858
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.50Å | 1.52Å | |
| C1 | O1 | sing | 1.34Å | 1.37Å | |
| C1 | O2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C2 | N7 | sing | 1.46Å | 1.46Å | |
| C2 | H2 | sing | 1.10Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | H31A | sing | 1.09Å | 1.11Å | |
| C3 | H32A | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.54Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | N7 | sing | 1.48Å | 1.47Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62A | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.49Å | 1.40Å | |
| C8 | N7 | sing | 1.34Å | 1.34Å | |
| C8 | O3 | doub | 1.22Å | 1.24Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | O4 | doub | 1.21Å | 1.24Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C10 | O5 | sing | 1.38Å | 1.42Å | |
| C10 | O6 | sing | 1.45Å | 1.42Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C35 | sing | 1.52Å | 1.52Å | |
| C11 | H11 | sing | 1.11Å | 1.11Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C12 | H121 | sing | 1.10Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.52Å | 1.53Å | |
| C13 | O7 | sing | 1.42Å | 1.40Å | |
| C13 | H13 | sing | 1.11Å | 1.11Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C14 | O5 | sing | 1.38Å | 1.40Å | |
| C14 | H14 | sing | 1.11Å | 1.12Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | O8 | sing | 1.43Å | 1.42Å | |
| C15 | H15 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.52Å | 1.53Å | |
| C17 | C36 | sing | 1.53Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.11Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | H18 | sing | 1.10Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | doub | 1.30Å | 1.34Å | |
| C19 | C37 | sing | 1.51Å | 1.53Å | |
| C20 | C21 | sing | 1.50Å | 1.51Å | |
| C20 | H20 | sing | 1.10Å | 1.10Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | C38 | sing | 1.53Å | 1.53Å | |
| C21 | H21 | sing | 1.08Å | 1.11Å | |
| C22 | C23 | sing | 1.50Å | 1.52Å | |
| C22 | O9 | doub | 1.21Å | 1.23Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H231 | sing | 1.11Å | 1.11Å | |
| C23 | H232 | sing | 1.08Å | 1.11Å | |
| C24 | C25 | sing | 1.52Å | 1.56Å | |
| C24 | O10 | sing | 1.43Å | 1.44Å | |
| C24 | H24 | sing | 1.10Å | 1.12Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | C41 | sing | 1.53Å | 1.52Å | |
| C25 | H25 | sing | 1.09Å | 1.12Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| C26 | O1 | sing | 1.45Å | 1.44Å | |
| C26 | H26 | sing | 1.09Å | 1.11Å | |
| C27 | C28 | doub | 1.31Å | 1.33Å | |
| C27 | C42 | sing | 1.51Å | 1.53Å | |
| C28 | C29 | sing | 1.51Å | 1.48Å | |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | C34 | sing | 1.53Å | 1.52Å | |
| C29 | H29 | sing | 1.09Å | 1.12Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C30 | H301 | sing | 1.09Å | 1.12Å | |
| C30 | H302 | sing | 1.09Å | 1.11Å | |
| C31 | C32 | sing | 1.53Å | 1.55Å | |
| C31 | O11 | sing | 1.43Å | 1.42Å | |
| C31 | H31 | sing | 1.09Å | 1.12Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | O12 | sing | 1.43Å | 1.39Å | |
| C32 | H32 | sing | 1.09Å | 1.11Å | |
| C33 | C34 | sing | 1.53Å | 1.51Å | |
| C33 | H331 | sing | 1.09Å | 1.12Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| C34 | H341 | sing | 1.09Å | 1.11Å | |
| C34 | H342 | sing | 1.09Å | 1.12Å | |
| C35 | H351 | sing | 1.09Å | 1.12Å | |
| C35 | H352 | sing | 1.09Å | 1.12Å | |
| C35 | H353 | sing | 1.09Å | 1.11Å | |
| C36 | H361 | sing | 1.09Å | 1.11Å | |
| C36 | H362 | sing | 1.09Å | 1.11Å | |
| C36 | H363 | sing | 1.09Å | 1.12Å | |
| C37 | H371 | sing | 1.09Å | 1.12Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C37 | H373 | sing | 1.09Å | 1.12Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C38 | H381 | sing | 1.09Å | 1.12Å | |
| C38 | H382 | sing | 1.09Å | 1.12Å | |
| C39 | H391 | sing | 1.09Å | 1.11Å | |
| C39 | H392 | sing | 1.09Å | 1.11Å | |
| C39 | H393 | sing | 1.09Å | 1.11Å | |
| C41 | H411 | sing | 1.09Å | 1.11Å | |
| C41 | H412 | sing | 1.09Å | 1.12Å | |
| C41 | H413 | sing | 1.09Å | 1.11Å | |
| C42 | H421 | sing | 1.09Å | 1.11Å | |
| C42 | H422 | sing | 1.09Å | 1.11Å | |
| C42 | H423 | sing | 1.09Å | 1.12Å | |
| C43 | O7 | sing | 1.43Å | 1.42Å | |
| C43 | H431 | sing | 1.09Å | 1.12Å | |
| C43 | H432 | sing | 1.09Å | 1.12Å | |
| C43 | H433 | sing | 1.09Å | 1.11Å | |
| C44 | O8 | sing | 1.43Å | 1.43Å | |
| C44 | H441 | sing | 1.09Å | 1.12Å | |
| C44 | H442 | sing | 1.09Å | 1.11Å | |
| C44 | H443 | sing | 1.09Å | 1.12Å | |
| C45 | O11 | sing | 1.43Å | 1.44Å | |
| C45 | H451 | sing | 1.09Å | 1.11Å | |
| C45 | H452 | sing | 1.09Å | 1.12Å | |
| C45 | H453 | sing | 1.09Å | 1.12Å | |
| C58 | C59 | doub | 1.39Å | 1.39Å | Aromatic |
| C58 | C60 | sing | 1.38Å | 1.39Å | Aromatic |
| C58 | O12 | sing | 1.36Å | 1.34Å | |
| C59 | C62 | sing | 1.38Å | 1.37Å | Aromatic |
| C59 | H59 | sing | 1.08Å | 1.10Å | |
| C60 | C61 | doub | 1.40Å | 1.40Å | Aromatic |
| C60 | H60 | sing | 1.08Å | 1.10Å | |
| C61 | C63 | sing | 1.41Å | 1.39Å | Aromatic |
| C61 | C64 | sing | 1.46Å | 1.37Å | Aromatic |
| C62 | C63 | doub | 1.39Å | 1.40Å | Aromatic |
| C62 | H62 | sing | 1.08Å | 1.10Å | |
| C63 | N65 | sing | 1.38Å | 1.45Å | Aromatic |
| C64 | C66 | doub | 1.34Å | 1.40Å | Aromatic |
| C64 | H64 | sing | 1.08Å | 1.10Å | |
| N65 | C66 | sing | 1.37Å | 1.55Å | Aromatic |
| N65 | C67 | sing | 1.47Å | 1.49Å | |
| C66 | H66 | sing | 1.08Å | 1.10Å | |
| C67 | C68 | sing | 1.53Å | 1.53Å | |
| C67 | H671 | sing | 1.09Å | 1.11Å | |
| C67 | H672 | sing | 1.09Å | 1.11Å | |
| C68 | H681 | sing | 1.09Å | 1.11Å | |
| C68 | H682 | sing | 1.09Å | 1.12Å | |
| C68 | H683 | sing | 1.09Å | 1.12Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 121.5° | 120.0° |
| C2 | C1 | O2 | 119.8° | 119.9° |
| C1 | C2 | C3 | 109.8° | 109.6° |
| C1 | C2 | N7 | 113.1° | 113.4° |
| C1 | C2 | H2 | 105.3° | 108.1° |
| O1 | C1 | O2 | 118.7° | 120.1° |
| C1 | O1 | C26 | 122.4° | 122.2° |
| C3 | C2 | N7 | 104.7° | 108.9° |
| C3 | C2 | H2 | 113.7° | 107.9° |
| C2 | C3 | C4 | 113.3° | 109.0° |
| C2 | C3 | H31A | 110.8° | 109.6° |
| C2 | C3 | H32A | 110.8° | 109.5° |
| N7 | C2 | H2 | 110.3° | 108.8° |
| C2 | N7 | C6 | 119.4° | 116.8° |
| C2 | N7 | C8 | 119.2° | 123.3° |
| C4 | C3 | H31A | 110.8° | 109.7° |
| C4 | C3 | H32A | 110.8° | 109.4° |
| C3 | C4 | C5 | 110.0° | 110.0° |
| C3 | C4 | H41 | 112.0° | 109.5° |
| C3 | C4 | H42 | 112.0° | 109.3° |
| H31A | C3 | H32A | 99.5° | 109.7° |
| C5 | C4 | H41 | 112.0° | 109.6° |
| C5 | C4 | H42 | 112.0° | 109.4° |
| C4 | C5 | C6 | 110.5° | 109.8° |
| C4 | C5 | H51 | 111.8° | 109.4° |
| C4 | C5 | H52 | 111.8° | 109.5° |
| H41 | C4 | H42 | 98.4° | 109.1° |
| C6 | C5 | H51 | 111.8° | 109.3° |
| C6 | C5 | H52 | 111.8° | 109.5° |
| C5 | C6 | N7 | 108.0° | 107.4° |
| C5 | C6 | H61 | 112.8° | 109.7° |
| C5 | C6 | H62A | 112.8° | 109.1° |
| H51 | C5 | H52 | 98.6° | 109.3° |
| N7 | C6 | H61 | 112.7° | 109.9° |
| N7 | C6 | H62A | 112.7° | 110.4° |
| C6 | N7 | C8 | 121.3° | 119.9° |
| H61 | C6 | H62A | 97.7° | 110.3° |
| C9 | C8 | N7 | 123.2° | 120.5° |
| C9 | C8 | O3 | 116.7° | 119.7° |
| C8 | C9 | C10 | 126.7° | 121.5° |
| C8 | C9 | O4 | 119.0° | 119.8° |
| N7 | C8 | O3 | 120.1° | 119.7° |
| C10 | C9 | O4 | 114.3° | 118.7° |
| C9 | C10 | C11 | 110.2° | 108.0° |
| C9 | C10 | O5 | 103.8° | 110.6° |
| C9 | C10 | O6 | 111.4° | 106.8° |
| C11 | C10 | O5 | 113.4° | 115.3° |
| C11 | C10 | O6 | 112.8° | 106.7° |
| C10 | C11 | C12 | 109.0° | 109.5° |
| C10 | C11 | C35 | 111.3° | 111.6° |
| C10 | C11 | H11 | 108.5° | 107.4° |
| O5 | C10 | O6 | 104.8° | 109.1° |
| C10 | O5 | C14 | 118.1° | 121.7° |
| C10 | O6 | HO6 | 111.4° | 106.9° |
| C12 | C11 | C35 | 109.1° | 113.8° |
| C12 | C11 | H11 | 110.7° | 107.4° |
| C11 | C12 | C13 | 113.0° | 105.2° |
| C11 | C12 | H121 | 110.9° | 110.6° |
| C11 | C12 | H122 | 110.9° | 111.2° |
| C35 | C11 | H11 | 108.3° | 106.8° |
| C11 | C35 | H351 | 111.3° | 109.5° |
| C11 | C35 | H352 | 111.5° | 109.5° |
| C11 | C35 | H353 | 111.6° | 109.4° |
| C13 | C12 | H121 | 110.9° | 110.3° |
| C13 | C12 | H122 | 111.0° | 111.0° |
| C12 | C13 | C14 | 109.2° | 109.7° |
| C12 | C13 | O7 | 109.7° | 114.0° |
| C12 | C13 | H13 | 109.1° | 107.4° |
| H121 | C12 | H122 | 99.3° | 108.4° |
| C14 | C13 | O7 | 108.2° | 111.9° |
| C14 | C13 | H13 | 110.6° | 107.3° |
| C13 | C14 | C15 | 121.9° | 108.4° |
| C13 | C14 | O5 | 107.1° | 116.5° |
| C13 | C14 | H14 | 101.7° | 106.5° |
| O7 | C13 | H13 | 110.0° | 106.3° |
| C13 | O7 | C43 | 111.6° | 106.8° |
| C15 | C14 | O5 | 107.2° | 110.4° |
| C15 | C14 | H14 | 101.6° | 105.4° |
| C14 | C15 | C16 | 110.8° | 108.2° |
| C14 | C15 | O8 | 106.7° | 108.9° |
| C14 | C15 | H15 | 111.9° | 109.0° |
| O5 | C14 | H14 | 118.0° | 108.9° |
| C16 | C15 | O8 | 113.5° | 110.9° |
| C16 | C15 | H15 | 104.9° | 110.2° |
| C15 | C16 | C17 | 117.1° | 110.7° |
| C15 | C16 | H161 | 109.4° | 109.2° |
| C15 | C16 | H162 | 109.5° | 108.9° |
| O8 | C15 | H15 | 109.2° | 109.7° |
| C15 | O8 | C44 | 107.8° | 106.8° |
| C17 | C16 | H161 | 109.5° | 109.6° |
| C17 | C16 | H162 | 109.5° | 109.4° |
| C16 | C17 | C18 | 117.3° | 109.1° |
| C16 | C17 | C36 | 109.5° | 109.2° |
| C16 | C17 | H17 | 103.9° | 108.5° |
| H161 | C16 | H162 | 100.7° | 108.9° |
| C18 | C17 | C36 | 109.6° | 111.6° |
| C18 | C17 | H17 | 103.8° | 109.5° |
| C17 | C18 | C19 | 109.2° | 113.4° |
| C17 | C18 | H18 | 112.3° | 109.2° |
| C17 | C18 | H182 | 112.3° | 109.6° |
| C36 | C17 | H17 | 112.5° | 108.9° |
| C17 | C36 | H361 | 109.5° | 109.4° |
| C17 | C36 | H362 | 112.2° | 109.5° |
| C17 | C36 | H363 | 112.2° | 109.5° |
| C19 | C18 | H18 | 112.3° | 108.3° |
| C19 | C18 | H182 | 112.3° | 108.0° |
| C18 | C19 | C20 | 121.7° | 118.9° |
| C18 | C19 | C37 | 116.6° | 118.3° |
| H18 | C18 | H182 | 98.1° | 108.4° |
| C20 | C19 | C37 | 121.7° | 122.8° |
| C19 | C20 | C21 | 122.9° | 126.2° |
| C19 | C20 | H20 | 112.1° | 116.0° |
| C19 | C37 | H371 | 116.5° | 109.5° |
| C19 | C37 | H372 | 109.6° | 109.5° |
| C19 | C37 | H373 | 109.6° | 109.4° |
| C21 | C20 | H20 | 125.0° | 117.7° |
| C20 | C21 | C22 | 110.5° | 108.7° |
| C20 | C21 | C38 | 108.6° | 111.6° |
| C20 | C21 | H21 | 109.8° | 110.1° |
| C22 | C21 | C38 | 110.7° | 107.3° |
| C22 | C21 | H21 | 107.7° | 109.0° |
| C21 | C22 | C23 | 117.9° | 120.9° |
| C21 | C22 | O9 | 120.9° | 119.1° |
| C38 | C21 | H21 | 109.6° | 110.0° |
| C21 | C38 | C39 | 114.5° | 109.5° |
| C21 | C38 | H381 | 110.4° | 109.5° |
| C21 | C38 | H382 | 110.4° | 109.5° |
| C23 | C22 | O9 | 121.2° | 120.1° |
| C22 | C23 | C24 | 112.9° | 110.6° |
| C22 | C23 | H231 | 110.9° | 107.8° |
| C22 | C23 | H232 | 110.9° | 110.7° |
| C24 | C23 | H231 | 111.0° | 108.3° |
| C24 | C23 | H232 | 111.0° | 111.5° |
| C23 | C24 | C25 | 111.5° | 111.6° |
| C23 | C24 | O10 | 106.4° | 109.3° |
| C23 | C24 | H24 | 110.4° | 107.7° |
| H231 | C23 | H232 | 99.4° | 107.8° |
| C25 | C24 | O10 | 110.2° | 110.0° |
| C25 | C24 | H24 | 106.6° | 109.7° |
| C24 | C25 | C26 | 111.2° | 111.1° |
| C24 | C25 | C41 | 110.2° | 109.9° |
| C24 | C25 | H25 | 107.8° | 109.7° |
| O10 | C24 | H24 | 111.7° | 108.4° |
| C24 | O10 | HO10 | 106.4° | 106.8° |
| C26 | C25 | C41 | 109.6° | 108.6° |
| C26 | C25 | H25 | 108.4° | 108.9° |
| C25 | C26 | C27 | 110.9° | 110.1° |
| C25 | C26 | O1 | 112.0° | 110.2° |
| C25 | C26 | H26 | 106.1° | 109.7° |
| C41 | C25 | H25 | 109.5° | 108.6° |
| C25 | C41 | H411 | 110.2° | 109.6° |
| C25 | C41 | H412 | 111.9° | 109.5° |
| C25 | C41 | H413 | 111.9° | 109.5° |
| C27 | C26 | O1 | 107.1° | 108.1° |
| C27 | C26 | H26 | 111.0° | 109.2° |
| C26 | C27 | C28 | 116.8° | 120.1° |
| C26 | C27 | C42 | 120.5° | 120.0° |
| O1 | C26 | H26 | 109.9° | 109.6° |
| C28 | C27 | C42 | 122.7° | 119.9° |
| C27 | C28 | C29 | 122.4° | 120.1° |
| C27 | C28 | H28 | 113.2° | 119.9° |
| C27 | C42 | H421 | 120.6° | 109.5° |
| C27 | C42 | H422 | 108.3° | 109.4° |
| C27 | C42 | H423 | 108.3° | 109.5° |
| C29 | C28 | H28 | 124.3° | 120.0° |
| C28 | C29 | C30 | 117.5° | 109.5° |
| C28 | C29 | C34 | 108.9° | 109.5° |
| C28 | C29 | H29 | 103.5° | 109.4° |
| C30 | C29 | C34 | 107.3° | 109.4° |
| C30 | C29 | H29 | 105.3° | 109.4° |
| C29 | C30 | C31 | 114.5° | 109.5° |
| C29 | C30 | H301 | 110.3° | 109.5° |
| C29 | C30 | H302 | 110.4° | 109.5° |
| C34 | C29 | H29 | 114.5° | 109.5° |
| C29 | C34 | C33 | 112.7° | 109.5° |
| C29 | C34 | H341 | 111.1° | 109.5° |
| C29 | C34 | H342 | 111.0° | 109.5° |
| C31 | C30 | H301 | 110.4° | 109.4° |
| C31 | C30 | H302 | 110.4° | 109.5° |
| C30 | C31 | C32 | 110.3° | 109.5° |
| C30 | C31 | O11 | 110.5° | 109.5° |
| C30 | C31 | H31 | 107.0° | 109.5° |
| H301 | C30 | H302 | 99.9° | 109.5° |
| C32 | C31 | O11 | 105.5° | 109.4° |
| C32 | C31 | H31 | 111.9° | 109.4° |
| C31 | C32 | C33 | 110.9° | 109.5° |
| C31 | C32 | O12 | 110.1° | 109.5° |
| C31 | C32 | H32 | 106.6° | 109.5° |
| O11 | C31 | H31 | 111.7° | 109.5° |
| C31 | O11 | C45 | 117.6° | 106.8° |
| C33 | C32 | O12 | 104.7° | 109.5° |
| C33 | C32 | H32 | 111.9° | 109.5° |
| C32 | C33 | C34 | 113.4° | 109.4° |
| C32 | C33 | H331 | 110.8° | 109.5° |
| C32 | C33 | H332 | 110.8° | 109.5° |
| O12 | C32 | H32 | 112.7° | 109.4° |
| C32 | O12 | C58 | 120.0° | 106.8° |
| C34 | C33 | H331 | 110.8° | 109.5° |
| C34 | C33 | H332 | 110.8° | 109.4° |
| C33 | C34 | H341 | 111.0° | 109.5° |
| C33 | C34 | H342 | 111.0° | 109.4° |
| H331 | C33 | H332 | 99.5° | 109.5° |
| H341 | C34 | H342 | 99.3° | 109.5° |
| H351 | C35 | H352 | 111.5° | 109.5° |
| H351 | C35 | H353 | 111.5° | 109.5° |
| H352 | C35 | H353 | 98.8° | 109.5° |
| H361 | C36 | H362 | 112.3° | 109.4° |
| H361 | C36 | H363 | 112.2° | 109.5° |
| H362 | C36 | H363 | 98.2° | 109.5° |
| H371 | C37 | H372 | 109.7° | 109.4° |
| H371 | C37 | H373 | 109.6° | 109.5° |
| H372 | C37 | H373 | 100.6° | 109.4° |
| C39 | C38 | H381 | 110.4° | 109.5° |
| C39 | C38 | H382 | 110.3° | 109.5° |
| C38 | C39 | H391 | 114.5° | 109.5° |
| C38 | C39 | H392 | 110.4° | 109.4° |
| C38 | C39 | H393 | 110.3° | 109.4° |
| H381 | C38 | H382 | 99.8° | 109.4° |
| H391 | C39 | H392 | 110.4° | 109.5° |
| H391 | C39 | H393 | 110.4° | 109.4° |
| H392 | C39 | H393 | 100.0° | 109.6° |
| H411 | C41 | H412 | 111.9° | 109.5° |
| H411 | C41 | H413 | 112.0° | 109.5° |
| H412 | C41 | H413 | 98.5° | 109.4° |
| H421 | C42 | H422 | 108.2° | 109.5° |
| H421 | C42 | H423 | 108.2° | 109.5° |
| H422 | C42 | H423 | 101.7° | 109.4° |
| O7 | C43 | H431 | 111.6° | 109.5° |
| O7 | C43 | H432 | 111.4° | 109.5° |
| O7 | C43 | H433 | 111.4° | 109.5° |
| H431 | C43 | H432 | 111.4° | 109.5° |
| H431 | C43 | H433 | 111.4° | 109.5° |
| H432 | C43 | H433 | 99.0° | 109.5° |
| O8 | C44 | H441 | 107.8° | 109.5° |
| O8 | C44 | H442 | 112.9° | 109.4° |
| O8 | C44 | H443 | 112.8° | 109.5° |
| H441 | C44 | H442 | 112.9° | 109.5° |
| H441 | C44 | H443 | 112.8° | 109.5° |
| H442 | C44 | H443 | 97.6° | 109.5° |
| O11 | C45 | H451 | 117.6° | 109.5° |
| O11 | C45 | H452 | 109.3° | 109.5° |
| O11 | C45 | H453 | 109.3° | 109.5° |
| H451 | C45 | H452 | 109.3° | 109.4° |
| H451 | C45 | H453 | 109.3° | 109.5° |
| H452 | C45 | H453 | 100.8° | 109.4° |
| C59 | C58 | C60 | 121.6° | 120.2° |
| C59 | C58 | O12 | 119.8° | 119.9° |
| C58 | C59 | C62 | 120.0° | 120.7° |
| C58 | C59 | H59 | 120.9° | 119.7° |
| C60 | C58 | O12 | 118.5° | 119.8° |
| C58 | C60 | C61 | 119.7° | 119.6° |
| C58 | C60 | H60 | 119.8° | 120.2° |
| C62 | C59 | H59 | 119.0° | 119.7° |
| C59 | C62 | C63 | 118.0° | 120.0° |
| C59 | C62 | H62 | 119.8° | 120.0° |
| C61 | C60 | H60 | 120.5° | 120.3° |
| C60 | C61 | C63 | 116.9° | 120.0° |
| C60 | C61 | C64 | 131.1° | 133.9° |
| C63 | C61 | C64 | 111.9° | 106.1° |
| C61 | C63 | C62 | 123.8° | 119.5° |
| C61 | C63 | N65 | 104.5° | 107.2° |
| C61 | C64 | C66 | 113.6° | 107.0° |
| C61 | C64 | H64 | 122.4° | 126.5° |
| C63 | C62 | H62 | 122.2° | 120.0° |
| C62 | C63 | N65 | 131.7° | 133.3° |
| C63 | N65 | C66 | 109.7° | 109.8° |
| C63 | N65 | C67 | 125.7° | 125.1° |
| C66 | C64 | H64 | 124.0° | 126.5° |
| C64 | C66 | N65 | 100.4° | 110.0° |
| C64 | C66 | H66 | 126.2° | 125.0° |
| C66 | N65 | C67 | 124.6° | 125.1° |
| N65 | C66 | H66 | 133.4° | 125.0° |
| N65 | C67 | C68 | 112.9° | 109.5° |
| N65 | C67 | H671 | 110.9° | 109.4° |
| N65 | C67 | H672 | 110.9° | 109.4° |
| C68 | C67 | H671 | 111.0° | 109.5° |
| C68 | C67 | H672 | 111.0° | 109.5° |
| C67 | C68 | H681 | 112.9° | 109.4° |
| C67 | C68 | H682 | 111.0° | 109.4° |
| C67 | C68 | H683 | 111.0° | 109.4° |
| H671 | C67 | H672 | 99.4° | 109.5° |
| H681 | C68 | H682 | 110.9° | 109.5° |
| H681 | C68 | H683 | 111.0° | 109.5° |
| H682 | C68 | H683 | 99.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O2 | 178.6° | 179.7° |
| C1 | C2 | C3 | N7 | 121.8° | 124.5° |
| C1 | C2 | C3 | H2 | 117.7° | 117.5° |
| C1 | C2 | N7 | H2 | 117.7° | 120.4° |
| C1 | C2 | C3 | C4 | 67.3° | 179.7° |
| C1 | C2 | C3 | H31A | 57.9° | 59.6° |
| C1 | C2 | C3 | H32A | 167.4° | 60.7° |
| C1 | C2 | N7 | C6 | 62.6° | 179.9° |
| C1 | C2 | N7 | C8 | 120.2° | 1.1° |
| C2 | C1 | O1 | C26 | 173.4° | 156.0° |
| O1 | C1 | C2 | C3 | 118.5° | 143.4° |
| O1 | C1 | C2 | N7 | 1.8° | 94.8° |
| O1 | C1 | C2 | H2 | 118.8° | 26.0° |
| C1 | O1 | C26 | C25 | 153.5° | 124.0° |
| C1 | O1 | C26 | C27 | 84.7° | 115.7° |
| C1 | O1 | C26 | H26 | 35.9° | 3.2° |
| O2 | C1 | C2 | C3 | 60.1° | 36.3° |
| O2 | C1 | C2 | N7 | 176.8° | 85.5° |
| O2 | C1 | C2 | H2 | 62.7° | 153.7° |
| O2 | C1 | O1 | C26 | 8.0° | 23.7° |
| C3 | C2 | N7 | H2 | 122.7° | 117.4° |
| C2 | C3 | C4 | H31A | 125.2° | 120.0° |
| C2 | C3 | C4 | H32A | 125.2° | 119.7° |
| C2 | C3 | H31A | H32A | 116.7° | 120.3° |
| C2 | C3 | C4 | C5 | 58.0° | 59.4° |
| C2 | C3 | C4 | H41 | 67.2° | 61.0° |
| C2 | C3 | C4 | H42 | 176.7° | 179.5° |
| C3 | C2 | N7 | C6 | 57.0° | 57.8° |
| C3 | C2 | N7 | C8 | 120.2° | 123.3° |
| N7 | C2 | C3 | C4 | 54.5° | 55.8° |
| N7 | C2 | C3 | H31A | 179.7° | 175.9° |
| N7 | C2 | C3 | H32A | 70.8° | 63.8° |
| C2 | N7 | C6 | C5 | 58.2° | 57.5° |
| C2 | N7 | C6 | C8 | 177.1° | 178.9° |
| C2 | N7 | C6 | H61 | 67.1° | 61.8° |
| C2 | N7 | C6 | H62A | 176.5° | 176.3° |
| C2 | N7 | C8 | C9 | 177.9° | 160.5° |
| C2 | N7 | C8 | O3 | 2.5° | 23.7° |
| H2 | C2 | C3 | C4 | 175.0° | 62.1° |
| H2 | C2 | C3 | H31A | 59.7° | 57.9° |
| H2 | C2 | C3 | H32A | 49.7° | 178.3° |
| H2 | C2 | N7 | C6 | 179.7° | 59.6° |
| H2 | C2 | N7 | C8 | 2.5° | 119.3° |
| C4 | C3 | H31A | H32A | 116.7° | 120.1° |
| C3 | C4 | C5 | H41 | 125.2° | 120.4° |
| C3 | C4 | C5 | H42 | 125.3° | 120.1° |
| C3 | C4 | H41 | H42 | 118.0° | 119.6° |
| C3 | C4 | C5 | C6 | 56.0° | 60.4° |
| C3 | C4 | C5 | H51 | 178.8° | 179.6° |
| C3 | C4 | C5 | H52 | 69.2° | 59.8° |
| H31A | C3 | C4 | C5 | 176.7° | 179.5° |
| H31A | C3 | C4 | H41 | 58.0° | 59.0° |
| H31A | C3 | C4 | H42 | 51.5° | 60.4° |
| H32A | C3 | C4 | C5 | 67.2° | 60.2° |
| H32A | C3 | C4 | H41 | 167.6° | 179.3° |
| H32A | C3 | C4 | H42 | 58.0° | 59.9° |
| C5 | C4 | H41 | H42 | 117.9° | 119.7° |
| C4 | C5 | C6 | H51 | 125.3° | 120.1° |
| C4 | C5 | C6 | H52 | 125.2° | 120.2° |
| C4 | C5 | H51 | H52 | 117.8° | 119.9° |
| C4 | C5 | C6 | N7 | 53.5° | 56.3° |
| C4 | C5 | C6 | H61 | 71.8° | 63.2° |
| C4 | C5 | C6 | H62A | 178.7° | 175.9° |
| H41 | C4 | C5 | C6 | 69.3° | 59.9° |
| H41 | C4 | C5 | H51 | 56.0° | 60.1° |
| H41 | C4 | C5 | H52 | 165.5° | 179.8° |
| H42 | C4 | C5 | C6 | 178.7° | 179.5° |
| H42 | C4 | C5 | H51 | 53.5° | 59.5° |
| H42 | C4 | C5 | H52 | 56.0° | 60.3° |
| C6 | C5 | H51 | H52 | 117.7° | 119.8° |
| C5 | C6 | N7 | H61 | 125.3° | 119.3° |
| C5 | C6 | N7 | H62A | 125.3° | 118.8° |
| C5 | C6 | H61 | H62A | 118.7° | 120.2° |
| C5 | C6 | N7 | C8 | 118.9° | 123.6° |
| H51 | C5 | C6 | N7 | 178.7° | 176.3° |
| H51 | C5 | C6 | H61 | 53.5° | 56.9° |
| H51 | C5 | C6 | H62A | 56.0° | 64.0° |
| H52 | C5 | C6 | N7 | 71.8° | 63.9° |
| H52 | C5 | C6 | H61 | 163.0° | 176.6° |
| H52 | C5 | C6 | H62A | 53.5° | 55.7° |
| N7 | C6 | H61 | H62A | 118.6° | 121.9° |
| C6 | N7 | C8 | C9 | 0.7° | 18.3° |
| C6 | N7 | C8 | O3 | 179.6° | 157.5° |
| H61 | C6 | N7 | C8 | 115.8° | 117.1° |
| H62A | C6 | N7 | C8 | 6.4° | 4.8° |
| C9 | C8 | N7 | O3 | 179.7° | 175.9° |
| C8 | C9 | C10 | O4 | 178.1° | 177.7° |
| C8 | C9 | C10 | C11 | 35.5° | 147.9° |
| C8 | C9 | C10 | O5 | 86.2° | 85.1° |
| C8 | C9 | C10 | O6 | 161.5° | 33.5° |
| N7 | C8 | C9 | C10 | 88.6° | 154.8° |
| N7 | C8 | C9 | O4 | 89.4° | 27.5° |
| O3 | C8 | C9 | C10 | 91.0° | 21.0° |
| O3 | C8 | C9 | O4 | 90.9° | 156.7° |
| C9 | C10 | C11 | O5 | 115.9° | 124.2° |
| C9 | C10 | C11 | O6 | 125.1° | 114.5° |
| C9 | C10 | O5 | O6 | 116.9° | 117.2° |
| C9 | C10 | C11 | C12 | 158.5° | 103.1° |
| C9 | C10 | C11 | C35 | 81.2° | 130.0° |
| C9 | C10 | C11 | H11 | 37.9° | 13.3° |
| C9 | C10 | O5 | C14 | 172.9° | 152.4° |
| C9 | C10 | O6 | HO6 | 179.9° | 59.5° |
| O4 | C9 | C10 | C11 | 146.4° | 34.4° |
| O4 | C9 | C10 | O5 | 91.9° | 92.6° |
| O4 | C9 | C10 | O6 | 20.4° | 148.8° |
| C11 | C10 | O5 | O6 | 123.4° | 120.0° |
| C10 | C11 | C12 | C35 | 121.7° | 125.7° |
| C10 | C11 | C12 | H11 | 119.2° | 116.3° |
| C10 | C11 | C35 | H11 | 119.2° | 117.1° |
| C10 | C11 | C12 | C13 | 47.1° | 63.1° |
| C10 | C11 | C12 | H121 | 78.1° | 177.8° |
| C10 | C11 | C12 | H122 | 172.4° | 57.2° |
| C11 | C10 | O5 | C14 | 53.2° | 29.6° |
| C10 | C11 | C35 | H351 | 180.0° | 180.0° |
| C10 | C11 | C35 | H352 | 54.8° | 60.0° |
| C10 | C11 | C35 | H353 | 54.7° | 60.0° |
| C11 | C10 | O6 | HO6 | 55.4° | 174.8° |
| O5 | C10 | C11 | C12 | 42.6° | 21.1° |
| O5 | C10 | C11 | C35 | 162.9° | 105.8° |
| O5 | C10 | C11 | H11 | 78.0° | 137.5° |
| C10 | O5 | C14 | C13 | 61.0° | 34.1° |
| C10 | O5 | C14 | C15 | 166.6° | 158.3° |
| C10 | O5 | C14 | H14 | 52.8° | 86.4° |
| O5 | C10 | O6 | HO6 | 68.4° | 60.0° |
| O6 | C10 | C11 | C12 | 76.4° | 142.4° |
| O6 | C10 | C11 | C35 | 44.0° | 15.5° |
| O6 | C10 | C11 | H11 | 163.0° | 101.2° |
| O6 | C10 | O5 | C14 | 70.2° | 90.3° |
| C12 | C11 | C35 | H11 | 120.6° | 118.3° |
| C11 | C12 | C13 | H121 | 125.3° | 119.3° |
| C11 | C12 | C13 | H122 | 125.3° | 120.4° |
| C11 | C12 | H121 | H122 | 116.8° | 122.2° |
| C11 | C12 | C13 | C14 | 57.6° | 58.8° |
| C11 | C12 | C13 | O7 | 176.1° | 67.6° |
| C11 | C12 | C13 | H13 | 63.4° | 175.0° |
| C12 | C11 | C35 | H351 | 59.7° | 55.4° |
| C12 | C11 | C35 | H352 | 65.5° | 64.6° |
| C12 | C11 | C35 | H353 | 175.0° | 175.4° |
| C35 | C11 | C12 | C13 | 168.8° | 62.6° |
| C35 | C11 | C12 | H121 | 43.6° | 56.5° |
| C35 | C11 | C12 | H122 | 65.9° | 177.1° |
| C11 | C35 | H351 | H352 | 125.2° | 120.0° |
| C11 | C35 | H351 | H353 | 125.3° | 120.0° |
| C11 | C35 | H352 | H353 | 117.5° | 119.9° |
| H11 | C11 | C12 | C13 | 72.1° | 179.4° |
| H11 | C11 | C12 | H121 | 162.6° | 61.5° |
| H11 | C11 | C12 | H122 | 53.2° | 59.1° |
| H11 | C11 | C35 | H351 | 60.9° | 62.9° |
| H11 | C11 | C35 | H352 | 173.9° | 177.1° |
| H11 | C11 | C35 | H353 | 64.5° | 57.1° |
| C13 | C12 | H121 | H122 | 116.8° | 121.8° |
| C12 | C13 | C14 | O7 | 119.4° | 127.5° |
| C12 | C13 | C14 | H13 | 120.0° | 116.3° |
| C12 | C13 | O7 | H13 | 120.0° | 118.1° |
| C12 | C13 | C14 | C15 | 175.8° | 112.1° |
| C12 | C13 | C14 | O5 | 60.4° | 13.2° |
| C12 | C13 | C14 | H14 | 64.0° | 134.9° |
| C12 | C13 | O7 | C43 | 89.2° | 90.1° |
| H121 | C12 | C13 | C14 | 67.7° | 178.1° |
| H121 | C12 | C13 | O7 | 50.8° | 51.8° |
| H121 | C12 | C13 | H13 | 171.4° | 65.7° |
| H122 | C12 | C13 | C14 | 177.1° | 61.7° |
| H122 | C12 | C13 | O7 | 58.6° | 172.0° |
| H122 | C12 | C13 | H13 | 61.9° | 54.6° |
| C14 | C13 | O7 | H13 | 120.9° | 116.8° |
| C13 | C14 | C15 | O5 | 123.8° | 128.8° |
| C13 | C14 | C15 | H14 | 111.8° | 113.8° |
| C13 | C14 | O5 | H14 | 113.8° | 120.5° |
| C13 | C14 | C15 | C16 | 43.1° | 170.8° |
| C13 | C14 | C15 | O8 | 80.8° | 68.6° |
| C13 | C14 | C15 | H15 | 159.8° | 50.9° |
| C14 | C13 | O7 | C43 | 151.7° | 144.8° |
| O7 | C13 | C14 | C15 | 56.3° | 120.4° |
| O7 | C13 | C14 | O5 | 179.8° | 114.3° |
| O7 | C13 | C14 | H14 | 55.4° | 7.4° |
| C13 | O7 | C43 | H431 | 180.0° | 180.0° |
| C13 | O7 | C43 | H432 | 54.8° | 60.1° |
| C13 | O7 | C43 | H433 | 54.8° | 60.0° |
| H13 | C13 | C14 | C15 | 64.2° | 4.2° |
| H13 | C13 | C14 | O5 | 59.6° | 129.5° |
| H13 | C13 | C14 | H14 | 176.0° | 108.8° |
| H13 | C13 | O7 | C43 | 30.7° | 28.0° |
| C15 | C14 | O5 | H14 | 113.8° | 115.3° |
| C14 | C15 | C16 | O8 | 119.9° | 119.3° |
| C14 | C15 | C16 | H15 | 121.0° | 119.1° |
| C14 | C15 | O8 | H15 | 121.1° | 119.1° |
| C14 | C15 | C16 | C17 | 179.9° | 161.9° |
| C14 | C15 | C16 | H161 | 54.9° | 77.3° |
| C14 | C15 | C16 | H162 | 54.6° | 41.5° |
| C14 | C15 | O8 | C44 | 79.3° | 125.8° |
| O5 | C14 | C15 | C16 | 80.7° | 60.4° |
| O5 | C14 | C15 | O8 | 155.4° | 60.2° |
| O5 | C14 | C15 | H15 | 36.0° | 179.7° |
| H14 | C14 | C15 | C16 | 154.9° | 57.0° |
| H14 | C14 | C15 | O8 | 31.0° | 177.6° |
| H14 | C14 | C15 | H15 | 88.4° | 62.8° |
| C16 | C15 | O8 | H15 | 116.6° | 122.0° |
| C15 | C16 | C17 | H161 | 125.2° | 120.6° |
| C15 | C16 | C17 | H162 | 125.3° | 120.1° |
| C15 | C16 | H161 | H162 | 115.2° | 118.8° |
| C15 | C16 | C17 | C18 | 81.1° | 149.5° |
| C15 | C16 | C17 | C36 | 44.6° | 88.3° |
| C15 | C16 | C17 | H17 | 165.0° | 30.2° |
| C16 | C15 | O8 | C44 | 158.4° | 115.3° |
| O8 | C15 | C16 | C17 | 60.2° | 42.6° |
| O8 | C15 | C16 | H161 | 65.1° | 163.4° |
| O8 | C15 | C16 | H162 | 174.5° | 77.8° |
| C15 | O8 | C44 | H441 | 179.9° | 175.0° |
| C15 | O8 | C44 | H442 | 54.7° | 55.0° |
| C15 | O8 | C44 | H443 | 54.8° | 65.0° |
| H15 | C15 | C16 | C17 | 58.9° | 79.1° |
| H15 | C15 | C16 | H161 | 175.8° | 41.7° |
| H15 | C15 | C16 | H162 | 66.4° | 160.6° |
| H15 | C15 | O8 | C44 | 41.8° | 6.6° |
| C17 | C16 | H161 | H162 | 115.2° | 119.7° |
| C16 | C17 | C18 | C36 | 125.7° | 120.7° |
| C16 | C17 | C18 | H17 | 113.9° | 118.6° |
| C16 | C17 | C36 | H17 | 115.0° | 118.3° |
| C16 | C17 | C18 | C19 | 83.2° | 140.4° |
| C16 | C17 | C18 | H18 | 151.5° | 98.8° |
| C16 | C17 | C18 | H182 | 42.1° | 19.7° |
| C16 | C17 | C36 | H361 | 180.0° | 179.3° |
| C16 | C17 | C36 | H362 | 54.7° | 59.4° |
| C16 | C17 | C36 | H363 | 54.7° | 60.7° |
| H161 | C16 | C17 | C18 | 44.1° | 28.9° |
| H161 | C16 | C17 | C36 | 169.9° | 151.1° |
| H161 | C16 | C17 | H17 | 69.7° | 90.3° |
| H162 | C16 | C17 | C18 | 153.6° | 90.5° |
| H162 | C16 | C17 | C36 | 80.6° | 31.7° |
| H162 | C16 | C17 | H17 | 39.8° | 150.3° |
| C18 | C17 | C36 | H17 | 115.0° | 121.0° |
| C17 | C18 | C19 | H18 | 125.3° | 121.3° |
| C17 | C18 | C19 | H182 | 125.2° | 121.6° |
| C17 | C18 | H18 | H182 | 118.2° | 119.3° |
| C17 | C18 | C19 | C20 | 95.8° | 79.4° |
| C17 | C18 | C19 | C37 | 81.8° | 102.0° |
| C18 | C17 | C36 | H361 | 50.0° | 60.0° |
| C18 | C17 | C36 | H362 | 175.3° | 179.9° |
| C18 | C17 | C36 | H363 | 75.3° | 60.0° |
| C36 | C17 | C18 | C19 | 151.1° | 19.7° |
| C36 | C17 | C18 | H18 | 25.8° | 140.4° |
| C36 | C17 | C18 | H182 | 83.6° | 101.0° |
| C17 | C36 | H361 | H362 | 125.3° | 120.0° |
| C17 | C36 | H361 | H363 | 125.2° | 120.0° |
| C17 | C36 | H362 | H363 | 118.1° | 120.1° |
| H17 | C17 | C18 | C19 | 30.7° | 101.0° |
| H17 | C17 | C18 | H18 | 94.6° | 19.8° |
| H17 | C17 | C18 | H182 | 155.9° | 138.3° |
| H17 | C17 | C36 | H361 | 65.0° | 61.0° |
| H17 | C17 | C36 | H362 | 60.3° | 58.9° |
| H17 | C17 | C36 | H363 | 169.7° | 179.0° |
| C19 | C18 | H18 | H182 | 118.2° | 116.8° |
| C18 | C19 | C20 | C37 | 177.4° | 178.6° |
| C18 | C19 | C20 | C21 | 169.4° | 179.5° |
| C18 | C19 | C20 | H20 | 10.7° | 3.6° |
| C18 | C19 | C37 | H371 | 180.0° | 173.1° |
| C18 | C19 | C37 | H372 | 54.7° | 53.1° |
| C18 | C19 | C37 | H373 | 54.8° | 66.8° |
| H18 | C18 | C19 | C20 | 139.0° | 159.3° |
| H18 | C18 | C19 | C37 | 43.5° | 19.3° |
| H182 | C18 | C19 | C20 | 29.5° | 42.3° |
| H182 | C18 | C19 | C37 | 153.0° | 136.4° |
| C19 | C20 | C21 | H20 | 180.0° | 176.9° |
| C19 | C20 | C21 | C22 | 95.0° | 176.3° |
| C19 | C20 | C21 | C38 | 143.4° | 58.2° |
| C19 | C20 | C21 | H21 | 23.6° | 64.4° |
| C20 | C19 | C37 | H371 | 2.5° | 5.4° |
| C20 | C19 | C37 | H372 | 122.8° | 125.5° |
| C20 | C19 | C37 | H373 | 127.7° | 114.6° |
| C37 | C19 | C20 | C21 | 8.1° | 2.0° |
| C37 | C19 | C20 | H20 | 171.9° | 175.0° |
| C19 | C37 | H371 | H372 | 125.3° | 120.1° |
| C19 | C37 | H371 | H373 | 125.2° | 120.0° |
| C19 | C37 | H372 | H373 | 115.4° | 120.0° |
| C20 | C21 | C22 | C38 | 120.3° | 120.8° |
| C20 | C21 | C22 | H21 | 119.9° | 120.1° |
| C20 | C21 | C38 | H21 | 120.0° | 122.6° |
| C20 | C21 | C22 | C23 | 104.5° | 55.1° |
| C20 | C21 | C22 | O9 | 76.1° | 124.8° |
| C20 | C21 | C38 | C39 | 171.3° | 172.8° |
| C20 | C21 | C38 | H381 | 46.0° | 67.2° |
| C20 | C21 | C38 | H382 | 63.4° | 52.7° |
| H20 | C20 | C21 | C22 | 85.0° | 6.9° |
| H20 | C20 | C21 | C38 | 36.5° | 125.0° |
| H20 | C20 | C21 | H21 | 156.4° | 112.5° |
| C22 | C21 | C38 | H21 | 118.6° | 118.4° |
| C21 | C22 | C23 | O9 | 179.5° | 179.9° |
| C21 | C22 | C23 | C24 | 165.9° | 156.0° |
| C21 | C22 | C23 | H231 | 40.7° | 85.8° |
| C21 | C22 | C23 | H232 | 68.9° | 31.9° |
| C22 | C21 | C38 | C39 | 67.2° | 68.3° |
| C22 | C21 | C38 | H381 | 167.5° | 51.7° |
| C22 | C21 | C38 | H382 | 58.0° | 171.7° |
| C38 | C21 | C22 | C23 | 135.2° | 175.9° |
| C38 | C21 | C22 | O9 | 44.2° | 3.9° |
| C21 | C38 | C39 | H381 | 125.3° | 120.0° |
| C21 | C38 | C39 | H382 | 125.3° | 120.0° |
| C21 | C38 | H381 | H382 | 116.2° | 120.0° |
| C21 | C38 | C39 | H391 | 180.0° | 174.7° |
| C21 | C38 | C39 | H392 | 54.8° | 65.3° |
| C21 | C38 | C39 | H393 | 54.8° | 54.8° |
| H21 | C21 | C22 | C23 | 15.5° | 64.9° |
| H21 | C21 | C22 | O9 | 164.0° | 115.2° |
| H21 | C21 | C38 | C39 | 51.4° | 50.2° |
| H21 | C21 | C38 | H381 | 73.9° | 170.2° |
| H21 | C21 | C38 | H382 | 176.6° | 69.9° |
| C22 | C23 | C24 | H231 | 125.2° | 117.9° |
| C22 | C23 | C24 | H232 | 125.2° | 123.6° |
| C22 | C23 | H231 | H232 | 116.8° | 119.5° |
| C22 | C23 | C24 | C25 | 72.6° | 60.9° |
| C22 | C23 | C24 | O10 | 167.2° | 177.2° |
| C22 | C23 | C24 | H24 | 45.7° | 59.6° |
| O9 | C22 | C23 | C24 | 14.6° | 23.9° |
| O9 | C22 | C23 | H231 | 139.8° | 94.3° |
| O9 | C22 | C23 | H232 | 110.6° | 148.0° |
| C24 | C23 | H231 | H232 | 116.9° | 120.8° |
| C23 | C24 | C25 | O10 | 117.9° | 121.5° |
| C23 | C24 | C25 | H24 | 120.6° | 119.3° |
| C23 | C24 | O10 | H24 | 120.6° | 117.2° |
| C23 | C24 | C25 | C26 | 176.0° | 179.5° |
| C23 | C24 | C25 | C41 | 62.2° | 60.4° |
| C23 | C24 | C25 | H25 | 57.2° | 59.0° |
| C23 | C24 | O10 | HO10 | 180.0° | 57.2° |
| H231 | C23 | C24 | C25 | 52.6° | 178.8° |
| H231 | C23 | C24 | O10 | 67.6° | 59.3° |
| H231 | C23 | C24 | H24 | 171.0° | 58.3° |
| H232 | C23 | C24 | C25 | 162.2° | 62.7° |
| H232 | C23 | C24 | O10 | 42.0° | 59.2° |
| H232 | C23 | C24 | H24 | 79.5° | 176.8° |
| C25 | C24 | O10 | H24 | 118.4° | 119.9° |
| C24 | C25 | C26 | C41 | 122.1° | 120.9° |
| C24 | C25 | C26 | H25 | 118.4° | 120.9° |
| C24 | C25 | C41 | H25 | 118.4° | 120.0° |
| C24 | C25 | C26 | C27 | 59.5° | 65.6° |
| C24 | C25 | C26 | O1 | 179.0° | 175.3° |
| C24 | C25 | C26 | H26 | 61.1° | 54.6° |
| C24 | C25 | C41 | H411 | 180.0° | 58.3° |
| C24 | C25 | C41 | H412 | 54.8° | 61.7° |
| C24 | C25 | C41 | H413 | 54.7° | 178.3° |
| C25 | C24 | O10 | HO10 | 59.0° | 179.9° |
| O10 | C24 | C25 | C26 | 66.1° | 59.0° |
| O10 | C24 | C25 | C41 | 55.7° | 61.2° |
| O10 | C24 | C25 | H25 | 175.2° | 179.5° |
| H24 | C24 | C25 | C26 | 55.4° | 60.1° |
| H24 | C24 | C25 | C41 | 177.2° | 179.7° |
| H24 | C24 | C25 | H25 | 63.4° | 60.3° |
| H24 | C24 | O10 | HO10 | 59.4° | 60.0° |
| C26 | C25 | C41 | H25 | 118.8° | 118.4° |
| C25 | C26 | C27 | O1 | 122.4° | 120.4° |
| C25 | C26 | C27 | H26 | 117.6° | 120.5° |
| C25 | C26 | O1 | H26 | 117.6° | 120.8° |
| C25 | C26 | C27 | C28 | 123.1° | 119.7° |
| C25 | C26 | C27 | C42 | 59.4° | 60.4° |
| C26 | C25 | C41 | H411 | 57.3° | 180.0° |
| C26 | C25 | C41 | H412 | 177.5° | 59.9° |
| C26 | C25 | C41 | H413 | 68.0° | 60.0° |
| C41 | C25 | C26 | C27 | 178.4° | 173.5° |
| C41 | C25 | C26 | O1 | 58.8° | 54.4° |
| C41 | C25 | C26 | H26 | 61.1° | 66.3° |
| C25 | C41 | H411 | H412 | 125.2° | 120.0° |
| C25 | C41 | H411 | H413 | 125.3° | 120.0° |
| C25 | C41 | H412 | H413 | 117.8° | 120.0° |
| H25 | C25 | C26 | C27 | 58.9° | 55.3° |
| H25 | C25 | C26 | O1 | 60.7° | 63.8° |
| H25 | C25 | C26 | H26 | 179.4° | 175.5° |
| H25 | C25 | C41 | H411 | 61.5° | 61.7° |
| H25 | C25 | C41 | H412 | 63.7° | 178.3° |
| H25 | C25 | C41 | H413 | 173.2° | 58.4° |
| C27 | C26 | O1 | H26 | 120.6° | 118.8° |
| C26 | C27 | C28 | C42 | 177.5° | 179.9° |
| C26 | C27 | C28 | C29 | 171.9° | 172.2° |
| C26 | C27 | C28 | H28 | 8.2° | 7.8° |
| C26 | C27 | C42 | H421 | 180.0° | 174.4° |
| C26 | C27 | C42 | H422 | 54.8° | 54.4° |
| C26 | C27 | C42 | H423 | 54.7° | 65.6° |
| O1 | C26 | C27 | C28 | 114.5° | 119.9° |
| O1 | C26 | C27 | C42 | 63.0° | 60.0° |
| H26 | C26 | C27 | C28 | 5.4° | 0.8° |
| H26 | C26 | C27 | C42 | 177.0° | 179.1° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 147.8° | 126.8° |
| C27 | C28 | C29 | C34 | 89.9° | 113.2° |
| C27 | C28 | C29 | H29 | 32.3° | 6.9° |
| C28 | C27 | C42 | H421 | 2.6° | 5.7° |
| C28 | C27 | C42 | H422 | 127.8° | 125.7° |
| C28 | C27 | C42 | H423 | 122.7° | 114.3° |
| C42 | C27 | C28 | C29 | 10.7° | 7.7° |
| C42 | C27 | C28 | H28 | 169.3° | 172.3° |
| C27 | C42 | H421 | H422 | 125.3° | 119.9° |
| C27 | C42 | H421 | H423 | 125.2° | 120.1° |
| C27 | C42 | H422 | H423 | 113.9° | 120.0° |
| C28 | C29 | C30 | C34 | 123.1° | 120.1° |
| C28 | C29 | C30 | H29 | 114.5° | 120.0° |
| C28 | C29 | C34 | H29 | 115.3° | 120.0° |
| C28 | C29 | C30 | C31 | 179.8° | 179.9° |
| C28 | C29 | C30 | H301 | 54.5° | 60.0° |
| C28 | C29 | C30 | H302 | 54.9° | 60.0° |
| C28 | C29 | C34 | C33 | 175.5° | 180.0° |
| C28 | C29 | C34 | H341 | 59.2° | 60.0° |
| C28 | C29 | C34 | H342 | 50.3° | 60.0° |
| H28 | C28 | C29 | C30 | 32.2° | 53.2° |
| H28 | C28 | C29 | C34 | 90.1° | 66.8° |
| H28 | C28 | C29 | H29 | 147.7° | 173.2° |
| C30 | C29 | C34 | H29 | 116.5° | 120.0° |
| C29 | C30 | C31 | H301 | 125.2° | 120.0° |
| C29 | C30 | C31 | H302 | 125.3° | 120.1° |
| C29 | C30 | H301 | H302 | 116.2° | 120.0° |
| C29 | C30 | C31 | C32 | 55.4° | 60.0° |
| C29 | C30 | C31 | O11 | 171.6° | 180.0° |
| C29 | C30 | C31 | H31 | 66.6° | 59.9° |
| C30 | C29 | C34 | C33 | 56.2° | 60.0° |
| C30 | C29 | C34 | H341 | 69.0° | 60.0° |
| C30 | C29 | C34 | H342 | 178.5° | 180.0° |
| C34 | C29 | C30 | C31 | 57.1° | 60.0° |
| C34 | C29 | C30 | H301 | 177.6° | 180.0° |
| C34 | C29 | C30 | H302 | 68.2° | 60.0° |
| C29 | C34 | C33 | C32 | 56.4° | 60.0° |
| C29 | C34 | C33 | H341 | 125.3° | 120.0° |
| C29 | C34 | C33 | H342 | 125.2° | 120.0° |
| C29 | C34 | C33 | H331 | 68.9° | 180.0° |
| C29 | C34 | C33 | H332 | 178.3° | 59.9° |
| C29 | C34 | H341 | H342 | 116.9° | 120.0° |
| H29 | C29 | C30 | C31 | 65.2° | 60.0° |
| H29 | C29 | C30 | H301 | 60.0° | 60.0° |
| H29 | C29 | C30 | H302 | 169.5° | 180.0° |
| H29 | C29 | C34 | C33 | 60.2° | 59.9° |
| H29 | C29 | C34 | H341 | 174.5° | 180.0° |
| H29 | C29 | C34 | H342 | 65.0° | 60.0° |
| C31 | C30 | H301 | H302 | 116.3° | 120.0° |
| C30 | C31 | C32 | O11 | 119.3° | 120.0° |
| C30 | C31 | C32 | H31 | 119.0° | 120.0° |
| C30 | C31 | O11 | H31 | 119.0° | 120.1° |
| C30 | C31 | C32 | C33 | 50.2° | 60.0° |
| C30 | C31 | C32 | O12 | 165.6° | 180.0° |
| C30 | C31 | C32 | H32 | 71.9° | 60.0° |
| C30 | C31 | O11 | C45 | 69.4° | 90.0° |
| H301 | C30 | C31 | C32 | 179.4° | 180.0° |
| H301 | C30 | C31 | O11 | 63.2° | 60.0° |
| H301 | C30 | C31 | H31 | 58.6° | 60.0° |
| H302 | C30 | C31 | C32 | 69.9° | 60.0° |
| H302 | C30 | C31 | O11 | 46.4° | 59.9° |
| H302 | C30 | C31 | H31 | 168.2° | 180.0° |
| C32 | C31 | O11 | H31 | 121.8° | 119.9° |
| C31 | C32 | C33 | O12 | 118.8° | 120.0° |
| C31 | C32 | C33 | H32 | 118.9° | 120.1° |
| C31 | C32 | O12 | H32 | 118.9° | 120.0° |
| C31 | C32 | C33 | C34 | 52.0° | 60.0° |
| C31 | C32 | C33 | H331 | 73.2° | 180.0° |
| C31 | C32 | C33 | H332 | 177.3° | 60.0° |
| C32 | C31 | O11 | C45 | 171.3° | 150.0° |
| C31 | C32 | O12 | C58 | 120.4° | 154.7° |
| O11 | C31 | C32 | C33 | 169.5° | 180.0° |
| O11 | C31 | C32 | O12 | 75.1° | 60.0° |
| O11 | C31 | C32 | H32 | 47.5° | 60.0° |
| C31 | O11 | C45 | H451 | 180.0° | 180.0° |
| C31 | O11 | C45 | H452 | 54.7° | 60.0° |
| C31 | O11 | C45 | H453 | 54.7° | 60.0° |
| H31 | C31 | C32 | C33 | 68.8° | 60.0° |
| H31 | C31 | C32 | O12 | 46.6° | 60.0° |
| H31 | C31 | C32 | H32 | 169.2° | 180.0° |
| H31 | C31 | O11 | C45 | 49.5° | 30.0° |
| C33 | C32 | O12 | H32 | 121.8° | 119.9° |
| C32 | C33 | C34 | H331 | 125.3° | 120.0° |
| C32 | C33 | C34 | H332 | 125.3° | 119.9° |
| C32 | C33 | H331 | H332 | 116.7° | 120.0° |
| C32 | C33 | C34 | H341 | 68.9° | 60.0° |
| C32 | C33 | C34 | H342 | 178.4° | 180.0° |
| C33 | C32 | O12 | C58 | 120.3° | 85.3° |
| O12 | C32 | C33 | C34 | 170.8° | 180.0° |
| O12 | C32 | C33 | H331 | 45.6° | 60.0° |
| O12 | C32 | C33 | H332 | 63.9° | 60.1° |
| C32 | O12 | C58 | C59 | 67.6° | 95.2° |
| C32 | O12 | C58 | C60 | 116.5° | 85.1° |
| H32 | C32 | C33 | C34 | 66.9° | 60.1° |
| H32 | C32 | C33 | H331 | 167.9° | 59.9° |
| H32 | C32 | C33 | H332 | 58.4° | 180.0° |
| H32 | C32 | O12 | C58 | 1.5° | 34.6° |
| C34 | C33 | H331 | H332 | 116.6° | 120.0° |
| C33 | C34 | H341 | H342 | 116.9° | 120.0° |
| H331 | C33 | C34 | H341 | 165.9° | 60.0° |
| H331 | C33 | C34 | H342 | 56.4° | 60.0° |
| H332 | C33 | C34 | H341 | 56.4° | 179.9° |
| H332 | C33 | C34 | H342 | 53.1° | 60.0° |
| H351 | C35 | H352 | H353 | 117.4° | 120.1° |
| H361 | C36 | H362 | H363 | 118.1° | 120.0° |
| H371 | C37 | H372 | H373 | 115.5° | 120.0° |
| C39 | C38 | H381 | H382 | 116.2° | 120.0° |
| C38 | C39 | H391 | H392 | 125.2° | 120.0° |
| C38 | C39 | H391 | H393 | 125.2° | 119.9° |
| C38 | C39 | H392 | H393 | 116.2° | 120.0° |
| H381 | C38 | C39 | H391 | 54.7° | 65.2° |
| H381 | C38 | C39 | H392 | 179.9° | 54.7° |
| H381 | C38 | C39 | H393 | 70.5° | 174.8° |
| H382 | C38 | C39 | H391 | 54.7° | 54.7° |
| H382 | C38 | C39 | H392 | 70.5° | 174.7° |
| H382 | C38 | C39 | H393 | 179.9° | 65.2° |
| H391 | C39 | H392 | H393 | 116.3° | 120.1° |
| H411 | C41 | H412 | H413 | 117.9° | 119.9° |
| H421 | C42 | H422 | H423 | 113.8° | 120.1° |
| O7 | C43 | H431 | H432 | 125.2° | 120.0° |
| O7 | C43 | H431 | H433 | 125.3° | 120.0° |
| O7 | C43 | H432 | H433 | 117.3° | 120.0° |
| H431 | C43 | H432 | H433 | 117.3° | 120.0° |
| O8 | C44 | H441 | H442 | 125.3° | 120.0° |
| O8 | C44 | H441 | H443 | 125.2° | 120.0° |
| O8 | C44 | H442 | H443 | 118.8° | 120.0° |
| H441 | C44 | H442 | H443 | 118.7° | 120.0° |
| O11 | C45 | H451 | H452 | 125.3° | 120.0° |
| O11 | C45 | H451 | H453 | 125.3° | 120.1° |
| O11 | C45 | H452 | H453 | 115.0° | 120.0° |
| H451 | C45 | H452 | H453 | 115.0° | 119.9° |
| C59 | C58 | C60 | O12 | 175.8° | 179.7° |
| C58 | C59 | C62 | H59 | 180.0° | 180.0° |
| C59 | C58 | C60 | C61 | 0.3° | 0.5° |
| C59 | C58 | C60 | H60 | 179.8° | 179.6° |
| C58 | C59 | C62 | C63 | 0.3° | 0.1° |
| C58 | C59 | C62 | H62 | 179.7° | 180.0° |
| C60 | C58 | C59 | C62 | 0.0° | 0.3° |
| C60 | C58 | C59 | H59 | 180.0° | 179.8° |
| C58 | C60 | C61 | H60 | 180.0° | 179.9° |
| C58 | C60 | C61 | C63 | 0.2° | 0.5° |
| C58 | C60 | C61 | C64 | 178.1° | 179.8° |
| O12 | C58 | C59 | C62 | 175.7° | 180.0° |
| O12 | C58 | C59 | H59 | 4.3° | 0.0° |
| O12 | C58 | C60 | C61 | 175.5° | 179.8° |
| O12 | C58 | C60 | H60 | 4.5° | 0.1° |
| C59 | C62 | C63 | C61 | 0.3° | 0.1° |
| C59 | C62 | C63 | H62 | 180.0° | 179.9° |
| C59 | C62 | C63 | N65 | 177.5° | 180.0° |
| H59 | C59 | C62 | C63 | 179.7° | 180.0° |
| H59 | C59 | C62 | H62 | 0.3° | 0.1° |
| C60 | C61 | C63 | C64 | 178.6° | 179.8° |
| C60 | C61 | C63 | C62 | 0.1° | 0.3° |
| C60 | C61 | C63 | N65 | 178.2° | 179.8° |
| C60 | C61 | C64 | C66 | 177.9° | 179.8° |
| C60 | C61 | C64 | H64 | 2.1° | 0.2° |
| H60 | C60 | C61 | C63 | 179.8° | 179.6° |
| H60 | C60 | C61 | C64 | 1.9° | 0.1° |
| C61 | C63 | C62 | N65 | 177.8° | 179.9° |
| C61 | C63 | C62 | H62 | 179.7° | 180.0° |
| C63 | C61 | C64 | C66 | 0.4° | 0.0° |
| C63 | C61 | C64 | H64 | 179.6° | 180.0° |
| C61 | C63 | N65 | C66 | 0.2° | 0.0° |
| C61 | C63 | N65 | C67 | 178.2° | 180.0° |
| C64 | C61 | C63 | C62 | 178.7° | 179.9° |
| C64 | C61 | C63 | N65 | 0.4° | 0.0° |
| C61 | C64 | C66 | H64 | 180.0° | 180.0° |
| C61 | C64 | C66 | N65 | 0.2° | 0.0° |
| C61 | C64 | C66 | H66 | 179.8° | 180.0° |
| C62 | C63 | N65 | C66 | 178.3° | 179.9° |
| C62 | C63 | N65 | C67 | 0.1° | 0.1° |
| H62 | C62 | C63 | N65 | 2.5° | 0.1° |
| C63 | N65 | C66 | C64 | 0.0° | 0.0° |
| C63 | N65 | C66 | C67 | 178.5° | 180.0° |
| C63 | N65 | C66 | H66 | 180.0° | 180.0° |
| C63 | N65 | C67 | C68 | 67.4° | 90.0° |
| C63 | N65 | C67 | H671 | 57.8° | 30.0° |
| C63 | N65 | C67 | H672 | 167.3° | 150.0° |
| C64 | C66 | N65 | H66 | 180.0° | 180.0° |
| C64 | C66 | N65 | C67 | 178.4° | 180.0° |
| H64 | C64 | C66 | N65 | 179.8° | 180.0° |
| H64 | C64 | C66 | H66 | 0.2° | 0.0° |
| C66 | N65 | C67 | C68 | 110.8° | 90.0° |
| C66 | N65 | C67 | H671 | 123.9° | 150.0° |
| C66 | N65 | C67 | H672 | 14.4° | 30.0° |
| C67 | N65 | C66 | H66 | 1.5° | 0.0° |
| N65 | C67 | C68 | H671 | 125.2° | 120.0° |
| N65 | C67 | C68 | H672 | 125.2° | 120.0° |
| N65 | C67 | H671 | H672 | 116.8° | 120.0° |
| N65 | C67 | C68 | H681 | 180.0° | 180.0° |
| N65 | C67 | C68 | H682 | 54.7° | 60.0° |
| N65 | C67 | C68 | H683 | 54.7° | 60.0° |
| C68 | C67 | H671 | H672 | 116.9° | 120.1° |
| C67 | C68 | H681 | H682 | 125.3° | 120.0° |
| C67 | C68 | H681 | H683 | 125.3° | 119.9° |
| C67 | C68 | H682 | H683 | 116.8° | 120.0° |
| H671 | C67 | C68 | H681 | 54.8° | 60.0° |
| H671 | C67 | C68 | H682 | 179.9° | 180.0° |
| H671 | C67 | C68 | H683 | 70.5° | 60.0° |
| H672 | C67 | C68 | H681 | 54.8° | 60.0° |
| H672 | C67 | C68 | H682 | 70.5° | 60.0° |
| H672 | C67 | C68 | H683 | 179.9° | 180.0° |
| H681 | C68 | H682 | H683 | 116.8° | 120.1° |
