587
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 | 1.38Å | |
| C1 | O2 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C2 | N7 | sing | 1.47Å | 1.46Å | |
| C2 | H2 | sing | 1.10Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | H31A | sing | 1.09Å | 1.12Å | |
| C3 | H32A | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.54Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | N7 | sing | 1.48Å | 1.44Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62A | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.49Å | 1.39Å | |
| C8 | N7 | sing | 1.34Å | 1.32Å | |
| C8 | O3 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | sing | 1.52Å | 1.53Å | |
| C9 | O4 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | O5 | sing | 1.38Å | 1.40Å | |
| C10 | O6 | sing | 1.45Å | 1.42Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C11 | C35 | sing | 1.52Å | 1.53Å | |
| C11 | H11 | sing | 1.11Å | 1.12Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C12 | H121 | sing | 1.10Å | 1.11Å | |
| C12 | H122 | sing | 1.10Å | 1.12Å | |
| C13 | C14 | sing | 1.52Å | 1.53Å | |
| C13 | O7 | sing | 1.42Å | 1.43Å | |
| C13 | H13 | sing | 1.11Å | 1.12Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C14 | O5 | sing | 1.38Å | 1.41Å | |
| C14 | H14 | sing | 1.12Å | 1.11Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | O8 | sing | 1.43Å | 1.43Å | |
| C15 | H15 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.10Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | C36 | sing | 1.53Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.11Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | O13 | sing | 1.43Å | 1.42Å | |
| C18 | H18 | sing | 1.10Å | 1.12Å | |
| C19 | C20 | doub | 1.30Å | 1.33Å | |
| C19 | C37 | sing | 1.51Å | 1.54Å | |
| C20 | C21 | sing | 1.50Å | 1.50Å | |
| C20 | H20 | sing | 1.10Å | 1.10Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | C38 | sing | 1.53Å | 1.54Å | |
| C21 | H21 | sing | 1.09Å | 1.11Å | |
| C22 | C23 | sing | 1.50Å | 1.53Å | |
| C22 | O9 | doub | 1.21Å | 1.24Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | H231 | sing | 1.10Å | 1.11Å | |
| C23 | H232 | sing | 1.08Å | 1.11Å | |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C24 | O10 | sing | 1.43Å | 1.43Å | |
| C24 | H24 | sing | 1.09Å | 1.12Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | C41 | sing | 1.53Å | 1.52Å | |
| C25 | H25 | sing | 1.09Å | 1.11Å | |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C26 | O1 | sing | 1.45Å | 1.43Å | |
| C26 | H26 | sing | 1.09Å | 1.12Å | |
| C27 | C28 | doub | 1.31Å | 1.33Å | |
| C27 | C42 | sing | 1.51Å | 1.51Å | |
| C28 | C29 | sing | 1.51Å | 1.50Å | |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | C34 | sing | 1.53Å | 1.53Å | |
| 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 | 1.54Å | |
| 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 | 1.45Å | |
| C32 | H32 | sing | 1.09Å | 1.11Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C33 | H331 | sing | 1.09Å | 1.11Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| C34 | H341 | sing | 1.09Å | 1.11Å | |
| C34 | H342 | sing | 1.09Å | 1.11Å | |
| C35 | H351 | sing | 1.09Å | 1.12Å | |
| C35 | H352 | sing | 1.09Å | 1.11Å | |
| C35 | H353 | sing | 1.09Å | 1.12Å | |
| C36 | H361 | sing | 1.09Å | 1.11Å | |
| C36 | H362 | sing | 1.09Å | 1.12Å | |
| C36 | H363 | sing | 1.09Å | 1.11Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C37 | H373 | sing | 1.09Å | 1.11Å | |
| C38 | C39 | sing | 1.53Å | 1.54Å | |
| C38 | H381 | sing | 1.09Å | 1.12Å | |
| C38 | H382 | sing | 1.09Å | 1.11Å | |
| 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 | 1.12Å | |
| C41 | H412 | sing | 1.09Å | 1.11Å | |
| C41 | H413 | sing | 1.09Å | 1.12Å | |
| C42 | H421 | sing | 1.09Å | 1.11Å | |
| C42 | H422 | sing | 1.09Å | 1.11Å | |
| C42 | H423 | sing | 1.09Å | 1.11Å | |
| C43 | O7 | sing | 1.43Å | 1.43Å | |
| C43 | H431 | sing | 1.09Å | 1.12Å | |
| C43 | H432 | sing | 1.09Å | 1.11Å | |
| C43 | H433 | sing | 1.09Å | 1.12Å | |
| C44 | O8 | sing | 1.43Å | 1.43Å | |
| C44 | H441 | sing | 1.09Å | 1.11Å | |
| 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 | 1.12Å | |
| C45 | H452 | sing | 1.09Å | 1.11Å | |
| C45 | H453 | sing | 1.09Å | 1.11Å | |
| C58 | C59 | doub | 1.39Å | 1.40Å | Aromatic |
| C58 | C60 | sing | 1.38Å | 1.39Å | Aromatic |
| C58 | O12 | sing | 1.36Å | 1.37Å | |
| 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 | 1.40Å | Aromatic |
| C61 | C64 | sing | 1.47Å | 1.38Å | Aromatic |
| C62 | C63 | doub | 1.39Å | 1.40Å | Aromatic |
| C62 | H62 | sing | 1.08Å | 1.10Å | |
| C63 | N65 | sing | 1.38Å | 1.46Å | Aromatic |
| C64 | C66 | doub | 1.34Å | 1.39Å | Aromatic |
| C64 | H64 | sing | 1.08Å | 1.10Å | |
| N65 | C66 | sing | 1.37Å | 1.65Å | Aromatic |
| N65 | C67 | sing | 1.46Å | 1.46Å | |
| C66 | H66 | sing | 1.08Å | 1.10Å | |
| C67 | H671 | sing | 1.09Å | 1.11Å | |
| C67 | H672 | sing | 1.09Å | 1.12Å | |
| C67 | H673 | sing | 1.09Å | 1.11Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 119.2° | 120.5° |
| C2 | C1 | O2 | 120.2° | 120.2° |
| C1 | C2 | C3 | 109.8° | 110.0° |
| C1 | C2 | N7 | 112.2° | 113.4° |
| C1 | C2 | H2 | 106.1° | 108.4° |
| O1 | C1 | O2 | 120.6° | 119.4° |
| C1 | O1 | C26 | 121.2° | 122.2° |
| C3 | C2 | N7 | 105.4° | 108.4° |
| C3 | C2 | H2 | 112.9° | 107.9° |
| C2 | C3 | C4 | 112.7° | 109.0° |
| C2 | C3 | H31A | 111.0° | 109.7° |
| C2 | C3 | H32A | 111.0° | 109.3° |
| N7 | C2 | H2 | 110.5° | 108.6° |
| C2 | N7 | C6 | 119.0° | 116.5° |
| C2 | N7 | C8 | 120.2° | 123.7° |
| C4 | C3 | H31A | 111.0° | 109.5° |
| C4 | C3 | H32A | 111.0° | 109.4° |
| C3 | C4 | C5 | 110.1° | 109.8° |
| C3 | C4 | H41 | 111.9° | 109.4° |
| C3 | C4 | H42 | 111.9° | 109.0° |
| H31A | C3 | H32A | 99.2° | 110.0° |
| C5 | C4 | H41 | 112.0° | 109.9° |
| C5 | C4 | H42 | 112.0° | 109.4° |
| C4 | C5 | C6 | 110.8° | 109.6° |
| C4 | C5 | H51 | 111.7° | 109.6° |
| C4 | C5 | H52 | 111.6° | 109.7° |
| H41 | C4 | H42 | 98.5° | 109.2° |
| C6 | C5 | H51 | 111.7° | 109.4° |
| C6 | C5 | H52 | 111.7° | 109.4° |
| C5 | C6 | N7 | 106.9° | 107.7° |
| C5 | C6 | H61 | 113.2° | 109.9° |
| C5 | C6 | H62A | 113.2° | 108.7° |
| H51 | C5 | H52 | 98.8° | 109.2° |
| N7 | C6 | H61 | 113.2° | 109.8° |
| N7 | C6 | H62A | 113.2° | 110.6° |
| C6 | N7 | C8 | 120.6° | 119.7° |
| H61 | C6 | H62A | 97.3° | 110.1° |
| C9 | C8 | N7 | 126.7° | 120.2° |
| C9 | C8 | O3 | 114.4° | 119.8° |
| C8 | C9 | C10 | 127.2° | 121.5° |
| C8 | C9 | O4 | 118.2° | 120.1° |
| N7 | C8 | O3 | 118.9° | 119.9° |
| C10 | C9 | O4 | 114.6° | 118.5° |
| C9 | C10 | C11 | 104.9° | 107.5° |
| C9 | C10 | O5 | 105.1° | 110.8° |
| C9 | C10 | O6 | 113.9° | 106.8° |
| C11 | C10 | O5 | 114.8° | 114.7° |
| C11 | C10 | O6 | 116.2° | 107.1° |
| C10 | C11 | C12 | 111.0° | 109.3° |
| C10 | C11 | C35 | 109.6° | 111.9° |
| C10 | C11 | H11 | 108.6° | 107.0° |
| O5 | C10 | O6 | 101.8° | 109.6° |
| C10 | O5 | C14 | 119.6° | 121.6° |
| C10 | O6 | HO6 | 113.9° | 106.8° |
| C12 | C11 | C35 | 110.0° | 114.1° |
| C12 | C11 | H11 | 108.2° | 107.3° |
| C11 | C12 | C13 | 112.3° | 105.7° |
| C11 | C12 | H121 | 111.1° | 110.3° |
| C11 | C12 | H122 | 111.2° | 110.4° |
| C35 | C11 | H11 | 109.4° | 106.9° |
| C11 | C35 | H351 | 109.7° | 109.5° |
| C11 | C35 | H352 | 112.2° | 109.5° |
| C11 | C35 | H353 | 112.2° | 109.5° |
| C13 | C12 | H121 | 111.2° | 110.5° |
| C13 | C12 | H122 | 111.2° | 110.7° |
| C12 | C13 | C14 | 108.9° | 109.4° |
| C12 | C13 | O7 | 107.2° | 114.0° |
| C12 | C13 | H13 | 112.4° | 107.6° |
| H121 | C12 | H122 | 99.2° | 109.3° |
| C14 | C13 | O7 | 112.8° | 111.9° |
| C14 | C13 | H13 | 106.9° | 107.2° |
| C13 | C14 | C15 | 118.5° | 108.9° |
| C13 | C14 | O5 | 109.3° | 116.1° |
| C13 | C14 | H14 | 102.0° | 106.4° |
| O7 | C13 | H13 | 108.6° | 106.4° |
| C13 | O7 | C43 | 116.0° | 106.8° |
| C15 | C14 | O5 | 105.2° | 110.5° |
| C15 | C14 | H14 | 106.4° | 105.3° |
| C14 | C15 | C16 | 110.1° | 108.2° |
| C14 | C15 | O8 | 107.4° | 108.7° |
| C14 | C15 | H15 | 111.8° | 108.8° |
| O5 | C14 | H14 | 116.1° | 109.1° |
| C16 | C15 | O8 | 113.3° | 111.3° |
| C16 | C15 | H15 | 105.7° | 109.8° |
| C15 | C16 | C17 | 116.2° | 111.7° |
| C15 | C16 | H161 | 109.8° | 108.6° |
| C15 | C16 | H162 | 109.8° | 109.7° |
| O8 | C15 | H15 | 108.5° | 110.0° |
| C15 | O8 | C44 | 109.4° | 106.8° |
| C17 | C16 | H161 | 109.8° | 108.6° |
| C17 | C16 | H162 | 109.8° | 109.7° |
| C16 | C17 | C18 | 110.9° | 109.2° |
| C16 | C17 | C36 | 109.5° | 109.5° |
| C16 | C17 | H17 | 109.1° | 109.3° |
| H161 | C16 | H162 | 100.3° | 108.5° |
| C18 | C17 | C36 | 111.1° | 111.2° |
| C18 | C17 | H17 | 107.4° | 108.5° |
| C17 | C18 | C19 | 108.9° | 112.4° |
| C17 | C18 | O13 | 112.3° | 110.3° |
| C17 | C18 | H18 | 108.1° | 108.8° |
| C36 | C17 | H17 | 108.8° | 109.1° |
| C17 | C36 | H361 | 109.5° | 109.4° |
| C17 | C36 | H362 | 112.2° | 109.5° |
| C17 | C36 | H363 | 112.2° | 109.4° |
| C19 | C18 | O13 | 109.8° | 108.8° |
| C19 | C18 | H18 | 110.7° | 108.5° |
| C18 | C19 | C20 | 117.9° | 119.3° |
| C18 | C19 | C37 | 119.6° | 118.1° |
| O13 | C18 | H18 | 107.1° | 107.9° |
| C18 | O13 | HO13 | 112.3° | 106.8° |
| C20 | C19 | C37 | 122.4° | 122.5° |
| C19 | C20 | C21 | 118.1° | 126.0° |
| C19 | C20 | H20 | 115.3° | 116.6° |
| C19 | C37 | H371 | 119.6° | 109.5° |
| C19 | C37 | H372 | 108.6° | 109.5° |
| C19 | C37 | H373 | 108.6° | 109.4° |
| C21 | C20 | H20 | 126.6° | 117.3° |
| C20 | C21 | C22 | 114.6° | 108.8° |
| C20 | C21 | C38 | 107.0° | 110.9° |
| C20 | C21 | H21 | 108.5° | 110.9° |
| C22 | C21 | C38 | 111.7° | 107.6° |
| C22 | C21 | H21 | 103.5° | 108.6° |
| C21 | C22 | C23 | 117.3° | 120.6° |
| C21 | C22 | O9 | 121.5° | 119.3° |
| C38 | C21 | H21 | 111.6° | 109.9° |
| C21 | C38 | C39 | 114.2° | 109.5° |
| C21 | C38 | H381 | 110.4° | 109.4° |
| C21 | C38 | H382 | 110.5° | 109.5° |
| C23 | C22 | O9 | 121.1° | 120.1° |
| C22 | C23 | C24 | 113.1° | 109.6° |
| C22 | C23 | H231 | 110.9° | 108.7° |
| C22 | C23 | H232 | 110.8° | 111.1° |
| C24 | C23 | H231 | 110.9° | 108.1° |
| C24 | C23 | H232 | 110.8° | 111.4° |
| C23 | C24 | C25 | 111.7° | 111.4° |
| C23 | C24 | O10 | 105.7° | 109.4° |
| C23 | C24 | H24 | 110.8° | 107.9° |
| H231 | C23 | H232 | 99.5° | 107.9° |
| C25 | C24 | O10 | 110.1° | 109.3° |
| C25 | C24 | H24 | 106.4° | 109.8° |
| C24 | C25 | C26 | 110.2° | 110.0° |
| C24 | C25 | C41 | 110.3° | 110.0° |
| C24 | C25 | H25 | 108.5° | 109.5° |
| O10 | C24 | H24 | 112.3° | 109.0° |
| C24 | O10 | HO10 | 105.6° | 106.9° |
| C26 | C25 | C41 | 109.7° | 108.4° |
| C26 | C25 | H25 | 109.1° | 109.3° |
| C25 | C26 | C27 | 110.1° | 109.6° |
| C25 | C26 | O1 | 112.1° | 109.7° |
| C25 | C26 | H26 | 105.8° | 109.6° |
| C41 | C25 | H25 | 109.0° | 109.5° |
| C25 | C41 | H411 | 110.3° | 109.5° |
| C25 | C41 | H412 | 111.9° | 109.4° |
| C25 | C41 | H413 | 111.8° | 109.5° |
| C27 | C26 | O1 | 104.5° | 108.5° |
| C27 | C26 | H26 | 113.2° | 110.0° |
| C26 | C27 | C28 | 117.4° | 120.1° |
| C26 | C27 | C42 | 118.7° | 120.0° |
| O1 | C26 | H26 | 111.3° | 109.4° |
| C28 | C27 | C42 | 124.0° | 120.0° |
| C27 | C28 | C29 | 126.3° | 120.0° |
| C27 | C28 | H28 | 110.2° | 120.0° |
| C27 | C42 | H421 | 118.7° | 109.5° |
| C27 | C42 | H422 | 108.9° | 109.5° |
| C27 | C42 | H423 | 108.9° | 109.5° |
| C29 | C28 | H28 | 123.5° | 120.0° |
| C28 | C29 | C30 | 105.9° | 109.5° |
| C28 | C29 | C34 | 113.3° | 109.5° |
| C28 | C29 | H29 | 108.7° | 109.5° |
| C30 | C29 | C34 | 107.4° | 109.4° |
| C30 | C29 | H29 | 114.4° | 109.5° |
| C29 | C30 | C31 | 115.5° | 109.5° |
| C29 | C30 | H301 | 110.1° | 109.5° |
| C29 | C30 | H302 | 110.0° | 109.5° |
| C34 | C29 | H29 | 107.3° | 109.5° |
| C29 | C34 | C33 | 113.7° | 109.4° |
| C29 | C34 | H341 | 110.7° | 109.5° |
| C29 | C34 | H342 | 110.7° | 109.4° |
| C31 | C30 | H301 | 109.9° | 109.5° |
| C31 | C30 | H302 | 110.0° | 109.4° |
| C30 | C31 | C32 | 109.9° | 109.5° |
| C30 | C31 | O11 | 108.3° | 109.5° |
| C30 | C31 | H31 | 110.0° | 109.4° |
| H301 | C30 | H302 | 100.2° | 109.5° |
| C32 | C31 | O11 | 109.3° | 109.4° |
| C32 | C31 | H31 | 108.9° | 109.5° |
| C31 | C32 | C33 | 109.8° | 109.4° |
| C31 | C32 | O12 | 110.2° | 109.5° |
| C31 | C32 | H32 | 108.5° | 109.5° |
| O11 | C31 | H31 | 110.5° | 109.5° |
| C31 | O11 | C45 | 109.9° | 106.8° |
| C33 | C32 | O12 | 108.9° | 109.5° |
| C33 | C32 | H32 | 109.9° | 109.5° |
| C32 | C33 | C34 | 113.0° | 109.5° |
| C32 | C33 | H331 | 110.9° | 109.5° |
| C32 | C33 | H332 | 110.9° | 109.5° |
| O12 | C32 | H32 | 109.4° | 109.5° |
| C32 | O12 | C58 | 113.6° | 106.8° |
| C34 | C33 | H331 | 111.0° | 109.4° |
| C34 | C33 | H332 | 111.0° | 109.5° |
| C33 | C34 | H341 | 110.7° | 109.4° |
| C33 | C34 | H342 | 110.6° | 109.5° |
| H331 | C33 | H332 | 99.4° | 109.5° |
| H341 | C34 | H342 | 99.6° | 109.5° |
| H351 | C35 | H352 | 112.1° | 109.5° |
| H351 | C35 | H353 | 112.1° | 109.4° |
| H352 | C35 | H353 | 98.2° | 109.4° |
| H361 | C36 | H362 | 112.2° | 109.5° |
| H361 | C36 | H363 | 112.2° | 109.5° |
| H362 | C36 | H363 | 98.2° | 109.5° |
| H371 | C37 | H372 | 108.5° | 109.5° |
| H371 | C37 | H373 | 108.6° | 109.5° |
| H372 | C37 | H373 | 101.5° | 109.5° |
| C39 | C38 | H381 | 110.5° | 109.5° |
| C39 | C38 | H382 | 110.5° | 109.4° |
| C38 | C39 | H391 | 114.2° | 109.5° |
| C38 | C39 | H392 | 110.4° | 109.4° |
| C38 | C39 | H393 | 110.4° | 109.4° |
| H381 | C38 | H382 | 99.8° | 109.4° |
| H391 | C39 | H392 | 110.5° | 109.4° |
| H391 | C39 | H393 | 110.5° | 109.5° |
| H392 | C39 | H393 | 99.9° | 109.5° |
| H411 | C41 | H412 | 111.9° | 109.5° |
| H411 | C41 | H413 | 111.8° | 109.5° |
| H412 | C41 | H413 | 98.6° | 109.4° |
| H421 | C42 | H422 | 108.9° | 109.4° |
| H421 | C42 | H423 | 108.9° | 109.5° |
| H422 | C42 | H423 | 101.2° | 109.4° |
| O7 | C43 | H431 | 116.0° | 109.5° |
| O7 | C43 | H432 | 109.8° | 109.4° |
| O7 | C43 | H433 | 109.8° | 109.5° |
| H431 | C43 | H432 | 109.9° | 109.4° |
| H431 | C43 | H433 | 109.8° | 109.5° |
| H432 | C43 | H433 | 100.3° | 109.5° |
| O8 | C44 | H441 | 109.4° | 109.5° |
| O8 | C44 | H442 | 112.3° | 109.5° |
| O8 | C44 | H443 | 112.2° | 109.5° |
| H441 | C44 | H442 | 112.3° | 109.4° |
| H441 | C44 | H443 | 112.2° | 109.4° |
| H442 | C44 | H443 | 98.2° | 109.5° |
| O11 | C45 | H451 | 109.9° | 109.5° |
| O11 | C45 | H452 | 112.1° | 109.4° |
| O11 | C45 | H453 | 112.1° | 109.5° |
| H451 | C45 | H452 | 112.0° | 109.4° |
| H451 | C45 | H453 | 112.0° | 109.4° |
| H452 | C45 | H453 | 98.3° | 109.5° |
| C59 | C58 | C60 | 121.4° | 120.3° |
| C59 | C58 | O12 | 120.4° | 119.9° |
| C58 | C59 | C62 | 120.2° | 120.6° |
| C58 | C59 | H59 | 121.2° | 119.7° |
| C60 | C58 | O12 | 117.5° | 119.9° |
| C58 | C60 | C61 | 119.9° | 119.6° |
| C58 | C60 | H60 | 119.4° | 120.2° |
| C62 | C59 | H59 | 118.6° | 119.7° |
| C59 | C62 | C63 | 118.0° | 120.0° |
| C59 | C62 | H62 | 119.9° | 120.0° |
| C61 | C60 | H60 | 120.6° | 120.2° |
| C60 | C61 | C63 | 116.6° | 120.0° |
| C60 | C61 | C64 | 130.6° | 133.9° |
| C63 | C61 | C64 | 112.8° | 106.1° |
| C61 | C63 | C62 | 123.8° | 119.5° |
| C61 | C63 | N65 | 105.2° | 107.1° |
| C61 | C64 | C66 | 115.1° | 107.0° |
| C61 | C64 | H64 | 122.2° | 126.5° |
| C63 | C62 | H62 | 122.1° | 120.0° |
| C62 | C63 | N65 | 130.9° | 133.3° |
| C63 | N65 | C66 | 107.5° | 109.8° |
| C63 | N65 | C67 | 126.1° | 125.1° |
| C66 | C64 | H64 | 122.7° | 126.5° |
| C64 | C66 | N65 | 99.4° | 109.9° |
| C64 | C66 | H66 | 124.4° | 125.1° |
| C66 | N65 | C67 | 126.4° | 125.1° |
| N65 | C66 | H66 | 136.2° | 125.0° |
| N65 | C67 | H671 | 126.1° | 109.5° |
| N65 | C67 | H672 | 106.3° | 109.4° |
| N65 | C67 | H673 | 106.4° | 109.5° |
| H671 | C67 | H672 | 106.3° | 109.5° |
| H671 | C67 | H673 | 106.4° | 109.5° |
| H672 | C67 | H673 | 103.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O2 | 178.8° | 179.6° |
| C1 | C2 | C3 | N7 | 121.1° | 124.5° |
| C1 | C2 | C3 | H2 | 118.2° | 118.0° |
| C1 | C2 | N7 | H2 | 118.3° | 120.6° |
| C1 | C2 | C3 | C4 | 67.8° | 179.0° |
| C1 | C2 | C3 | H31A | 57.5° | 59.1° |
| C1 | C2 | C3 | H32A | 166.9° | 61.6° |
| C1 | C2 | N7 | C6 | 60.6° | 179.3° |
| C1 | C2 | N7 | C8 | 124.2° | 0.2° |
| C2 | C1 | O1 | C26 | 171.0° | 157.0° |
| O1 | C1 | C2 | C3 | 134.6° | 142.7° |
| O1 | C1 | C2 | N7 | 17.8° | 95.7° |
| O1 | C1 | C2 | H2 | 103.1° | 25.0° |
| C1 | O1 | C26 | C25 | 138.5° | 122.7° |
| C1 | O1 | C26 | C27 | 102.3° | 117.5° |
| C1 | O1 | C26 | H26 | 20.2° | 2.4° |
| O2 | C1 | C2 | C3 | 44.2° | 36.9° |
| O2 | C1 | C2 | N7 | 161.0° | 84.7° |
| O2 | C1 | C2 | H2 | 78.1° | 154.6° |
| O2 | C1 | O1 | C26 | 10.2° | 22.6° |
| C3 | C2 | N7 | H2 | 122.3° | 117.0° |
| C2 | C3 | C4 | H31A | 125.3° | 119.9° |
| C2 | C3 | C4 | H32A | 125.3° | 119.4° |
| C2 | C3 | H31A | H32A | 116.9° | 120.3° |
| C2 | C3 | C4 | C5 | 55.8° | 60.0° |
| C2 | C3 | C4 | H41 | 69.4° | 60.7° |
| C2 | C3 | C4 | H42 | 178.9° | 179.9° |
| C3 | C2 | N7 | C6 | 58.8° | 58.3° |
| C3 | C2 | N7 | C8 | 116.3° | 122.6° |
| N7 | C2 | C3 | C4 | 53.3° | 56.5° |
| N7 | C2 | C3 | H31A | 178.6° | 176.4° |
| N7 | C2 | C3 | H32A | 72.0° | 62.9° |
| C2 | N7 | C6 | C5 | 60.8° | 58.0° |
| C2 | N7 | C6 | C8 | 175.1° | 179.2° |
| C2 | N7 | C6 | H61 | 64.5° | 61.7° |
| C2 | N7 | C6 | H62A | 173.9° | 176.7° |
| C2 | N7 | C8 | C9 | 179.1° | 160.9° |
| C2 | N7 | C8 | O3 | 0.8° | 22.7° |
| H2 | C2 | C3 | C4 | 174.0° | 60.9° |
| H2 | C2 | C3 | H31A | 60.7° | 58.9° |
| H2 | C2 | C3 | H32A | 48.7° | 179.6° |
| H2 | C2 | N7 | C6 | 178.9° | 58.7° |
| H2 | C2 | N7 | C8 | 5.9° | 120.4° |
| C4 | C3 | H31A | H32A | 116.9° | 120.2° |
| C3 | C4 | C5 | H41 | 125.2° | 120.4° |
| C3 | C4 | C5 | H42 | 125.2° | 119.7° |
| C3 | C4 | H41 | H42 | 117.8° | 119.3° |
| C3 | C4 | C5 | C6 | 56.1° | 60.4° |
| C3 | C4 | C5 | H51 | 178.7° | 179.5° |
| C3 | C4 | C5 | H52 | 69.1° | 59.6° |
| H31A | C3 | C4 | C5 | 178.9° | 179.9° |
| H31A | C3 | C4 | H41 | 55.9° | 59.2° |
| H31A | C3 | C4 | H42 | 53.6° | 60.1° |
| H32A | C3 | C4 | C5 | 69.5° | 59.4° |
| H32A | C3 | C4 | H41 | 165.3° | 179.9° |
| H32A | C3 | C4 | H42 | 55.8° | 60.5° |
| C5 | C4 | H41 | H42 | 118.0° | 120.1° |
| C4 | C5 | C6 | H51 | 125.2° | 120.2° |
| C4 | C5 | C6 | H52 | 125.2° | 120.2° |
| C4 | C5 | H51 | H52 | 117.6° | 120.1° |
| C4 | C5 | C6 | N7 | 55.5° | 56.4° |
| C4 | C5 | C6 | H61 | 69.8° | 63.1° |
| C4 | C5 | C6 | H62A | 179.3° | 176.3° |
| H41 | C4 | C5 | C6 | 69.1° | 60.0° |
| H41 | C4 | C5 | H51 | 56.1° | 60.1° |
| H41 | C4 | C5 | H52 | 165.6° | 180.0° |
| H42 | C4 | C5 | C6 | 178.7° | 179.9° |
| H42 | C4 | C5 | H51 | 53.4° | 59.8° |
| H42 | C4 | C5 | H52 | 56.1° | 60.0° |
| C6 | C5 | H51 | H52 | 117.6° | 119.7° |
| C5 | C6 | N7 | H61 | 125.3° | 119.6° |
| C5 | C6 | N7 | H62A | 125.3° | 118.7° |
| C5 | C6 | H61 | H62A | 119.1° | 119.8° |
| C5 | C6 | N7 | C8 | 114.3° | 122.9° |
| H51 | C5 | C6 | N7 | 179.3° | 176.6° |
| H51 | C5 | C6 | H61 | 55.5° | 57.1° |
| H51 | C5 | C6 | H62A | 54.0° | 63.5° |
| H52 | C5 | C6 | N7 | 69.7° | 63.8° |
| H52 | C5 | C6 | H61 | 165.0° | 176.6° |
| H52 | C5 | C6 | H62A | 55.5° | 56.0° |
| N7 | C6 | H61 | H62A | 119.1° | 122.0° |
| C6 | N7 | C8 | C9 | 4.0° | 18.2° |
| C6 | N7 | C8 | O3 | 175.8° | 158.2° |
| H61 | C6 | N7 | C8 | 120.4° | 117.5° |
| H62A | C6 | N7 | C8 | 11.0° | 4.2° |
| C9 | C8 | N7 | O3 | 179.8° | 176.4° |
| C8 | C9 | C10 | O4 | 179.7° | 178.0° |
| C8 | C9 | C10 | C11 | 28.5° | 148.3° |
| C8 | C9 | C10 | O5 | 92.9° | 85.7° |
| C8 | C9 | C10 | O6 | 156.6° | 33.6° |
| N7 | C8 | C9 | C10 | 88.6° | 156.8° |
| N7 | C8 | C9 | O4 | 91.2° | 25.3° |
| O3 | C8 | C9 | C10 | 91.6° | 19.6° |
| O3 | C8 | C9 | O4 | 88.7° | 158.3° |
| C9 | C10 | C11 | O5 | 114.8° | 123.8° |
| C9 | C10 | C11 | O6 | 126.7° | 114.5° |
| C9 | C10 | O5 | O6 | 119.0° | 117.6° |
| C9 | C10 | C11 | C12 | 154.8° | 103.9° |
| C9 | C10 | C11 | C35 | 83.4° | 128.8° |
| C9 | C10 | C11 | H11 | 36.1° | 12.0° |
| C9 | C10 | O5 | C14 | 161.5° | 154.2° |
| C9 | C10 | O6 | HO6 | 180.0° | 60.1° |
| O4 | C9 | C10 | C11 | 151.7° | 33.8° |
| O4 | C9 | C10 | O5 | 86.9° | 92.3° |
| O4 | C9 | C10 | O6 | 23.6° | 148.4° |
| C11 | C10 | O5 | O6 | 126.3° | 120.4° |
| C10 | C11 | C12 | C35 | 121.5° | 126.1° |
| C10 | C11 | C12 | H11 | 119.0° | 115.7° |
| C10 | C11 | C35 | H11 | 119.0° | 116.9° |
| C10 | C11 | C12 | C13 | 46.9° | 63.1° |
| C10 | C11 | C12 | H121 | 78.4° | 177.5° |
| C10 | C11 | C12 | H122 | 172.2° | 56.6° |
| C11 | C10 | O5 | C14 | 46.8° | 32.2° |
| C10 | C11 | C35 | H351 | 180.0° | 180.0° |
| C10 | C11 | C35 | H352 | 54.7° | 60.0° |
| C10 | C11 | C35 | H353 | 54.7° | 60.0° |
| C11 | C10 | O6 | HO6 | 57.9° | 175.0° |
| O5 | C10 | C11 | C12 | 40.0° | 19.9° |
| O5 | C10 | C11 | C35 | 161.8° | 107.4° |
| O5 | C10 | C11 | H11 | 78.7° | 135.8° |
| C10 | O5 | C14 | C13 | 55.3° | 37.0° |
| C10 | O5 | C14 | C15 | 176.5° | 161.6° |
| C10 | O5 | C14 | H14 | 59.3° | 83.1° |
| O5 | C10 | O6 | HO6 | 67.5° | 60.0° |
| O6 | C10 | C11 | C12 | 78.5° | 141.7° |
| O6 | C10 | C11 | C35 | 43.3° | 14.3° |
| O6 | C10 | C11 | H11 | 162.8° | 102.4° |
| O6 | C10 | O5 | C14 | 79.5° | 88.2° |
| C12 | C11 | C35 | H11 | 118.7° | 118.4° |
| C11 | C12 | C13 | H121 | 125.2° | 119.3° |
| C11 | C12 | C13 | H122 | 125.3° | 119.5° |
| C11 | C12 | H121 | H122 | 117.0° | 121.5° |
| C11 | C12 | C13 | C14 | 56.4° | 58.6° |
| C11 | C12 | C13 | O7 | 178.8° | 67.5° |
| C11 | C12 | C13 | H13 | 61.9° | 174.8° |
| C12 | C11 | C35 | H351 | 57.7° | 55.4° |
| C12 | C11 | C35 | H352 | 67.6° | 64.7° |
| C12 | C11 | C35 | H353 | 177.0° | 175.3° |
| C35 | C11 | C12 | C13 | 168.5° | 62.9° |
| C35 | C11 | C12 | H121 | 43.2° | 56.5° |
| C35 | C11 | C12 | H122 | 66.3° | 177.4° |
| C11 | C35 | H351 | H352 | 125.3° | 120.1° |
| C11 | C35 | H351 | H353 | 125.3° | 120.0° |
| C11 | C35 | H352 | H353 | 118.1° | 120.0° |
| H11 | C11 | C12 | C13 | 72.1° | 178.9° |
| H11 | C11 | C12 | H121 | 162.7° | 61.7° |
| H11 | C11 | C12 | H122 | 53.2° | 59.2° |
| H11 | C11 | C35 | H351 | 61.0° | 63.1° |
| H11 | C11 | C35 | H352 | 173.7° | 176.8° |
| H11 | C11 | C35 | H353 | 64.2° | 56.9° |
| C13 | C12 | H121 | H122 | 117.1° | 122.0° |
| C12 | C13 | C14 | O7 | 119.0° | 127.3° |
| C12 | C13 | C14 | H13 | 121.7° | 116.4° |
| C12 | C13 | O7 | H13 | 121.7° | 118.4° |
| C12 | C13 | C14 | C15 | 178.0° | 113.8° |
| C12 | C13 | C14 | O5 | 57.6° | 11.6° |
| C12 | C13 | C14 | H14 | 65.7° | 133.2° |
| C12 | C13 | O7 | C43 | 61.2° | 90.0° |
| H121 | C12 | C13 | C14 | 68.8° | 177.9° |
| H121 | C12 | C13 | O7 | 53.6° | 51.7° |
| H121 | C12 | C13 | H13 | 172.9° | 66.0° |
| H122 | C12 | C13 | C14 | 178.3° | 60.9° |
| H122 | C12 | C13 | O7 | 55.9° | 173.0° |
| H122 | C12 | C13 | H13 | 63.4° | 55.3° |
| C14 | C13 | O7 | H13 | 118.3° | 116.8° |
| C13 | C14 | C15 | O5 | 122.4° | 128.6° |
| C13 | C14 | C15 | H14 | 113.9° | 113.7° |
| C13 | C14 | O5 | H14 | 114.5° | 120.1° |
| C13 | C14 | C15 | C16 | 44.0° | 168.9° |
| C13 | C14 | C15 | O8 | 79.8° | 70.1° |
| C13 | C14 | C15 | H15 | 161.2° | 49.7° |
| C14 | C13 | O7 | C43 | 58.7° | 145.1° |
| O7 | C13 | C14 | C15 | 63.0° | 118.9° |
| O7 | C13 | C14 | O5 | 176.6° | 115.7° |
| O7 | C13 | C14 | H14 | 53.3° | 5.9° |
| C13 | O7 | C43 | H431 | 179.9° | 180.0° |
| C13 | O7 | C43 | H432 | 54.7° | 60.1° |
| C13 | O7 | C43 | H433 | 54.7° | 59.9° |
| H13 | C13 | C14 | C15 | 56.3° | 2.6° |
| H13 | C13 | C14 | O5 | 64.1° | 128.0° |
| H13 | C13 | C14 | H14 | 172.6° | 110.4° |
| H13 | C13 | O7 | C43 | 177.1° | 28.4° |
| C15 | C14 | O5 | H14 | 117.2° | 115.3° |
| C14 | C15 | C16 | O8 | 120.3° | 119.3° |
| C14 | C15 | C16 | H15 | 120.9° | 118.6° |
| C14 | C15 | O8 | H15 | 121.1° | 119.1° |
| C14 | C15 | C16 | C17 | 178.6° | 162.0° |
| C14 | C15 | C16 | H161 | 53.3° | 78.3° |
| C14 | C15 | C16 | H162 | 56.1° | 40.1° |
| C14 | C15 | O8 | C44 | 81.5° | 125.8° |
| O5 | C14 | C15 | C16 | 78.4° | 62.5° |
| O5 | C14 | C15 | O8 | 157.7° | 58.5° |
| O5 | C14 | C15 | H15 | 38.8° | 178.3° |
| H14 | C14 | C15 | C16 | 157.9° | 55.2° |
| H14 | C14 | C15 | O8 | 34.1° | 176.2° |
| H14 | C14 | C15 | H15 | 84.9° | 64.0° |
| C16 | C15 | O8 | H15 | 117.1° | 121.9° |
| C15 | C16 | C17 | H161 | 125.3° | 119.7° |
| C15 | C16 | C17 | H162 | 125.3° | 121.9° |
| C15 | C16 | H161 | H162 | 115.5° | 119.2° |
| C15 | C16 | C17 | C18 | 78.2° | 154.1° |
| C15 | C16 | C17 | C36 | 44.7° | 84.0° |
| C15 | C16 | C17 | H17 | 163.7° | 35.6° |
| C16 | C15 | O8 | C44 | 156.7° | 115.2° |
| O8 | C15 | C16 | C17 | 58.3° | 42.7° |
| O8 | C15 | C16 | H161 | 67.0° | 162.4° |
| O8 | C15 | C16 | H162 | 176.4° | 79.2° |
| C15 | O8 | C44 | H441 | 180.0° | 175.0° |
| C15 | O8 | C44 | H442 | 54.7° | 55.0° |
| C15 | O8 | C44 | H443 | 54.8° | 65.0° |
| H15 | C15 | C16 | C17 | 60.4° | 79.3° |
| H15 | C15 | C16 | H161 | 174.2° | 40.4° |
| H15 | C15 | C16 | H162 | 64.9° | 158.8° |
| H15 | C15 | O8 | C44 | 39.6° | 6.7° |
| C17 | C16 | H161 | H162 | 115.6° | 119.2° |
| C16 | C17 | C18 | C36 | 122.0° | 120.9° |
| C16 | C17 | C18 | H17 | 119.1° | 119.0° |
| C16 | C17 | C36 | H17 | 119.1° | 119.6° |
| C16 | C17 | C18 | C19 | 87.1° | 141.2° |
| C16 | C17 | C18 | O13 | 151.1° | 19.5° |
| C16 | C17 | C18 | H18 | 33.2° | 98.7° |
| C16 | C17 | C36 | H361 | 180.0° | 179.3° |
| C16 | C17 | C36 | H362 | 54.7° | 59.3° |
| C16 | C17 | C36 | H363 | 54.7° | 60.8° |
| H161 | C16 | C17 | C18 | 47.1° | 34.4° |
| H161 | C16 | C17 | C36 | 170.0° | 156.3° |
| H161 | C16 | C17 | H17 | 71.0° | 84.1° |
| H162 | C16 | C17 | C18 | 156.5° | 84.1° |
| H162 | C16 | C17 | C36 | 80.6° | 37.9° |
| H162 | C16 | C17 | H17 | 38.4° | 157.4° |
| C18 | C17 | C36 | H17 | 118.0° | 119.6° |
| C17 | C18 | C19 | O13 | 123.4° | 122.5° |
| C17 | C18 | C19 | H18 | 118.6° | 120.3° |
| C17 | C18 | O13 | H18 | 118.5° | 118.8° |
| C17 | C18 | C19 | C20 | 93.6° | 80.4° |
| C17 | C18 | C19 | C37 | 82.3° | 101.2° |
| C18 | C17 | C36 | H361 | 57.2° | 60.0° |
| C18 | C17 | C36 | H362 | 177.5° | 180.0° |
| C18 | C17 | C36 | H363 | 68.1° | 60.0° |
| C17 | C18 | O13 | HO13 | 180.0° | 176.3° |
| C36 | C17 | C18 | C19 | 150.9° | 20.3° |
| C36 | C17 | C18 | O13 | 29.1° | 101.4° |
| C36 | C17 | C18 | H18 | 88.8° | 140.4° |
| C17 | C36 | H361 | H362 | 125.2° | 120.0° |
| C17 | C36 | H361 | H363 | 125.3° | 119.9° |
| C17 | C36 | H362 | H363 | 118.1° | 120.0° |
| H17 | C17 | C18 | C19 | 32.0° | 99.8° |
| H17 | C17 | C18 | O13 | 89.8° | 138.6° |
| H17 | C17 | C18 | H18 | 152.2° | 20.4° |
| H17 | C17 | C36 | H361 | 60.8° | 59.6° |
| H17 | C17 | C36 | H362 | 64.4° | 60.4° |
| H17 | C17 | C36 | H363 | 173.8° | 179.6° |
| C19 | C18 | O13 | H18 | 120.2° | 117.5° |
| C18 | C19 | C20 | C37 | 175.9° | 178.4° |
| C18 | C19 | C20 | C21 | 160.7° | 179.6° |
| C18 | C19 | C20 | H20 | 19.3° | 0.7° |
| C18 | C19 | C37 | H371 | 180.0° | 173.2° |
| C18 | C19 | C37 | H372 | 54.8° | 53.1° |
| C18 | C19 | C37 | H373 | 54.8° | 66.8° |
| C19 | C18 | O13 | HO13 | 58.7° | 60.0° |
| O13 | C18 | C19 | C20 | 143.0° | 42.1° |
| O13 | C18 | C19 | C37 | 41.0° | 136.3° |
| H18 | C18 | C19 | C20 | 25.0° | 159.3° |
| H18 | C18 | C19 | C37 | 159.1° | 19.2° |
| H18 | C18 | O13 | HO13 | 61.5° | 57.5° |
| C19 | C20 | C21 | H20 | 180.0° | 178.9° |
| C19 | C20 | C21 | C22 | 117.3° | 178.6° |
| C19 | C20 | C21 | C38 | 118.3° | 63.2° |
| C19 | C20 | C21 | H21 | 2.2° | 59.2° |
| C20 | C19 | C37 | H371 | 4.2° | 5.2° |
| C20 | C19 | C37 | H372 | 121.0° | 125.3° |
| C20 | C19 | C37 | H373 | 129.5° | 114.8° |
| C37 | C19 | C20 | C21 | 23.5° | 1.2° |
| C37 | C19 | C20 | H20 | 156.5° | 177.7° |
| C19 | C37 | H371 | H372 | 125.2° | 120.0° |
| C19 | C37 | H371 | H373 | 125.3° | 120.0° |
| C19 | C37 | H372 | H373 | 114.3° | 119.9° |
| C20 | C21 | C22 | C38 | 121.9° | 120.2° |
| C20 | C21 | C22 | H21 | 118.0° | 120.9° |
| C20 | C21 | C38 | H21 | 118.6° | 123.0° |
| C20 | C21 | C22 | C23 | 68.8° | 53.2° |
| C20 | C21 | C22 | O9 | 114.5° | 126.4° |
| C20 | C21 | C38 | C39 | 53.4° | 172.7° |
| C20 | C21 | C38 | H381 | 71.8° | 67.2° |
| C20 | C21 | C38 | H382 | 178.7° | 52.7° |
| H20 | C20 | C21 | C22 | 62.7° | 0.3° |
| H20 | C20 | C21 | C38 | 61.7° | 117.9° |
| H20 | C20 | C21 | H21 | 177.8° | 119.7° |
| C22 | C21 | C38 | H21 | 115.3° | 118.1° |
| C21 | C22 | C23 | O9 | 176.8° | 179.7° |
| C21 | C22 | C23 | C24 | 136.3° | 154.6° |
| C21 | C22 | C23 | H231 | 11.0° | 87.4° |
| C21 | C22 | C23 | H232 | 98.5° | 31.1° |
| C22 | C21 | C38 | C39 | 179.5° | 68.4° |
| C22 | C21 | C38 | H381 | 54.3° | 51.7° |
| C22 | C21 | C38 | H382 | 55.2° | 171.6° |
| C38 | C21 | C22 | C23 | 169.4° | 173.5° |
| C38 | C21 | C22 | O9 | 7.4° | 6.2° |
| C21 | C38 | C39 | H381 | 125.2° | 120.0° |
| C21 | C38 | C39 | H382 | 125.3° | 120.0° |
| C21 | C38 | H381 | H382 | 116.3° | 120.0° |
| C21 | C38 | C39 | H391 | 180.0° | 174.8° |
| C21 | C38 | C39 | H392 | 54.8° | 65.3° |
| C21 | C38 | C39 | H393 | 54.8° | 54.7° |
| H21 | C21 | C22 | C23 | 49.2° | 67.6° |
| H21 | C21 | C22 | O9 | 127.5° | 112.7° |
| H21 | C21 | C38 | C39 | 65.1° | 49.7° |
| H21 | C21 | C38 | H381 | 169.6° | 169.7° |
| H21 | C21 | C38 | H382 | 60.2° | 70.3° |
| C22 | C23 | C24 | H231 | 125.3° | 118.3° |
| C22 | C23 | C24 | H232 | 125.2° | 123.3° |
| C22 | C23 | H231 | H232 | 116.7° | 120.5° |
| C22 | C23 | C24 | C25 | 81.3° | 61.4° |
| C22 | C23 | C24 | O10 | 159.0° | 177.6° |
| C22 | C23 | C24 | H24 | 37.1° | 59.2° |
| O9 | C22 | C23 | C24 | 46.9° | 25.1° |
| O9 | C22 | C23 | H231 | 172.2° | 92.9° |
| O9 | C22 | C23 | H232 | 78.3° | 148.6° |
| C24 | C23 | H231 | H232 | 116.7° | 120.6° |
| C23 | C24 | C25 | O10 | 117.0° | 121.0° |
| C23 | C24 | C25 | H24 | 121.0° | 119.5° |
| C23 | C24 | O10 | H24 | 120.9° | 117.8° |
| C23 | C24 | C25 | C26 | 178.9° | 179.5° |
| C23 | C24 | C25 | C41 | 57.6° | 61.2° |
| C23 | C24 | C25 | H25 | 61.8° | 59.2° |
| C23 | C24 | O10 | HO10 | 180.0° | 57.8° |
| H231 | C23 | C24 | C25 | 43.9° | 179.7° |
| H231 | C23 | C24 | O10 | 75.8° | 59.4° |
| H231 | C23 | C24 | H24 | 162.3° | 59.1° |
| H232 | C23 | C24 | C25 | 153.5° | 61.9° |
| H232 | C23 | C24 | O10 | 33.8° | 59.0° |
| H232 | C23 | C24 | H24 | 88.1° | 177.5° |
| C25 | C24 | O10 | H24 | 118.3° | 120.0° |
| C24 | C25 | C26 | C41 | 121.7° | 120.4° |
| C24 | C25 | C26 | H25 | 119.0° | 120.3° |
| C24 | C25 | C41 | H25 | 119.0° | 120.4° |
| C24 | C25 | C26 | C27 | 77.1° | 64.1° |
| C24 | C25 | C26 | O1 | 167.0° | 176.8° |
| C24 | C25 | C26 | H26 | 45.6° | 56.6° |
| C24 | C25 | C41 | H411 | 180.0° | 59.7° |
| C24 | C25 | C41 | H412 | 54.7° | 60.4° |
| C24 | C25 | C41 | H413 | 54.8° | 179.7° |
| C25 | C24 | O10 | HO10 | 59.3° | 180.0° |
| O10 | C24 | C25 | C26 | 61.8° | 59.5° |
| O10 | C24 | C25 | C41 | 59.5° | 59.8° |
| O10 | C24 | C25 | H25 | 178.8° | 179.7° |
| H24 | C24 | C25 | C26 | 60.1° | 60.0° |
| H24 | C24 | C25 | C41 | 178.6° | 179.4° |
| H24 | C24 | C25 | H25 | 59.3° | 60.2° |
| H24 | C24 | O10 | HO10 | 59.0° | 60.0° |
| C26 | C25 | C41 | H25 | 119.4° | 119.2° |
| C25 | C26 | C27 | O1 | 120.5° | 119.8° |
| C25 | C26 | C27 | H26 | 118.2° | 120.5° |
| C25 | C26 | O1 | H26 | 118.3° | 120.3° |
| C25 | C26 | C27 | C28 | 121.2° | 120.2° |
| C25 | C26 | C27 | C42 | 58.7° | 59.8° |
| C26 | C25 | C41 | H411 | 58.4° | 180.0° |
| C26 | C25 | C41 | H412 | 176.3° | 60.0° |
| C26 | C25 | C41 | H413 | 66.8° | 59.9° |
| C41 | C25 | C26 | C27 | 161.2° | 175.5° |
| C41 | C25 | C26 | O1 | 45.4° | 56.4° |
| C41 | C25 | C26 | H26 | 76.1° | 63.7° |
| C25 | C41 | H411 | H412 | 125.3° | 120.0° |
| C25 | C41 | H411 | H413 | 125.2° | 120.0° |
| C25 | C41 | H412 | H413 | 117.8° | 119.9° |
| H25 | C25 | C26 | C27 | 41.9° | 56.2° |
| H25 | C25 | C26 | O1 | 74.0° | 62.9° |
| H25 | C25 | C26 | H26 | 164.6° | 177.0° |
| H25 | C25 | C41 | H411 | 61.0° | 60.8° |
| H25 | C25 | C41 | H412 | 64.3° | 179.2° |
| H25 | C25 | C41 | H413 | 173.8° | 59.3° |
| C27 | C26 | O1 | H26 | 122.5° | 120.0° |
| C26 | C27 | C28 | C42 | 179.9° | 179.9° |
| C26 | C27 | C28 | C29 | 175.5° | 172.2° |
| C26 | C27 | C28 | H28 | 4.5° | 7.8° |
| C26 | C27 | C42 | H421 | 180.0° | 174.3° |
| C26 | C27 | C42 | H422 | 54.8° | 54.4° |
| C26 | C27 | C42 | H423 | 54.8° | 65.5° |
| O1 | C26 | C27 | C28 | 118.2° | 119.9° |
| O1 | C26 | C27 | C42 | 61.9° | 60.0° |
| H26 | C26 | C27 | C28 | 3.0° | 0.3° |
| H26 | C26 | C27 | C42 | 176.9° | 179.6° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 159.2° | 126.8° |
| C27 | C28 | C29 | C34 | 83.4° | 113.2° |
| C27 | C28 | C29 | H29 | 35.8° | 6.8° |
| C28 | C27 | C42 | H421 | 0.1° | 5.7° |
| C28 | C27 | C42 | H422 | 125.1° | 125.7° |
| C28 | C27 | C42 | H423 | 125.3° | 114.4° |
| C42 | C27 | C28 | C29 | 4.4° | 7.7° |
| C42 | C27 | C28 | H28 | 175.6° | 172.2° |
| C27 | C42 | H421 | H422 | 125.3° | 120.0° |
| C27 | C42 | H421 | H423 | 125.2° | 120.1° |
| C27 | C42 | H422 | H423 | 114.6° | 120.0° |
| C28 | C29 | C30 | C34 | 121.4° | 120.0° |
| C28 | C29 | C30 | H29 | 119.7° | 120.0° |
| C28 | C29 | C34 | H29 | 119.9° | 120.1° |
| C28 | C29 | C30 | C31 | 176.0° | 180.0° |
| C28 | C29 | C30 | H301 | 58.8° | 60.0° |
| C28 | C29 | C30 | H302 | 50.7° | 60.0° |
| C28 | C29 | C34 | C33 | 169.0° | 180.0° |
| C28 | C29 | C34 | H341 | 43.7° | 60.0° |
| C28 | C29 | C34 | H342 | 65.8° | 60.1° |
| H28 | C28 | C29 | C30 | 20.8° | 53.2° |
| H28 | C28 | C29 | C34 | 96.6° | 66.7° |
| H28 | C28 | C29 | H29 | 144.2° | 173.2° |
| C30 | C29 | C34 | H29 | 123.5° | 120.0° |
| C29 | C30 | C31 | H301 | 125.3° | 120.0° |
| C29 | C30 | C31 | H302 | 125.3° | 120.0° |
| C29 | C30 | H301 | H302 | 115.9° | 120.0° |
| C29 | C30 | C31 | C32 | 57.1° | 60.0° |
| C29 | C30 | C31 | O11 | 176.5° | 180.0° |
| C29 | C30 | C31 | H31 | 62.8° | 60.0° |
| C30 | C29 | C34 | C33 | 52.3° | 60.0° |
| C30 | C29 | C34 | H341 | 72.9° | 60.0° |
| C30 | C29 | C34 | H342 | 177.6° | 180.0° |
| C34 | C29 | C30 | C31 | 54.6° | 60.0° |
| C34 | C29 | C30 | H301 | 179.8° | 179.9° |
| C34 | C29 | C30 | H302 | 70.6° | 59.9° |
| C29 | C34 | C33 | C32 | 55.3° | 60.1° |
| C29 | C34 | C33 | H341 | 125.3° | 120.0° |
| C29 | C34 | C33 | H342 | 125.3° | 119.9° |
| C29 | C34 | C33 | H331 | 69.9° | 179.9° |
| C29 | C34 | C33 | H332 | 179.4° | 60.0° |
| C29 | C34 | H341 | H342 | 116.6° | 120.0° |
| H29 | C29 | C30 | C31 | 64.4° | 60.0° |
| H29 | C29 | C30 | H301 | 60.8° | 60.0° |
| H29 | C29 | C30 | H302 | 170.4° | 180.0° |
| H29 | C29 | C34 | C33 | 71.1° | 59.9° |
| H29 | C29 | C34 | H341 | 163.6° | 179.9° |
| H29 | C29 | C34 | H342 | 54.1° | 60.0° |
| C31 | C30 | H301 | H302 | 115.8° | 120.0° |
| C30 | C31 | C32 | O11 | 118.7° | 120.0° |
| C30 | C31 | C32 | H31 | 120.5° | 120.0° |
| C30 | C31 | O11 | H31 | 120.5° | 119.9° |
| C30 | C31 | C32 | C33 | 53.8° | 60.0° |
| C30 | C31 | C32 | O12 | 173.9° | 180.0° |
| C30 | C31 | C32 | H32 | 66.3° | 60.0° |
| C30 | C31 | O11 | C45 | 86.1° | 89.9° |
| H301 | C30 | C31 | C32 | 177.6° | 179.9° |
| H301 | C30 | C31 | O11 | 58.3° | 59.9° |
| H301 | C30 | C31 | H31 | 62.5° | 60.0° |
| H302 | C30 | C31 | C32 | 68.2° | 60.0° |
| H302 | C30 | C31 | O11 | 51.2° | 60.0° |
| H302 | C30 | C31 | H31 | 172.0° | NaN° |
| C32 | C31 | O11 | H31 | 119.8° | 120.0° |
| C31 | C32 | C33 | O12 | 120.8° | 120.0° |
| C31 | C32 | C33 | H32 | 119.3° | 120.0° |
| C31 | C32 | O12 | H32 | 119.3° | 120.0° |
| C31 | C32 | C33 | C34 | 54.5° | 60.0° |
| C31 | C32 | C33 | H331 | 70.8° | 180.0° |
| C31 | C32 | C33 | H332 | 179.8° | 60.0° |
| C32 | C31 | O11 | C45 | 154.2° | 150.0° |
| C31 | C32 | O12 | C58 | 148.4° | 154.6° |
| O11 | C31 | C32 | C33 | 172.6° | 180.0° |
| O11 | C31 | C32 | O12 | 67.4° | 60.0° |
| O11 | C31 | C32 | H32 | 52.4° | 60.0° |
| C31 | O11 | C45 | H451 | 180.0° | 180.0° |
| C31 | O11 | C45 | H452 | 54.7° | 60.1° |
| C31 | O11 | C45 | H453 | 54.7° | 60.0° |
| H31 | C31 | C32 | C33 | 66.7° | 60.0° |
| H31 | C31 | C32 | O12 | 53.4° | 60.0° |
| H31 | C31 | C32 | H32 | 173.2° | 180.0° |
| H31 | C31 | O11 | C45 | 34.4° | 30.0° |
| C33 | C32 | O12 | H32 | 120.2° | 120.0° |
| C32 | C33 | C34 | H331 | 125.2° | 120.0° |
| C32 | C33 | C34 | H332 | 125.3° | 120.1° |
| C32 | C33 | H331 | H332 | 116.8° | 120.1° |
| C32 | C33 | C34 | H341 | 69.9° | 60.0° |
| C32 | C33 | C34 | H342 | 179.4° | 180.0° |
| C33 | C32 | O12 | C58 | 91.0° | 85.4° |
| O12 | C32 | C33 | C34 | 175.3° | 180.0° |
| O12 | C32 | C33 | H331 | 50.0° | 60.0° |
| O12 | C32 | C33 | H332 | 59.4° | 60.0° |
| C32 | O12 | C58 | C59 | 50.2° | 95.2° |
| C32 | O12 | C58 | C60 | 120.7° | 85.1° |
| H32 | C32 | C33 | C34 | 64.8° | 59.9° |
| H32 | C32 | C33 | H331 | 169.9° | 60.0° |
| H32 | C32 | C33 | H332 | 60.5° | 180.0° |
| H32 | C32 | O12 | C58 | 29.2° | 34.6° |
| C34 | C33 | H331 | H332 | 116.8° | 119.9° |
| C33 | C34 | H341 | H342 | 116.5° | 120.0° |
| H331 | C33 | C34 | H341 | 164.9° | 60.0° |
| H331 | C33 | C34 | H342 | 55.4° | 60.0° |
| H332 | C33 | C34 | H341 | 55.4° | 179.9° |
| H332 | C33 | C34 | H342 | 54.1° | 59.9° |
| H351 | C35 | H352 | H353 | 118.0° | 119.9° |
| H361 | C36 | H362 | H363 | 118.2° | 120.1° |
| H371 | C37 | H372 | H373 | 114.3° | 120.0° |
| C39 | C38 | H381 | H382 | 116.3° | 119.9° |
| C38 | C39 | H391 | H392 | 125.2° | 120.0° |
| C38 | C39 | H391 | H393 | 125.2° | 120.0° |
| C38 | C39 | H392 | H393 | 116.3° | 119.9° |
| H381 | C38 | C39 | H391 | 54.7° | 65.2° |
| H381 | C38 | C39 | H392 | 180.0° | 54.8° |
| H381 | C38 | C39 | H393 | 70.5° | 174.7° |
| H382 | C38 | C39 | H391 | 54.7° | 54.7° |
| H382 | C38 | C39 | H392 | 70.5° | 174.7° |
| H382 | C38 | C39 | H393 | 179.9° | 65.3° |
| H391 | C39 | H392 | H393 | 116.4° | 120.0° |
| H411 | C41 | H412 | H413 | 117.8° | 120.1° |
| H421 | C42 | H422 | H423 | 114.6° | 120.0° |
| O7 | C43 | H431 | H432 | 125.3° | 119.9° |
| O7 | C43 | H431 | H433 | 125.2° | 120.1° |
| O7 | C43 | H432 | H433 | 115.6° | 120.1° |
| H431 | C43 | H432 | H433 | 115.6° | 120.0° |
| O8 | C44 | H441 | H442 | 125.3° | 120.0° |
| O8 | C44 | H441 | H443 | 125.2° | 120.1° |
| O8 | C44 | H442 | H443 | 118.2° | 120.1° |
| H441 | C44 | H442 | H443 | 118.1° | 119.9° |
| O11 | C45 | H451 | H452 | 125.3° | 119.9° |
| O11 | C45 | H451 | H453 | 125.3° | 120.1° |
| O11 | C45 | H452 | H453 | 118.0° | 120.1° |
| H451 | C45 | H452 | H453 | 117.9° | 120.0° |
| C59 | C58 | C60 | O12 | 170.7° | 179.6° |
| C58 | C59 | C62 | H59 | 180.0° | 179.9° |
| C59 | C58 | C60 | C61 | 0.7° | 0.6° |
| C59 | C58 | C60 | H60 | 179.3° | 179.6° |
| C58 | C59 | C62 | C63 | 0.1° | 0.0° |
| C58 | C59 | C62 | H62 | 179.9° | 179.9° |
| C60 | C58 | C59 | C62 | 0.5° | 0.3° |
| C60 | C58 | C59 | H59 | 179.5° | 179.7° |
| C58 | C60 | C61 | H60 | 179.9° | 179.8° |
| C58 | C60 | C61 | C63 | 0.4° | 0.5° |
| C58 | C60 | C61 | C64 | 177.8° | 179.7° |
| O12 | C58 | C59 | C62 | 170.0° | 180.0° |
| O12 | C58 | C59 | H59 | 10.0° | 0.1° |
| O12 | C58 | C60 | C61 | 170.0° | 179.8° |
| O12 | C58 | C60 | H60 | 10.0° | 0.0° |
| C59 | C62 | C63 | C61 | 0.4° | 0.0° |
| C59 | C62 | C63 | H62 | 180.0° | 180.0° |
| C59 | C62 | C63 | N65 | 177.8° | 180.0° |
| H59 | C59 | C62 | C63 | 179.9° | 180.0° |
| H59 | C59 | C62 | H62 | 0.1° | 0.0° |
| C60 | C61 | C63 | C64 | 178.5° | 179.8° |
| C60 | C61 | C63 | C62 | 0.2° | 0.2° |
| C60 | C61 | C63 | N65 | 178.4° | 179.8° |
| C60 | C61 | C64 | C66 | 178.1° | 179.7° |
| C60 | C61 | C64 | H64 | 1.9° | 0.2° |
| H60 | C60 | C61 | C63 | 179.6° | 179.7° |
| H60 | C60 | C61 | C64 | 2.3° | 0.1° |
| C61 | C63 | C62 | N65 | 178.1° | 180.0° |
| C61 | C63 | C62 | H62 | 179.6° | 180.0° |
| C63 | C61 | C64 | C66 | 0.0° | 0.1° |
| C63 | C61 | C64 | H64 | 179.9° | 180.0° |
| C61 | C63 | N65 | C66 | 0.1° | 0.0° |
| C61 | C63 | N65 | C67 | 179.2° | 180.0° |
| C64 | C61 | C63 | C62 | 178.6° | 179.9° |
| C64 | C61 | C63 | N65 | 0.1° | 0.0° |
| C61 | C64 | C66 | H64 | 180.0° | 179.9° |
| C61 | C64 | C66 | N65 | 0.0° | 0.1° |
| C61 | C64 | C66 | H66 | 179.9° | 180.0° |
| C62 | C63 | N65 | C66 | 178.5° | 180.0° |
| C62 | C63 | N65 | C67 | 0.7° | 0.1° |
| H62 | C62 | C63 | N65 | 2.3° | 0.0° |
| C63 | N65 | C66 | C64 | 0.0° | 0.0° |
| C63 | N65 | C66 | C67 | 179.2° | 180.0° |
| C63 | N65 | C66 | H66 | 179.9° | 179.9° |
| C63 | N65 | C67 | H671 | 179.9° | 90.0° |
| C63 | N65 | C67 | H672 | 54.7° | 150.0° |
| C63 | N65 | C67 | H673 | 54.7° | 30.0° |
| C64 | C66 | N65 | H66 | 179.9° | 179.9° |
| C64 | C66 | N65 | C67 | 179.2° | 180.0° |
| H64 | C64 | C66 | N65 | 180.0° | 180.0° |
| H64 | C64 | C66 | H66 | 0.1° | 0.1° |
| C66 | N65 | C67 | H671 | 1.0° | 89.9° |
| C66 | N65 | C67 | H672 | 126.2° | 30.1° |
| C66 | N65 | C67 | H673 | 124.3° | 150.0° |
| C67 | N65 | C66 | H66 | 0.9° | 0.1° |
| N65 | C67 | H671 | H672 | 125.2° | 119.9° |
| N65 | C67 | H671 | H673 | 125.3° | 120.0° |
| N65 | C67 | H672 | H673 | 111.7° | 119.9° |
| H671 | C67 | H672 | H673 | 111.7° | 120.1° |
