PXT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | O2 | sing | 1.42Å | 1.44Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C7 | O3 | sing | 1.42Å | 1.42Å | |
| C11 | O4 | sing | 1.43Å | 1.44Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | H11 | sing | 1.10Å | 1.10Å | |
| O12 | C36 | sing | 1.43Å | 1.46Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| C13 | C12 | sing | 1.54Å | 1.53Å | |
| C13 | C14 | sing | 1.52Å | 1.50Å | |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C18 | O8 | sing | 1.44Å | 1.41Å | |
| C18 | C19 | sing | 1.55Å | 1.55Å | |
| C18 | C17 | sing | 1.54Å | 1.53Å | |
| C18 | C43 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C14 | O6 | doub | 1.21Å | 1.23Å | |
| C15 | O5 | sing | 1.44Å | 1.42Å | |
| C15 | C16 | sing | 1.52Å | 1.50Å | |
| C15 | H15 | sing | 1.10Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| O5 | C12 | sing | 1.46Å | 1.45Å | |
| C12 | C42 | sing | 1.53Å | 1.53Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H423 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C10 | O3 | sing | 1.44Å | 1.43Å | |
| C10 | C9 | sing | 1.54Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.54Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| O2 | C3 | sing | 1.42Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | C41 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H413 | sing | 1.09Å | 1.10Å | |
| C1 | O10 | sing | 1.34Å | 1.44Å | |
| C16 | O7 | sing | 1.43Å | 1.40Å | |
| C16 | H16 | sing | 1.10Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.55Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| O8 | C21 | sing | 1.45Å | 1.43Å | |
| C21 | C22 | sing | 1.52Å | 1.53Å | |
| C21 | C20 | sing | 1.54Å | 1.54Å | |
| C21 | O7 | sing | 1.44Å | 1.40Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.54Å | 1.54Å | |
| C22 | O9 | sing | 1.44Å | 1.41Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| O9 | C25 | sing | 1.46Å | 1.44Å | |
| C25 | C26 | sing | 1.52Å | 1.53Å | |
| C25 | C24 | sing | 1.55Å | 1.52Å | |
| C25 | C44 | sing | 1.52Å | 1.52Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å | |
| C24 | C23 | sing | 1.55Å | 1.52Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.52Å | 1.56Å | |
| C26 | H261 | sing | 1.10Å | 1.10Å | |
| C26 | H262 | sing | 1.10Å | 1.10Å | |
| C27 | C28 | sing | 1.51Å | 1.49Å | |
| C27 | C45 | sing | 1.53Å | 1.51Å | |
| C27 | H27 | sing | 1.10Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C45 | H453 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | doub | 1.32Å | 1.34Å | |
| C28 | H28 | sing | 1.10Å | 1.08Å | |
| C29 | C30 | sing | 1.48Å | 1.46Å | |
| C29 | C46 | sing | 1.51Å | 1.51Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C46 | H463 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | doub | 1.32Å | 1.30Å | |
| C30 | H30 | sing | 1.09Å | 1.08Å | |
| C31 | C32 | sing | 1.51Å | 1.49Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | sing | 1.54Å | 1.42Å | |
| C32 | O11 | sing | 1.43Å | 1.41Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| O11 | C35 | sing | 1.43Å | 1.46Å | |
| C35 | C34 | sing | 1.54Å | 1.54Å | |
| C35 | C36 | sing | 1.53Å | 1.50Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C34 | C33 | sing | 1.54Å | 1.47Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C33 | O10 | sing | 1.45Å | 1.42Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.50Å | 1.52Å | |
| C36 | O14 | sing | 1.43Å | 1.43Å | |
| O14 | C40 | sing | 1.43Å | 1.43Å | |
| C40 | C39 | sing | 1.53Å | 1.53Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C39 | C38 | sing | 1.50Å | 1.51Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C38 | C47 | sing | 1.51Å | 1.51Å | |
| C38 | C37 | doub | 1.31Å | 1.48Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C47 | H473 | sing | 1.09Å | 1.10Å | |
| C37 | O13 | sing | 1.36Å | 1.40Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | O2 | 112.1° | 110.2° |
| C6 | C7 | C8 | 115.2° | 109.2° |
| C6 | C7 | O3 | 109.8° | 110.1° |
| C7 | C6 | C5 | 110.8° | 110.7° |
| C7 | C6 | H61 | 109.1° | 109.5° |
| C7 | C6 | H62 | 108.7° | 109.2° |
| O2 | C7 | C8 | 107.3° | 108.7° |
| O2 | C7 | O3 | 105.8° | 110.8° |
| C7 | O2 | C3 | 116.4° | 116.7° |
| C8 | C7 | O3 | 106.1° | 107.9° |
| C7 | C8 | C9 | 99.5° | 105.0° |
| C7 | C8 | H81 | 113.0° | 110.1° |
| C7 | C8 | H82 | 114.9° | 110.1° |
| C7 | O3 | C10 | 110.6° | 110.7° |
| O4 | C11 | C10 | 108.7° | 108.7° |
| O4 | C11 | C12 | 112.5° | 110.0° |
| O4 | C11 | H11 | 109.3° | 106.4° |
| C11 | O4 | HO4 | 109.5° | 114.0° |
| C10 | C11 | C12 | 113.2° | 117.2° |
| C10 | C11 | H11 | 108.5° | 107.0° |
| C11 | C10 | O3 | 105.9° | 107.6° |
| C11 | C10 | C9 | 119.1° | 111.9° |
| C11 | C10 | H10 | 104.2° | 114.0° |
| C12 | C11 | H11 | 104.4° | 106.9° |
| C11 | C12 | C13 | 113.4° | 112.5° |
| C11 | C12 | O5 | 108.7° | 108.7° |
| C11 | C12 | C42 | 113.1° | 114.0° |
| C36 | O12 | HO12 | 109.5° | 114.0° |
| O12 | C36 | C35 | 106.9° | 109.3° |
| O12 | C36 | C37 | 117.8° | 109.4° |
| O12 | C36 | O14 | 113.6° | 109.3° |
| C12 | C13 | C14 | 99.4° | 105.4° |
| C12 | C13 | H131 | 113.0° | 112.3° |
| C12 | C13 | H132 | 115.0° | 109.9° |
| C13 | C12 | O5 | 106.6° | 105.3° |
| C13 | C12 | C42 | 108.3° | 108.8° |
| C14 | C13 | H131 | 113.0° | 109.7° |
| C14 | C13 | H132 | 115.0° | 109.7° |
| C13 | C14 | C15 | 110.5° | 105.6° |
| C13 | C14 | O6 | 127.6° | 126.2° |
| H131 | C13 | H132 | 102.0° | 109.7° |
| O8 | C18 | C19 | 98.2° | 104.4° |
| O8 | C18 | C17 | 109.9° | 107.7° |
| O8 | C18 | C43 | 112.8° | 112.6° |
| C18 | O8 | C21 | 111.3° | 104.7° |
| C19 | C18 | C17 | 110.7° | 107.4° |
| C19 | C18 | C43 | 116.4° | 112.3° |
| C18 | C19 | C20 | 102.9° | 103.6° |
| C18 | C19 | H191 | 111.7° | 110.4° |
| C18 | C19 | H192 | 113.1° | 110.9° |
| C17 | C18 | C43 | 108.5° | 112.1° |
| C18 | C17 | C16 | 110.4° | 108.6° |
| C18 | C17 | H171 | 109.2° | 109.1° |
| C18 | C17 | H172 | 109.0° | 109.3° |
| C18 | C43 | H431 | 109.5° | 109.5° |
| C18 | C43 | H432 | 109.5° | 109.5° |
| C18 | C43 | H433 | 109.4° | 109.5° |
| C15 | C14 | O6 | 121.9° | 128.2° |
| C14 | C15 | O5 | 105.0° | 108.1° |
| C14 | C15 | C16 | 100.9° | 112.9° |
| C14 | C15 | H15 | 119.0° | 108.7° |
| O5 | C15 | C16 | 113.9° | 111.1° |
| O5 | C15 | H15 | 107.2° | 107.3° |
| C15 | O5 | C12 | 109.5° | 107.9° |
| C16 | C15 | H15 | 110.9° | 108.6° |
| C15 | C16 | C17 | 120.8° | 110.5° |
| C15 | C16 | O7 | 115.1° | 112.8° |
| C15 | C16 | H16 | 109.0° | 107.7° |
| C16 | C17 | H171 | 109.2° | 110.3° |
| C16 | C17 | H172 | 109.0° | 109.6° |
| C17 | C16 | O7 | 123.0° | 110.1° |
| C17 | C16 | H16 | 73.0° | 107.7° |
| H171 | C17 | H172 | 110.2° | 109.9° |
| O1 | C1 | C2 | 120.4° | 120.1° |
| O1 | C1 | O10 | 118.3° | 120.8° |
| O5 | C12 | C42 | 106.3° | 107.0° |
| C12 | C42 | H421 | 109.5° | 109.4° |
| C12 | C42 | H422 | 109.4° | 109.4° |
| C12 | C42 | H423 | 109.5° | 109.4° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H421 | C42 | H423 | 109.5° | 109.5° |
| H422 | C42 | H423 | 109.5° | 109.5° |
| O3 | C10 | C9 | 104.9° | 106.1° |
| O3 | C10 | H10 | 118.5° | 106.0° |
| C9 | C10 | H10 | 105.1° | 110.7° |
| C10 | C9 | C8 | 104.1° | 104.5° |
| C10 | C9 | H91 | 111.3° | 110.8° |
| C10 | C9 | H92 | 112.4° | 110.6° |
| C8 | C9 | H91 | 111.3° | 110.3° |
| C8 | C9 | H92 | 112.4° | 110.0° |
| C9 | C8 | H81 | 112.9° | 110.5° |
| C9 | C8 | H82 | 115.0° | 110.4° |
| H91 | C9 | H92 | 105.4° | 110.5° |
| H81 | C8 | H82 | 102.1° | 110.6° |
| O2 | C3 | C4 | 110.6° | 110.5° |
| O2 | C3 | C2 | 105.9° | 109.4° |
| O2 | C3 | H3 | 112.7° | 109.3° |
| C5 | C6 | H61 | 109.0° | 109.4° |
| C5 | C6 | H62 | 108.8° | 109.2° |
| C6 | C5 | C4 | 109.4° | 110.7° |
| C6 | C5 | H51 | 109.5° | 109.4° |
| C6 | C5 | H52 | 109.5° | 109.3° |
| H61 | C6 | H62 | 110.5° | 108.9° |
| C4 | C5 | H51 | 109.5° | 109.3° |
| C4 | C5 | H52 | 109.5° | 109.1° |
| C5 | C4 | C3 | 110.7° | 110.4° |
| C5 | C4 | H41 | 109.1° | 109.2° |
| C5 | C4 | H42 | 108.8° | 110.0° |
| H51 | C5 | H52 | 109.4° | 108.9° |
| C3 | C4 | H41 | 109.1° | 109.0° |
| C3 | C4 | H42 | 108.8° | 109.7° |
| C4 | C3 | C2 | 113.7° | 109.3° |
| C4 | C3 | H3 | 104.7° | 109.2° |
| H41 | C4 | H42 | 110.4° | 108.5° |
| C2 | C3 | H3 | 109.5° | 109.2° |
| C3 | C2 | C1 | 113.7° | 110.1° |
| C3 | C2 | C41 | 109.3° | 109.4° |
| C3 | C2 | H2 | 107.4° | 109.3° |
| C1 | C2 | C41 | 111.5° | 109.2° |
| C1 | C2 | H2 | 105.0° | 109.3° |
| C2 | C1 | O10 | 121.1° | 119.1° |
| C41 | C2 | H2 | 109.8° | 109.5° |
| C2 | C41 | H411 | 109.5° | 109.4° |
| C2 | C41 | H412 | 109.5° | 109.4° |
| C2 | C41 | H413 | 109.5° | 109.4° |
| H411 | C41 | H412 | 109.5° | 109.5° |
| H411 | C41 | H413 | 109.5° | 109.5° |
| H412 | C41 | H413 | 109.5° | 109.5° |
| C1 | O10 | C33 | 129.3° | 119.0° |
| O7 | C16 | H16 | 99.2° | 107.8° |
| C16 | O7 | C21 | 117.1° | 114.1° |
| H431 | C43 | H432 | 109.5° | 109.5° |
| H431 | C43 | H433 | 109.4° | 109.5° |
| H432 | C43 | H433 | 109.5° | 109.5° |
| C20 | C19 | H191 | 111.7° | 110.5° |
| C20 | C19 | H192 | 113.1° | 110.9° |
| C19 | C20 | C21 | 107.1° | 104.2° |
| C19 | C20 | H201 | 110.3° | 110.3° |
| C19 | C20 | H202 | 110.8° | 109.7° |
| H191 | C19 | H192 | 104.5° | 110.4° |
| O8 | C21 | C22 | 111.4° | 112.6° |
| O8 | C21 | C20 | 98.7° | 104.7° |
| O8 | C21 | O7 | 107.4° | 106.1° |
| C22 | C21 | C20 | 122.7° | 112.9° |
| C22 | C21 | O7 | 106.6° | 112.5° |
| C21 | C22 | C23 | 116.9° | 112.4° |
| C21 | C22 | O9 | 112.0° | 112.1° |
| C21 | C22 | H22 | 101.1° | 110.7° |
| C20 | C21 | O7 | 109.0° | 107.5° |
| C21 | C20 | H201 | 110.3° | 110.7° |
| C21 | C20 | H202 | 110.8° | 111.9° |
| H201 | C20 | H202 | 107.7° | 110.0° |
| C23 | C22 | O9 | 105.9° | 103.4° |
| C23 | C22 | H22 | 107.8° | 109.3° |
| C22 | C23 | C24 | 103.4° | 103.4° |
| C22 | C23 | H231 | 111.5° | 111.2° |
| C22 | C23 | H232 | 112.8° | 110.6° |
| O9 | C22 | H22 | 113.2° | 108.7° |
| C22 | O9 | C25 | 112.3° | 105.5° |
| O9 | C25 | C26 | 107.8° | 106.4° |
| O9 | C25 | C24 | 105.5° | 106.2° |
| O9 | C25 | C44 | 107.2° | 108.9° |
| C26 | C25 | C24 | 113.2° | 110.4° |
| C26 | C25 | C44 | 110.2° | 114.5° |
| C25 | C26 | C27 | 122.6° | 115.7° |
| C25 | C26 | H261 | 105.3° | 106.9° |
| C25 | C26 | H262 | 102.2° | 108.6° |
| C24 | C25 | C44 | 112.5° | 109.9° |
| C25 | C24 | C23 | 103.9° | 103.9° |
| C25 | C24 | H241 | 111.4° | 110.4° |
| C25 | C24 | H242 | 112.5° | 111.4° |
| C25 | C44 | H441 | 109.5° | 109.5° |
| C25 | C44 | H442 | 109.5° | 109.5° |
| C25 | C44 | H443 | 109.4° | 109.5° |
| H441 | C44 | H442 | 109.4° | 109.5° |
| H441 | C44 | H443 | 109.5° | 109.4° |
| H442 | C44 | H443 | 109.5° | 109.5° |
| C23 | C24 | H241 | 111.4° | 109.9° |
| C23 | C24 | H242 | 112.6° | 110.7° |
| C24 | C23 | H231 | 111.6° | 110.6° |
| C24 | C23 | H232 | 112.8° | 109.4° |
| H241 | C24 | H242 | 105.3° | 110.4° |
| H231 | C23 | H232 | 104.9° | 111.4° |
| C27 | C26 | H261 | 105.3° | 108.6° |
| C27 | C26 | H262 | 102.2° | 109.4° |
| C26 | C27 | C28 | 109.6° | 110.7° |
| C26 | C27 | C45 | 109.4° | 111.6° |
| C26 | C27 | H27 | 108.7° | 109.8° |
| H261 | C26 | H262 | 120.5° | 107.3° |
| C28 | C27 | C45 | 107.4° | 109.2° |
| C28 | C27 | H27 | 110.8° | 107.3° |
| C27 | C28 | C29 | 125.6° | 126.1° |
| C27 | C28 | H28 | 117.2° | 117.2° |
| C45 | C27 | H27 | 110.9° | 108.1° |
| C27 | C45 | H451 | 109.5° | 109.5° |
| C27 | C45 | H452 | 109.5° | 109.5° |
| C27 | C45 | H453 | 109.5° | 109.5° |
| H451 | C45 | H452 | 109.5° | 109.4° |
| H451 | C45 | H453 | 109.5° | 109.5° |
| H452 | C45 | H453 | 109.5° | 109.5° |
| C29 | C28 | H28 | 117.2° | 116.7° |
| C28 | C29 | C30 | 112.3° | 118.1° |
| C28 | C29 | C46 | 126.0° | 122.9° |
| C30 | C29 | C46 | 121.7° | 119.0° |
| C29 | C30 | C31 | 120.8° | 122.9° |
| C29 | C30 | H30 | 119.6° | 118.2° |
| C29 | C46 | H461 | 109.5° | 109.5° |
| C29 | C46 | H462 | 109.4° | 109.5° |
| C29 | C46 | H463 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.4° |
| H461 | C46 | H463 | 109.4° | 109.5° |
| H462 | C46 | H463 | 109.5° | 109.5° |
| C31 | C30 | H30 | 119.6° | 118.9° |
| C30 | C31 | C32 | 116.0° | 120.3° |
| C30 | C31 | H31 | 122.0° | 122.0° |
| C32 | C31 | H31 | 122.0° | 117.6° |
| C31 | C32 | C33 | 125.3° | 108.5° |
| C31 | C32 | O11 | 127.6° | 110.2° |
| C31 | C32 | H32 | 65.4° | 109.7° |
| C33 | C32 | O11 | 102.1° | 107.8° |
| C33 | C32 | H32 | 118.0° | 109.8° |
| C32 | C33 | C34 | 117.6° | 105.0° |
| C32 | C33 | O10 | 109.4° | 109.5° |
| C32 | C33 | H33 | 107.3° | 110.3° |
| O11 | C32 | H32 | 113.6° | 110.8° |
| C32 | O11 | C35 | 105.7° | 109.8° |
| O11 | C35 | C34 | 112.8° | 107.9° |
| O11 | C35 | C36 | 104.2° | 109.9° |
| O11 | C35 | H35 | 111.4° | 109.4° |
| C34 | C35 | C36 | 111.1° | 109.9° |
| C34 | C35 | H35 | 104.5° | 109.7° |
| C35 | C34 | C33 | 89.0° | 104.9° |
| C35 | C34 | H341 | 117.0° | 110.5° |
| C35 | C34 | H342 | 120.7° | 110.4° |
| C36 | C35 | H35 | 113.1° | 110.0° |
| C35 | C36 | C37 | 111.3° | 109.4° |
| C35 | C36 | O14 | 107.4° | 109.3° |
| C33 | C34 | H341 | 117.0° | 110.0° |
| C33 | C34 | H342 | 120.7° | 110.4° |
| C34 | C33 | O10 | 117.9° | 110.1° |
| C34 | C33 | H33 | 95.7° | 110.9° |
| H341 | C34 | H342 | 94.8° | 110.5° |
| O10 | C33 | H33 | 106.8° | 110.9° |
| C37 | C36 | O14 | 99.4° | 110.0° |
| C36 | C37 | C38 | 120.7° | 122.9° |
| C36 | C37 | O13 | 121.4° | 118.6° |
| C36 | O14 | C40 | 114.3° | 113.1° |
| O14 | C40 | C39 | 116.8° | 108.4° |
| O14 | C40 | H401 | 107.1° | 109.7° |
| O14 | C40 | H402 | 105.4° | 109.7° |
| C39 | C40 | H401 | 107.1° | 109.7° |
| C39 | C40 | H402 | 105.4° | 109.7° |
| C40 | C39 | C38 | 112.8° | 109.6° |
| C40 | C39 | H391 | 108.4° | 109.5° |
| C40 | C39 | H392 | 107.6° | 109.4° |
| H401 | C40 | H402 | 115.4° | 109.7° |
| C38 | C39 | H391 | 108.4° | 109.5° |
| C38 | C39 | H392 | 107.6° | 109.4° |
| C39 | C38 | C47 | 122.9° | 118.8° |
| C39 | C38 | C37 | 111.8° | 122.3° |
| H391 | C39 | H392 | 112.1° | 109.4° |
| C47 | C38 | C37 | 124.0° | 118.9° |
| C38 | C47 | H471 | 109.5° | 109.4° |
| C38 | C47 | H472 | 109.4° | 109.4° |
| C38 | C47 | H473 | 109.4° | 109.5° |
| C38 | C37 | O13 | 114.3° | 118.4° |
| H471 | C47 | H472 | 109.5° | 109.5° |
| H471 | C47 | H473 | 109.5° | 109.5° |
| H472 | C47 | H473 | 109.5° | 109.5° |
| C37 | O13 | HO13 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | O2 | C8 | 127.5° | 119.6° |
| C6 | C7 | O2 | O3 | 119.6° | 122.1° |
| C6 | C7 | C8 | O3 | 121.7° | 119.6° |
| C6 | C7 | O3 | C10 | 146.0° | 106.0° |
| C6 | C7 | C8 | C9 | 157.1° | 122.2° |
| C6 | C7 | C8 | H81 | 37.1° | 3.3° |
| C6 | C7 | C8 | H82 | 79.5° | 118.9° |
| C6 | C7 | O2 | C3 | 53.7° | 58.6° |
| C7 | C6 | C5 | H61 | 120.0° | 120.7° |
| C7 | C6 | C5 | H62 | 119.5° | 120.2° |
| C7 | C6 | H61 | H62 | 119.5° | 119.3° |
| C7 | C6 | C5 | C4 | 54.8° | 3.9° |
| C7 | C6 | C5 | H51 | 65.2° | 116.6° |
| C7 | C6 | C5 | H52 | 174.8° | 124.2° |
| O2 | C7 | C8 | O3 | 112.7° | 120.2° |
| O2 | C7 | O3 | C10 | 92.8° | 131.9° |
| O2 | C7 | C8 | C9 | 77.3° | 117.6° |
| O2 | C7 | C8 | H81 | 162.7° | 123.5° |
| O2 | C7 | C8 | H82 | 46.1° | 1.3° |
| O2 | C7 | C6 | C5 | 52.8° | 51.5° |
| O2 | C7 | C6 | H61 | 172.8° | 69.2° |
| O2 | C7 | C6 | H62 | 66.7° | 171.7° |
| C7 | O2 | C3 | C4 | 53.9° | 5.6° |
| C7 | O2 | C3 | C2 | 177.5° | 114.7° |
| C7 | O2 | C3 | H3 | 62.8° | 125.8° |
| C8 | C7 | O3 | C10 | 20.9° | 13.0° |
| C7 | C8 | C9 | C10 | 36.5° | 15.9° |
| C7 | C8 | C9 | H81 | 120.0° | 118.7° |
| C7 | C8 | C9 | H82 | 123.4° | 118.6° |
| C7 | C8 | C9 | H91 | 83.5° | 103.2° |
| C7 | C8 | C9 | H92 | 158.5° | 134.6° |
| C7 | C8 | H81 | H82 | 124.0° | 121.9° |
| C8 | C7 | O2 | C3 | 73.8° | 178.2° |
| C8 | C7 | C6 | C5 | 70.3° | 170.8° |
| C8 | C7 | C6 | H61 | 49.7° | 50.1° |
| C8 | C7 | C6 | H62 | 170.2° | 69.0° |
| C7 | O3 | C10 | C11 | 129.9° | 143.3° |
| C7 | O3 | C10 | C9 | 3.1° | 23.4° |
| C7 | O3 | C10 | H10 | 113.8° | 94.4° |
| O3 | C7 | C8 | C9 | 35.5° | 2.6° |
| O3 | C7 | C8 | H81 | 84.5° | 116.3° |
| O3 | C7 | C8 | H82 | 158.9° | 121.5° |
| O3 | C7 | O2 | C3 | 173.3° | 63.4° |
| O3 | C7 | C6 | C5 | 170.1° | 71.0° |
| O3 | C7 | C6 | H61 | 69.9° | 168.3° |
| O3 | C7 | C6 | H62 | 50.6° | 49.2° |
| O4 | C11 | C10 | C12 | 125.8° | 125.4° |
| O4 | C11 | C10 | H11 | 118.8° | 114.6° |
| O4 | C11 | C12 | H11 | 118.4° | 115.2° |
| O4 | C11 | C12 | C13 | 65.2° | 23.0° |
| O4 | C11 | C12 | O5 | 53.2° | 93.2° |
| O4 | C11 | C12 | C42 | 171.0° | 147.5° |
| O4 | C11 | C10 | O3 | 76.3° | 57.3° |
| O4 | C11 | C10 | C9 | 41.5° | 58.9° |
| O4 | C11 | C10 | H10 | 158.1° | 174.5° |
| C10 | C11 | C12 | H11 | 117.9° | 120.0° |
| C10 | C11 | C12 | C13 | 58.6° | 101.8° |
| C10 | C11 | C12 | O5 | 176.9° | 142.0° |
| C10 | C11 | C12 | C42 | 65.2° | 22.7° |
| C10 | C11 | O4 | HO4 | 136.5° | 60.0° |
| C11 | C10 | O3 | C9 | 126.8° | 120.0° |
| C11 | C10 | O3 | H10 | 116.3° | 122.3° |
| C11 | C10 | C9 | H10 | 116.1° | 128.4° |
| C11 | C10 | C9 | C8 | 144.1° | 140.9° |
| C11 | C10 | C9 | H91 | 24.1° | 22.2° |
| C11 | C10 | C9 | H92 | 93.9° | 100.7° |
| C11 | C12 | C13 | O5 | 119.6° | 118.2° |
| C11 | C12 | C13 | C42 | 126.4° | 127.3° |
| C11 | C12 | C13 | C14 | 148.8° | 138.9° |
| C11 | C12 | C13 | H131 | 91.2° | 19.4° |
| C11 | C12 | C13 | H132 | 25.4° | 103.0° |
| C11 | C12 | O5 | C15 | 150.7° | 149.3° |
| C11 | C12 | O5 | C42 | 122.1° | 123.6° |
| C11 | C12 | C42 | H421 | 13.9° | 60.0° |
| C11 | C12 | C42 | H422 | 133.9° | 180.0° |
| C11 | C12 | C42 | H423 | 106.1° | 60.0° |
| C12 | C11 | O4 | HO4 | 10.3° | 170.5° |
| C12 | C11 | C10 | O3 | 157.9° | 177.3° |
| C12 | C11 | C10 | C9 | 84.3° | 66.5° |
| C12 | C11 | C10 | H10 | 32.3° | 60.1° |
| H11 | C11 | C12 | C13 | 176.4° | 138.2° |
| H11 | C11 | C12 | O5 | 65.2° | 22.0° |
| H11 | C11 | C12 | C42 | 52.6° | 97.3° |
| H11 | C11 | O4 | HO4 | 105.2° | 55.0° |
| H11 | C11 | C10 | O3 | 42.5° | 57.3° |
| H11 | C11 | C10 | C9 | 160.2° | 173.5° |
| H11 | C11 | C10 | H10 | 83.2° | 59.9° |
| O12 | C36 | C35 | O11 | 67.8° | 176.5° |
| O12 | C36 | C35 | C34 | 53.9° | 65.0° |
| O12 | C36 | C35 | C37 | 129.9° | 119.8° |
| O12 | C36 | C35 | O14 | 122.3° | 119.7° |
| O12 | C36 | C35 | H35 | 171.1° | 55.9° |
| O12 | C36 | C37 | O14 | 123.1° | 120.1° |
| O12 | C36 | O14 | C40 | 61.3° | 69.9° |
| O12 | C36 | C37 | C38 | 61.1° | 104.6° |
| O12 | C36 | C37 | O13 | 141.2° | 75.4° |
| HO12 | O12 | C36 | C35 | 84.8° | 180.0° |
| HO12 | O12 | C36 | C37 | 149.1° | 60.3° |
| HO12 | O12 | C36 | O14 | 33.5° | 60.3° |
| C12 | C13 | C14 | H131 | 120.0° | 121.1° |
| C12 | C13 | C14 | H132 | 123.4° | 118.3° |
| C12 | C13 | H131 | H132 | 124.0° | 122.6° |
| C12 | C13 | C14 | C15 | 21.5° | 5.7° |
| C12 | C13 | C14 | O6 | 158.4° | 173.7° |
| C13 | C12 | O5 | C15 | 28.1° | 28.5° |
| C13 | C12 | O5 | C42 | 115.4° | 115.7° |
| C13 | C12 | C42 | H421 | 112.7° | 66.5° |
| C13 | C12 | C42 | H422 | 7.3° | 53.5° |
| C13 | C12 | C42 | H423 | 127.3° | 173.5° |
| C14 | C13 | H131 | H132 | 124.1° | 120.5° |
| C13 | C14 | C15 | O6 | 179.9° | 179.4° |
| C13 | C14 | C15 | O5 | 6.1° | 11.5° |
| C13 | C14 | C15 | C16 | 112.4° | 134.9° |
| C13 | C14 | C15 | H15 | 126.0° | 104.7° |
| C14 | C13 | C12 | O5 | 29.2° | 20.6° |
| C14 | C13 | C12 | C42 | 84.8° | 93.8° |
| H131 | C13 | C14 | C15 | 141.5° | 115.5° |
| H131 | C13 | C14 | O6 | 38.4° | 65.1° |
| H131 | C13 | C12 | O5 | 149.2° | 98.8° |
| H131 | C13 | C12 | C42 | 35.2° | 146.8° |
| H132 | C13 | C14 | C15 | 101.9° | 124.0° |
| H132 | C13 | C14 | O6 | 78.2° | 55.4° |
| H132 | C13 | C12 | O5 | 94.2° | 138.8° |
| H132 | C13 | C12 | C42 | 151.8° | 24.3° |
| O8 | C18 | C19 | C17 | 115.0° | 114.1° |
| O8 | C18 | C19 | C43 | 120.5° | 122.2° |
| O8 | C18 | C17 | C43 | 123.8° | 124.3° |
| O8 | C18 | C17 | C16 | 32.5° | 58.5° |
| O8 | C18 | C17 | H171 | 87.5° | 61.8° |
| O8 | C18 | C17 | H172 | 152.1° | 178.0° |
| O8 | C18 | C43 | H431 | 124.6° | 59.3° |
| O8 | C18 | C43 | H432 | 4.6° | 179.3° |
| O8 | C18 | C43 | H433 | 115.4° | 60.7° |
| O8 | C18 | C19 | C20 | 33.5° | 27.0° |
| O8 | C18 | C19 | H191 | 153.5° | 145.2° |
| O8 | C18 | C19 | H192 | 88.9° | 92.1° |
| C18 | O8 | C21 | C22 | 172.3° | 164.3° |
| C18 | O8 | C21 | C20 | 42.0° | 41.3° |
| C18 | O8 | C21 | O7 | 71.2° | 72.2° |
| C19 | C18 | C17 | C43 | 128.9° | 123.8° |
| C19 | C18 | C17 | C16 | 74.8° | 53.5° |
| C19 | C18 | C17 | H171 | 165.2° | 173.8° |
| C19 | C18 | C17 | H172 | 44.8° | 66.1° |
| C19 | C18 | C43 | H431 | 123.0° | 58.2° |
| C19 | C18 | C43 | H432 | 117.0° | 61.8° |
| C19 | C18 | C43 | H433 | 3.0° | 178.2° |
| C18 | C19 | C20 | H191 | 120.0° | 118.2° |
| C18 | C19 | C20 | H192 | 122.4° | 119.0° |
| C18 | C19 | H191 | H192 | 122.7° | 123.0° |
| C19 | C18 | O8 | C21 | 49.3° | 42.9° |
| C18 | C19 | C20 | C21 | 11.0° | 2.3° |
| C18 | C19 | C20 | H201 | 109.0° | 116.5° |
| C18 | C19 | C20 | H202 | 131.9° | 122.3° |
| C18 | C17 | C16 | C15 | 176.4° | 172.6° |
| C18 | C17 | C16 | H171 | 120.0° | 119.6° |
| C18 | C17 | C16 | H172 | 119.6° | 119.4° |
| C18 | C17 | H171 | H172 | 119.6° | 119.9° |
| C18 | C17 | C16 | O7 | 8.9° | 47.4° |
| C18 | C17 | C16 | H16 | 81.2° | 70.0° |
| C17 | C18 | C43 | H431 | 2.6° | 179.2° |
| C17 | C18 | C43 | H432 | 117.4° | 59.2° |
| C17 | C18 | C43 | H433 | 122.5° | 60.8° |
| C17 | C18 | C19 | C20 | 81.5° | 87.2° |
| C17 | C18 | C19 | H191 | 38.5° | 31.1° |
| C17 | C18 | C19 | H192 | 156.1° | 153.8° |
| C17 | C18 | O8 | C21 | 66.2° | 71.1° |
| C43 | C18 | C17 | C16 | 156.3° | 177.2° |
| C43 | C18 | C17 | H171 | 36.3° | 62.5° |
| C43 | C18 | C17 | H172 | 84.1° | 57.7° |
| C18 | C43 | H431 | H432 | 120.0° | 120.0° |
| C18 | C43 | H431 | H433 | 120.0° | 120.0° |
| C18 | C43 | H432 | H433 | 120.0° | 120.0° |
| C43 | C18 | C19 | C20 | 154.0° | 149.2° |
| C43 | C18 | C19 | H191 | 85.9° | 92.5° |
| C43 | C18 | C19 | H192 | 31.7° | 30.1° |
| C43 | C18 | O8 | C21 | 172.5° | 164.9° |
| C14 | C15 | O5 | C16 | 109.5° | 124.4° |
| C14 | C15 | O5 | H15 | 127.5° | 117.1° |
| C14 | C15 | C16 | H15 | 127.1° | 120.6° |
| C14 | C15 | C16 | C17 | 99.9° | 58.7° |
| C14 | C15 | O5 | C12 | 13.7° | 25.4° |
| C14 | C15 | C16 | O7 | 68.6° | 65.0° |
| C14 | C15 | C16 | H16 | 178.9° | 176.1° |
| O6 | C14 | C15 | O5 | 173.7° | 169.1° |
| O6 | C14 | C15 | C16 | 67.7° | 45.8° |
| O6 | C14 | C15 | H15 | 53.8° | 74.7° |
| O5 | C15 | C16 | H15 | 121.0° | 117.8° |
| O5 | C15 | C16 | C17 | 148.1° | 179.7° |
| C15 | O5 | C12 | C42 | 87.2° | 87.1° |
| O5 | C15 | C16 | O7 | 43.4° | 56.6° |
| O5 | C15 | C16 | H16 | 67.0° | 62.3° |
| C15 | C16 | C17 | O7 | 167.6° | 125.2° |
| C15 | C16 | C17 | H16 | 102.4° | 117.4° |
| C15 | C16 | C17 | H171 | 56.5° | 53.0° |
| C15 | C16 | C17 | H172 | 63.9° | 68.0° |
| C16 | C15 | O5 | C12 | 123.2° | 149.8° |
| C15 | C16 | O7 | H16 | 116.1° | 118.8° |
| C15 | C16 | O7 | C21 | 176.8° | 176.0° |
| H15 | C15 | C16 | C17 | 27.1° | 61.9° |
| H15 | C15 | O5 | C12 | 113.8° | 91.7° |
| H15 | C15 | C16 | O7 | 164.4° | 174.4° |
| H15 | C15 | C16 | H16 | 54.0° | 55.5° |
| C16 | C17 | H171 | H172 | 119.6° | 120.9° |
| C17 | C16 | O7 | H16 | 75.7° | 117.3° |
| C17 | C16 | O7 | C21 | 15.0° | 52.1° |
| H171 | C17 | C16 | O7 | 111.1° | 72.2° |
| H171 | C17 | C16 | H16 | 158.8° | 170.4° |
| H172 | C17 | C16 | O7 | 128.5° | 166.7° |
| H172 | C17 | C16 | H16 | 38.4° | 49.4° |
| O1 | C1 | C2 | C3 | 137.3° | 36.5° |
| O1 | C1 | C2 | O10 | 175.3° | 179.5° |
| O1 | C1 | C2 | C41 | 98.6° | 156.7° |
| O1 | C1 | C2 | H2 | 20.2° | 83.5° |
| O1 | C1 | O10 | C33 | 43.0° | 7.6° |
| O5 | C12 | C42 | H421 | 133.1° | 179.8° |
| O5 | C12 | C42 | H422 | 106.9° | 59.8° |
| O5 | C12 | C42 | H423 | 13.1° | 60.2° |
| C12 | C42 | H421 | H422 | 120.0° | 120.0° |
| C12 | C42 | H421 | H423 | 120.0° | 120.0° |
| C12 | C42 | H422 | H423 | 120.0° | 120.0° |
| H421 | C42 | H422 | H423 | 120.0° | 120.1° |
| O3 | C10 | C9 | H10 | 125.7° | 114.5° |
| O3 | C10 | C9 | C8 | 25.9° | 23.8° |
| O3 | C10 | C9 | H91 | 94.1° | 95.0° |
| O3 | C10 | C9 | H92 | 147.9° | 142.2° |
| C10 | C9 | C8 | H91 | 120.0° | 119.1° |
| C10 | C9 | C8 | H92 | 122.0° | 118.7° |
| C10 | C9 | H91 | H92 | 122.1° | 122.9° |
| C10 | C9 | C8 | H81 | 83.5° | 102.8° |
| C10 | C9 | C8 | H82 | 159.9° | 134.5° |
| H10 | C10 | C9 | C8 | 99.8° | 90.7° |
| H10 | C10 | C9 | H91 | 140.2° | 150.5° |
| H10 | C10 | C9 | H92 | 22.2° | 27.6° |
| C8 | C9 | H91 | H92 | 122.2° | 121.9° |
| C9 | C8 | H81 | H82 | 124.0° | 122.6° |
| H91 | C9 | C8 | H81 | 156.5° | 138.1° |
| H91 | C9 | C8 | H82 | 39.9° | 15.4° |
| H92 | C9 | C8 | H81 | 38.5° | 16.0° |
| H92 | C9 | C8 | H82 | 78.1° | 106.7° |
| O2 | C3 | C4 | C5 | 54.3° | 51.6° |
| O2 | C3 | C4 | C2 | 119.0° | 120.4° |
| O2 | C3 | C4 | H3 | 121.6° | 120.2° |
| O2 | C3 | C4 | H41 | 174.3° | 171.6° |
| O2 | C3 | C4 | H42 | 65.2° | 69.7° |
| O2 | C3 | C2 | H3 | 121.7° | 119.5° |
| O2 | C3 | C2 | C1 | 172.4° | 148.7° |
| O2 | C3 | C2 | C41 | 62.3° | 28.7° |
| O2 | C3 | C2 | H2 | 56.7° | 91.2° |
| C5 | C6 | H61 | H62 | 119.5° | 119.2° |
| C6 | C5 | C4 | H51 | 120.0° | 120.6° |
| C6 | C5 | C4 | H52 | 120.0° | 120.4° |
| C6 | C5 | H51 | H52 | 120.0° | 119.5° |
| C6 | C5 | C4 | C3 | 55.7° | 55.1° |
| C6 | C5 | C4 | H41 | 175.7° | 174.9° |
| C6 | C5 | C4 | H42 | 63.8° | 66.1° |
| H61 | C6 | C5 | C4 | 174.8° | 124.7° |
| H61 | C6 | C5 | H51 | 54.8° | 4.1° |
| H61 | C6 | C5 | H52 | 65.2° | 115.1° |
| H62 | C6 | C5 | C4 | 64.7° | 116.3° |
| H62 | C6 | C5 | H51 | 175.3° | 123.2° |
| H62 | C6 | C5 | H52 | 55.3° | 4.0° |
| C4 | C5 | H51 | H52 | 120.0° | 119.2° |
| C5 | C4 | C3 | H41 | 120.0° | 120.0° |
| C5 | C4 | C3 | H42 | 119.5° | 121.4° |
| C5 | C4 | H41 | H42 | 119.5° | 119.9° |
| C5 | C4 | C3 | C2 | 173.3° | 172.1° |
| C5 | C4 | C3 | H3 | 67.3° | 68.6° |
| H51 | C5 | C4 | C3 | 64.3° | 65.5° |
| H51 | C5 | C4 | H41 | 55.7° | 54.3° |
| H51 | C5 | C4 | H42 | 176.3° | 173.3° |
| H52 | C5 | C4 | C3 | 175.7° | 175.4° |
| H52 | C5 | C4 | H41 | 64.3° | 64.7° |
| H52 | C5 | C4 | H42 | 56.3° | 54.3° |
| C3 | C4 | H41 | H42 | 119.5° | 119.4° |
| C4 | C3 | C2 | H3 | 116.7° | 119.4° |
| C4 | C3 | C2 | C1 | 50.8° | 90.2° |
| C4 | C3 | C2 | C41 | 176.0° | 149.7° |
| C4 | C3 | C2 | H2 | 64.9° | 29.8° |
| H41 | C4 | C3 | C2 | 66.7° | 67.9° |
| H41 | C4 | C3 | H3 | 52.7° | 51.4° |
| H42 | C4 | C3 | C2 | 53.8° | 50.7° |
| H42 | C4 | C3 | H3 | 173.2° | 170.1° |
| C3 | C2 | C1 | C41 | 124.1° | 120.2° |
| C3 | C2 | C1 | H2 | 117.1° | 120.0° |
| C3 | C2 | C41 | H2 | 117.6° | 119.8° |
| C3 | C2 | C41 | H411 | 32.2° | 60.0° |
| C3 | C2 | C41 | H412 | 87.7° | 180.0° |
| C3 | C2 | C41 | H413 | 152.2° | 60.0° |
| C3 | C2 | C1 | O10 | 38.0° | 144.0° |
| H3 | C3 | C2 | C1 | 65.8° | 29.2° |
| H3 | C3 | C2 | C41 | 59.4° | 90.8° |
| H3 | C3 | C2 | H2 | 178.5° | 149.2° |
| C1 | C2 | C41 | H2 | 115.9° | 119.7° |
| C1 | C2 | C41 | H411 | 158.8° | 60.5° |
| C1 | C2 | C41 | H412 | 38.8° | 59.4° |
| C1 | C2 | C41 | H413 | 81.2° | 179.4° |
| C2 | C1 | O10 | C33 | 141.6° | 171.9° |
| C2 | C41 | H411 | H412 | 120.0° | 119.9° |
| C2 | C41 | H411 | H413 | 120.0° | 120.0° |
| C2 | C41 | H412 | H413 | 120.0° | 120.0° |
| C41 | C2 | C1 | O10 | 86.1° | 23.8° |
| H2 | C2 | C41 | H411 | 85.3° | 179.8° |
| H2 | C2 | C41 | H412 | 154.7° | 60.2° |
| H2 | C2 | C41 | H413 | 34.7° | 59.8° |
| H2 | C2 | C1 | O10 | 155.1° | 96.0° |
| H411 | C41 | H412 | H413 | 120.0° | 120.1° |
| C1 | O10 | C33 | C32 | 61.7° | 134.3° |
| C1 | O10 | C33 | C34 | 160.3° | 110.8° |
| C1 | O10 | C33 | H33 | 54.2° | 12.3° |
| C16 | O7 | C21 | O8 | 42.7° | 64.6° |
| C16 | O7 | C21 | C22 | 162.3° | 171.8° |
| C16 | O7 | C21 | C20 | 63.3° | 47.0° |
| H16 | C16 | O7 | C21 | 60.7° | 65.2° |
| H431 | C43 | H432 | H433 | 120.0° | 120.0° |
| C20 | C19 | H191 | H192 | 122.7° | 123.1° |
| C19 | C20 | C21 | O8 | 15.7° | 22.9° |
| C19 | C20 | C21 | C22 | 138.2° | 145.8° |
| C19 | C20 | C21 | H201 | 120.0° | 118.5° |
| C19 | C20 | C21 | H202 | 120.9° | 118.5° |
| C19 | C20 | C21 | O7 | 96.3° | 89.6° |
| C19 | C20 | H201 | H202 | 121.0° | 121.1° |
| H191 | C19 | C20 | C21 | 131.0° | 120.5° |
| H191 | C19 | C20 | H201 | 11.0° | 1.7° |
| H191 | C19 | C20 | H202 | 108.1° | 119.6° |
| H192 | C19 | C20 | C21 | 111.4° | 116.7° |
| H192 | C19 | C20 | H201 | 128.6° | 124.5° |
| H192 | C19 | C20 | H202 | 9.5° | 3.2° |
| O8 | C21 | C22 | C20 | 116.5° | 118.3° |
| O8 | C21 | C22 | O7 | 117.0° | 119.8° |
| O8 | C21 | C20 | O7 | 111.9° | 112.5° |
| O8 | C21 | C20 | H201 | 135.7° | 141.4° |
| O8 | C21 | C20 | H202 | 105.2° | 95.5° |
| O8 | C21 | C22 | C23 | 173.6° | 94.9° |
| O8 | C21 | C22 | O9 | 64.0° | 21.1° |
| O8 | C21 | C22 | H22 | 56.9° | 142.7° |
| C22 | C21 | C20 | O7 | 125.5° | 124.6° |
| C22 | C21 | C20 | H201 | 101.8° | 95.7° |
| C22 | C21 | C20 | H202 | 17.3° | 27.3° |
| C21 | C22 | C23 | O9 | 125.6° | 121.1° |
| C21 | C22 | C23 | H22 | 113.0° | 123.2° |
| C21 | C22 | O9 | H22 | 113.6° | 122.7° |
| C21 | C22 | O9 | C25 | 139.2° | 164.3° |
| C21 | C22 | C23 | C24 | 150.9° | 156.6° |
| C21 | C22 | C23 | H231 | 89.0° | 84.7° |
| C21 | C22 | C23 | H232 | 28.7° | 39.6° |
| C21 | C20 | H201 | H202 | 120.9° | 124.1° |
| C20 | C21 | C22 | C23 | 70.0° | 23.4° |
| C20 | C21 | C22 | O9 | 52.5° | 139.4° |
| C20 | C21 | C22 | H22 | 173.4° | 99.0° |
| O7 | C21 | C20 | H201 | 23.8° | 28.9° |
| O7 | C21 | C20 | H202 | 142.8° | 151.9° |
| O7 | C21 | C22 | C23 | 56.6° | 145.3° |
| O7 | C21 | C22 | O9 | 179.1° | 98.7° |
| O7 | C21 | C22 | H22 | 60.1° | 22.8° |
| C23 | C22 | O9 | H22 | 117.9° | 116.0° |
| C23 | C22 | O9 | C25 | 10.7° | 43.0° |
| C22 | C23 | C24 | C25 | 29.9° | 15.1° |
| C22 | C23 | C24 | H231 | 120.0° | 119.1° |
| C22 | C23 | C24 | H232 | 122.2° | 117.9° |
| C22 | C23 | C24 | H241 | 149.9° | 133.3° |
| C22 | C23 | C24 | H242 | 92.1° | 104.5° |
| C22 | C23 | H231 | H232 | 122.5° | 123.8° |
| C22 | O9 | C25 | C26 | 129.8° | 84.4° |
| C22 | O9 | C25 | C24 | 8.6° | 33.3° |
| C22 | O9 | C25 | C44 | 111.6° | 151.7° |
| O9 | C22 | C23 | C24 | 25.3° | 35.5° |
| O9 | C22 | C23 | H231 | 145.4° | 154.2° |
| O9 | C22 | C23 | H232 | 96.9° | 81.5° |
| H22 | C22 | O9 | C25 | 107.2° | 73.0° |
| H22 | C22 | C23 | C24 | 96.1° | 80.1° |
| H22 | C22 | C23 | H231 | 23.9° | 38.6° |
| H22 | C22 | C23 | H232 | 141.7° | 162.8° |
| O9 | C25 | C26 | C24 | 116.3° | 114.8° |
| O9 | C25 | C26 | C44 | 116.7° | 120.4° |
| O9 | C25 | C24 | C44 | 116.6° | 117.7° |
| O9 | C25 | C44 | H441 | 7.8° | 60.7° |
| O9 | C25 | C44 | H442 | 112.2° | 179.3° |
| O9 | C25 | C44 | H443 | 127.8° | 59.3° |
| O9 | C25 | C24 | C23 | 24.2° | 9.9° |
| O9 | C25 | C24 | H241 | 144.2° | 107.9° |
| O9 | C25 | C24 | H242 | 97.9° | 129.0° |
| O9 | C25 | C26 | C27 | 177.3° | 151.1° |
| O9 | C25 | C26 | H261 | 57.2° | 30.1° |
| O9 | C25 | C26 | H262 | 69.4° | 85.4° |
| C26 | C25 | C24 | C44 | 125.8° | 127.3° |
| C26 | C25 | C44 | H441 | 124.8° | 58.3° |
| C26 | C25 | C44 | H442 | 4.9° | 61.8° |
| C26 | C25 | C44 | H443 | 115.2° | 178.2° |
| C26 | C25 | C24 | C23 | 141.8° | 105.1° |
| C26 | C25 | C24 | H241 | 98.2° | 137.2° |
| C26 | C25 | C24 | H242 | 19.8° | 14.1° |
| C25 | C26 | C27 | H261 | 120.0° | 120.1° |
| C25 | C26 | C27 | H262 | 113.3° | 123.1° |
| C25 | C26 | H261 | H262 | 114.5° | 116.4° |
| C25 | C26 | C27 | C28 | 76.6° | 149.6° |
| C25 | C26 | C27 | C45 | 165.9° | 88.6° |
| C25 | C26 | C27 | H27 | 44.6° | 31.2° |
| C24 | C25 | C44 | H441 | 107.7° | 176.7° |
| C24 | C25 | C44 | H442 | 132.3° | 63.3° |
| C24 | C25 | C44 | H443 | 12.2° | 56.7° |
| C25 | C24 | C23 | H241 | 120.0° | 118.1° |
| C25 | C24 | C23 | H242 | 122.0° | 119.7° |
| C25 | C24 | H241 | H242 | 122.2° | 123.6° |
| C25 | C24 | C23 | H231 | 149.9° | 134.2° |
| C25 | C24 | C23 | H232 | 92.3° | 102.7° |
| C24 | C25 | C26 | C27 | 66.5° | 94.0° |
| C24 | C25 | C26 | H261 | 173.5° | 144.9° |
| C24 | C25 | C26 | H262 | 46.8° | 29.5° |
| C25 | C44 | H441 | H442 | 120.0° | 120.0° |
| C25 | C44 | H441 | H443 | 120.0° | 120.0° |
| C25 | C44 | H442 | H443 | 120.0° | 120.0° |
| C44 | C25 | C24 | C23 | 92.4° | 127.6° |
| C44 | C25 | C24 | H241 | 27.6° | 9.8° |
| C44 | C25 | C24 | H242 | 145.5° | 113.3° |
| C44 | C25 | C26 | C27 | 60.5° | 30.7° |
| C44 | C25 | C26 | H261 | 59.5° | 90.3° |
| C44 | C25 | C26 | H262 | 173.9° | 154.2° |
| H441 | C44 | H442 | H443 | 120.0° | 119.9° |
| C23 | C24 | H241 | H242 | 122.3° | 122.4° |
| C24 | C23 | H231 | H232 | 122.4° | 121.9° |
| H241 | C24 | C23 | H231 | 90.1° | 107.6° |
| H241 | C24 | C23 | H232 | 27.7° | 15.4° |
| H242 | C24 | C23 | H231 | 27.9° | 14.6° |
| H242 | C24 | C23 | H232 | 145.6° | 137.6° |
| C27 | C26 | H261 | H262 | 114.6° | 118.2° |
| C26 | C27 | C28 | C45 | 118.8° | 123.2° |
| C26 | C27 | C28 | H27 | 120.0° | 119.8° |
| C26 | C27 | C45 | H27 | 119.9° | 120.9° |
| C26 | C27 | C45 | H451 | 8.1° | 54.7° |
| C26 | C27 | C45 | H452 | 111.9° | 174.6° |
| C26 | C27 | C45 | H453 | 128.1° | 65.4° |
| C26 | C27 | C28 | C29 | 101.1° | 58.8° |
| C26 | C27 | C28 | H28 | 78.9° | 121.8° |
| H261 | C26 | C27 | C28 | 163.4° | 90.3° |
| H261 | C26 | C27 | C45 | 45.9° | 31.5° |
| H261 | C26 | C27 | H27 | 75.4° | 151.3° |
| H262 | C26 | C27 | C28 | 36.7° | 26.5° |
| H262 | C26 | C27 | C45 | 80.8° | 148.3° |
| H262 | C26 | C27 | H27 | 157.9° | 91.9° |
| C28 | C27 | C45 | H27 | 121.1° | 116.5° |
| C28 | C27 | C45 | H451 | 127.1° | 68.0° |
| C28 | C27 | C45 | H452 | 7.1° | 51.9° |
| C28 | C27 | C45 | H453 | 113.0° | 172.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.5° |
| C27 | C28 | C29 | C30 | 178.7° | 178.1° |
| C27 | C28 | C29 | C46 | 0.7° | 3.4° |
| C27 | C45 | H451 | H452 | 120.0° | 120.0° |
| C27 | C45 | H451 | H453 | 120.0° | 120.1° |
| C27 | C45 | H452 | H453 | 120.0° | 120.0° |
| C45 | C27 | C28 | C29 | 140.0° | 64.4° |
| C45 | C27 | C28 | H28 | 39.9° | 115.1° |
| H27 | C27 | C45 | H451 | 111.8° | 175.5° |
| H27 | C27 | C45 | H452 | 128.2° | 64.5° |
| H27 | C27 | C45 | H453 | 8.2° | 55.5° |
| H27 | C27 | C28 | C29 | 18.8° | 178.6° |
| H27 | C27 | C28 | H28 | 161.2° | 1.9° |
| H451 | C45 | H452 | H453 | 120.0° | 120.0° |
| C28 | C29 | C30 | C46 | 179.5° | 178.6° |
| C28 | C29 | C46 | H461 | 57.8° | 95.4° |
| C28 | C29 | C46 | H462 | 62.2° | 144.7° |
| C28 | C29 | C46 | H463 | 177.8° | 24.6° |
| C28 | C29 | C30 | C31 | 178.1° | 167.1° |
| C28 | C29 | C30 | H30 | 1.9° | 11.9° |
| H28 | C28 | C29 | C30 | 1.3° | 1.4° |
| H28 | C28 | C29 | C46 | 179.3° | 177.2° |
| C30 | C29 | C46 | H461 | 121.6° | 83.1° |
| C30 | C29 | C46 | H462 | 118.3° | 36.8° |
| C30 | C29 | C46 | H463 | 1.7° | 156.8° |
| C29 | C30 | C31 | H30 | 180.0° | 179.0° |
| C29 | C30 | C31 | C32 | 174.9° | 177.2° |
| C29 | C30 | C31 | H31 | 5.1° | 4.5° |
| C29 | C46 | H461 | H462 | 120.0° | 120.0° |
| C29 | C46 | H461 | H463 | 120.0° | 120.0° |
| C29 | C46 | H462 | H463 | 120.0° | 120.0° |
| C46 | C29 | C30 | C31 | 1.4° | 14.3° |
| C46 | C29 | C30 | H30 | 178.6° | 166.7° |
| H461 | C46 | H462 | H463 | 120.0° | 120.0° |
| C30 | C31 | C32 | H31 | 180.0° | 178.3° |
| C30 | C31 | C32 | C33 | 164.0° | 150.8° |
| C30 | C31 | C32 | O11 | 13.6° | 91.3° |
| C30 | C31 | C32 | H32 | 88.0° | 30.9° |
| H30 | C30 | C31 | C32 | 5.1° | 3.7° |
| H30 | C30 | C31 | H31 | 174.9° | 174.5° |
| C31 | C32 | C33 | O11 | 156.4° | 119.4° |
| C31 | C32 | C33 | H32 | 78.4° | 119.8° |
| C31 | C32 | O11 | H32 | 76.3° | 121.6° |
| C31 | C32 | O11 | C35 | 161.5° | 97.2° |
| C31 | C32 | C33 | C34 | 173.4° | 107.9° |
| C31 | C32 | C33 | O10 | 48.4° | 10.3° |
| C31 | C32 | C33 | H33 | 67.2° | 132.6° |
| H31 | C31 | C32 | C33 | 16.0° | 30.9° |
| H31 | C31 | C32 | O11 | 166.4° | 87.0° |
| H31 | C31 | C32 | H32 | 91.9° | 150.8° |
| C33 | C32 | O11 | H32 | 128.1° | 120.1° |
| C33 | C32 | O11 | C35 | 5.9° | 21.1° |
| C32 | C33 | C34 | C35 | 36.2° | 1.4° |
| C32 | C33 | C34 | O10 | 134.6° | 117.7° |
| C32 | C33 | C34 | H33 | 112.9° | 119.1° |
| C32 | C33 | C34 | H341 | 83.8° | 117.4° |
| C32 | C33 | C34 | H342 | 161.9° | 120.3° |
| C32 | C33 | O10 | H33 | 115.9° | 121.9° |
| C32 | O11 | C35 | C34 | 17.0° | 22.1° |
| C32 | O11 | C35 | C36 | 137.6° | 141.9° |
| C32 | O11 | C35 | H35 | 100.2° | 97.2° |
| O11 | C32 | C33 | C34 | 30.2° | 11.5° |
| O11 | C32 | C33 | O10 | 108.0° | 129.7° |
| O11 | C32 | C33 | H33 | 136.4° | 108.1° |
| H32 | C32 | O11 | C35 | 122.2° | 141.3° |
| H32 | C32 | C33 | C34 | 95.0° | 132.3° |
| H32 | C32 | C33 | O10 | 126.8° | 109.5° |
| H32 | C32 | C33 | H33 | 11.2° | 12.7° |
| O11 | C35 | C34 | C36 | 116.5° | 119.8° |
| O11 | C35 | C34 | H35 | 121.2° | 119.1° |
| O11 | C35 | C36 | H35 | 121.1° | 120.6° |
| O11 | C35 | C34 | C33 | 29.7° | 13.8° |
| O11 | C35 | C34 | H341 | 90.3° | 104.7° |
| O11 | C35 | C34 | H342 | 155.4° | 132.7° |
| O11 | C35 | C36 | C37 | 162.3° | 56.7° |
| O11 | C35 | C36 | O14 | 54.5° | 63.9° |
| C34 | C35 | C36 | H35 | 117.2° | 120.9° |
| C35 | C34 | C33 | H341 | 120.0° | 118.8° |
| C35 | C34 | C33 | H342 | 125.7° | 118.9° |
| C35 | C34 | H341 | H342 | 128.2° | 122.5° |
| C35 | C34 | C33 | O10 | 98.4° | 116.4° |
| C35 | C34 | C33 | H33 | 149.1° | 120.5° |
| C34 | C35 | C36 | C37 | 76.0° | 175.3° |
| C34 | C35 | C36 | O14 | 176.2° | 54.7° |
| C36 | C35 | C34 | C33 | 146.2° | 133.7° |
| C36 | C35 | C34 | H341 | 26.3° | 15.2° |
| C36 | C35 | C34 | H342 | 88.1° | 107.4° |
| C35 | C36 | C37 | O14 | 112.9° | 120.1° |
| C35 | C36 | O14 | C40 | 179.3° | 170.4° |
| C35 | C36 | C37 | C38 | 174.9° | 135.7° |
| C35 | C36 | C37 | O13 | 17.3° | 44.3° |
| H35 | C35 | C34 | C33 | 91.4° | 105.3° |
| H35 | C35 | C34 | H341 | 148.6° | 136.2° |
| H35 | C35 | C34 | H342 | 34.2° | 13.7° |
| H35 | C35 | C36 | C37 | 41.2° | 63.9° |
| H35 | C35 | C36 | O14 | 66.6° | 175.6° |
| C33 | C34 | H341 | H342 | 128.2° | 122.1° |
| C34 | C33 | O10 | H33 | 106.1° | 123.1° |
| H341 | C34 | C33 | O10 | 141.6° | 124.8° |
| H341 | C34 | C33 | H33 | 29.1° | 1.7° |
| H342 | C34 | C33 | O10 | 27.3° | 2.6° |
| H342 | C34 | C33 | H33 | 85.2° | 120.5° |
| C37 | C36 | O14 | C40 | 64.7° | 50.2° |
| C36 | C37 | C38 | C39 | 44.8° | 0.3° |
| C36 | C37 | C38 | C47 | 147.6° | 179.7° |
| C36 | C37 | C38 | O13 | 159.1° | 180.0° |
| C36 | C37 | O13 | HO13 | 128.5° | 180.0° |
| C36 | O14 | C40 | C39 | 57.4° | 68.4° |
| C36 | O14 | C40 | H401 | 62.6° | 51.3° |
| C36 | O14 | C40 | H402 | 174.0° | 171.9° |
| O14 | C36 | C37 | C38 | 62.0° | 15.5° |
| O14 | C36 | C37 | O13 | 95.7° | 164.5° |
| O14 | C40 | C39 | H401 | 120.0° | 119.7° |
| O14 | C40 | C39 | H402 | 116.6° | 119.7° |
| O14 | C40 | H401 | H402 | 116.9° | 120.5° |
| O14 | C40 | C39 | C38 | 32.3° | 47.9° |
| O14 | C40 | C39 | H391 | 152.3° | 168.0° |
| O14 | C40 | C39 | H392 | 86.2° | 72.1° |
| C39 | C40 | H401 | H402 | 117.0° | 120.5° |
| C40 | C39 | C38 | H391 | 120.0° | 120.1° |
| C40 | C39 | C38 | H392 | 118.6° | 120.0° |
| C40 | C39 | H391 | H392 | 118.6° | 119.9° |
| C40 | C39 | C38 | C47 | 167.0° | 163.4° |
| C40 | C39 | C38 | C37 | 25.2° | 16.6° |
| H401 | C40 | C39 | C38 | 87.7° | 71.8° |
| H401 | C40 | C39 | H391 | 32.3° | 48.3° |
| H401 | C40 | C39 | H392 | 153.8° | 168.2° |
| H402 | C40 | C39 | C38 | 148.9° | 167.7° |
| H402 | C40 | C39 | H391 | 91.1° | 72.2° |
| H402 | C40 | C39 | H392 | 30.4° | 47.6° |
| C38 | C39 | H391 | H392 | 118.6° | 119.9° |
| C39 | C38 | C47 | C37 | 166.3° | 180.0° |
| C39 | C38 | C47 | H471 | 83.8° | 0.0° |
| C39 | C38 | C47 | H472 | 36.2° | 120.0° |
| C39 | C38 | C47 | H473 | 156.3° | 120.0° |
| C39 | C38 | C37 | O13 | 114.3° | 179.7° |
| H391 | C39 | C38 | C47 | 47.0° | 43.3° |
| H391 | C39 | C38 | C37 | 145.2° | 136.7° |
| H392 | C39 | C38 | C47 | 74.5° | 76.6° |
| H392 | C39 | C38 | C37 | 93.3° | 103.4° |
| C38 | C47 | H471 | H472 | 120.0° | 120.0° |
| C38 | C47 | H471 | H473 | 120.0° | 120.0° |
| C38 | C47 | H472 | H473 | 120.0° | 120.0° |
| C47 | C38 | C37 | O13 | 53.3° | 0.3° |
| C37 | C38 | C47 | H471 | 109.9° | 180.0° |
| C37 | C38 | C47 | H472 | 130.1° | 60.0° |
| C37 | C38 | C47 | H473 | 10.1° | 60.0° |
| C38 | C37 | O13 | HO13 | 72.5° | 0.1° |
| H471 | C47 | H472 | H473 | 120.0° | 120.0° |
