B8J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C95 | N15 | sing | 1.46Å | 1.46Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| F97 | C87 | sing | 1.40Å | 1.33Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| N15 | C6 | sing | 1.39Å | 1.39Å | |
| N15 | C14 | sing | 1.35Å | 1.39Å | |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| F93 | C87 | sing | 1.40Å | 1.34Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C87 | F91 | sing | 1.40Å | 1.31Å | |
| C87 | C78 | sing | 1.51Å | 1.50Å | |
| C14 | O95 | doub | 1.22Å | 1.22Å | |
| C14 | N13 | sing | 1.35Å | 1.39Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N13 | sing | 1.39Å | 1.41Å | |
| N13 | C20 | sing | 1.47Å | 1.49Å | |
| C22 | C20 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C78 | C77 | doub | 1.38Å | 1.39Å | Aromatic |
| C78 | C79 | sing | 1.38Å | 1.39Å | Aromatic |
| C77 | C76 | sing | 1.38Å | 1.38Å | Aromatic |
| C79 | C80 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C26 | sing | 1.53Å | 1.53Å | |
| C23 | N24 | sing | 1.47Å | 1.46Å | |
| C76 | C74 | doub | 1.39Å | 1.39Å | Aromatic |
| C80 | C74 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C74 | C42 | sing | 1.48Å | 1.44Å | |
| N24 | C25 | sing | 1.47Å | 1.47Å | |
| N24 | C33 | sing | 1.47Å | 1.47Å | |
| C42 | N41 | doub | 1.32Å | 1.35Å | Aromatic |
| C42 | C43 | sing | 1.40Å | 1.42Å | Aromatic |
| C33 | C35 | sing | 1.53Å | 1.50Å | |
| N41 | N39 | sing | 1.40Å | 1.37Å | Aromatic |
| C35 | C37 | sing | 1.53Å | 1.51Å | |
| C43 | C53 | sing | 1.51Å | 1.48Å | |
| C43 | C44 | doub | 1.36Å | 1.35Å | Aromatic |
| C53 | N52 | sing | 1.47Å | 1.44Å | |
| N39 | C44 | sing | 1.35Å | 1.36Å | Aromatic |
| N39 | C37 | sing | 1.46Å | 1.45Å | |
| C44 | C50 | sing | 1.51Å | 1.51Å | |
| N52 | C51 | sing | 1.47Å | 1.48Å | |
| N52 | C59 | sing | 1.35Å | 1.35Å | |
| O61 | C59 | doub | 1.22Å | 1.23Å | |
| C50 | C51 | sing | 1.53Å | 1.56Å | |
| C59 | C63 | sing | 1.47Å | 1.51Å | |
| C63 | N65 | sing | 1.38Å | 1.38Å | Aromatic |
| C63 | C68 | doub | 1.37Å | 1.36Å | Aromatic |
| N65 | C66 | sing | 1.35Å | 1.32Å | Aromatic |
| C68 | N67 | sing | 1.33Å | 1.37Å | Aromatic |
| C66 | N67 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C23 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C33 | H12 | sing | 1.09Å | 1.10Å | |
| C33 | H13 | sing | 1.09Å | 1.10Å | |
| C35 | H14 | sing | 1.09Å | 1.10Å | |
| C35 | H15 | sing | 1.09Å | 1.10Å | |
| C37 | H16 | sing | 1.09Å | 1.10Å | |
| C37 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C50 | H20 | sing | 1.09Å | 1.10Å | |
| C50 | H21 | sing | 1.09Å | 1.10Å | |
| C51 | H22 | sing | 1.09Å | 1.10Å | |
| C51 | H23 | sing | 1.09Å | 1.10Å | |
| C53 | H24 | sing | 1.09Å | 1.10Å | |
| C53 | H25 | sing | 1.09Å | 1.10Å | |
| C66 | H26 | sing | 1.08Å | 1.08Å | |
| C68 | H27 | sing | 1.08Å | 1.08Å | |
| C76 | H28 | sing | 1.08Å | 1.08Å | |
| C77 | H29 | sing | 1.08Å | 1.08Å | |
| C79 | H30 | sing | 1.08Å | 1.08Å | |
| C80 | H31 | sing | 1.08Å | 1.08Å | |
| C95 | H32 | sing | 1.09Å | 1.10Å | |
| C95 | H33 | sing | 1.09Å | 1.10Å | |
| C95 | H34 | sing | 1.09Å | 1.10Å | |
| N65 | H36 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C95 | N15 | C6 | 125.3° | 125.8° |
| C95 | N15 | C14 | 124.4° | 125.9° |
| N15 | C95 | H32 | 109.5° | 109.5° |
| N15 | C95 | H33 | 109.4° | 109.5° |
| N15 | C95 | H34 | 109.5° | 109.5° |
| C4 | C5 | C6 | 118.1° | 119.8° |
| C5 | C4 | C3 | 120.9° | 120.3° |
| C5 | C4 | H18 | 119.6° | 119.9° |
| C4 | C5 | H19 | 121.0° | 120.1° |
| C5 | C6 | N15 | 131.3° | 133.3° |
| C5 | C6 | C1 | 121.2° | 119.9° |
| C6 | C5 | H19 | 121.0° | 120.1° |
| F97 | C87 | F93 | 107.0° | 109.5° |
| F97 | C87 | F91 | 104.4° | 109.5° |
| F97 | C87 | C78 | 113.6° | 109.5° |
| C4 | C3 | C2 | 120.9° | 120.2° |
| C4 | C3 | H11 | 119.6° | 119.9° |
| C3 | C4 | H18 | 119.6° | 119.8° |
| C6 | N15 | C14 | 110.2° | 108.3° |
| N15 | C6 | C1 | 107.5° | 106.8° |
| N15 | C14 | O95 | 127.1° | 125.2° |
| N15 | C14 | N13 | 105.8° | 109.7° |
| C6 | C1 | C2 | 120.8° | 119.9° |
| C6 | C1 | N13 | 107.0° | 106.8° |
| F93 | C87 | F91 | 105.9° | 109.5° |
| F93 | C87 | C78 | 113.3° | 109.4° |
| C3 | C2 | C1 | 118.2° | 119.9° |
| C3 | C2 | H1 | 120.9° | 120.1° |
| C2 | C3 | H11 | 119.6° | 119.9° |
| F91 | C87 | C78 | 111.9° | 109.5° |
| C87 | C78 | C77 | 121.0° | 119.9° |
| C87 | C78 | C79 | 120.5° | 119.9° |
| O95 | C14 | N13 | 127.1° | 125.1° |
| C14 | N13 | C1 | 109.5° | 108.4° |
| C14 | N13 | C20 | 120.8° | 125.8° |
| C2 | C1 | N13 | 132.2° | 133.4° |
| C1 | C2 | H1 | 120.9° | 120.0° |
| C1 | N13 | C20 | 129.6° | 125.8° |
| N13 | C20 | C22 | 110.4° | 109.6° |
| N13 | C20 | C26 | 115.3° | 109.5° |
| N13 | C20 | H2 | 107.4° | 109.5° |
| C20 | C22 | C23 | 110.3° | 109.3° |
| C22 | C20 | C26 | 109.5° | 109.2° |
| C22 | C20 | H2 | 107.0° | 109.5° |
| C20 | C22 | H3 | 109.3° | 109.5° |
| C20 | C22 | H4 | 109.3° | 109.5° |
| C22 | C23 | N24 | 110.6° | 109.5° |
| C23 | C22 | H3 | 109.3° | 109.5° |
| C23 | C22 | H4 | 109.3° | 109.5° |
| C22 | C23 | H5 | 109.2° | 109.4° |
| C22 | C23 | H6 | 109.2° | 109.5° |
| C77 | C78 | C79 | 118.5° | 120.2° |
| C78 | C77 | C76 | 120.9° | 120.1° |
| C78 | C77 | H29 | 119.5° | 119.9° |
| C78 | C79 | C80 | 120.8° | 120.1° |
| C78 | C79 | H30 | 119.6° | 119.9° |
| C77 | C76 | C74 | 120.5° | 119.9° |
| C77 | C76 | H28 | 119.7° | 120.0° |
| C76 | C77 | H29 | 119.5° | 120.0° |
| C79 | C80 | C74 | 120.6° | 119.9° |
| C80 | C79 | H30 | 119.6° | 119.9° |
| C79 | C80 | H31 | 119.7° | 120.1° |
| C20 | C26 | C25 | 109.8° | 109.3° |
| C26 | C20 | H2 | 106.9° | 109.5° |
| C20 | C26 | H9 | 109.4° | 109.5° |
| C20 | C26 | H10 | 109.4° | 109.5° |
| C23 | N24 | C25 | 109.5° | 111.2° |
| C23 | N24 | C33 | 112.3° | 110.9° |
| N24 | C23 | H5 | 109.2° | 109.5° |
| N24 | C23 | H6 | 109.2° | 109.4° |
| C76 | C74 | C80 | 118.7° | 119.8° |
| C76 | C74 | C42 | 121.1° | 120.1° |
| C74 | C76 | H28 | 119.8° | 120.1° |
| C80 | C74 | C42 | 120.2° | 120.1° |
| C74 | C80 | H31 | 119.7° | 120.0° |
| C26 | C25 | N24 | 110.4° | 109.5° |
| C26 | C25 | H7 | 109.2° | 109.5° |
| C26 | C25 | H8 | 109.3° | 109.4° |
| C25 | C26 | H9 | 109.4° | 109.6° |
| C25 | C26 | H10 | 109.4° | 109.5° |
| C74 | C42 | N41 | 119.0° | 126.2° |
| C74 | C42 | C43 | 130.0° | 126.1° |
| C25 | N24 | C33 | 114.8° | 111.0° |
| N24 | C25 | H7 | 109.2° | 109.4° |
| N24 | C25 | H8 | 109.2° | 109.5° |
| N24 | C33 | C35 | 115.5° | 109.4° |
| N24 | C33 | H12 | 107.9° | 109.5° |
| N24 | C33 | H13 | 107.9° | 109.5° |
| N41 | C42 | C43 | 111.0° | 107.8° |
| C42 | N41 | N39 | 103.9° | 108.2° |
| C42 | C43 | C53 | 133.7° | 128.0° |
| C42 | C43 | C44 | 105.5° | 108.1° |
| C33 | C35 | C37 | 111.1° | 109.5° |
| C35 | C33 | H12 | 107.9° | 109.5° |
| C35 | C33 | H13 | 108.0° | 109.5° |
| C33 | C35 | H14 | 109.1° | 109.5° |
| C33 | C35 | H15 | 109.1° | 109.5° |
| N41 | N39 | C44 | 111.7° | 108.1° |
| N41 | N39 | C37 | 119.2° | 126.0° |
| C35 | C37 | N39 | 112.7° | 109.5° |
| C37 | C35 | H14 | 109.1° | 109.4° |
| C37 | C35 | H15 | 109.1° | 109.5° |
| C35 | C37 | H16 | 108.7° | 109.5° |
| C35 | C37 | H17 | 108.7° | 109.5° |
| C53 | C43 | C44 | 120.8° | 123.9° |
| C43 | C53 | N52 | 105.2° | 107.2° |
| C43 | C53 | H24 | 110.5° | 109.8° |
| C43 | C53 | H25 | 110.5° | 109.9° |
| C43 | C44 | N39 | 107.8° | 107.9° |
| C43 | C44 | C50 | 124.1° | 124.5° |
| C53 | N52 | C51 | 110.3° | 118.4° |
| C53 | N52 | C59 | 118.4° | 120.8° |
| N52 | C53 | H24 | 110.5° | 109.9° |
| N52 | C53 | H25 | 110.5° | 110.0° |
| C44 | N39 | C37 | 129.0° | 126.0° |
| N39 | C44 | C50 | 128.1° | 127.7° |
| N39 | C37 | H16 | 108.7° | 109.5° |
| N39 | C37 | H17 | 108.7° | 109.5° |
| C44 | C50 | C51 | 110.0° | 108.8° |
| C44 | C50 | H20 | 109.4° | 109.7° |
| C44 | C50 | H21 | 109.3° | 109.6° |
| C51 | N52 | C59 | 131.2° | 120.8° |
| N52 | C51 | C50 | 111.8° | 109.1° |
| N52 | C51 | H22 | 108.9° | 109.5° |
| N52 | C51 | H23 | 108.9° | 109.6° |
| N52 | C59 | O61 | 121.6° | 120.0° |
| N52 | C59 | C63 | 121.8° | 120.0° |
| O61 | C59 | C63 | 116.6° | 120.0° |
| C51 | C50 | H20 | 109.3° | 109.6° |
| C51 | C50 | H21 | 109.3° | 109.5° |
| C50 | C51 | H22 | 108.9° | 109.5° |
| C50 | C51 | H23 | 108.9° | 109.5° |
| C59 | C63 | N65 | 122.2° | 126.8° |
| C59 | C63 | C68 | 128.5° | 126.8° |
| N65 | C63 | C68 | 109.2° | 106.4° |
| C63 | N65 | C66 | 105.1° | 107.0° |
| C63 | N65 | H36 | 127.4° | 126.5° |
| C63 | C68 | N67 | 106.4° | 107.8° |
| C63 | C68 | H27 | 126.8° | 126.2° |
| N65 | C66 | N67 | 111.9° | 109.1° |
| N65 | C66 | H26 | 124.1° | 125.4° |
| C66 | N65 | H36 | 127.4° | 126.5° |
| C68 | N67 | C66 | 107.3° | 109.7° |
| N67 | C68 | H27 | 126.8° | 126.1° |
| N67 | C66 | H26 | 124.1° | 125.5° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H5 | C23 | H6 | 109.5° | 109.5° |
| H7 | C25 | H8 | 109.5° | 109.5° |
| H9 | C26 | H10 | 109.5° | 109.5° |
| H12 | C33 | H13 | 109.5° | 109.5° |
| H14 | C35 | H15 | 109.5° | 109.5° |
| H16 | C37 | H17 | 109.5° | 109.4° |
| H20 | C50 | H21 | 109.5° | 109.6° |
| H22 | C51 | H23 | 109.4° | 109.5° |
| H24 | C53 | H25 | 109.5° | 110.0° |
| H32 | C95 | H33 | 109.5° | 109.4° |
| H32 | C95 | H34 | 109.5° | 109.4° |
| H33 | C95 | H34 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C95 | N15 | C6 | C5 | 0.1° | 0.1° |
| C95 | N15 | C6 | C14 | 180.0° | 179.3° |
| C95 | N15 | C6 | C1 | 180.0° | 179.5° |
| C95 | N15 | C14 | O95 | 0.0° | 0.8° |
| C95 | N15 | C14 | N13 | 179.8° | 179.6° |
| N15 | C95 | H32 | H33 | 120.0° | 120.0° |
| N15 | C95 | H32 | H34 | 120.0° | 120.1° |
| N15 | C95 | H33 | H34 | 120.0° | 120.1° |
| C4 | C5 | C6 | H19 | 180.0° | 179.7° |
| C5 | C4 | C3 | H18 | 180.0° | 180.0° |
| C4 | C5 | C6 | N15 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.6° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H11 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C5 | C6 | N15 | C1 | 179.9° | 179.5° |
| C5 | C6 | N15 | C14 | 179.9° | 179.3° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C5 | C6 | C1 | N13 | 179.7° | 179.6° |
| C6 | C5 | C4 | H18 | 179.8° | 179.7° |
| F97 | C87 | F93 | F91 | 111.0° | 120.0° |
| F97 | C87 | F93 | C78 | 126.0° | 119.9° |
| F97 | C87 | F91 | C78 | 123.3° | 120.0° |
| F97 | C87 | C78 | C77 | 121.0° | 30.1° |
| F97 | C87 | C78 | C79 | 59.8° | 150.0° |
| C4 | C3 | C2 | H11 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | H19 | 179.9° | 179.9° |
| C6 | N15 | C14 | O95 | 180.0° | 180.0° |
| C6 | N15 | C14 | N13 | 0.2° | 0.4° |
| N15 | C6 | C1 | C2 | 180.0° | 179.9° |
| N15 | C6 | C1 | N13 | 0.2° | 0.0° |
| N15 | C6 | C5 | H19 | 0.1° | 0.2° |
| C6 | N15 | C95 | H32 | 180.0° | 90.0° |
| C6 | N15 | C95 | H33 | 60.0° | 150.0° |
| C6 | N15 | C95 | H34 | 60.0° | 30.0° |
| C14 | N15 | C6 | C1 | 0.0° | 0.2° |
| N15 | C14 | O95 | N13 | 179.8° | 179.5° |
| N15 | C14 | N13 | C1 | 0.3° | 0.4° |
| N15 | C14 | N13 | C20 | 179.2° | 179.6° |
| C14 | N15 | C95 | H32 | 0.0° | 90.8° |
| C14 | N15 | C95 | H33 | 120.0° | 29.1° |
| C14 | N15 | C95 | H34 | 120.0° | 149.2° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | N13 | C14 | 0.3° | 0.3° |
| C6 | C1 | C2 | N13 | 179.8° | 179.8° |
| C6 | C1 | N13 | C20 | 179.1° | 179.7° |
| C6 | C1 | C2 | H1 | 179.9° | 179.7° |
| C1 | C6 | C5 | H19 | 180.0° | 179.7° |
| F93 | C87 | F91 | C78 | 123.9° | 120.0° |
| F93 | C87 | C78 | C77 | 1.4° | 150.0° |
| F93 | C87 | C78 | C79 | 177.8° | 30.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | N13 | 179.7° | 180.0° |
| C2 | C3 | C4 | H18 | 179.8° | 180.0° |
| F91 | C87 | C78 | C77 | 121.0° | 89.9° |
| F91 | C87 | C78 | C79 | 58.2° | 90.0° |
| C87 | C78 | C77 | C79 | 179.2° | 179.9° |
| C87 | C78 | C77 | C76 | 179.6° | 180.0° |
| C87 | C78 | C79 | C80 | 179.5° | 179.7° |
| C87 | C78 | C77 | H29 | 0.4° | 0.1° |
| C87 | C78 | C79 | H30 | 0.5° | 0.1° |
| O95 | C14 | N13 | C1 | 179.9° | 180.0° |
| O95 | C14 | N13 | C20 | 1.0° | 0.0° |
| C14 | N13 | C1 | C2 | 179.9° | 179.9° |
| C14 | N13 | C1 | C20 | 178.7° | 180.0° |
| C14 | N13 | C20 | C22 | 92.0° | 10.8° |
| C14 | N13 | C20 | C26 | 143.3° | 130.6° |
| C14 | N13 | C20 | H2 | 24.3° | 109.3° |
| C2 | C1 | N13 | C20 | 1.1° | 0.1° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C1 | N13 | C20 | C22 | 86.6° | 169.2° |
| C1 | N13 | C20 | C26 | 38.1° | 49.4° |
| N13 | C1 | C2 | H1 | 0.4° | 0.1° |
| C1 | N13 | C20 | H2 | 157.1° | 70.7° |
| N13 | C20 | C22 | C26 | 127.9° | 120.0° |
| N13 | C20 | C22 | H2 | 116.5° | 120.1° |
| N13 | C20 | C22 | C23 | 179.8° | 62.3° |
| N13 | C20 | C26 | H2 | 119.2° | 120.1° |
| N13 | C20 | C26 | C25 | 177.3° | 62.3° |
| N13 | C20 | C22 | H3 | 60.0° | 57.7° |
| N13 | C20 | C22 | H4 | 59.7° | 177.7° |
| N13 | C20 | C26 | H9 | 57.3° | 177.7° |
| N13 | C20 | C26 | H10 | 62.6° | 57.6° |
| C20 | C22 | C23 | H3 | 120.1° | 120.0° |
| C20 | C22 | C23 | H4 | 120.1° | 119.9° |
| C22 | C20 | C26 | H2 | 115.6° | 119.9° |
| C20 | C22 | C23 | N24 | 7.3° | 59.2° |
| C22 | C20 | C26 | C25 | 57.4° | 57.7° |
| C20 | C22 | H3 | H4 | 119.6° | 120.1° |
| C20 | C22 | C23 | H5 | 112.8° | 60.8° |
| C20 | C22 | C23 | H6 | 127.5° | 179.1° |
| C22 | C20 | C26 | H9 | 177.5° | 62.3° |
| C22 | C20 | C26 | H10 | 62.6° | 177.6° |
| C23 | C22 | C20 | C26 | 52.2° | 57.6° |
| C22 | C23 | N24 | H5 | 120.2° | 119.9° |
| C22 | C23 | N24 | H6 | 120.2° | 120.0° |
| C22 | C23 | N24 | C25 | 64.8° | 61.8° |
| C22 | C23 | N24 | C33 | 166.5° | 174.2° |
| C23 | C22 | C20 | H2 | 63.3° | 177.5° |
| C23 | C22 | H3 | H4 | 119.6° | 120.1° |
| C22 | C23 | H5 | H6 | 119.5° | 120.0° |
| C78 | C77 | C76 | H29 | 180.0° | 179.9° |
| C77 | C78 | C79 | C80 | 0.4° | 0.3° |
| C78 | C77 | C76 | C74 | 0.5° | 0.1° |
| C78 | C77 | C76 | H28 | 179.6° | 180.0° |
| C77 | C78 | C79 | H30 | 179.6° | 180.0° |
| C79 | C78 | C77 | C76 | 0.4° | 0.1° |
| C78 | C79 | C80 | H30 | 180.0° | 179.7° |
| C78 | C79 | C80 | C74 | 0.4° | 0.6° |
| C79 | C78 | C77 | H29 | 179.6° | 180.0° |
| C78 | C79 | C80 | H31 | 179.6° | 180.0° |
| C77 | C76 | C74 | H28 | 180.0° | 180.0° |
| C77 | C76 | C74 | C80 | 0.5° | 0.2° |
| C77 | C76 | C74 | C42 | 179.6° | 179.9° |
| C79 | C80 | C74 | C76 | 0.4° | 0.6° |
| C79 | C80 | C74 | H31 | 180.0° | 179.4° |
| C79 | C80 | C74 | C42 | 179.6° | 179.7° |
| C20 | C26 | C25 | H9 | 120.1° | 119.9° |
| C20 | C26 | C25 | H10 | 120.0° | 119.9° |
| C20 | C26 | C25 | N24 | 2.5° | 59.2° |
| C26 | C20 | C22 | H3 | 67.9° | 177.6° |
| C26 | C20 | C22 | H4 | 172.3° | 62.3° |
| C20 | C26 | C25 | H7 | 117.7° | 179.2° |
| C20 | C26 | C25 | H8 | 122.6° | 60.8° |
| C20 | C26 | H9 | H10 | 119.8° | 120.0° |
| C23 | N24 | C25 | C26 | 58.7° | 61.8° |
| C23 | N24 | C25 | C33 | 127.3° | 124.0° |
| C23 | N24 | C33 | C35 | 80.9° | 170.0° |
| N24 | C23 | C22 | H3 | 127.5° | 179.1° |
| N24 | C23 | C22 | H4 | 112.8° | 60.8° |
| N24 | C23 | H5 | H6 | 119.5° | 120.0° |
| C23 | N24 | C25 | H7 | 178.9° | 178.2° |
| C23 | N24 | C25 | H8 | 61.4° | 58.2° |
| C23 | N24 | C33 | H12 | 40.0° | 50.1° |
| C23 | N24 | C33 | H13 | 158.2° | 70.0° |
| C76 | C74 | C80 | C42 | 179.1° | 179.7° |
| C76 | C74 | C42 | N41 | 154.6° | 35.0° |
| C76 | C74 | C42 | C43 | 24.2° | 144.7° |
| C74 | C76 | C77 | H29 | 179.5° | 180.0° |
| C76 | C74 | C80 | H31 | 179.6° | 180.0° |
| C80 | C74 | C42 | N41 | 24.5° | 144.7° |
| C80 | C74 | C42 | C43 | 156.7° | 35.6° |
| C80 | C74 | C76 | H28 | 179.5° | 179.7° |
| C74 | C80 | C79 | H30 | 179.6° | 179.7° |
| C26 | C25 | N24 | H7 | 120.1° | 120.0° |
| C26 | C25 | N24 | H8 | 120.1° | 120.0° |
| C26 | C25 | N24 | C33 | 173.9° | 174.2° |
| C25 | C26 | C20 | H2 | 58.1° | 177.6° |
| C26 | C25 | H7 | H8 | 119.6° | 120.0° |
| C25 | C26 | H9 | H10 | 119.9° | 120.1° |
| C74 | C42 | N41 | C43 | 179.0° | 179.7° |
| C74 | C42 | N41 | N39 | 179.5° | 179.7° |
| C74 | C42 | C43 | C53 | 2.2° | 0.0° |
| C74 | C42 | C43 | C44 | 179.7° | 179.8° |
| C42 | C74 | C76 | H28 | 0.4° | 0.0° |
| C42 | C74 | C80 | H31 | 0.4° | 0.3° |
| C25 | N24 | C33 | C35 | 45.0° | 65.8° |
| C25 | N24 | C23 | H5 | 55.4° | 58.2° |
| C25 | N24 | C23 | H6 | 175.1° | 178.2° |
| N24 | C25 | H7 | H8 | 119.6° | 120.0° |
| N24 | C25 | C26 | H9 | 122.5° | 60.7° |
| N24 | C25 | C26 | H10 | 117.6° | 179.1° |
| C25 | N24 | C33 | H12 | 165.9° | 174.2° |
| C25 | N24 | C33 | H13 | 75.9° | 54.1° |
| N24 | C33 | C35 | H12 | 120.9° | 120.0° |
| N24 | C33 | C35 | H13 | 120.9° | 120.0° |
| N24 | C33 | C35 | C37 | 168.8° | 180.0° |
| C33 | N24 | C23 | H5 | 73.3° | 65.9° |
| C33 | N24 | C23 | H6 | 46.4° | 54.2° |
| C33 | N24 | C25 | H7 | 53.8° | 54.2° |
| C33 | N24 | C25 | H8 | 65.9° | 65.8° |
| N24 | C33 | H12 | H13 | 117.3° | 120.1° |
| N24 | C33 | C35 | H14 | 48.6° | 60.0° |
| N24 | C33 | C35 | H15 | 70.9° | 60.0° |
| N41 | C42 | C43 | C53 | 179.0° | 179.7° |
| N41 | C42 | C43 | C44 | 0.9° | 0.1° |
| C42 | N41 | N39 | C44 | 0.0° | 0.1° |
| C42 | N41 | N39 | C37 | 179.9° | 179.9° |
| C43 | C42 | N41 | N39 | 0.5° | 0.0° |
| C42 | C43 | C53 | C44 | 177.9° | 179.8° |
| C42 | C43 | C53 | N52 | 141.3° | 169.0° |
| C42 | C43 | C44 | N39 | 0.8° | 0.2° |
| C42 | C43 | C44 | C50 | 179.7° | 179.6° |
| C42 | C43 | C53 | H24 | 22.0° | 71.6° |
| C42 | C43 | C53 | H25 | 99.3° | 49.5° |
| C33 | C35 | C37 | H14 | 120.3° | 120.0° |
| C33 | C35 | C37 | H15 | 120.2° | 120.0° |
| C33 | C35 | C37 | N39 | 67.3° | 180.0° |
| C35 | C33 | H12 | H13 | 117.3° | 120.0° |
| C33 | C35 | H14 | H15 | 119.3° | 120.1° |
| C33 | C35 | C37 | H16 | 53.2° | 60.0° |
| C33 | C35 | C37 | H17 | 172.3° | 60.0° |
| N41 | N39 | C37 | C35 | 46.4° | 90.0° |
| N41 | N39 | C44 | C43 | 0.5° | 0.2° |
| N41 | N39 | C44 | C37 | 179.9° | 179.9° |
| N41 | N39 | C44 | C50 | 180.0° | 179.7° |
| N41 | N39 | C37 | H16 | 166.9° | 150.0° |
| N41 | N39 | C37 | H17 | 74.1° | 30.0° |
| C35 | C37 | N39 | C44 | 133.7° | 90.1° |
| C35 | C37 | N39 | H16 | 120.5° | 120.0° |
| C35 | C37 | N39 | H17 | 120.5° | 120.0° |
| C37 | C35 | C33 | H12 | 70.3° | 60.0° |
| C37 | C35 | C33 | H13 | 47.9° | 60.0° |
| C37 | C35 | H14 | H15 | 119.2° | 120.0° |
| C35 | C37 | H16 | H17 | 118.5° | 120.0° |
| C43 | C53 | N52 | H24 | 119.3° | 119.3° |
| C43 | C53 | N52 | H25 | 119.3° | 119.4° |
| C53 | C43 | C44 | N39 | 179.3° | 179.7° |
| C53 | C43 | C44 | C50 | 1.2° | 0.5° |
| C43 | C53 | N52 | C51 | 68.2° | 44.2° |
| C43 | C53 | N52 | C59 | 109.3° | 135.8° |
| C43 | C53 | H24 | H25 | 122.0° | 121.0° |
| C44 | C43 | C53 | N52 | 36.6° | 11.2° |
| C43 | C44 | N39 | C50 | 179.5° | 179.8° |
| C43 | C44 | N39 | C37 | 179.6° | 179.8° |
| C43 | C44 | C50 | C51 | 8.8° | 18.0° |
| C43 | C44 | C50 | H20 | 111.3° | 101.8° |
| C43 | C44 | C50 | H21 | 128.8° | 137.8° |
| C44 | C43 | C53 | H24 | 155.9° | 108.2° |
| C44 | C43 | C53 | H25 | 82.7° | 130.7° |
| C53 | N52 | C51 | C59 | 177.0° | 180.0° |
| C53 | N52 | C59 | O61 | 1.6° | 172.5° |
| C53 | N52 | C51 | C50 | 63.1° | 64.5° |
| C53 | N52 | C59 | C63 | 178.3° | 7.5° |
| C53 | N52 | C51 | H22 | 176.6° | 175.6° |
| C53 | N52 | C51 | H23 | 57.3° | 55.4° |
| N52 | C53 | H24 | H25 | 122.0° | 121.2° |
| N39 | C44 | C50 | C51 | 171.8° | 162.2° |
| C44 | N39 | C37 | H16 | 13.3° | 30.0° |
| C44 | N39 | C37 | H17 | 105.8° | 149.9° |
| N39 | C44 | C50 | H20 | 68.1° | 78.0° |
| N39 | C44 | C50 | H21 | 51.7° | 42.4° |
| C37 | N39 | C44 | C50 | 0.1° | 0.4° |
| N39 | C37 | C35 | H14 | 172.5° | 60.0° |
| N39 | C37 | C35 | H15 | 53.0° | 60.0° |
| N39 | C37 | H16 | H17 | 118.5° | 120.0° |
| C44 | C50 | C51 | N52 | 21.9° | 45.4° |
| C44 | C50 | C51 | H20 | 120.1° | 119.9° |
| C44 | C50 | C51 | H21 | 120.1° | 119.8° |
| C44 | C50 | H20 | H21 | 119.8° | 120.3° |
| C44 | C50 | C51 | H22 | 142.3° | 165.3° |
| C44 | C50 | C51 | H23 | 98.4° | 74.5° |
| C51 | N52 | C59 | O61 | 178.4° | 7.4° |
| N52 | C51 | C50 | H22 | 120.4° | 119.9° |
| N52 | C51 | C50 | H23 | 120.4° | 120.0° |
| C51 | N52 | C59 | C63 | 1.5° | 172.5° |
| N52 | C51 | C50 | H20 | 142.0° | 74.5° |
| N52 | C51 | C50 | H21 | 98.2° | 165.2° |
| N52 | C51 | H22 | H23 | 118.9° | 120.2° |
| C51 | N52 | C53 | H24 | 172.5° | 75.1° |
| C51 | N52 | C53 | H25 | 51.1° | 163.7° |
| N52 | C59 | O61 | C63 | 179.9° | 180.0° |
| C59 | N52 | C51 | C50 | 114.0° | 115.5° |
| N52 | C59 | C63 | N65 | 130.3° | 26.4° |
| N52 | C59 | C63 | C68 | 51.8° | 153.3° |
| C59 | N52 | C51 | H22 | 6.4° | 4.4° |
| C59 | N52 | C51 | H23 | 125.7° | 124.5° |
| C59 | N52 | C53 | H24 | 10.1° | 104.9° |
| C59 | N52 | C53 | H25 | 131.4° | 16.4° |
| O61 | C59 | C63 | N65 | 49.8° | 153.6° |
| O61 | C59 | C63 | C68 | 128.1° | 26.7° |
| C51 | C50 | H20 | H21 | 119.7° | 120.2° |
| C50 | C51 | H22 | H23 | 118.9° | 120.1° |
| C59 | C63 | N65 | C68 | 178.3° | 179.7° |
| C59 | C63 | N65 | C66 | 179.1° | 180.0° |
| C59 | C63 | C68 | N67 | 178.9° | 180.0° |
| C59 | C63 | C68 | H27 | 1.1° | 0.0° |
| C59 | C63 | N65 | H36 | 0.9° | 0.0° |
| C63 | N65 | C66 | H36 | 180.0° | 179.9° |
| N65 | C63 | C68 | N67 | 0.8° | 0.2° |
| C63 | N65 | C66 | N67 | 0.6° | 0.2° |
| C63 | N65 | C66 | H26 | 179.4° | 179.9° |
| N65 | C63 | C68 | H27 | 179.2° | 179.8° |
| C68 | C63 | N65 | C66 | 0.9° | 0.2° |
| C63 | C68 | N67 | H27 | 180.0° | 180.0° |
| C63 | C68 | N67 | C66 | 0.4° | 0.1° |
| C68 | C63 | N65 | H36 | 179.1° | 179.7° |
| N65 | C66 | N67 | C68 | 0.1° | 0.0° |
| N65 | C66 | N67 | H26 | 180.0° | 180.0° |
| C68 | N67 | C66 | H26 | 179.9° | 180.0° |
| C66 | N67 | C68 | H27 | 179.5° | 179.9° |
| N67 | C66 | N65 | H36 | 179.4° | 179.8° |
| H1 | C2 | C3 | H11 | 0.0° | 0.0° |
| H2 | C20 | C22 | H3 | 176.5° | 62.4° |
| H2 | C20 | C22 | H4 | 56.8° | 57.6° |
| H2 | C20 | C26 | H9 | 61.9° | 57.6° |
| H2 | C20 | C26 | H10 | 178.2° | 62.5° |
| H3 | C22 | C23 | H5 | 7.3° | 59.2° |
| H3 | C22 | C23 | H6 | 112.4° | 60.9° |
| H4 | C22 | C23 | H5 | 127.1° | 179.2° |
| H4 | C22 | C23 | H6 | 7.4° | 59.2° |
| H7 | C25 | C26 | H9 | 2.4° | 59.2° |
| H7 | C25 | C26 | H10 | 122.3° | 60.9° |
| H8 | C25 | C26 | H9 | 117.3° | 179.3° |
| H8 | C25 | C26 | H10 | 2.6° | 59.1° |
| H11 | C3 | C4 | H18 | 0.1° | 0.1° |
| H12 | C33 | C35 | H14 | 169.4° | 60.0° |
| H12 | C33 | C35 | H15 | 49.9° | 180.0° |
| H13 | C33 | C35 | H14 | 72.3° | 180.0° |
| H13 | C33 | C35 | H15 | 168.2° | 60.0° |
| H14 | C35 | C37 | H16 | 67.1° | 180.0° |
| H14 | C35 | C37 | H17 | 52.0° | 60.0° |
| H15 | C35 | C37 | H16 | 173.4° | 60.1° |
| H15 | C35 | C37 | H17 | 67.5° | 180.0° |
| H18 | C4 | C5 | H19 | 0.2° | 0.0° |
| H20 | C50 | C51 | H22 | 97.6° | 45.4° |
| H20 | C50 | C51 | H23 | 21.6° | 165.6° |
| H21 | C50 | C51 | H22 | 22.2° | 74.9° |
| H21 | C50 | C51 | H23 | 141.5° | 45.2° |
| H26 | C66 | N65 | H36 | 0.6° | 0.2° |
| H28 | C76 | C77 | H29 | 0.5° | 0.0° |
| H30 | C79 | C80 | H31 | 0.4° | 0.3° |
| H32 | C95 | H33 | H34 | 120.0° | 119.9° |
