3HH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| F1 | C56 | sing | 1.35Å | 1.34Å | |
| C11 | N1 | sing | 1.35Å | 1.35Å | |
| C2 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| F2 | C54 | sing | 1.35Å | 1.34Å | |
| C7 | N2 | trip | 1.14Å | 1.14Å | |
| C3 | C34 | sing | 1.47Å | 1.49Å | |
| C3 | C4 | sing | 1.48Å | 1.40Å | Aromatic |
| C6 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C9 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | C7 | sing | 1.43Å | 1.43Å | |
| C8 | C18 | sing | 1.53Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N12 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | O33 | doub | 1.21Å | 1.23Å | |
| C13 | N12 | sing | 1.47Å | 1.47Å | |
| C14 | N12 | sing | 1.46Å | 1.47Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | C18 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| O46 | C34 | doub | 1.22Å | 1.32Å | |
| C34 | N35 | sing | 1.35Å | 1.30Å | |
| C36 | N35 | sing | 1.47Å | 1.47Å | |
| N35 | HN35 | sing | 0.97Å | 1.00Å | |
| C48 | C36 | sing | 1.53Å | 1.54Å | |
| C36 | C37 | sing | 1.53Å | 1.54Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| O63 | C37 | sing | 1.43Å | 1.43Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | N39 | sing | 1.47Å | 1.49Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| N39 | C42 | sing | 1.47Å | 1.50Å | |
| N39 | HN39 | sing | 1.01Å | 1.00Å | |
| C43 | C42 | sing | 1.51Å | 1.52Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C67 | C43 | doub | 1.38Å | 1.39Å | Aromatic |
| C71 | C43 | sing | 1.38Å | 1.40Å | Aromatic |
| C50 | C48 | sing | 1.51Å | 1.52Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H48A | sing | 1.09Å | 1.10Å | |
| C57 | C50 | doub | 1.38Å | 1.40Å | Aromatic |
| C53 | C50 | sing | 1.38Å | 1.39Å | Aromatic |
| C54 | C53 | doub | 1.39Å | 1.40Å | Aromatic |
| C53 | H53 | sing | 1.08Å | 1.08Å | |
| C55 | C54 | sing | 1.38Å | 1.40Å | Aromatic |
| C55 | C56 | doub | 1.38Å | 1.39Å | Aromatic |
| C55 | H55 | sing | 1.08Å | 1.08Å | |
| C56 | C57 | sing | 1.38Å | 1.39Å | Aromatic |
| C57 | H57 | sing | 1.08Å | 1.08Å | |
| O63 | HO63 | sing | 0.97Å | 0.95Å | |
| C68 | C67 | sing | 1.39Å | 1.40Å | Aromatic |
| C67 | H67 | sing | 1.08Å | 1.08Å | |
| O76 | C68 | sing | 1.36Å | 1.33Å | |
| C69 | C68 | doub | 1.39Å | 1.40Å | Aromatic |
| C69 | C70 | sing | 1.38Å | 1.40Å | Aromatic |
| C69 | H69 | sing | 1.08Å | 1.08Å | |
| C70 | C71 | doub | 1.38Å | 1.40Å | Aromatic |
| C70 | H70 | sing | 1.08Å | 1.08Å | |
| C71 | H71 | sing | 1.08Å | 1.08Å | |
| C77 | O76 | sing | 1.43Å | 1.45Å | |
| C77 | H77 | sing | 1.09Å | 1.10Å | |
| C77 | H77A | sing | 1.09Å | 1.10Å | |
| C77 | H77B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C10 | 118.7° | 119.4° |
| C4 | C1 | H1 | 120.6° | 120.3° |
| C1 | C4 | C3 | 132.1° | 133.9° |
| C1 | C4 | C6 | 117.9° | 120.1° |
| C10 | C1 | H1 | 120.6° | 120.3° |
| C1 | C10 | C7 | 117.5° | 120.0° |
| C1 | C10 | C9 | 123.0° | 119.9° |
| F1 | C56 | C55 | 118.5° | 120.0° |
| F1 | C56 | C57 | 121.1° | 120.0° |
| C11 | N1 | C2 | 122.1° | 124.9° |
| C11 | N1 | C6 | 125.5° | 124.8° |
| N1 | C11 | N12 | 128.0° | 120.0° |
| N1 | C11 | O33 | 111.6° | 120.0° |
| C2 | N1 | C6 | 112.3° | 110.3° |
| N1 | C2 | C3 | 108.5° | 109.8° |
| N1 | C2 | H2 | 125.8° | 125.1° |
| N1 | C6 | C4 | 103.9° | 107.4° |
| N1 | C6 | C5 | 133.2° | 133.0° |
| C3 | C2 | H2 | 125.7° | 125.1° |
| C2 | C3 | C34 | 123.9° | 126.7° |
| C2 | C3 | C4 | 105.3° | 106.6° |
| F2 | C54 | C53 | 120.9° | 120.0° |
| F2 | C54 | C55 | 117.3° | 120.0° |
| N2 | C7 | C10 | 170.0° | 179.9° |
| C34 | C3 | C4 | 130.8° | 126.7° |
| C3 | C34 | O46 | 119.0° | 120.0° |
| C3 | C34 | N35 | 115.9° | 120.0° |
| C3 | C4 | C6 | 110.0° | 106.0° |
| C4 | C6 | C5 | 122.9° | 119.6° |
| C6 | C5 | C9 | 118.8° | 120.3° |
| C6 | C5 | H5 | 120.6° | 119.8° |
| C9 | C5 | H5 | 120.6° | 119.9° |
| C5 | C9 | C10 | 118.7° | 120.6° |
| C5 | C9 | H9 | 120.6° | 119.7° |
| C7 | C10 | C9 | 119.5° | 120.1° |
| C18 | C8 | H8 | 109.5° | 109.5° |
| C18 | C8 | H8A | 109.5° | 109.5° |
| C18 | C8 | H8B | 109.5° | 109.5° |
| C8 | C18 | C15 | 112.7° | 109.5° |
| C8 | C18 | H18 | 108.4° | 109.5° |
| C8 | C18 | H18A | 108.4° | 109.5° |
| H8 | C8 | H8A | 109.4° | 109.4° |
| H8 | C8 | H8B | 109.4° | 109.4° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| C10 | C9 | H9 | 120.6° | 119.7° |
| N12 | C11 | O33 | 120.2° | 120.0° |
| C11 | N12 | C13 | 121.4° | 120.0° |
| C11 | N12 | C14 | 123.8° | 120.0° |
| C13 | N12 | C14 | 114.8° | 120.0° |
| N12 | C13 | H13 | 109.5° | 109.5° |
| N12 | C13 | H13A | 109.5° | 109.5° |
| N12 | C13 | H13B | 109.5° | 109.5° |
| N12 | C14 | C15 | 113.9° | 109.5° |
| N12 | C14 | H14 | 108.0° | 109.5° |
| N12 | C14 | H14A | 108.0° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| C15 | C14 | H14 | 108.0° | 109.5° |
| C15 | C14 | H14A | 108.0° | 109.5° |
| C14 | C15 | C18 | 111.6° | 109.5° |
| C14 | C15 | H15 | 108.8° | 109.5° |
| C14 | C15 | H15A | 108.8° | 109.5° |
| H14 | C14 | H14A | 110.9° | 109.4° |
| C18 | C15 | H15 | 108.8° | 109.4° |
| C18 | C15 | H15A | 108.8° | 109.4° |
| C15 | C18 | H18 | 108.4° | 109.5° |
| C15 | C18 | H18A | 108.4° | 109.5° |
| H15 | C15 | H15A | 110.2° | 109.5° |
| H18 | C18 | H18A | 110.5° | 109.4° |
| O46 | C34 | N35 | 125.2° | 120.1° |
| C34 | N35 | C36 | 126.3° | 120.0° |
| C34 | N35 | HN35 | 116.8° | 120.0° |
| C36 | N35 | HN35 | 116.8° | 120.0° |
| N35 | C36 | C48 | 110.5° | 109.5° |
| N35 | C36 | C37 | 111.6° | 109.5° |
| N35 | C36 | H36 | 108.5° | 109.5° |
| C48 | C36 | C37 | 112.8° | 109.4° |
| C48 | C36 | H36 | 107.2° | 109.4° |
| C36 | C48 | C50 | 111.8° | 109.5° |
| C36 | C48 | H48 | 108.7° | 109.5° |
| C36 | C48 | H48A | 108.7° | 109.5° |
| C37 | C36 | H36 | 106.0° | 109.5° |
| C36 | C37 | O63 | 108.4° | 109.5° |
| C36 | C37 | C38 | 109.3° | 109.5° |
| C36 | C37 | H37 | 110.6° | 109.5° |
| O63 | C37 | C38 | 110.3° | 109.5° |
| O63 | C37 | H37 | 109.6° | 109.5° |
| C37 | O63 | HO63 | 109.5° | 114.0° |
| C38 | C37 | H37 | 108.7° | 109.4° |
| C37 | C38 | N39 | 113.0° | 109.5° |
| C37 | C38 | H38 | 108.3° | 109.5° |
| C37 | C38 | H38A | 108.3° | 109.5° |
| N39 | C38 | H38 | 108.3° | 109.4° |
| N39 | C38 | H38A | 108.3° | 109.5° |
| C38 | N39 | C42 | 115.6° | 111.0° |
| C38 | N39 | HN39 | 107.5° | 111.0° |
| H38 | C38 | H38A | 110.6° | 109.5° |
| C42 | N39 | HN39 | 107.5° | 111.0° |
| N39 | C42 | C43 | 114.6° | 109.5° |
| N39 | C42 | H42 | 107.8° | 109.4° |
| N39 | C42 | H42A | 107.8° | 109.5° |
| C43 | C42 | H42 | 107.8° | 109.5° |
| C43 | C42 | H42A | 107.8° | 109.5° |
| C42 | C43 | C67 | 118.9° | 119.9° |
| C42 | C43 | C71 | 120.6° | 120.0° |
| H42 | C42 | H42A | 111.0° | 109.5° |
| C67 | C43 | C71 | 120.5° | 120.1° |
| C43 | C67 | C68 | 118.6° | 119.9° |
| C43 | C67 | H67 | 120.7° | 120.0° |
| C43 | C71 | C70 | 121.9° | 120.1° |
| C43 | C71 | H71 | 119.1° | 119.9° |
| C50 | C48 | H48 | 108.7° | 109.4° |
| C50 | C48 | H48A | 108.7° | 109.5° |
| C48 | C50 | C57 | 123.7° | 119.9° |
| C48 | C50 | C53 | 117.5° | 120.0° |
| H48 | C48 | H48A | 110.2° | 109.5° |
| C57 | C50 | C53 | 118.7° | 120.0° |
| C50 | C57 | C56 | 121.3° | 120.0° |
| C50 | C57 | H57 | 119.4° | 120.0° |
| C50 | C53 | C54 | 119.4° | 120.0° |
| C50 | C53 | H53 | 120.3° | 120.0° |
| C54 | C53 | H53 | 120.3° | 120.0° |
| C53 | C54 | C55 | 121.8° | 120.0° |
| C54 | C55 | C56 | 118.4° | 119.9° |
| C54 | C55 | H55 | 120.8° | 120.0° |
| C56 | C55 | H55 | 120.8° | 120.1° |
| C55 | C56 | C57 | 120.3° | 120.0° |
| C56 | C57 | H57 | 119.3° | 120.0° |
| C68 | C67 | H67 | 120.7° | 120.0° |
| C67 | C68 | O76 | 110.5° | 120.0° |
| C67 | C68 | C69 | 120.2° | 119.9° |
| O76 | C68 | C69 | 129.2° | 120.1° |
| C68 | O76 | C77 | 120.0° | 116.9° |
| C68 | C69 | C70 | 122.3° | 119.9° |
| C68 | C69 | H69 | 118.8° | 120.0° |
| C70 | C69 | H69 | 118.9° | 120.1° |
| C69 | C70 | C71 | 116.4° | 120.1° |
| C69 | C70 | H70 | 121.8° | 119.9° |
| C71 | C70 | H70 | 121.8° | 119.9° |
| C70 | C71 | H71 | 119.0° | 120.0° |
| O76 | C77 | H77 | 109.5° | 109.4° |
| O76 | C77 | H77A | 109.5° | 109.4° |
| O76 | C77 | H77B | 109.5° | 109.5° |
| H77 | C77 | H77A | 109.5° | 109.4° |
| H77 | C77 | H77B | 109.4° | 109.5° |
| H77A | C77 | H77B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C10 | H1 | 180.0° | 179.7° |
| C1 | C4 | C6 | N1 | 179.6° | 180.0° |
| C1 | C4 | C3 | C2 | 179.9° | 180.0° |
| C1 | C4 | C3 | C34 | 0.3° | 0.1° |
| C1 | C4 | C3 | C6 | 179.8° | 180.0° |
| C1 | C4 | C6 | C5 | 0.6° | 0.0° |
| C4 | C1 | C10 | C7 | 180.0° | 179.7° |
| C4 | C1 | C10 | C9 | 0.4° | 0.3° |
| C1 | C10 | C7 | N2 | 113.3° | 99.3° |
| C10 | C1 | C4 | C3 | 180.0° | 179.9° |
| C10 | C1 | C4 | C6 | 0.1° | 0.0° |
| C1 | C10 | C9 | C5 | 0.4° | 0.5° |
| C1 | C10 | C7 | C9 | 179.6° | 180.0° |
| C1 | C10 | C9 | H9 | 179.6° | 179.4° |
| H1 | C1 | C4 | C3 | 0.1° | 0.3° |
| H1 | C1 | C4 | C6 | 179.9° | 179.7° |
| H1 | C1 | C10 | C7 | 0.0° | 0.1° |
| H1 | C1 | C10 | C9 | 179.6° | 179.9° |
| F1 | C56 | C57 | C50 | 179.9° | 179.7° |
| F1 | C56 | C55 | C54 | 179.8° | 180.0° |
| F1 | C56 | C55 | C57 | 179.7° | 179.8° |
| F1 | C56 | C55 | H55 | 0.2° | 0.0° |
| F1 | C56 | C57 | H57 | 0.1° | 0.1° |
| C11 | N1 | C2 | C6 | 176.6° | 180.0° |
| C11 | N1 | C2 | C3 | 177.5° | 180.0° |
| C11 | N1 | C2 | H2 | 2.5° | 0.1° |
| C11 | N1 | C6 | C4 | 177.2° | 180.0° |
| C11 | N1 | C6 | C5 | 2.6° | 0.0° |
| N1 | C11 | N12 | O33 | 175.3° | 179.9° |
| N1 | C11 | N12 | C13 | 20.6° | 4.8° |
| N1 | C11 | N12 | C14 | 159.0° | 175.2° |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| N1 | C2 | C3 | C34 | 179.2° | 179.9° |
| N1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | N1 | C6 | C4 | 0.7° | 0.0° |
| C2 | N1 | C6 | C5 | 179.1° | 180.0° |
| C2 | N1 | C11 | N12 | 51.2° | 63.8° |
| C2 | N1 | C11 | O33 | 124.4° | 116.2° |
| C6 | N1 | C2 | C3 | 0.8° | 0.0° |
| C6 | N1 | C2 | H2 | 179.1° | 179.9° |
| N1 | C6 | C4 | C3 | 0.2° | 0.0° |
| N1 | C6 | C4 | C5 | 179.8° | 180.0° |
| N1 | C6 | C5 | C9 | 179.7° | 179.8° |
| N1 | C6 | C5 | H5 | 0.3° | 0.3° |
| C6 | N1 | C11 | N12 | 132.6° | 116.2° |
| C6 | N1 | C11 | O33 | 51.7° | 63.8° |
| C2 | C3 | C34 | C4 | 179.7° | 179.9° |
| C2 | C3 | C4 | C6 | 0.2° | 0.0° |
| C2 | C3 | C34 | O46 | 150.9° | 180.0° |
| C2 | C3 | C34 | N35 | 28.8° | 0.1° |
| H2 | C2 | C3 | C34 | 0.8° | 0.2° |
| H2 | C2 | C3 | C4 | 179.4° | 179.9° |
| F2 | C54 | C53 | C50 | 179.9° | 180.0° |
| F2 | C54 | C53 | C55 | 179.9° | 179.9° |
| F2 | C54 | C53 | H53 | 0.1° | 0.1° |
| F2 | C54 | C55 | C56 | 180.0° | 180.0° |
| F2 | C54 | C55 | H55 | 0.0° | 0.0° |
| N2 | C7 | C10 | C9 | 66.3° | 80.7° |
| C34 | C3 | C4 | C6 | 179.6° | 179.9° |
| C3 | C34 | O46 | N35 | 179.7° | 179.9° |
| C3 | C34 | N35 | C36 | 165.6° | 180.0° |
| C3 | C34 | N35 | HN35 | 14.4° | 0.1° |
| C3 | C4 | C6 | C5 | 179.5° | 180.0° |
| C4 | C3 | C34 | O46 | 28.9° | 0.1° |
| C4 | C3 | C34 | N35 | 151.4° | 180.0° |
| C4 | C6 | C5 | C9 | 0.6° | 0.2° |
| C4 | C6 | C5 | H5 | 179.4° | 179.7° |
| C6 | C5 | C9 | H5 | 180.0° | 179.5° |
| C6 | C5 | C9 | C10 | 0.1° | 0.5° |
| C6 | C5 | C9 | H9 | 179.9° | 179.5° |
| C5 | C9 | C10 | C7 | 180.0° | 179.5° |
| C5 | C9 | C10 | H9 | 180.0° | 180.0° |
| H5 | C5 | C9 | C10 | 179.9° | 180.0° |
| H5 | C5 | C9 | H9 | 0.1° | 0.0° |
| C7 | C10 | C9 | H9 | 0.0° | 0.5° |
| C18 | C8 | H8 | H8A | 120.0° | 120.0° |
| C18 | C8 | H8 | H8B | 120.0° | 120.0° |
| C18 | C8 | H8A | H8B | 120.0° | 120.1° |
| C8 | C18 | C15 | C14 | 168.3° | 180.0° |
| C8 | C18 | C15 | H18 | 120.0° | 120.0° |
| C8 | C18 | C15 | H18A | 120.0° | 120.0° |
| C8 | C18 | C15 | H15 | 48.3° | 60.0° |
| C8 | C18 | C15 | H15A | 71.7° | 60.0° |
| C8 | C18 | H18 | H18A | 118.7° | 120.0° |
| H8 | C8 | H8A | H8B | 120.0° | 119.9° |
| H8 | C8 | C18 | C15 | 180.0° | 180.0° |
| H8 | C8 | C18 | H18 | 60.0° | 60.0° |
| H8 | C8 | C18 | H18A | 60.0° | 60.0° |
| H8A | C8 | C18 | C15 | 60.0° | 60.1° |
| H8A | C8 | C18 | H18 | 60.0° | 60.0° |
| H8A | C8 | C18 | H18A | 180.0° | 179.9° |
| H8B | C8 | C18 | C15 | 60.0° | 60.0° |
| H8B | C8 | C18 | H18 | 180.0° | 179.9° |
| H8B | C8 | C18 | H18A | 60.0° | 60.0° |
| C11 | N12 | C13 | C14 | 179.6° | 180.0° |
| C11 | N12 | C13 | H13 | 180.0° | 94.9° |
| C11 | N12 | C13 | H13A | 60.0° | 145.1° |
| C11 | N12 | C13 | H13B | 60.0° | 25.1° |
| C11 | N12 | C14 | C15 | 103.9° | 90.0° |
| C11 | N12 | C14 | H14 | 136.1° | 150.0° |
| C11 | N12 | C14 | H14A | 16.1° | 30.0° |
| O33 | C11 | N12 | C13 | 164.1° | 175.1° |
| O33 | C11 | N12 | C14 | 16.3° | 4.9° |
| N12 | C13 | H13 | H13A | 120.0° | 120.0° |
| N12 | C13 | H13 | H13B | 120.0° | 120.0° |
| N12 | C13 | H13A | H13B | 120.0° | 120.1° |
| C13 | N12 | C14 | C15 | 75.7° | 90.0° |
| C13 | N12 | C14 | H14 | 44.2° | 30.0° |
| C13 | N12 | C14 | H14A | 164.2° | 150.0° |
| C14 | N12 | C13 | H13 | 0.4° | 85.1° |
| C14 | N12 | C13 | H13A | 119.6° | 34.9° |
| C14 | N12 | C13 | H13B | 120.3° | 154.9° |
| N12 | C14 | C15 | H14 | 120.0° | 120.0° |
| N12 | C14 | C15 | H14A | 120.0° | 120.0° |
| N12 | C14 | H14 | H14A | 118.2° | 120.0° |
| N12 | C14 | C15 | C18 | 70.9° | 180.0° |
| N12 | C14 | C15 | H15 | 49.1° | 60.0° |
| N12 | C14 | C15 | H15A | 169.2° | 60.0° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
| C15 | C14 | H14 | H14A | 118.2° | 120.0° |
| C14 | C15 | C18 | H15 | 120.0° | 120.0° |
| C14 | C15 | C18 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15A | 119.2° | 120.1° |
| C14 | C15 | C18 | H18 | 48.3° | 60.0° |
| C14 | C15 | C18 | H18A | 71.8° | 60.0° |
| H14 | C14 | C15 | C18 | 169.2° | 60.0° |
| H14 | C14 | C15 | H15 | 70.9° | 180.0° |
| H14 | C14 | C15 | H15A | 49.2° | 60.0° |
| H14A | C14 | C15 | C18 | 49.1° | 60.0° |
| H14A | C14 | C15 | H15 | 169.1° | 60.0° |
| H14A | C14 | C15 | H15A | 70.8° | 179.9° |
| C18 | C15 | H15 | H15A | 119.1° | 119.9° |
| C15 | C18 | H18 | H18A | 118.7° | 120.0° |
| H15 | C15 | C18 | H18 | 71.7° | 60.1° |
| H15 | C15 | C18 | H18A | 168.3° | 180.0° |
| H15A | C15 | C18 | H18 | 168.2° | 180.0° |
| H15A | C15 | C18 | H18A | 48.2° | 60.0° |
| O46 | C34 | N35 | C36 | 14.1° | 0.0° |
| O46 | C34 | N35 | HN35 | 165.9° | 180.0° |
| C34 | N35 | C36 | HN35 | 180.0° | 179.9° |
| C34 | N35 | C36 | C48 | 126.2° | 85.0° |
| C34 | N35 | C36 | C37 | 107.6° | 155.0° |
| C34 | N35 | C36 | H36 | 8.9° | 34.9° |
| N35 | C36 | C48 | C37 | 125.6° | 120.0° |
| N35 | C36 | C48 | H36 | 118.1° | 120.0° |
| N35 | C36 | C37 | H36 | 118.0° | 120.1° |
| N35 | C36 | C37 | O63 | 178.8° | 65.0° |
| N35 | C36 | C37 | C38 | 61.0° | 175.0° |
| N35 | C36 | C37 | H37 | 58.6° | 55.1° |
| N35 | C36 | C48 | C50 | 48.8° | 65.0° |
| N35 | C36 | C48 | H48 | 71.2° | 55.0° |
| N35 | C36 | C48 | H48A | 168.8° | 175.0° |
| HN35 | N35 | C36 | C48 | 53.8° | 95.0° |
| HN35 | N35 | C36 | C37 | 72.4° | 24.9° |
| HN35 | N35 | C36 | H36 | 171.1° | 145.0° |
| C48 | C36 | C37 | H36 | 117.1° | 119.9° |
| C48 | C36 | C37 | O63 | 53.8° | 55.0° |
| C48 | C36 | C37 | C38 | 174.0° | 65.0° |
| C48 | C36 | C37 | H37 | 66.3° | 175.1° |
| C36 | C48 | C50 | H48 | 120.0° | 120.0° |
| C36 | C48 | C50 | H48A | 120.0° | 120.1° |
| C36 | C48 | H48 | H48A | 119.0° | 120.1° |
| C36 | C48 | C50 | C57 | 54.9° | 90.3° |
| C36 | C48 | C50 | C53 | 124.4° | 89.9° |
| C36 | C37 | O63 | C38 | 119.6° | 120.1° |
| C36 | C37 | O63 | H37 | 120.8° | 120.0° |
| C36 | C37 | C38 | H37 | 120.8° | 120.0° |
| C36 | C37 | C38 | N39 | 172.9° | 175.0° |
| C36 | C37 | C38 | H38 | 67.1° | 55.0° |
| C36 | C37 | C38 | H38A | 52.9° | 65.0° |
| C37 | C36 | C48 | C50 | 174.4° | 175.0° |
| C37 | C36 | C48 | H48 | 54.4° | 65.0° |
| C37 | C36 | C48 | H48A | 65.6° | 55.0° |
| C36 | C37 | O63 | HO63 | 180.0° | 60.0° |
| H36 | C36 | C37 | O63 | 63.2° | 175.0° |
| H36 | C36 | C37 | C38 | 57.0° | 54.9° |
| H36 | C36 | C37 | H37 | 176.6° | 65.0° |
| H36 | C36 | C48 | C50 | 69.3° | 55.1° |
| H36 | C36 | C48 | H48 | 170.7° | 175.0° |
| H36 | C36 | C48 | H48A | 50.7° | 65.0° |
| O63 | C37 | C38 | H37 | 120.2° | 120.0° |
| O63 | C37 | C38 | N39 | 53.9° | 65.0° |
| O63 | C37 | C38 | H38 | 173.9° | 175.0° |
| O63 | C37 | C38 | H38A | 66.1° | 55.0° |
| C37 | C38 | N39 | H38 | 120.0° | 120.0° |
| C37 | C38 | N39 | H38A | 120.0° | 120.0° |
| C37 | C38 | H38 | H38A | 118.5° | 120.0° |
| C37 | C38 | N39 | C42 | 151.4° | 180.0° |
| C37 | C38 | N39 | HN39 | 31.4° | 56.0° |
| C38 | C37 | O63 | HO63 | 60.4° | 60.0° |
| H37 | C37 | C38 | N39 | 66.3° | 55.0° |
| H37 | C37 | C38 | H38 | 53.7° | 65.0° |
| H37 | C37 | C38 | H38A | 173.7° | 175.0° |
| H37 | C37 | O63 | HO63 | 59.2° | 180.0° |
| N39 | C38 | H38 | H38A | 118.6° | 120.0° |
| C38 | N39 | C42 | HN39 | 120.0° | 123.9° |
| C38 | N39 | C42 | C43 | 56.1° | 180.0° |
| C38 | N39 | C42 | H42 | 176.1° | 60.0° |
| C38 | N39 | C42 | H42A | 63.9° | 60.0° |
| H38 | C38 | N39 | C42 | 88.6° | 60.0° |
| H38 | C38 | N39 | HN39 | 151.4° | 176.0° |
| H38A | C38 | N39 | C42 | 31.4° | 60.0° |
| H38A | C38 | N39 | HN39 | 88.6° | 64.0° |
| N39 | C42 | C43 | H42 | 120.0° | 120.0° |
| N39 | C42 | C43 | H42A | 120.0° | 120.0° |
| N39 | C42 | H42 | H42A | 117.9° | 120.0° |
| N39 | C42 | C43 | C67 | 57.9° | 90.0° |
| N39 | C42 | C43 | C71 | 121.6° | 90.3° |
| HN39 | N39 | C42 | C43 | 63.9° | 56.0° |
| HN39 | N39 | C42 | H42 | 56.1° | 176.0° |
| HN39 | N39 | C42 | H42A | 176.1° | 64.0° |
| C43 | C42 | H42 | H42A | 117.9° | 120.0° |
| C42 | C43 | C67 | C71 | 179.4° | 179.7° |
| C42 | C43 | C67 | C68 | 179.4° | 180.0° |
| C42 | C43 | C67 | H67 | 0.6° | 0.1° |
| C42 | C43 | C71 | C70 | 179.5° | 179.7° |
| C42 | C43 | C71 | H71 | 0.5° | 0.3° |
| H42 | C42 | C43 | C67 | 62.2° | 30.0° |
| H42 | C42 | C43 | C71 | 118.4° | 149.7° |
| H42A | C42 | C43 | C67 | 177.9° | 150.0° |
| H42A | C42 | C43 | C71 | 1.5° | 29.7° |
| C43 | C67 | C68 | H67 | 180.0° | 179.9° |
| C43 | C67 | C68 | O76 | 179.9° | 180.0° |
| C43 | C67 | C68 | C69 | 0.3° | 0.0° |
| C67 | C43 | C71 | C70 | 0.1° | 0.5° |
| C67 | C43 | C71 | H71 | 180.0° | 180.0° |
| C71 | C43 | C67 | C68 | 0.1° | 0.3° |
| C71 | C43 | C67 | H67 | 179.9° | 179.8° |
| C43 | C71 | C70 | C69 | 0.1° | 0.6° |
| C43 | C71 | C70 | H71 | 180.0° | 179.5° |
| C43 | C71 | C70 | H70 | 179.9° | 179.8° |
| C50 | C48 | H48 | H48A | 119.1° | 120.0° |
| C48 | C50 | C57 | C53 | 179.3° | 179.8° |
| C48 | C50 | C53 | C54 | 179.7° | 180.0° |
| C48 | C50 | C53 | H53 | 0.2° | 0.1° |
| C48 | C50 | C57 | C56 | 179.8° | 179.7° |
| C48 | C50 | C57 | H57 | 0.2° | 0.0° |
| H48 | C48 | C50 | C57 | 174.9° | 149.7° |
| H48 | C48 | C50 | C53 | 4.4° | 30.0° |
| H48A | C48 | C50 | C57 | 65.1° | 29.8° |
| H48A | C48 | C50 | C53 | 115.6° | 150.0° |
| C57 | C50 | C53 | C54 | 0.4° | 0.2° |
| C57 | C50 | C53 | H53 | 179.6° | 179.7° |
| C50 | C57 | C56 | C55 | 0.4° | 0.6° |
| C50 | C57 | C56 | H57 | 180.0° | 179.7° |
| C50 | C53 | C54 | H53 | 180.0° | 179.9° |
| C50 | C53 | C54 | C55 | 0.2° | 0.1° |
| C53 | C50 | C57 | C56 | 0.5° | 0.5° |
| C53 | C50 | C57 | H57 | 179.5° | 179.7° |
| C53 | C54 | C55 | C56 | 0.0° | 0.1° |
| C53 | C54 | C55 | H55 | 180.0° | 179.9° |
| H53 | C53 | C54 | C55 | 179.8° | 180.0° |
| C54 | C55 | C56 | H55 | 180.0° | 180.0° |
| C54 | C55 | C56 | C57 | 0.1° | 0.3° |
| C55 | C56 | C57 | H57 | 179.6° | 179.7° |
| H55 | C55 | C56 | C57 | 179.9° | 179.7° |
| C67 | C68 | O76 | C69 | 179.7° | 180.0° |
| C67 | C68 | C69 | C70 | 0.4° | 0.0° |
| C67 | C68 | C69 | H69 | 179.6° | 180.0° |
| C67 | C68 | O76 | C77 | 142.5° | 180.0° |
| H67 | C67 | C68 | O76 | 0.1° | 0.0° |
| H67 | C67 | C68 | C69 | 179.7° | 180.0° |
| O76 | C68 | C69 | C70 | 179.8° | 180.0° |
| O76 | C68 | C69 | H69 | 0.2° | 0.0° |
| C68 | O76 | C77 | H77 | 180.0° | 180.0° |
| C68 | O76 | C77 | H77A | 60.0° | 60.1° |
| C68 | O76 | C77 | H77B | 60.0° | 60.0° |
| C68 | C69 | C70 | H69 | 180.0° | 179.9° |
| C68 | C69 | C70 | C71 | 0.3° | 0.3° |
| C68 | C69 | C70 | H70 | 179.7° | 180.0° |
| C69 | C68 | O76 | C77 | 37.8° | 0.0° |
| C69 | C70 | C71 | H70 | 180.0° | 179.6° |
| C69 | C70 | C71 | H71 | 179.9° | 180.0° |
| H69 | C69 | C70 | C71 | 179.7° | 179.8° |
| H69 | C69 | C70 | H70 | 0.3° | 0.1° |
| H70 | C70 | C71 | H71 | 0.1° | 0.3° |
| O76 | C77 | H77 | H77A | 120.0° | 119.9° |
| O76 | C77 | H77 | H77B | 120.0° | 120.0° |
| O76 | C77 | H77A | H77B | 120.0° | 120.0° |
| H77 | C77 | H77A | H77B | 119.9° | 120.0° |
