.2° | 26.0° |
| C55 | N54 | C53 | H12 | 154.3° | 75.2° |
| C55 | N54 | C53 | H13 | 86.7° | 163.7° |
| N54 | C55 | H14 | H15 | 119.1° | 120.2° |
| N54 | C55 | C56 | H16 | 166.2° | 74.3° |
| N54 | C55 | C56 | H17 | 73.8° | 165.3° |
| S62 | N54 | C55 | C56 | 104.6° | 115.5° |
| N54 | S62 | C64 | O66 | 114.6° | 111.7° |
| N54 | S62 | C64 | O68 | 114.5° | 111.6° |
| N54 | S62 | O66 | O68 | 119.9° | 116.8° |
| S62 | N54 | C53 | H12 | 5.4° | 104.8° |
| S62 | N54 | C53 | H13 | 113.6° | 16.3° |
| S62 | N54 | C55 | H14 | 15.7° | 4.4° |
| S62 | N54 | C55 | H15 | 135.1° | 124.5° |
| N54 | S62 | C64 | H18 | 180.0° | 60.0° |
| N54 | S62 | C64 | H19 | 60.0° | 180.0° |
| N54 | S62 | C64 | H20 | 60.0° | 60.0° |
| C56 | C55 | H14 | H15 | 119.1° | 120.1° |
| C55 | C56 | H16 | H17 | 120.1° | 120.4° |
| C64 | S62 | O66 | O68 | 125.3° | 131.4° |
| S62 | C64 | H18 | H19 | 120.0° | 120.0° |
| S62 | C64 | H18 | H20 | 120.0° | 120.0° |
| S62 | C64 | H19 | H20 | 120.0° | 120.0° |
| O66 | S62 | C64 | H18 | 65.4° | 171.6° |
| O66 | S62 | C64 | H19 | 54.7° | 68.4° |
| O66 | S62 | C64 | H20 | 174.7° | 51.7° |
| O68 | S62 | C64 | H18 | 65.5° | 51.6° |
| O68 | S62 | C64 | H19 | 174.5° | 68.4° |
| O68 | S62 | C64 | H20 | 54.5° | 171.6° |
| H1 | C19 | N17 | H45 | 85.7° | 64.0° |
| H2 | C19 | N17 | H45 | 155.2° | 176.0° |
| H3 | C1 | C2 | H6 | 0.1° | 0.3° |
| H4 | C15 | N17 | H45 | 176.1° | 176.1° |
| H5 | C15 | N17 | H45 | 57.8° | 64.0° |
| H8 | C25 | C26 | H9 | 0.4° | 0.1° |
| H10 | C4 | C5 | H11 | 0.2° | 0.0° |
| H14 | C55 | C56 | H16 | 73.5° | 45.5° |
| H14 | C55 | C56 | H17 | 46.5° | 74.9° |
| H15 | C55 | C56 | H16 | 45.9° | 165.6° |
| H15 | C55 | C56 | H17 | 166.0° | 45.3° |
| H18 | C64 | H19 | H20 | 120.0° | 120.0° |
| H21 | C70 | C72 | H23 | 160.4° | 60.0° |
| H21 | C70 | C72 | H24 | 80.4° | 179.9° |
| H22 | C70 | C72 | H23 | 80.0° | 180.0° |
| H22 | C70 | C72 | H24 | 39.2° | 60.0° |
| H23 | C72 | C74 | H25 | 55.5° | 180.0° |
| H23 | C72 | C74 | H26 | 64.1° | 60.0° |
| H24 | C72 | C74 | H25 | 174.7° | 60.0° |
| H24 | C72 | C74 | H26 | 55.1° | 180.0° |
| H27 | C78 | C79 | H29 | 61.8° | 60.9° |
| H27 | C78 | C79 | H30 | 59.2° | 59.2° |
| H28 | C78 | C79 | H29 | 178.9° | 59.2° |
| H28 | C78 | C79 | H30 | 60.2° | 179.2° |
| H29 | C79 | C80 | H31 | 167.0° | 57.7° |
| H30 | C79 | C80 | H31 | 72.0° | 177.8° |
| H31 | C80 | C81 | H32 | 70.8° | 57.7° |
| H31 | C80 | C81 | H33 | 168.9° | 177.9° |
| H32 | C81 | C82 | H34 | 55.6° | 59.1° |
| H32 | C81 | C82 | H35 | 63.6° | 60.9° |
| H33 | C81 | C82 | H34 | 175.9° | 179.2° |
| H33 | C81 | C82 | H35 | 56.6° | 59.3° |
| H36 | C91 | H37 | H38 | 120.0° | 120.1° |
| H39 | C93 | H40 | H41 | 120.0° | 120.0° |
| H42 | C95 | H43 | H44 | 120.0° | 120.0° |
