BRA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C40 | N39 | sing | 1.49Å | 1.45Å | |
| C40 | C41 | sing | 1.55Å | 1.51Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C42 | C41 | sing | 1.55Å | 1.50Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C43 | C42 | sing | 1.54Å | 1.52Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C43 | N39 | sing | 1.48Å | 1.49Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C38 | N39 | sing | 1.47Å | 1.47Å | |
| C38 | C37 | sing | 1.53Å | 1.52Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.51Å | 1.47Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| N17 | C36 | sing | 1.35Å | 1.35Å | |
| C36 | O52 | doub | 1.21Å | 1.22Å | |
| C3 | N17 | sing | 1.40Å | 1.35Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.46Å | 1.39Å | Aromatic |
| C10 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | N19 | sing | 1.38Å | 1.38Å | |
| C28 | N19 | sing | 1.40Å | 1.35Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C29 | C28 | doub | 1.39Å | 1.37Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N15 | C25 | sing | 1.40Å | 1.38Å | |
| C25 | C26 | sing | 1.39Å | 1.45Å | Aromatic |
| C18 | N15 | sing | 1.47Å | 1.48Å | |
| N15 | C16 | sing | 1.46Å | 1.46Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C26 | C27 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| N7 | C8 | sing | 1.33Å | 1.36Å | Aromatic |
| C11 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | C9 | doub | 1.41Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N21 | C12 | sing | 1.40Å | 1.35Å | |
| C44 | N21 | sing | 1.35Å | 1.38Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| O53 | C44 | doub | 1.21Å | 1.23Å | |
| C45 | C44 | sing | 1.51Å | 1.48Å | |
| C46 | C45 | sing | 1.53Å | 1.55Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å | |
| N47 | C46 | sing | 1.47Å | 1.49Å | |
| C46 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H46A | sing | 1.09Å | 1.10Å | |
| C48 | N47 | sing | 1.48Å | 1.48Å | |
| N47 | C51 | sing | 1.48Å | 1.48Å | |
| C48 | C49 | sing | 1.55Å | 1.50Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H48A | sing | 1.09Å | 1.10Å | |
| C49 | C50 | sing | 1.55Å | 1.51Å | |
| C49 | H49 | sing | 1.09Å | 1.10Å | |
| C49 | H49A | sing | 1.09Å | 1.10Å | |
| C50 | C51 | sing | 1.54Å | 1.48Å | |
| C50 | H50 | sing | 1.09Å | 1.10Å | |
| C50 | H50A | sing | 1.09Å | 1.10Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C51 | H51A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N39 | C40 | C41 | 101.7° | 103.2° |
| N39 | C40 | H40 | 112.2° | 110.6° |
| N39 | C40 | H40A | 113.8° | 110.7° |
| C40 | N39 | C43 | 102.3° | 105.8° |
| C40 | N39 | C38 | 108.6° | 111.0° |
| C41 | C40 | H40 | 112.1° | 110.7° |
| C41 | C40 | H40A | 113.8° | 110.7° |
| C40 | C41 | C42 | 102.1° | 102.9° |
| C40 | C41 | H41 | 112.0° | 110.7° |
| C40 | C41 | H41A | 113.6° | 110.7° |
| H40 | C40 | H40A | 103.6° | 110.7° |
| C42 | C41 | H41 | 112.0° | 110.7° |
| C42 | C41 | H41A | 113.6° | 110.9° |
| C41 | C42 | C43 | 103.7° | 105.1° |
| C41 | C42 | H42 | 111.5° | 110.3° |
| C41 | C42 | H42A | 112.7° | 110.3° |
| H41 | C41 | H41A | 103.9° | 110.6° |
| C43 | C42 | H42 | 111.4° | 110.3° |
| C43 | C42 | H42A | 112.7° | 110.4° |
| C42 | C43 | N39 | 106.3° | 107.1° |
| C42 | C43 | H43 | 110.5° | 109.9° |
| C42 | C43 | H43A | 111.2° | 109.9° |
| H42 | C42 | H42A | 105.1° | 110.3° |
| N39 | C43 | H43 | 110.5° | 109.9° |
| N39 | C43 | H43A | 111.2° | 109.9° |
| C43 | N39 | C38 | 111.2° | 111.0° |
| H43 | C43 | H43A | 107.1° | 110.0° |
| N39 | C38 | C37 | 107.5° | 109.5° |
| N39 | C38 | H38 | 110.1° | 109.5° |
| N39 | C38 | H38A | 110.6° | 109.5° |
| C37 | C38 | H38 | 110.2° | 109.5° |
| C37 | C38 | H38A | 110.6° | 109.4° |
| C38 | C37 | C36 | 105.8° | 109.5° |
| C38 | C37 | H37 | 110.7° | 109.5° |
| C38 | C37 | H37A | 111.5° | 109.4° |
| H38 | C38 | H38A | 107.9° | 109.4° |
| C36 | C37 | H37 | 110.7° | 109.5° |
| C36 | C37 | H37A | 111.5° | 109.4° |
| C37 | C36 | N17 | 115.5° | 120.0° |
| C37 | C36 | O52 | 117.4° | 120.1° |
| H37 | C37 | H37A | 106.7° | 109.5° |
| N17 | C36 | O52 | 127.1° | 119.9° |
| C36 | N17 | C3 | 130.5° | 120.0° |
| C36 | N17 | HN17 | 114.7° | 119.9° |
| C3 | N17 | HN17 | 114.7° | 120.0° |
| N17 | C3 | C4 | 123.1° | 119.3° |
| N17 | C3 | C2 | 117.5° | 119.3° |
| C4 | C3 | C2 | 119.4° | 121.4° |
| C3 | C4 | C5 | 119.7° | 119.5° |
| C3 | C4 | H4 | 120.1° | 120.2° |
| C3 | C2 | C1 | 120.2° | 121.4° |
| C3 | C2 | H2 | 119.9° | 119.3° |
| C5 | C4 | H4 | 120.1° | 120.3° |
| C4 | C5 | C6 | 120.8° | 118.6° |
| C4 | C5 | N7 | 118.8° | 120.6° |
| C1 | C2 | H2 | 119.9° | 119.3° |
| C2 | C1 | C6 | 121.2° | 119.8° |
| C2 | C1 | H1 | 119.4° | 120.2° |
| C6 | C1 | H1 | 119.4° | 120.1° |
| C1 | C6 | C5 | 118.5° | 119.3° |
| C1 | C6 | C10 | 120.5° | 121.2° |
| C5 | C6 | C10 | 121.0° | 119.5° |
| C6 | C5 | N7 | 120.3° | 120.8° |
| C6 | C10 | C9 | 116.5° | 117.7° |
| C6 | C10 | N19 | 122.4° | 121.1° |
| C9 | C10 | N19 | 121.0° | 121.1° |
| C10 | C9 | C8 | 121.2° | 119.5° |
| C10 | C9 | C14 | 120.9° | 121.2° |
| C10 | N19 | C28 | 138.4° | 120.0° |
| C10 | N19 | HN19 | 110.8° | 120.0° |
| C28 | N19 | HN19 | 110.8° | 120.0° |
| N19 | C28 | C29 | 115.6° | 120.0° |
| N19 | C28 | C27 | 123.6° | 120.0° |
| C29 | C28 | C27 | 120.6° | 120.0° |
| C28 | C29 | C24 | 121.5° | 120.1° |
| C28 | C29 | H29 | 119.2° | 120.0° |
| C28 | C27 | C26 | 120.1° | 120.0° |
| C28 | C27 | H27 | 120.0° | 119.9° |
| C24 | C29 | H29 | 119.2° | 119.9° |
| C29 | C24 | C25 | 120.2° | 120.0° |
| C29 | C24 | H24 | 119.9° | 120.0° |
| C25 | C24 | H24 | 119.9° | 120.0° |
| C24 | C25 | N15 | 115.8° | 120.0° |
| C24 | C25 | C26 | 120.1° | 120.0° |
| N15 | C25 | C26 | 124.1° | 120.0° |
| C25 | N15 | C18 | 122.4° | 120.0° |
| C25 | N15 | C16 | 117.9° | 120.0° |
| C25 | C26 | C27 | 117.4° | 120.0° |
| C25 | C26 | H26 | 121.3° | 120.0° |
| C18 | N15 | C16 | 119.6° | 120.0° |
| N15 | C18 | H18 | 109.5° | 109.4° |
| N15 | C18 | H18A | 109.5° | 109.5° |
| N15 | C18 | H18B | 109.5° | 109.4° |
| N15 | C16 | H16 | 109.5° | 109.5° |
| N15 | C16 | H16A | 109.5° | 109.5° |
| N15 | C16 | H16B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H16 | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| C27 | C26 | H26 | 121.3° | 120.0° |
| C26 | C27 | H27 | 120.0° | 120.0° |
| C5 | N7 | C8 | 121.7° | 121.7° |
| N7 | C8 | C11 | 118.3° | 120.7° |
| N7 | C8 | C9 | 119.4° | 120.8° |
| C11 | C8 | C9 | 122.3° | 118.5° |
| C8 | C11 | C12 | 119.7° | 119.5° |
| C8 | C11 | H11 | 120.2° | 120.3° |
| C8 | C9 | C14 | 117.9° | 119.3° |
| C12 | C11 | H11 | 120.1° | 120.2° |
| C11 | C12 | C13 | 117.2° | 121.4° |
| C11 | C12 | N21 | 120.3° | 119.3° |
| C9 | C14 | C13 | 120.4° | 119.8° |
| C9 | C14 | H14 | 119.8° | 120.1° |
| C13 | C14 | H14 | 119.8° | 120.1° |
| C14 | C13 | C12 | 122.4° | 121.4° |
| C14 | C13 | H13 | 118.8° | 119.3° |
| C12 | C13 | H13 | 118.8° | 119.3° |
| C13 | C12 | N21 | 122.5° | 119.3° |
| C12 | N21 | C44 | 133.8° | 120.0° |
| C12 | N21 | HN21 | 113.1° | 120.0° |
| C44 | N21 | HN21 | 113.1° | 120.0° |
| N21 | C44 | O53 | 128.0° | 120.0° |
| N21 | C44 | C45 | 116.4° | 120.0° |
| O53 | C44 | C45 | 115.5° | 120.0° |
| C44 | C45 | C46 | 108.1° | 109.5° |
| C44 | C45 | H45 | 109.9° | 109.5° |
| C44 | C45 | H45A | 110.2° | 109.5° |
| C46 | C45 | H45 | 109.9° | 109.5° |
| C46 | C45 | H45A | 110.2° | 109.4° |
| C45 | C46 | N47 | 110.4° | 109.5° |
| C45 | C46 | H46 | 109.1° | 109.5° |
| C45 | C46 | H46A | 108.9° | 109.5° |
| H45 | C45 | H45A | 108.5° | 109.5° |
| N47 | C46 | H46 | 109.2° | 109.5° |
| N47 | C46 | H46A | 108.9° | 109.4° |
| C46 | N47 | C48 | 112.7° | 111.0° |
| C46 | N47 | C51 | 113.5° | 111.0° |
| H46 | C46 | H46A | 110.2° | 109.5° |
| C48 | N47 | C51 | 110.0° | 108.5° |
| N47 | C48 | C49 | 101.3° | 104.8° |
| N47 | C48 | H48 | 112.3° | 110.4° |
| N47 | C48 | H48A | 114.0° | 110.4° |
| N47 | C51 | C50 | 100.2° | 107.2° |
| N47 | C51 | H51 | 112.7° | 109.9° |
| N47 | C51 | H51A | 114.6° | 109.8° |
| C49 | C48 | H48 | 112.3° | 110.3° |
| C49 | C48 | H48A | 114.0° | 110.3° |
| C48 | C49 | C50 | 104.5° | 101.6° |
| C48 | C49 | H49 | 111.2° | 111.0° |
| C48 | C49 | H49A | 112.2° | 110.9° |
| H48 | C48 | H48A | 103.3° | 110.4° |
| C50 | C49 | H49 | 111.2° | 111.0° |
| C50 | C49 | H49A | 112.2° | 111.0° |
| C49 | C50 | C51 | 99.1° | 103.1° |
| C49 | C50 | H50 | 113.1° | 110.7° |
| C49 | C50 | H50A | 115.2° | 110.7° |
| H49 | C49 | H49A | 105.7° | 110.9° |
| C51 | C50 | H50 | 113.1° | 110.7° |
| C51 | C50 | H50A | 115.2° | 110.7° |
| C50 | C51 | H51 | 112.7° | 109.9° |
| C50 | C51 | H51A | 114.6° | 109.9° |
| H50 | C50 | H50A | 101.8° | 110.7° |
| H51 | C51 | H51A | 102.6° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N39 | C40 | C41 | H40 | 120.0° | 118.4° |
| N39 | C40 | C41 | H40A | 122.8° | 118.5° |
| N39 | C40 | H40 | H40A | 123.1° | 123.1° |
| N39 | C40 | C41 | C42 | 46.8° | 37.4° |
| N39 | C40 | C41 | H41 | 73.2° | 81.0° |
| N39 | C40 | C41 | H41A | 169.5° | 155.9° |
| C40 | N39 | C43 | C42 | 29.4° | 25.3° |
| C40 | N39 | C43 | C38 | 115.8° | 120.6° |
| C40 | N39 | C43 | H43 | 149.4° | 144.7° |
| C40 | N39 | C43 | H43A | 91.8° | 94.1° |
| C40 | N39 | C38 | C37 | 165.5° | 169.9° |
| C40 | N39 | C38 | H38 | 45.4° | 70.1° |
| C40 | N39 | C38 | H38A | 73.8° | 49.9° |
| C41 | C40 | H40 | H40A | 123.2° | 123.1° |
| C40 | C41 | C42 | H41 | 120.0° | 118.3° |
| C40 | C41 | C42 | H41A | 122.7° | 118.4° |
| C40 | C41 | H41 | H41A | 123.0° | 123.1° |
| C40 | C41 | C42 | C43 | 27.5° | 21.9° |
| C40 | C41 | C42 | H42 | 147.5° | 140.9° |
| C40 | C41 | C42 | H42A | 94.6° | 97.1° |
| C41 | C40 | N39 | C43 | 46.8° | 39.2° |
| C41 | C40 | N39 | C38 | 164.4° | 159.7° |
| H40 | C40 | C41 | C42 | 166.8° | 81.0° |
| H40 | C40 | C41 | H41 | 46.8° | 160.6° |
| H40 | C40 | C41 | H41A | 70.5° | 37.6° |
| H40 | C40 | N39 | C43 | 166.8° | 79.2° |
| H40 | C40 | N39 | C38 | 75.6° | 41.3° |
| H40A | C40 | C41 | C42 | 76.0° | 155.9° |
| H40A | C40 | C41 | H41 | 164.1° | 37.5° |
| H40A | C40 | C41 | H41A | 46.7° | 85.6° |
| H40A | C40 | N39 | C43 | 76.0° | 157.7° |
| H40A | C40 | N39 | C38 | 41.6° | 81.8° |
| C42 | C41 | H41 | H41A | 123.0° | 123.4° |
| C41 | C42 | C43 | H42 | 120.0° | 118.9° |
| C41 | C42 | C43 | H42A | 122.2° | 118.9° |
| C41 | C42 | H42 | H42A | 122.4° | 122.1° |
| C41 | C42 | C43 | N39 | 0.4° | 1.2° |
| C41 | C42 | C43 | H43 | 120.4° | 120.6° |
| C41 | C42 | C43 | H43A | 120.8° | 118.1° |
| H41 | C41 | C42 | C43 | 92.5° | 96.4° |
| H41 | C41 | C42 | H42 | 27.5° | 22.5° |
| H41 | C41 | C42 | H42A | 145.4° | 144.6° |
| H41A | C41 | C42 | C43 | 150.2° | 140.4° |
| H41A | C41 | C42 | H42 | 89.8° | 100.7° |
| H41A | C41 | C42 | H42A | 28.0° | 21.4° |
| C43 | C42 | H42 | H42A | 122.3° | 122.2° |
| C42 | C43 | N39 | H43 | 120.0° | 119.3° |
| C42 | C43 | N39 | H43A | 121.2° | 119.4° |
| C42 | C43 | H43 | H43A | 121.3° | 121.2° |
| C42 | C43 | N39 | C38 | 145.2° | 145.9° |
| H42 | C42 | C43 | N39 | 119.6° | 117.7° |
| H42 | C42 | C43 | H43 | 0.4° | 1.7° |
| H42 | C42 | C43 | H43A | 119.2° | 122.9° |
| H42A | C42 | C43 | N39 | 122.6° | 120.2° |
| H42A | C42 | C43 | H43 | 117.5° | 120.5° |
| H42A | C42 | C43 | H43A | 1.3° | 0.8° |
| N39 | C43 | H43 | H43A | 121.3° | 121.2° |
| C43 | N39 | C38 | C37 | 53.6° | 72.6° |
| C43 | N39 | C38 | H38 | 66.4° | 47.4° |
| C43 | N39 | C38 | H38A | 174.4° | 167.4° |
| H43 | C43 | N39 | C38 | 94.8° | 94.8° |
| H43A | C43 | N39 | C38 | 24.0° | 26.5° |
| N39 | C38 | C37 | H38 | 120.0° | 120.0° |
| N39 | C38 | C37 | H38A | 120.8° | 120.0° |
| N39 | C38 | H38 | H38A | 120.8° | 120.1° |
| N39 | C38 | C37 | C36 | 147.3° | 180.0° |
| N39 | C38 | C37 | H37 | 27.3° | 60.0° |
| N39 | C38 | C37 | H37A | 91.3° | 60.0° |
| C37 | C38 | H38 | H38A | 120.8° | 119.9° |
| C38 | C37 | C36 | H37 | 120.0° | 120.0° |
| C38 | C37 | C36 | H37A | 121.4° | 119.9° |
| C38 | C37 | H37 | H37A | 121.5° | 119.9° |
| C38 | C37 | C36 | N17 | 165.7° | 180.0° |
| C38 | C37 | C36 | O52 | 13.6° | 0.1° |
| H38 | C38 | C37 | C36 | 92.7° | 59.9° |
| H38 | C38 | C37 | H37 | 147.3° | 180.0° |
| H38 | C38 | C37 | H37A | 28.7° | 60.0° |
| H38A | C38 | C37 | C36 | 26.5° | 60.0° |
| H38A | C38 | C37 | H37 | 93.5° | 60.1° |
| H38A | C38 | C37 | H37A | 147.9° | 179.9° |
| C36 | C37 | H37 | H37A | 121.5° | 120.0° |
| C37 | C36 | N17 | O52 | 179.3° | 180.0° |
| C37 | C36 | N17 | C3 | 174.4° | 175.8° |
| C37 | C36 | N17 | HN17 | 5.6° | 4.2° |
| H37 | C37 | C36 | N17 | 74.3° | 60.0° |
| H37 | C37 | C36 | O52 | 106.4° | 120.0° |
| H37A | C37 | C36 | N17 | 44.4° | 60.1° |
| H37A | C37 | C36 | O52 | 135.0° | 120.0° |
| C36 | N17 | C3 | HN17 | 180.0° | 180.0° |
| C36 | N17 | C3 | C4 | 11.0° | 35.7° |
| C36 | N17 | C3 | C2 | 165.3° | 144.6° |
| O52 | C36 | N17 | C3 | 6.3° | 4.3° |
| O52 | C36 | N17 | HN17 | 173.7° | 175.8° |
| N17 | C3 | C4 | C2 | 176.2° | 179.7° |
| N17 | C3 | C4 | C5 | 180.0° | 180.0° |
| N17 | C3 | C4 | H4 | 0.1° | 0.0° |
| N17 | C3 | C2 | C1 | 179.1° | 180.0° |
| N17 | C3 | C2 | H2 | 1.0° | 0.0° |
| HN17 | N17 | C3 | C4 | 169.0° | 144.4° |
| HN17 | N17 | C3 | C2 | 14.7° | 35.4° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 2.6° | 0.3° |
| C4 | C3 | C2 | H2 | 177.4° | 179.7° |
| C3 | C4 | C5 | C6 | 3.1° | 0.0° |
| C3 | C4 | C5 | N7 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 3.7° | 0.2° |
| C2 | C3 | C4 | H4 | 176.3° | 179.7° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.9° | 0.0° |
| C3 | C2 | C1 | H1 | 179.1° | 180.0° |
| C4 | C5 | C6 | C1 | 1.4° | 0.3° |
| C4 | C5 | C6 | N7 | 177.4° | 180.0° |
| C4 | C5 | C6 | C10 | 177.9° | 180.0° |
| C4 | C5 | N7 | C8 | 176.2° | 180.0° |
| H4 | C4 | C5 | C6 | 176.9° | 180.0° |
| H4 | C4 | C5 | N7 | 0.5° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.2° |
| C2 | C1 | C6 | C10 | 179.0° | 180.0° |
| H2 | C2 | C1 | C6 | 179.1° | 179.9° |
| H2 | C2 | C1 | H1 | 0.9° | 0.0° |
| C1 | C6 | C5 | C10 | 179.3° | 179.8° |
| C1 | C6 | C10 | C9 | 177.9° | 180.0° |
| C1 | C6 | C10 | N19 | 1.1° | 0.0° |
| C1 | C6 | C5 | N7 | 178.8° | 179.8° |
| H1 | C1 | C6 | C5 | 179.8° | 179.7° |
| H1 | C1 | C6 | C10 | 1.0° | 0.0° |
| C5 | C6 | C10 | C9 | 1.3° | 0.3° |
| C5 | C6 | C10 | N19 | 178.1° | 179.8° |
| C6 | C5 | N7 | C8 | 1.2° | 0.0° |
| C6 | C10 | C9 | N19 | 176.8° | 180.0° |
| C6 | C10 | N19 | C28 | 24.1° | 69.7° |
| C6 | C10 | N19 | HN19 | 155.9° | 110.3° |
| C10 | C6 | C5 | N7 | 0.5° | 0.0° |
| C6 | C10 | C9 | C8 | 0.6° | 0.5° |
| C6 | C10 | C9 | C14 | 179.6° | 179.9° |
| C9 | C10 | N19 | C28 | 159.3° | 110.3° |
| C9 | C10 | N19 | HN19 | 20.7° | 69.7° |
| C10 | C9 | C8 | N7 | 1.0° | 0.5° |
| C10 | C9 | C8 | C11 | 178.6° | 179.7° |
| C10 | C9 | C8 | C14 | 179.0° | 179.5° |
| C10 | C9 | C14 | C13 | 179.3° | 179.5° |
| C10 | C9 | C14 | H14 | 0.6° | 0.5° |
| C10 | N19 | C28 | HN19 | 180.0° | 180.0° |
| C10 | N19 | C28 | C29 | 47.6° | 31.2° |
| C10 | N19 | C28 | C27 | 136.4° | 149.1° |
| N19 | C10 | C9 | C8 | 177.4° | 179.6° |
| N19 | C10 | C9 | C14 | 3.6° | 0.1° |
| N19 | C28 | C29 | C27 | 176.1° | 179.8° |
| N19 | C28 | C29 | C24 | 177.6° | 180.0° |
| N19 | C28 | C29 | H29 | 2.4° | 0.0° |
| N19 | C28 | C27 | C26 | 177.3° | 179.8° |
| N19 | C28 | C27 | H27 | 2.7° | 0.0° |
| HN19 | N19 | C28 | C29 | 132.4° | 148.8° |
| HN19 | N19 | C28 | C27 | 43.5° | 31.0° |
| C28 | C29 | C24 | H29 | 180.0° | 180.0° |
| C28 | C29 | C24 | C25 | 0.7° | 0.0° |
| C28 | C29 | C24 | H24 | 179.3° | 180.0° |
| C29 | C28 | C27 | C26 | 1.5° | 0.5° |
| C29 | C28 | C27 | H27 | 178.5° | 179.8° |
| C27 | C28 | C29 | C24 | 1.5° | 0.2° |
| C27 | C28 | C29 | H29 | 178.5° | 179.8° |
| C28 | C27 | C26 | C25 | 0.8° | 0.5° |
| C28 | C27 | C26 | H27 | 180.0° | 179.8° |
| C28 | C27 | C26 | H26 | 179.2° | 179.8° |
| C29 | C24 | C25 | H24 | 180.0° | 180.0° |
| C29 | C24 | C25 | N15 | 179.6° | 180.0° |
| C29 | C24 | C25 | C26 | 0.0° | 0.0° |
| H29 | C29 | C24 | C25 | 179.3° | 180.0° |
| H29 | C29 | C24 | H24 | 0.7° | 0.0° |
| C24 | C25 | N15 | C26 | 179.5° | 180.0° |
| C24 | C25 | N15 | C18 | 5.5° | 174.6° |
| C24 | C25 | N15 | C16 | 173.0° | 5.4° |
| C24 | C25 | C26 | C27 | 0.0° | 0.2° |
| C24 | C25 | C26 | H26 | 180.0° | 180.0° |
| H24 | C24 | C25 | N15 | 0.4° | 0.0° |
| H24 | C24 | C25 | C26 | 180.0° | 180.0° |
| C25 | N15 | C18 | C16 | 178.5° | 180.0° |
| C25 | N15 | C16 | H16 | 49.4° | 90.0° |
| C25 | N15 | C16 | H16A | 169.4° | 150.0° |
| C25 | N15 | C16 | H16B | 70.6° | 30.0° |
| C25 | N15 | C18 | H18 | 51.7° | 5.4° |
| C25 | N15 | C18 | H18A | 171.7° | 125.4° |
| C25 | N15 | C18 | H18B | 68.3° | 114.6° |
| N15 | C25 | C26 | C27 | 179.5° | 179.8° |
| N15 | C25 | C26 | H26 | 0.5° | 0.0° |
| C26 | C25 | N15 | C18 | 175.0° | 5.4° |
| C26 | C25 | N15 | C16 | 6.5° | 174.6° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C25 | C26 | C27 | H27 | 179.2° | 179.8° |
| C18 | N15 | C16 | H16 | 132.1° | 90.0° |
| C18 | N15 | C16 | H16A | 12.0° | 30.0° |
| C18 | N15 | C16 | H16B | 108.0° | 150.0° |
| N15 | C18 | H18 | H18A | 120.0° | 120.0° |
| N15 | C18 | H18 | H18B | 120.0° | 119.9° |
| N15 | C18 | H18A | H18B | 120.0° | 120.0° |
| N15 | C16 | H16 | H16A | 120.0° | 120.0° |
| N15 | C16 | H16 | H16B | 120.0° | 120.0° |
| N15 | C16 | H16A | H16B | 120.0° | 120.0° |
| C16 | N15 | C18 | H18 | 126.8° | 174.6° |
| C16 | N15 | C18 | H18A | 6.8° | 54.6° |
| C16 | N15 | C18 | H18B | 113.2° | 65.5° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.1° |
| H26 | C26 | C27 | H27 | 0.8° | 0.0° |
| C5 | N7 | C8 | C11 | 179.6° | 179.9° |
| C5 | N7 | C8 | C9 | 1.9° | 0.3° |
| N7 | C8 | C11 | C9 | 177.6° | 179.8° |
| N7 | C8 | C11 | C12 | 179.6° | 180.0° |
| N7 | C8 | C11 | H11 | 0.4° | 0.0° |
| N7 | C8 | C9 | C14 | 178.0° | 180.0° |
| C8 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C8 | C9 | C14 | 0.5° | 0.2° |
| C8 | C11 | C12 | C13 | 1.4° | 0.0° |
| C8 | C11 | C12 | N21 | 176.5° | 180.0° |
| C9 | C8 | C11 | C12 | 2.0° | 0.2° |
| C9 | C8 | C11 | H11 | 178.0° | 179.7° |
| C8 | C9 | C14 | C13 | 1.6° | 0.1° |
| C8 | C9 | C14 | H14 | 178.4° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.2° |
| C11 | C12 | C13 | N21 | 177.9° | 180.0° |
| C11 | C12 | C13 | H13 | 179.3° | 179.9° |
| C11 | C12 | N21 | C44 | 180.0° | 34.8° |
| C11 | C12 | N21 | HN21 | 0.0° | 145.2° |
| H11 | C11 | C12 | C13 | 178.6° | 179.9° |
| H11 | C11 | C12 | N21 | 3.5° | 0.1° |
| C9 | C14 | C13 | H14 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 2.2° | 0.1° |
| C9 | C14 | C13 | H13 | 177.8° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | N21 | 178.5° | 179.8° |
| H14 | C14 | C13 | C12 | 177.8° | 179.8° |
| H14 | C14 | C13 | H13 | 2.2° | 0.1° |
| C13 | C12 | N21 | C44 | 2.2° | 145.2° |
| C13 | C12 | N21 | HN21 | 177.8° | 34.8° |
| H13 | C13 | C12 | N21 | 1.5° | 0.1° |
| C12 | N21 | C44 | HN21 | 180.0° | 180.0° |
| C12 | N21 | C44 | O53 | 6.9° | 5.7° |
| C12 | N21 | C44 | C45 | 177.1° | 174.2° |
| N21 | C44 | O53 | C45 | 176.1° | 180.0° |
| N21 | C44 | C45 | C46 | 167.7° | 180.0° |
| N21 | C44 | C45 | H45 | 47.8° | 60.0° |
| N21 | C44 | C45 | H45A | 71.7° | 60.0° |
| HN21 | N21 | C44 | O53 | 173.1° | 174.3° |
| HN21 | N21 | C44 | C45 | 2.9° | 5.8° |
| O53 | C44 | C45 | C46 | 8.8° | 0.0° |
| O53 | C44 | C45 | H45 | 128.8° | 120.0° |
| O53 | C44 | C45 | H45A | 111.7° | 120.0° |
| C44 | C45 | C46 | H45 | 120.0° | 120.0° |
| C44 | C45 | C46 | H45A | 120.5° | 120.0° |
| C44 | C45 | H45 | H45A | 120.5° | 120.0° |
| C44 | C45 | C46 | N47 | 171.5° | 180.0° |
| C44 | C45 | C46 | H46 | 68.5° | 60.0° |
| C44 | C45 | C46 | H46A | 51.9° | 60.0° |
| C46 | C45 | H45 | H45A | 120.6° | 119.9° |
| C45 | C46 | N47 | H46 | 120.0° | 120.0° |
| C45 | C46 | N47 | H46A | 119.6° | 120.0° |
| C45 | C46 | H46 | H46A | 119.6° | 120.0° |
| C45 | C46 | N47 | C48 | 159.1° | 69.1° |
| C45 | C46 | N47 | C51 | 75.0° | 170.0° |
| H45 | C45 | C46 | N47 | 51.5° | 60.0° |
| H45 | C45 | C46 | H46 | 171.5° | 180.0° |
| H45 | C45 | C46 | H46A | 68.1° | 60.0° |
| H45A | C45 | C46 | N47 | 68.0° | 60.0° |
| H45A | C45 | C46 | H46 | 52.0° | 60.0° |
| H45A | C45 | C46 | H46A | 172.4° | 180.0° |
| N47 | C46 | H46 | H46A | 119.6° | 120.0° |
| C46 | N47 | C48 | C51 | 127.8° | 122.3° |
| C46 | N47 | C48 | C49 | 131.6° | 146.3° |
| C46 | N47 | C48 | H48 | 11.6° | 27.5° |
| C46 | N47 | C48 | H48A | 105.5° | 94.8° |
| C46 | N47 | C51 | C50 | 160.1° | 123.3° |
| C46 | N47 | C51 | H51 | 79.9° | 117.3° |
| C46 | N47 | C51 | H51A | 36.9° | 3.9° |
| H46 | C46 | N47 | C48 | 81.0° | 170.8° |
| H46 | C46 | N47 | C51 | 45.0° | 50.0° |
| H46A | C46 | N47 | C48 | 39.5° | 50.8° |
| H46A | C46 | N47 | C51 | 165.4° | 70.0° |
| N47 | C48 | C49 | H48 | 120.0° | 118.9° |
| N47 | C48 | C49 | H48A | 122.9° | 118.9° |
| N47 | C48 | H48 | H48A | 123.3° | 122.4° |
| N47 | C48 | C49 | C50 | 26.3° | 37.1° |
| N47 | C48 | C49 | H49 | 93.7° | 155.2° |
| N47 | C48 | C49 | H49A | 148.2° | 81.0° |
| C48 | N47 | C51 | C50 | 32.7° | 1.0° |
| C48 | N47 | C51 | H51 | 152.7° | 120.4° |
| C48 | N47 | C51 | H51A | 90.4° | 118.4° |
| C51 | N47 | C48 | C49 | 3.8° | 24.1° |
| C51 | N47 | C48 | H48 | 116.2° | 94.7° |
| C51 | N47 | C48 | H48A | 126.6° | 142.9° |
| N47 | C51 | C50 | C49 | 46.8° | 22.3° |
| N47 | C51 | C50 | H51 | 120.0° | 119.4° |
| N47 | C51 | C50 | H51A | 123.2° | 119.3° |
| N47 | C51 | C50 | H50 | 166.7° | 96.1° |
| N47 | C51 | C50 | H50A | 76.8° | 140.7° |
| N47 | C51 | H51 | H51A | 123.8° | 121.0° |
| C49 | C48 | H48 | H48A | 123.3° | 122.2° |
| C48 | C49 | C50 | H49 | 120.0° | 118.1° |
| C48 | C49 | C50 | H49A | 121.9° | 118.0° |
| C48 | C49 | H49 | H49A | 122.0° | 123.8° |
| C48 | C49 | C50 | C51 | 46.7° | 35.7° |
| C48 | C49 | C50 | H50 | 166.7° | 82.8° |
| C48 | C49 | C50 | H50A | 76.7° | 154.1° |
| H48 | C48 | C49 | C50 | 146.3° | 81.8° |
| H48 | C48 | C49 | H49 | 26.3° | 36.3° |
| H48 | C48 | C49 | H49A | 91.8° | 160.1° |
| H48A | C48 | C49 | C50 | 96.6° | 155.9° |
| H48A | C48 | C49 | H49 | 143.4° | 86.0° |
| H48A | C48 | C49 | H49A | 25.3° | 37.8° |
| C50 | C49 | H49 | H49A | 122.0° | 124.0° |
| C49 | C50 | C51 | H50 | 120.0° | 118.4° |
| C49 | C50 | C51 | H50A | 123.5° | 118.4° |
| C49 | C50 | H50 | H50A | 124.2° | 123.1° |
| C49 | C50 | C51 | H51 | 166.8° | 97.1° |
| C49 | C50 | C51 | H51A | 76.4° | 141.7° |
| H49 | C49 | C50 | C51 | 73.2° | 153.7° |
| H49 | C49 | C50 | H50 | 46.7° | 35.3° |
| H49 | C49 | C50 | H50A | 163.3° | 87.9° |
| H49A | C49 | C50 | C51 | 168.6° | 82.4° |
| H49A | C49 | C50 | H50 | 71.4° | 159.2° |
| H49A | C49 | C50 | H50A | 45.1° | 36.1° |
| C51 | C50 | H50 | H50A | 124.2° | 123.2° |
| C50 | C51 | H51 | H51A | 123.7° | 121.2° |
| H50 | C50 | C51 | H51 | 73.3° | 144.5° |
| H50 | C50 | C51 | H51A | 43.5° | 23.2° |
| H50A | C50 | C51 | H51 | 43.3° | 21.3° |
| H50A | C50 | C51 | H51A | 160.1° | 100.0° |
