SPX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O40 | C40 | doub | 1.22Å | 1.21Å | |
| C40 | C39 | sing | 1.48Å | 1.50Å | |
| C40 | O11 | sing | 1.37Å | 1.38Å | |
| C39 | C9 | doub | 1.33Å | 1.33Å | |
| C39 | H39 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.50Å | 1.56Å | |
| C9 | C8 | sing | 1.51Å | 1.48Å | |
| C10 | O10 | sing | 1.43Å | 1.42Å | |
| C10 | C11 | sing | 1.52Å | 1.59Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| O10 | H5 | sing | 0.97Å | 0.95Å | |
| C8 | C7 | sing | 1.53Å | 1.43Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C7 | O7 | sing | 1.43Å | 1.45Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | H7 | sing | 1.09Å | 1.11Å | |
| O7 | C48 | sing | 1.43Å | 1.44Å | |
| C48 | H481 | sing | 1.09Å | 1.12Å | |
| C48 | H482 | sing | 1.09Å | 1.11Å | |
| C48 | H483 | sing | 1.09Å | 1.12Å | |
| C6 | C5 | sing | 1.50Å | 1.44Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C5 | C38 | sing | 1.51Å | 1.54Å | |
| C5 | C4 | doub | 1.33Å | 1.36Å | |
| C38 | H381 | sing | 1.09Å | 1.11Å | |
| C38 | H382 | sing | 1.09Å | 1.11Å | |
| C38 | H383 | sing | 1.09Å | 1.12Å | |
| C4 | C3 | sing | 1.46Å | 1.53Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | doub | 1.35Å | 1.34Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | C1 | sing | 1.42Å | 1.49Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | O25 | sing | 1.35Å | 1.33Å | |
| O25 | C25 | sing | 1.43Å | 1.49Å | |
| O11 | C11 | sing | 1.46Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.58Å | |
| C11 | H11 | sing | 1.09Å | 1.12Å | |
| C12 | C41 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C41 | H411 | sing | 1.09Å | 1.11Å | |
| C41 | H412 | sing | 1.09Å | 1.12Å | |
| C41 | H413 | sing | 1.09Å | 1.11Å | |
| C13 | O13 | sing | 1.43Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.44Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| O13 | C49 | sing | 1.43Å | 1.41Å | |
| C49 | H491 | sing | 1.09Å | 1.12Å | |
| C49 | H492 | sing | 1.09Å | 1.11Å | |
| C49 | H493 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | O15 | sing | 1.43Å | 1.45Å | |
| C15 | C16 | sing | 1.51Å | 1.44Å | |
| C15 | H15 | sing | 1.09Å | 1.12Å | |
| O15 | C50 | sing | 1.43Å | 1.50Å | |
| C50 | H501 | sing | 1.09Å | 1.11Å | |
| C50 | H502 | sing | 1.09Å | 1.12Å | |
| C50 | H503 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | doub | 1.31Å | 1.34Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C42 | sing | 1.53Å | 1.47Å | |
| C18 | C19 | sing | 1.53Å | 1.60Å | |
| C18 | H18 | sing | 1.09Å | 1.11Å | |
| C42 | H421 | sing | 1.09Å | 1.12Å | |
| C42 | H422 | sing | 1.09Å | 1.12Å | |
| C42 | H423 | sing | 1.09Å | 1.11Å | |
| C19 | O19 | sing | 1.43Å | 1.40Å | |
| C19 | C20 | sing | 1.53Å | 1.56Å | |
| C19 | H19 | sing | 1.09Å | 1.11Å | |
| O19 | H1 | sing | 0.97Å | 0.95Å | |
| C20 | C21 | sing | 1.53Å | 1.47Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C21 | O21 | sing | 1.43Å | 1.39Å | |
| C21 | C22 | sing | 1.51Å | 1.43Å | |
| C21 | H21 | sing | 1.09Å | 1.11Å | |
| O21 | C51 | sing | 1.43Å | 1.36Å | |
| C51 | H511 | sing | 1.09Å | 1.11Å | |
| C51 | H512 | sing | 1.09Å | 1.12Å | |
| C51 | H513 | sing | 1.09Å | 1.11Å | |
| C22 | C23 | doub | 1.31Å | 1.31Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C43 | sing | 1.53Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C24 | H24 | sing | 1.09Å | 1.11Å | |
| C43 | H431 | sing | 1.09Å | 1.12Å | |
| C43 | H432 | sing | 1.09Å | 1.11Å | |
| C43 | H433 | sing | 1.09Å | 1.11Å | |
| C25 | C26 | sing | 1.53Å | 1.63Å | |
| C25 | H25 | sing | 1.09Å | 1.12Å | |
| C26 | C44 | sing | 1.53Å | 1.60Å | |
| C26 | C27 | sing | 1.53Å | 1.50Å | |
| C26 | H26 | sing | 1.09Å | 1.11Å | |
| C44 | H441 | sing | 1.09Å | 1.12Å | |
| C44 | H442 | sing | 1.09Å | 1.11Å | |
| C44 | H443 | sing | 1.09Å | 1.12Å | |
| C27 | O27 | sing | 1.43Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.63Å | |
| C27 | H27 | sing | 1.09Å | 1.11Å | |
| O27 | C52 | sing | 1.43Å | 1.44Å | |
| C52 | H521 | sing | 1.09Å | 1.11Å | |
| C52 | H522 | sing | 1.09Å | 1.12Å | |
| C52 | H523 | sing | 1.09Å | 1.11Å | |
| C28 | C45 | sing | 1.53Å | 1.56Å | |
| C28 | C29 | sing | 1.53Å | 1.49Å | |
| C28 | H28 | sing | 1.09Å | 1.11Å | |
| C45 | H451 | sing | 1.09Å | 1.12Å | |
| C45 | H452 | sing | 1.09Å | 1.11Å | |
| C45 | H453 | sing | 1.09Å | 1.12Å | |
| C29 | C30 | sing | 1.53Å | 1.55Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.11Å | |
| C30 | C31 | sing | 1.51Å | 1.51Å | |
| C30 | H301 | sing | 1.09Å | 1.12Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| C31 | O31 | doub | 1.21Å | 1.22Å | |
| C31 | C32 | sing | 1.51Å | 1.56Å | |
| C32 | C46 | sing | 1.53Å | 1.56Å | |
| C32 | C33 | sing | 1.53Å | 1.61Å | |
| C32 | H32 | sing | 1.09Å | 1.12Å | |
| C46 | H461 | sing | 1.09Å | 1.12Å | |
| C46 | H462 | sing | 1.09Å | 1.11Å | |
| C46 | H463 | sing | 1.09Å | 1.11Å | |
| C33 | O33 | sing | 1.43Å | 1.42Å | |
| C33 | C34 | sing | 1.53Å | 1.65Å | |
| C33 | H33 | sing | 1.09Å | 1.11Å | |
| O33 | C53 | sing | 1.43Å | 1.44Å | |
| C53 | H531 | sing | 1.09Å | 1.12Å | |
| C53 | H532 | sing | 1.09Å | 1.11Å | |
| C53 | H533 | sing | 1.09Å | 1.11Å | |
| C34 | C35 | sing | 1.51Å | 1.54Å | |
| C34 | H341 | sing | 1.09Å | 1.12Å | |
| C34 | H342 | sing | 1.09Å | 1.11Å | |
| C35 | C36 | doub | 1.32Å | 1.37Å | |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C36 | N36 | sing | 1.39Å | 1.49Å | |
| C36 | H36 | sing | 1.08Å | 1.10Å | |
| N36 | C47 | sing | 1.47Å | 1.42Å | |
| N36 | C37 | sing | 1.35Å | 1.42Å | |
| C47 | H471 | sing | 1.09Å | 1.12Å | |
| C47 | H472 | sing | 1.09Å | 1.11Å | |
| C47 | H473 | sing | 1.09Å | 1.12Å | |
| C37 | O37 | doub | 1.21Å | 1.23Å | |
| C37 | H37 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O40 | C40 | C39 | 120.4° | 122.2° |
| O40 | C40 | O11 | 119.5° | 122.2° |
| C39 | C40 | O11 | 120.0° | 115.6° |
| C40 | C39 | C9 | 122.0° | 119.9° |
| C40 | C39 | H39 | 125.2° | 120.0° |
| C40 | O11 | C11 | 117.1° | 114.7° |
| C9 | C39 | H39 | 112.8° | 120.1° |
| C39 | C9 | C10 | 118.9° | 122.8° |
| C39 | C9 | C8 | 112.8° | 118.5° |
| C10 | C9 | C8 | 128.2° | 118.8° |
| C9 | C10 | O10 | 111.4° | 109.1° |
| C9 | C10 | C11 | 112.1° | 111.2° |
| C9 | C10 | H10 | 113.8° | 109.1° |
| C9 | C8 | C7 | 110.6° | 109.8° |
| C9 | C8 | H81 | 111.8° | 109.4° |
| C9 | C8 | H82 | 111.8° | 109.4° |
| O10 | C10 | C11 | 123.6° | 109.1° |
| O10 | C10 | H10 | 97.4° | 109.1° |
| C10 | O10 | H5 | 111.4° | 106.8° |
| C11 | C10 | H10 | 96.4° | 109.2° |
| C10 | C11 | O11 | 108.1° | 108.7° |
| C10 | C11 | C12 | 104.0° | 109.9° |
| C10 | C11 | H11 | 114.0° | 110.2° |
| C7 | C8 | H81 | 111.8° | 109.4° |
| C7 | C8 | H82 | 111.8° | 109.5° |
| C8 | C7 | O7 | 122.7° | 109.5° |
| C8 | C7 | C6 | 107.5° | 109.2° |
| C8 | C7 | H7 | 100.9° | 109.5° |
| H81 | C8 | H82 | 98.6° | 109.3° |
| O7 | C7 | C6 | 108.0° | 109.5° |
| O7 | C7 | H7 | 100.3° | 109.5° |
| C7 | O7 | C48 | 113.7° | 106.8° |
| C6 | C7 | H7 | 117.8° | 109.5° |
| C7 | C6 | C5 | 118.0° | 109.7° |
| C7 | C6 | H61 | 109.2° | 109.4° |
| C7 | C6 | H62 | 109.2° | 109.4° |
| O7 | C48 | H481 | 113.7° | 109.5° |
| O7 | C48 | H482 | 110.7° | 109.5° |
| O7 | C48 | H483 | 110.7° | 109.5° |
| H481 | C48 | H482 | 110.7° | 109.4° |
| H481 | C48 | H483 | 110.6° | 109.5° |
| H482 | C48 | H483 | 99.6° | 109.5° |
| C5 | C6 | H61 | 109.1° | 109.5° |
| C5 | C6 | H62 | 109.1° | 109.4° |
| C6 | C5 | C38 | 126.3° | 120.0° |
| C6 | C5 | C4 | 107.7° | 120.1° |
| H61 | C6 | H62 | 100.9° | 109.4° |
| C38 | C5 | C4 | 125.9° | 119.9° |
| C5 | C38 | H381 | 126.4° | 109.5° |
| C5 | C38 | H382 | 106.3° | 109.5° |
| C5 | C38 | H383 | 106.3° | 109.5° |
| C5 | C4 | C3 | 124.8° | 120.5° |
| C5 | C4 | H4 | 111.0° | 119.7° |
| H381 | C38 | H382 | 106.3° | 109.4° |
| H381 | C38 | H383 | 106.2° | 109.5° |
| H382 | C38 | H383 | 103.2° | 109.5° |
| C3 | C4 | H4 | 124.2° | 119.8° |
| C4 | C3 | C2 | 132.5° | 119.9° |
| C4 | C3 | H3 | 122.4° | 120.0° |
| C2 | C3 | H3 | 105.1° | 120.1° |
| C3 | C2 | C1 | 127.0° | 119.7° |
| C3 | C2 | H2 | 110.4° | 119.7° |
| C1 | C2 | H2 | 122.6° | 120.6° |
| C2 | C1 | O1 | 132.4° | 119.5° |
| C2 | C1 | O25 | 106.6° | 121.0° |
| O1 | C1 | O25 | 120.9° | 119.5° |
| C1 | O25 | C25 | 125.0° | 106.6° |
| O25 | C25 | C24 | 108.0° | 110.0° |
| O25 | C25 | C26 | 111.5° | 109.4° |
| O25 | C25 | H25 | 109.9° | 109.4° |
| O11 | C11 | C12 | 110.2° | 109.2° |
| O11 | C11 | H11 | 108.3° | 109.7° |
| C12 | C11 | H11 | 112.1° | 109.2° |
| C11 | C12 | C41 | 108.1° | 109.6° |
| C11 | C12 | C13 | 110.6° | 109.2° |
| C11 | C12 | H12 | 110.1° | 109.5° |
| C41 | C12 | C13 | 111.0° | 109.5° |
| C41 | C12 | H12 | 109.8° | 109.5° |
| C12 | C41 | H411 | 108.1° | 109.5° |
| C12 | C41 | H412 | 112.7° | 109.5° |
| C12 | C41 | H413 | 112.7° | 109.5° |
| C13 | C12 | H12 | 107.2° | 109.5° |
| C12 | C13 | O13 | 105.9° | 109.4° |
| C12 | C13 | C14 | 113.9° | 109.7° |
| C12 | C13 | H13 | 112.1° | 109.4° |
| H411 | C41 | H412 | 112.8° | 109.5° |
| H411 | C41 | H413 | 112.8° | 109.4° |
| H412 | C41 | H413 | 97.7° | 109.5° |
| O13 | C13 | C14 | 117.2° | 109.4° |
| O13 | C13 | H13 | 108.3° | 109.4° |
| C13 | O13 | C49 | 122.9° | 106.8° |
| C14 | C13 | H13 | 99.3° | 109.4° |
| C13 | C14 | C15 | 118.6° | 109.3° |
| C13 | C14 | H141 | 108.9° | 109.5° |
| C13 | C14 | H142 | 108.9° | 109.5° |
| O13 | C49 | H491 | 122.9° | 109.4° |
| O13 | C49 | H492 | 107.5° | 109.5° |
| O13 | C49 | H493 | 107.5° | 109.5° |
| H491 | C49 | H492 | 107.5° | 109.5° |
| H491 | C49 | H493 | 107.4° | 109.5° |
| H492 | C49 | H493 | 102.3° | 109.5° |
| C15 | C14 | H141 | 108.9° | 109.5° |
| C15 | C14 | H142 | 108.9° | 109.5° |
| C14 | C15 | O15 | 110.2° | 109.5° |
| C14 | C15 | C16 | 109.2° | 109.3° |
| C14 | C15 | H15 | 108.9° | 109.4° |
| H141 | C14 | H142 | 101.2° | 109.6° |
| O15 | C15 | C16 | 108.6° | 109.5° |
| O15 | C15 | H15 | 109.5° | 109.5° |
| C15 | O15 | C50 | 118.1° | 106.8° |
| C16 | C15 | H15 | 110.4° | 109.5° |
| C15 | C16 | C17 | 121.5° | 120.2° |
| C15 | C16 | H16 | 122.8° | 119.9° |
| O15 | C50 | H501 | 118.2° | 109.5° |
| O15 | C50 | H502 | 109.1° | 109.5° |
| O15 | C50 | H503 | 109.1° | 109.5° |
| H501 | C50 | H502 | 109.1° | 109.4° |
| H501 | C50 | H503 | 109.1° | 109.4° |
| H502 | C50 | H503 | 100.9° | 109.4° |
| C17 | C16 | H16 | 115.8° | 119.9° |
| C16 | C17 | C18 | 122.1° | 120.0° |
| C16 | C17 | H17 | 113.6° | 120.1° |
| C18 | C17 | H17 | 124.2° | 119.9° |
| C17 | C18 | C42 | 104.9° | 109.6° |
| C17 | C18 | C19 | 107.6° | 109.2° |
| C17 | C18 | H18 | 119.6° | 109.5° |
| C42 | C18 | C19 | 122.8° | 109.5° |
| C42 | C18 | H18 | 103.0° | 109.6° |
| C18 | C42 | H421 | 104.9° | 109.5° |
| C18 | C42 | H422 | 114.0° | 109.4° |
| C18 | C42 | H423 | 114.0° | 109.5° |
| C19 | C18 | H18 | 100.1° | 109.5° |
| C18 | C19 | O19 | 108.3° | 109.4° |
| C18 | C19 | C20 | 114.4° | 109.6° |
| C18 | C19 | H19 | 107.9° | 109.5° |
| H421 | C42 | H422 | 113.9° | 109.5° |
| H421 | C42 | H423 | 113.9° | 109.5° |
| H422 | C42 | H423 | 96.5° | 109.4° |
| O19 | C19 | C20 | 112.2° | 109.4° |
| O19 | C19 | H19 | 110.3° | 109.5° |
| C19 | O19 | H1 | 108.3° | 106.8° |
| C20 | C19 | H19 | 103.7° | 109.4° |
| C19 | C20 | C21 | 125.9° | 109.4° |
| C19 | C20 | H201 | 106.4° | 109.4° |
| C19 | C20 | H202 | 106.4° | 109.5° |
| C21 | C20 | H201 | 106.4° | 109.5° |
| C21 | C20 | H202 | 106.4° | 109.5° |
| C20 | C21 | O21 | 104.5° | 109.5° |
| C20 | C21 | C22 | 114.3° | 109.5° |
| C20 | C21 | H21 | 109.9° | 109.5° |
| H201 | C20 | H202 | 103.1° | 109.5° |
| O21 | C21 | C22 | 110.1° | 109.5° |
| O21 | C21 | H21 | 114.1° | 109.5° |
| C21 | O21 | C51 | 140.8° | 106.8° |
| C22 | C21 | H21 | 104.3° | 109.4° |
| C21 | C22 | C23 | 123.6° | 120.1° |
| C21 | C22 | H22 | 123.0° | 119.9° |
| O21 | C51 | H511 | 140.9° | 109.5° |
| O21 | C51 | H512 | 101.6° | 109.5° |
| O21 | C51 | H513 | 101.6° | 109.5° |
| H511 | C51 | H512 | 101.6° | 109.5° |
| H511 | C51 | H513 | 101.6° | 109.4° |
| H512 | C51 | H513 | 106.1° | 109.5° |
| C23 | C22 | H22 | 113.4° | 120.0° |
| C22 | C23 | C24 | 118.5° | 120.2° |
| C22 | C23 | H23 | 113.3° | 119.8° |
| C24 | C23 | H23 | 128.2° | 120.0° |
| C23 | C24 | C43 | 107.6° | 109.4° |
| C23 | C24 | C25 | 102.3° | 109.5° |
| C23 | C24 | H24 | 120.3° | 109.5° |
| C43 | C24 | C25 | 121.5° | 109.5° |
| C43 | C24 | H24 | 100.5° | 109.5° |
| C24 | C43 | H431 | 107.6° | 109.5° |
| C24 | C43 | H432 | 112.9° | 109.5° |
| C24 | C43 | H433 | 112.9° | 109.5° |
| C25 | C24 | H24 | 105.9° | 109.4° |
| C24 | C25 | C26 | 111.7° | 109.3° |
| C24 | C25 | H25 | 109.7° | 109.4° |
| H431 | C43 | H432 | 112.9° | 109.5° |
| H431 | C43 | H433 | 112.9° | 109.5° |
| H432 | C43 | H433 | 97.6° | 109.4° |
| C26 | C25 | H25 | 106.1° | 109.4° |
| C25 | C26 | C44 | 108.1° | 109.5° |
| C25 | C26 | C27 | 109.5° | 109.5° |
| C25 | C26 | H26 | 112.1° | 109.5° |
| C44 | C26 | C27 | 113.9° | 109.4° |
| C44 | C26 | H26 | 107.3° | 109.5° |
| C26 | C44 | H441 | 108.1° | 109.5° |
| C26 | C44 | H442 | 112.7° | 109.5° |
| C26 | C44 | H443 | 112.7° | 109.4° |
| C27 | C26 | H26 | 106.0° | 109.5° |
| C26 | C27 | O27 | 106.2° | 109.4° |
| C26 | C27 | C28 | 115.8° | 109.5° |
| C26 | C27 | H27 | 107.2° | 109.4° |
| H441 | C44 | H442 | 112.7° | 109.5° |
| H441 | C44 | H443 | 112.7° | 109.5° |
| H442 | C44 | H443 | 97.8° | 109.5° |
| O27 | C27 | C28 | 108.5° | 109.5° |
| O27 | C27 | H27 | 114.7° | 109.5° |
| C27 | O27 | C52 | 116.5° | 106.8° |
| C28 | C27 | H27 | 104.8° | 109.5° |
| C27 | C28 | C45 | 111.2° | 109.5° |
| C27 | C28 | C29 | 111.1° | 109.5° |
| C27 | C28 | H28 | 108.7° | 109.5° |
| O27 | C52 | H521 | 116.5° | 109.5° |
| O27 | C52 | H522 | 109.7° | 109.4° |
| O27 | C52 | H523 | 109.7° | 109.4° |
| H521 | C52 | H522 | 109.6° | 109.5° |
| H521 | C52 | H523 | 109.7° | 109.5° |
| H522 | C52 | H523 | 100.5° | 109.5° |
| C45 | C28 | C29 | 113.6° | 109.5° |
| C45 | C28 | H28 | 105.9° | 109.5° |
| C28 | C45 | H451 | 111.2° | 109.4° |
| C28 | C45 | H452 | 111.6° | 109.4° |
| C28 | C45 | H453 | 111.6° | 109.5° |
| C29 | C28 | H28 | 106.0° | 109.5° |
| C28 | C29 | C30 | 112.5° | 109.5° |
| C28 | C29 | H291 | 111.1° | 109.5° |
| C28 | C29 | H292 | 111.1° | 109.5° |
| H451 | C45 | H452 | 111.5° | 109.5° |
| H451 | C45 | H453 | 111.6° | 109.5° |
| H452 | C45 | H453 | 98.8° | 109.5° |
| C30 | C29 | H291 | 111.1° | 109.5° |
| C30 | C29 | H292 | 111.1° | 109.5° |
| C29 | C30 | C31 | 110.8° | 109.5° |
| C29 | C30 | H301 | 111.7° | 109.4° |
| C29 | C30 | H302 | 111.7° | 109.5° |
| H291 | C29 | H292 | 99.3° | 109.5° |
| C31 | C30 | H301 | 111.7° | 109.5° |
| C31 | C30 | H302 | 111.7° | 109.5° |
| C30 | C31 | O31 | 127.4° | 120.0° |
| C30 | C31 | C32 | 108.2° | 119.9° |
| H301 | C30 | H302 | 98.6° | 109.5° |
| O31 | C31 | C32 | 124.4° | 120.0° |
| C31 | C32 | C46 | 111.6° | 109.5° |
| C31 | C32 | C33 | 102.2° | 109.4° |
| C31 | C32 | H32 | 113.8° | 109.5° |
| C46 | C32 | C33 | 112.3° | 109.5° |
| C46 | C32 | H32 | 104.0° | 109.5° |
| C32 | C46 | H461 | 111.6° | 109.5° |
| C32 | C46 | H462 | 111.4° | 109.5° |
| C32 | C46 | H463 | 111.4° | 109.4° |
| C33 | C32 | H32 | 113.1° | 109.5° |
| C32 | C33 | O33 | 108.2° | 109.5° |
| C32 | C33 | C34 | 110.1° | 109.4° |
| C32 | C33 | H33 | 110.1° | 109.5° |
| H461 | C46 | H462 | 111.4° | 109.4° |
| H461 | C46 | H463 | 111.4° | 109.5° |
| H462 | C46 | H463 | 99.0° | 109.5° |
| O33 | C33 | C34 | 110.1° | 109.5° |
| O33 | C33 | H33 | 110.1° | 109.5° |
| C33 | O33 | C53 | 111.3° | 106.8° |
| C34 | C33 | H33 | 108.2° | 109.4° |
| C33 | C34 | C35 | 109.1° | 109.5° |
| C33 | C34 | H341 | 112.4° | 109.5° |
| C33 | C34 | H342 | 112.4° | 109.5° |
| O33 | C53 | H531 | 111.3° | 109.4° |
| O33 | C53 | H532 | 111.5° | 109.5° |
| O33 | C53 | H533 | 111.5° | 109.4° |
| H531 | C53 | H532 | 111.6° | 109.5° |
| H531 | C53 | H533 | 111.5° | 109.5° |
| H532 | C53 | H533 | 98.9° | 109.5° |
| C35 | C34 | H341 | 112.3° | 109.4° |
| C35 | C34 | H342 | 112.3° | 109.5° |
| C34 | C35 | C36 | 116.4° | 120.0° |
| C34 | C35 | H35 | 127.1° | 119.9° |
| H341 | C34 | H342 | 98.1° | 109.5° |
| C36 | C35 | H35 | 116.6° | 120.0° |
| C35 | C36 | N36 | 122.5° | 120.0° |
| C35 | C36 | H36 | 114.6° | 120.0° |
| N36 | C36 | H36 | 122.9° | 120.0° |
| C36 | N36 | C47 | 125.8° | 120.0° |
| C36 | N36 | C37 | 112.0° | 120.0° |
| C47 | N36 | C37 | 122.2° | 120.0° |
| N36 | C47 | H471 | 125.8° | 109.5° |
| N36 | C47 | H472 | 106.5° | 109.5° |
| N36 | C47 | H473 | 106.5° | 109.4° |
| N36 | C37 | O37 | 120.9° | 120.0° |
| N36 | C37 | H37 | 126.7° | 120.1° |
| H471 | C47 | H472 | 106.5° | 109.5° |
| H471 | C47 | H473 | 106.4° | 109.5° |
| H472 | C47 | H473 | 103.1° | 109.5° |
| O37 | C37 | H37 | 112.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O40 | C40 | C39 | O11 | 178.8° | 180.0° |
| O40 | C40 | C39 | C9 | 180.0° | 166.3° |
| O40 | C40 | C39 | H39 | 0.0° | 13.7° |
| O40 | C40 | O11 | C11 | 151.8° | 134.8° |
| C40 | C39 | C9 | H39 | 180.0° | 179.9° |
| C40 | C39 | C9 | C10 | 0.5° | 0.5° |
| C40 | C39 | C9 | C8 | 179.9° | 180.0° |
| C39 | C40 | O11 | C11 | 27.1° | 45.3° |
| O11 | C40 | C39 | C9 | 1.2° | 13.7° |
| O11 | C40 | C39 | H39 | 178.8° | 166.2° |
| C40 | O11 | C11 | C10 | 50.7° | 61.2° |
| C40 | O11 | C11 | C12 | 163.8° | 179.0° |
| C40 | O11 | C11 | H11 | 73.2° | 59.3° |
| C39 | C9 | C10 | C8 | 179.3° | 179.4° |
| C39 | C9 | C10 | O10 | 117.8° | 103.1° |
| C39 | C9 | C10 | C11 | 25.3° | 17.3° |
| C39 | C9 | C10 | H10 | 133.4° | 137.8° |
| C39 | C9 | C8 | C7 | 113.7° | 114.4° |
| C39 | C9 | C8 | H81 | 121.0° | 5.7° |
| C39 | C9 | C8 | H82 | 11.6° | 125.4° |
| H39 | C39 | C9 | C10 | 179.5° | 179.4° |
| H39 | C39 | C9 | C8 | 0.0° | 0.0° |
| C9 | C10 | O10 | C11 | 138.1° | 121.6° |
| C9 | C10 | O10 | H10 | 119.2° | 119.2° |
| C9 | C10 | C11 | H10 | 118.9° | 120.5° |
| C9 | C10 | O10 | H5 | 180.0° | 60.0° |
| C10 | C9 | C8 | C7 | 65.7° | 66.1° |
| C10 | C9 | C8 | H81 | 59.6° | 173.8° |
| C10 | C9 | C8 | H82 | 169.1° | 54.0° |
| C9 | C10 | C11 | O11 | 48.7° | 44.5° |
| C9 | C10 | C11 | C12 | 165.8° | 164.0° |
| C9 | C10 | C11 | H11 | 71.8° | 75.6° |
| C8 | C9 | C10 | O10 | 62.9° | 76.4° |
| C8 | C9 | C10 | C11 | 154.0° | 163.3° |
| C8 | C9 | C10 | H10 | 46.0° | 42.8° |
| C9 | C8 | C7 | H81 | 125.3° | 120.0° |
| C9 | C8 | C7 | H82 | 125.3° | 120.2° |
| C9 | C8 | H81 | H82 | 117.7° | 119.8° |
| C9 | C8 | C7 | O7 | 48.0° | 90.4° |
| C9 | C8 | C7 | C6 | 174.0° | 149.7° |
| C9 | C8 | C7 | H7 | 62.0° | 29.7° |
| O10 | C10 | C11 | H10 | 103.3° | 119.2° |
| O10 | C10 | C11 | O11 | 89.2° | 75.8° |
| O10 | C10 | C11 | C12 | 27.9° | 43.6° |
| O10 | C10 | C11 | H11 | 150.4° | 164.0° |
| C11 | C10 | O10 | H5 | 42.0° | 178.4° |
| C10 | C11 | O11 | C12 | 113.1° | 119.8° |
| C10 | C11 | O11 | H11 | 124.0° | 120.5° |
| C10 | C11 | C12 | H11 | 123.7° | 121.0° |
| C10 | C11 | C12 | C41 | 172.9° | 115.6° |
| C10 | C11 | C12 | C13 | 65.4° | 124.4° |
| C10 | C11 | C12 | H12 | 52.9° | 4.5° |
| H10 | C10 | O10 | H5 | 60.8° | 59.2° |
| H10 | C10 | C11 | O11 | 167.6° | 165.0° |
| H10 | C10 | C11 | C12 | 75.3° | 75.5° |
| H10 | C10 | C11 | H11 | 47.1° | 44.8° |
| C7 | C8 | H81 | H82 | 117.6° | 119.9° |
| C8 | C7 | O7 | C6 | 125.8° | 119.8° |
| C8 | C7 | O7 | H7 | 110.3° | 120.1° |
| C8 | C7 | C6 | H7 | 113.0° | 119.9° |
| C8 | C7 | O7 | C48 | 152.4° | 143.8° |
| C8 | C7 | C6 | C5 | 57.9° | 147.5° |
| C8 | C7 | C6 | H61 | 67.4° | 92.4° |
| C8 | C7 | C6 | H62 | 176.8° | 27.4° |
| H81 | C8 | C7 | O7 | 173.3° | 29.6° |
| H81 | C8 | C7 | C6 | 60.7° | 90.3° |
| H81 | C8 | C7 | H7 | 63.3° | 149.8° |
| H82 | C8 | C7 | O7 | 77.3° | 149.4° |
| H82 | C8 | C7 | C6 | 48.7° | 29.5° |
| H82 | C8 | C7 | H7 | 172.7° | 90.4° |
| O7 | C7 | C6 | H7 | 112.7° | 120.1° |
| C7 | O7 | C48 | H481 | 180.0° | 65.6° |
| C7 | O7 | C48 | H482 | 54.7° | 54.4° |
| C7 | O7 | C48 | H483 | 54.7° | 174.4° |
| O7 | C7 | C6 | C5 | 167.8° | 27.5° |
| O7 | C7 | C6 | H61 | 66.9° | 147.6° |
| O7 | C7 | C6 | H62 | 42.5° | 92.5° |
| C6 | C7 | O7 | C48 | 81.8° | 96.4° |
| C7 | C6 | C5 | H61 | 125.3° | 120.0° |
| C7 | C6 | C5 | H62 | 125.3° | 120.1° |
| C7 | C6 | H61 | H62 | 114.9° | 119.9° |
| C7 | C6 | C5 | C38 | 87.2° | 63.7° |
| C7 | C6 | C5 | C4 | 92.0° | 115.8° |
| H7 | C7 | O7 | C48 | 42.2° | 23.7° |
| H7 | C7 | C6 | C5 | 55.1° | 92.6° |
| H7 | C7 | C6 | H61 | 179.6° | 27.5° |
| H7 | C7 | C6 | H62 | 70.2° | 147.4° |
| O7 | C48 | H481 | H482 | 125.3° | 120.0° |
| O7 | C48 | H481 | H483 | 125.2° | 120.0° |
| O7 | C48 | H482 | H483 | 116.5° | 120.0° |
| H481 | C48 | H482 | H483 | 116.5° | 120.0° |
| C5 | C6 | H61 | H62 | 114.8° | 119.9° |
| C6 | C5 | C38 | C4 | 179.1° | 179.5° |
| C6 | C5 | C38 | H381 | 179.9° | 90.0° |
| C6 | C5 | C38 | H382 | 54.7° | 150.0° |
| C6 | C5 | C38 | H383 | 54.7° | 30.0° |
| C6 | C5 | C4 | C3 | 177.1° | 179.6° |
| C6 | C5 | C4 | H4 | 2.9° | 0.3° |
| H61 | C6 | C5 | C38 | 38.1° | 176.2° |
| H61 | C6 | C5 | C4 | 142.7° | 4.2° |
| H62 | C6 | C5 | C38 | 147.5° | 56.3° |
| H62 | C6 | C5 | C4 | 33.3° | 124.2° |
| C5 | C38 | H381 | H382 | 125.3° | 120.0° |
| C5 | C38 | H381 | H383 | 125.2° | 120.0° |
| C5 | C38 | H382 | H383 | 111.6° | 120.0° |
| C38 | C5 | C4 | C3 | 3.7° | 0.8° |
| C38 | C5 | C4 | H4 | 176.4° | 179.3° |
| C4 | C5 | C38 | H381 | 1.0° | 89.5° |
| C4 | C5 | C38 | H382 | 124.4° | 30.4° |
| C4 | C5 | C38 | H383 | 126.1° | 150.5° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 171.3° | 168.7° |
| C5 | C4 | C3 | H3 | 8.7° | 11.7° |
| H381 | C38 | H382 | H383 | 111.6° | 120.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.6° |
| C4 | C3 | C2 | C1 | 0.2° | 0.9° |
| C4 | C3 | C2 | H2 | 179.7° | 178.3° |
| H4 | C4 | C3 | C2 | 8.7° | 11.4° |
| H4 | C4 | C3 | H3 | 171.4° | 168.2° |
| C3 | C2 | C1 | H2 | 179.9° | 179.3° |
| C3 | C2 | C1 | O1 | 7.3° | 4.6° |
| C3 | C2 | C1 | O25 | 169.1° | 175.4° |
| H3 | C3 | C2 | C1 | 179.8° | 179.5° |
| H3 | C3 | C2 | H2 | 0.3° | 1.2° |
| C2 | C1 | O1 | O25 | 176.0° | 180.0° |
| C2 | C1 | O25 | C25 | 176.4° | 117.3° |
| H2 | C2 | C1 | O1 | 172.7° | 174.7° |
| H2 | C2 | C1 | O25 | 10.8° | 5.3° |
| O1 | C1 | O25 | C25 | 0.6° | 62.7° |
| C1 | O25 | C25 | C24 | 114.6° | 177.9° |
| C1 | O25 | C25 | C26 | 122.4° | 57.9° |
| C1 | O25 | C25 | H25 | 5.1° | 61.8° |
| O25 | C25 | C24 | C23 | 57.6° | 178.4° |
| O25 | C25 | C24 | C43 | 177.4° | 58.3° |
| O25 | C25 | C24 | C26 | 122.9° | 120.1° |
| O25 | C25 | C24 | H25 | 119.8° | 120.2° |
| O25 | C25 | C24 | H24 | 69.2° | 61.6° |
| O25 | C25 | C26 | H25 | 119.6° | 119.8° |
| O25 | C25 | C26 | C44 | 57.9° | 170.2° |
| O25 | C25 | C26 | C27 | 66.8° | 50.3° |
| O25 | C25 | C26 | H26 | 175.9° | 69.7° |
| O11 | C11 | C12 | H11 | 120.7° | 119.9° |
| O11 | C11 | C12 | C41 | 57.3° | 3.5° |
| O11 | C11 | C12 | C13 | 178.9° | 116.5° |
| O11 | C11 | C12 | H12 | 62.7° | 123.6° |
| C11 | C12 | C41 | C13 | 121.4° | 119.8° |
| C11 | C12 | C41 | H12 | 120.2° | 120.1° |
| C11 | C12 | C13 | H12 | 120.1° | 119.9° |
| C11 | C12 | C41 | H411 | 180.0° | 59.8° |
| C11 | C12 | C41 | H412 | 54.7° | 60.2° |
| C11 | C12 | C41 | H413 | 54.7° | 179.8° |
| C11 | C12 | C13 | O13 | 67.3° | 112.8° |
| C11 | C12 | C13 | C14 | 162.4° | 127.1° |
| C11 | C12 | C13 | H13 | 50.7° | 7.1° |
| H11 | C11 | C12 | C41 | 63.4° | 123.4° |
| H11 | C11 | C12 | C13 | 58.3° | 3.4° |
| H11 | C11 | C12 | H12 | 176.6° | 116.5° |
| C41 | C12 | C13 | H12 | 119.9° | 120.1° |
| C12 | C41 | H411 | H412 | 125.2° | 120.0° |
| C12 | C41 | H411 | H413 | 125.3° | 120.0° |
| C12 | C41 | H412 | H413 | 118.6° | 120.0° |
| C41 | C12 | C13 | O13 | 52.7° | 7.2° |
| C41 | C12 | C13 | C14 | 77.6° | 112.9° |
| C41 | C12 | C13 | H13 | 170.6° | 127.1° |
| C13 | C12 | C41 | H411 | 58.6° | 60.0° |
| C13 | C12 | C41 | H412 | 66.7° | 180.0° |
| C13 | C12 | C41 | H413 | 176.1° | 60.0° |
| C12 | C13 | O13 | C14 | 128.3° | 120.2° |
| C12 | C13 | O13 | H13 | 120.4° | 119.8° |
| C12 | C13 | C14 | H13 | 119.3° | 120.1° |
| C12 | C13 | O13 | C49 | 146.2° | 88.4° |
| C12 | C13 | C14 | C15 | 90.4° | 176.0° |
| C12 | C13 | C14 | H141 | 144.4° | 64.1° |
| C12 | C13 | C14 | H142 | 34.9° | 56.1° |
| H12 | C12 | C41 | H411 | 59.8° | 179.9° |
| H12 | C12 | C41 | H412 | 174.9° | 59.9° |
| H12 | C12 | C41 | H413 | 65.5° | 60.1° |
| H12 | C12 | C13 | O13 | 172.6° | 127.3° |
| H12 | C12 | C13 | C14 | 42.3° | 7.2° |
| H12 | C12 | C13 | H13 | 69.5° | 112.8° |
| H411 | C41 | H412 | H413 | 118.7° | 120.0° |
| O13 | C13 | C14 | H13 | 116.3° | 119.9° |
| C13 | O13 | C49 | H491 | 180.0° | 55.6° |
| C13 | O13 | C49 | H492 | 54.7° | 64.4° |
| C13 | O13 | C49 | H493 | 54.7° | 175.5° |
| O13 | C13 | C14 | C15 | 145.2° | 56.0° |
| O13 | C13 | C14 | H141 | 20.0° | 175.9° |
| O13 | C13 | C14 | H142 | 89.6° | 64.0° |
| C14 | C13 | O13 | C49 | 85.4° | 151.3° |
| C13 | C14 | C15 | H141 | 125.2° | 119.9° |
| C13 | C14 | C15 | H142 | 125.2° | 120.0° |
| C13 | C14 | H141 | H142 | 114.6° | 120.1° |
| C13 | C14 | C15 | O15 | 173.0° | 38.6° |
| C13 | C14 | C15 | C16 | 67.8° | 158.6° |
| C13 | C14 | C15 | H15 | 52.8° | 81.5° |
| H13 | C13 | O13 | C49 | 25.8° | 31.4° |
| H13 | C13 | C14 | C15 | 28.9° | 63.9° |
| H13 | C13 | C14 | H141 | 96.3° | 56.0° |
| H13 | C13 | C14 | H142 | 154.2° | 176.1° |
| O13 | C49 | H491 | H492 | 125.3° | 120.0° |
| O13 | C49 | H491 | H493 | 125.3° | 120.0° |
| O13 | C49 | H492 | H493 | 113.0° | 120.0° |
| H491 | C49 | H492 | H493 | 112.9° | 120.0° |
| C15 | C14 | H141 | H142 | 114.7° | 120.1° |
| C14 | C15 | O15 | C16 | 119.6° | 119.9° |
| C14 | C15 | O15 | H15 | 119.7° | 120.0° |
| C14 | C15 | C16 | H15 | 119.7° | 119.9° |
| C14 | C15 | O15 | C50 | 171.1° | 125.8° |
| C14 | C15 | C16 | C17 | 128.5° | 155.1° |
| C14 | C15 | C16 | H16 | 51.4° | 24.7° |
| H141 | C14 | C15 | O15 | 61.8° | 81.3° |
| H141 | C14 | C15 | C16 | 57.4° | 38.7° |
| H141 | C14 | C15 | H15 | 178.1° | 158.6° |
| H142 | C14 | C15 | O15 | 47.8° | 158.6° |
| H142 | C14 | C15 | C16 | 167.0° | 81.4° |
| H142 | C14 | C15 | H15 | 72.4° | 38.5° |
| O15 | C15 | C16 | H15 | 120.1° | 120.1° |
| C15 | O15 | C50 | H501 | 180.0° | 57.3° |
| C15 | O15 | C50 | H502 | 54.7° | 62.7° |
| C15 | O15 | C50 | H503 | 54.7° | 177.2° |
| O15 | C15 | C16 | C17 | 111.3° | 35.1° |
| O15 | C15 | C16 | H16 | 68.7° | 144.7° |
| C16 | C15 | O15 | C50 | 69.3° | 114.4° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 179.5° | 180.0° |
| C15 | C16 | C17 | H17 | 0.5° | 0.3° |
| H15 | C15 | O15 | C50 | 51.4° | 5.7° |
| H15 | C15 | C16 | C17 | 8.8° | 85.0° |
| H15 | C15 | C16 | H16 | 171.1° | 95.2° |
| O15 | C50 | H501 | H502 | 125.3° | 120.0° |
| O15 | C50 | H501 | H503 | 125.3° | 120.0° |
| O15 | C50 | H502 | H503 | 114.8° | 120.1° |
| H501 | C50 | H502 | H503 | 114.8° | 119.9° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | C42 | 98.6° | 114.8° |
| C16 | C17 | C18 | C19 | 129.2° | 125.3° |
| C16 | C17 | C18 | H18 | 16.2° | 5.4° |
| H16 | C16 | C17 | C18 | 0.4° | 0.2° |
| H16 | C16 | C17 | H17 | 179.6° | 179.5° |
| C17 | C18 | C42 | C19 | 122.9° | 119.8° |
| C17 | C18 | C42 | H18 | 125.9° | 120.2° |
| C17 | C18 | C19 | H18 | 125.7° | 119.9° |
| C17 | C18 | C42 | H421 | 180.0° | 59.8° |
| C17 | C18 | C42 | H422 | 54.8° | 60.3° |
| C17 | C18 | C42 | H423 | 54.7° | 179.8° |
| C17 | C18 | C19 | O19 | 56.5° | 93.6° |
| C17 | C18 | C19 | C20 | 177.6° | 146.4° |
| C17 | C18 | C19 | H19 | 62.9° | 26.4° |
| H17 | C17 | C18 | C42 | 81.4° | 65.5° |
| H17 | C17 | C18 | C19 | 50.8° | 54.5° |
| H17 | C17 | C18 | H18 | 163.8° | 174.3° |
| C42 | C18 | C19 | H18 | 112.7° | 120.1° |
| C18 | C42 | H421 | H422 | 125.3° | 120.0° |
| C18 | C42 | H421 | H423 | 125.3° | 120.0° |
| C18 | C42 | H422 | H423 | 119.9° | 120.0° |
| C42 | C18 | C19 | O19 | 65.2° | 26.3° |
| C42 | C18 | C19 | C20 | 60.8° | 93.6° |
| C42 | C18 | C19 | H19 | 175.5° | 146.4° |
| C19 | C18 | C42 | H421 | 57.1° | 60.0° |
| C19 | C18 | C42 | H422 | 68.1° | 180.0° |
| C19 | C18 | C42 | H423 | 177.6° | 60.0° |
| C18 | C19 | O19 | C20 | 127.2° | 120.1° |
| C18 | C19 | O19 | H19 | 117.8° | 120.0° |
| C18 | C19 | C20 | H19 | 117.2° | 120.0° |
| C18 | C19 | O19 | H1 | 179.9° | 179.9° |
| C18 | C19 | C20 | C21 | 45.2° | 174.3° |
| C18 | C19 | C20 | H201 | 170.4° | 54.3° |
| C18 | C19 | C20 | H202 | 80.1° | 65.7° |
| H18 | C18 | C42 | H421 | 54.1° | 180.0° |
| H18 | C18 | C42 | H422 | 179.3° | 59.9° |
| H18 | C18 | C42 | H423 | 71.1° | 60.0° |
| H18 | C18 | C19 | O19 | 177.9° | 146.5° |
| H18 | C18 | C19 | C20 | 52.0° | 26.5° |
| H18 | C18 | C19 | H19 | 62.8° | 93.5° |
| H421 | C42 | H422 | H423 | 119.8° | 120.0° |
| O19 | C19 | C20 | H19 | 118.9° | 120.0° |
| O19 | C19 | C20 | C21 | 169.1° | 65.7° |
| O19 | C19 | C20 | H201 | 65.7° | 174.3° |
| O19 | C19 | C20 | H202 | 43.8° | 54.3° |
| C20 | C19 | O19 | H1 | 52.7° | 60.0° |
| C19 | C20 | C21 | H201 | 125.3° | 119.9° |
| C19 | C20 | C21 | H202 | 125.3° | 120.0° |
| C19 | C20 | H201 | H202 | 111.8° | 120.0° |
| C19 | C20 | C21 | O21 | 76.7° | 111.5° |
| C19 | C20 | C21 | C22 | 162.9° | 128.5° |
| C19 | C20 | C21 | H21 | 46.1° | 8.5° |
| H19 | C19 | O19 | H1 | 62.2° | 59.9° |
| H19 | C19 | C20 | C21 | 72.0° | 54.2° |
| H19 | C19 | C20 | H201 | 53.3° | 65.7° |
| H19 | C19 | C20 | H202 | 162.7° | 174.3° |
| C21 | C20 | H201 | H202 | 111.8° | 120.1° |
| C20 | C21 | O21 | C22 | 123.2° | 120.0° |
| C20 | C21 | O21 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21 | 119.9° | 120.0° |
| C20 | C21 | O21 | C51 | 152.7° | 150.0° |
| C20 | C21 | C22 | C23 | 131.6° | 166.0° |
| C20 | C21 | C22 | H22 | 48.3° | 14.0° |
| H201 | C20 | C21 | O21 | 48.6° | 128.5° |
| H201 | C20 | C21 | C22 | 71.9° | 8.5° |
| H201 | C20 | C21 | H21 | 171.4° | 111.4° |
| H202 | C20 | C21 | O21 | 158.0° | 8.5° |
| H202 | C20 | C21 | C22 | 37.6° | 111.5° |
| H202 | C20 | C21 | H21 | 79.2° | 128.5° |
| O21 | C21 | C22 | H21 | 122.8° | 120.0° |
| C21 | O21 | C51 | H511 | 179.9° | 180.0° |
| C21 | O21 | C51 | H512 | 54.7° | 60.0° |
| C21 | O21 | C51 | H513 | 54.7° | 60.0° |
| O21 | C21 | C22 | C23 | 111.1° | 74.0° |
| O21 | C21 | C22 | H22 | 69.0° | 106.0° |
| C22 | C21 | O21 | C51 | 29.5° | 90.0° |
| C21 | C22 | C23 | H22 | 179.9° | 180.0° |
| C21 | C22 | C23 | C24 | 179.5° | 179.8° |
| C21 | C22 | C23 | H23 | 0.4° | 0.3° |
| H21 | C21 | O21 | C51 | 87.3° | 30.0° |
| H21 | C21 | C22 | C23 | 11.7° | 46.0° |
| H21 | C21 | C22 | H22 | 168.3° | 134.0° |
| O21 | C51 | H511 | H512 | 125.3° | 120.0° |
| O21 | C51 | H511 | H513 | 125.4° | 120.0° |
| O21 | C51 | H512 | H513 | 105.9° | 120.1° |
| H511 | C51 | H512 | H513 | 105.9° | 119.9° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C43 | 118.6° | 162.7° |
| C22 | C23 | C24 | C25 | 112.3° | 77.3° |
| C22 | C23 | C24 | H24 | 4.6° | 42.7° |
| H22 | C22 | C23 | C24 | 0.4° | 0.2° |
| H22 | C22 | C23 | H23 | 179.6° | 179.7° |
| C23 | C24 | C43 | C25 | 117.2° | 120.1° |
| C23 | C24 | C43 | H24 | 126.7° | 120.0° |
| C23 | C24 | C25 | H24 | 126.8° | 120.0° |
| C23 | C24 | C43 | H431 | 180.0° | 29.2° |
| C23 | C24 | C43 | H432 | 54.8° | 90.9° |
| C23 | C24 | C43 | H433 | 54.7° | 149.1° |
| C23 | C24 | C25 | C26 | 179.5° | 58.3° |
| C23 | C24 | C25 | H25 | 62.2° | 61.4° |
| H23 | C23 | C24 | C43 | 61.4° | 17.4° |
| H23 | C23 | C24 | C25 | 67.7° | 102.6° |
| H23 | C23 | C24 | H24 | 175.5° | 137.4° |
| C43 | C24 | C25 | H24 | 113.4° | 120.0° |
| C24 | C43 | H431 | H432 | 125.2° | 120.0° |
| C24 | C43 | H431 | H433 | 125.2° | 120.0° |
| C24 | C43 | H432 | H433 | 118.9° | 120.0° |
| C43 | C24 | C25 | C26 | 59.7° | 61.7° |
| C43 | C24 | C25 | H25 | 57.6° | 178.6° |
| C25 | C24 | C43 | H431 | 62.8° | 90.9° |
| C25 | C24 | C43 | H432 | 62.4° | 149.0° |
| C25 | C24 | C43 | H433 | 171.9° | 29.1° |
| C24 | C25 | C26 | H25 | 119.5° | 119.7° |
| C24 | C25 | C26 | C44 | 63.1° | 49.7° |
| C24 | C25 | C26 | C27 | 172.2° | 70.2° |
| C24 | C25 | C26 | H26 | 55.0° | 169.8° |
| H24 | C24 | C43 | H431 | 53.3° | 149.1° |
| H24 | C24 | C43 | H432 | 178.5° | 29.1° |
| H24 | C24 | C43 | H433 | 71.9° | 90.9° |
| H24 | C24 | C25 | C26 | 53.7° | 178.3° |
| H24 | C24 | C25 | H25 | 171.0° | 58.6° |
| H431 | C43 | H432 | H433 | 118.9° | 120.0° |
| C25 | C26 | C44 | C27 | 121.9° | 120.0° |
| C25 | C26 | C44 | H26 | 121.1° | 120.0° |
| C25 | C26 | C27 | H26 | 121.0° | 120.0° |
| C25 | C26 | C44 | H441 | 180.0° | 81.0° |
| C25 | C26 | C44 | H442 | 54.7° | 158.9° |
| C25 | C26 | C44 | H443 | 54.8° | 39.0° |
| C25 | C26 | C27 | O27 | 62.0° | 68.2° |
| C25 | C26 | C27 | C28 | 177.5° | 171.9° |
| C25 | C26 | C27 | H27 | 61.1° | 51.8° |
| H25 | C25 | C26 | C44 | 177.4° | 70.0° |
| H25 | C25 | C26 | C27 | 52.8° | 170.1° |
| H25 | C25 | C26 | H26 | 64.5° | 50.1° |
| C44 | C26 | C27 | H26 | 117.8° | 120.0° |
| C26 | C44 | H441 | H442 | 125.3° | 120.1° |
| C26 | C44 | H441 | H443 | 125.2° | 119.9° |
| C26 | C44 | H442 | H443 | 118.6° | 119.9° |
| C44 | C26 | C27 | O27 | 176.8° | 171.8° |
| C44 | C26 | C27 | C28 | 56.3° | 51.9° |
| C44 | C26 | C27 | H27 | 60.2° | 68.2° |
| C27 | C26 | C44 | H441 | 58.0° | 39.0° |
| C27 | C26 | C44 | H442 | 176.7° | 81.1° |
| C27 | C26 | C44 | H443 | 67.2° | 159.0° |
| C26 | C27 | O27 | C28 | 125.1° | 120.0° |
| C26 | C27 | O27 | H27 | 118.2° | 120.0° |
| C26 | C27 | C28 | H27 | 117.8° | 120.0° |
| C26 | C27 | O27 | C52 | 134.7° | 121.3° |
| C26 | C27 | C28 | C45 | 174.0° | 68.1° |
| C26 | C27 | C28 | C29 | 58.5° | 171.9° |
| C26 | C27 | C28 | H28 | 57.8° | 51.9° |
| H26 | C26 | C44 | H441 | 59.0° | 159.0° |
| H26 | C26 | C44 | H442 | 66.4° | 38.9° |
| H26 | C26 | C44 | H443 | 175.8° | 81.0° |
| H26 | C26 | C27 | O27 | 59.0° | 51.8° |
| H26 | C26 | C27 | C28 | 61.4° | 68.1° |
| H26 | C26 | C27 | H27 | 177.9° | 171.8° |
| H441 | C44 | H442 | H443 | 118.6° | 120.0° |
| O27 | C27 | C28 | H27 | 123.0° | 120.1° |
| C27 | O27 | C52 | H521 | 180.0° | 105.9° |
| C27 | O27 | C52 | H522 | 54.7° | 134.1° |
| C27 | O27 | C52 | H523 | 54.7° | 14.0° |
| O27 | C27 | C28 | C45 | 66.8° | 172.0° |
| O27 | C27 | C28 | C29 | 60.7° | 51.9° |
| O27 | C27 | C28 | H28 | 177.0° | 68.0° |
| C28 | C27 | O27 | C52 | 100.2° | 118.7° |
| C27 | C28 | C45 | C29 | 126.2° | 120.0° |
| C27 | C28 | C45 | H28 | 117.9° | 120.0° |
| C27 | C28 | C29 | H28 | 117.9° | 120.0° |
| C27 | C28 | C45 | H451 | 180.0° | 158.7° |
| C27 | C28 | C45 | H452 | 54.7° | 81.3° |
| C27 | C28 | C45 | H453 | 54.7° | 38.7° |
| C27 | C28 | C29 | C30 | 175.4° | 174.9° |
| C27 | C28 | C29 | H291 | 59.3° | 65.1° |
| C27 | C28 | C29 | H292 | 50.2° | 54.9° |
| H27 | C27 | O27 | C52 | 16.5° | 1.4° |
| H27 | C27 | C28 | C45 | 56.1° | 51.9° |
| H27 | C27 | C28 | C29 | 176.3° | 68.1° |
| H27 | C27 | C28 | H28 | 60.0° | 171.9° |
| O27 | C52 | H521 | H522 | 125.3° | 120.0° |
| O27 | C52 | H521 | H523 | 125.3° | 119.9° |
| O27 | C52 | H522 | H523 | 115.5° | 120.0° |
| H521 | C52 | H522 | H523 | 115.4° | 120.1° |
| C45 | C28 | C29 | H28 | 115.9° | 120.0° |
| C28 | C45 | H451 | H452 | 125.3° | 120.0° |
| C28 | C45 | H451 | H453 | 125.3° | 120.0° |
| C28 | C45 | H452 | H453 | 117.5° | 120.0° |
| C45 | C28 | C29 | C30 | 58.4° | 65.0° |
| C45 | C28 | C29 | H291 | 66.9° | 55.0° |
| C45 | C28 | C29 | H292 | 176.4° | 174.9° |
| C29 | C28 | C45 | H451 | 53.9° | 38.7° |
| C29 | C28 | C45 | H452 | 179.1° | 158.7° |
| C29 | C28 | C45 | H453 | 71.4° | 81.3° |
| C28 | C29 | C30 | H291 | 125.2° | 120.0° |
| C28 | C29 | C30 | H292 | 125.2° | 120.0° |
| C28 | C29 | H291 | H292 | 117.0° | 120.0° |
| C28 | C29 | C30 | C31 | 175.0° | 175.1° |
| C28 | C29 | C30 | H301 | 49.8° | 64.9° |
| C28 | C29 | C30 | H302 | 59.7° | 55.1° |
| H28 | C28 | C45 | H451 | 62.1° | 81.3° |
| H28 | C28 | C45 | H452 | 63.2° | 38.7° |
| H28 | C28 | C45 | H453 | 172.6° | 158.7° |
| H28 | C28 | C29 | C30 | 57.5° | 54.9° |
| H28 | C28 | C29 | H291 | 177.3° | 174.9° |
| H28 | C28 | C29 | H292 | 67.7° | 65.1° |
| H451 | C45 | H452 | H453 | 117.5° | 120.1° |
| C30 | C29 | H291 | H292 | 117.0° | 120.0° |
| C29 | C30 | C31 | H301 | 125.3° | 120.0° |
| C29 | C30 | C31 | H302 | 125.3° | 120.0° |
| C29 | C30 | H301 | H302 | 117.7° | 120.0° |
| C29 | C30 | C31 | O31 | 7.9° | 5.1° |
| C29 | C30 | C31 | C32 | 173.6° | 175.0° |
| H291 | C29 | C30 | C31 | 59.7° | 55.1° |
| H291 | C29 | C30 | H301 | 175.0° | 175.1° |
| H291 | C29 | C30 | H302 | 65.6° | 64.9° |
| H292 | C29 | C30 | C31 | 49.8° | 64.9° |
| H292 | C29 | C30 | H301 | 75.4° | 55.1° |
| H292 | C29 | C30 | H302 | 175.1° | 175.1° |
| C31 | C30 | H301 | H302 | 117.6° | 120.0° |
| C30 | C31 | O31 | C32 | 178.3° | 180.0° |
| C30 | C31 | C32 | C46 | 121.9° | 85.0° |
| C30 | C31 | C32 | C33 | 117.8° | 155.0° |
| C30 | C31 | C32 | H32 | 4.5° | 35.0° |
| H301 | C30 | C31 | O31 | 133.2° | 114.9° |
| H301 | C30 | C31 | C32 | 48.3° | 65.1° |
| H302 | C30 | C31 | O31 | 117.4° | 125.1° |
| H302 | C30 | C31 | C32 | 61.1° | 55.0° |
| O31 | C31 | C32 | C46 | 59.5° | 94.9° |
| O31 | C31 | C32 | C33 | 60.7° | 25.0° |
| O31 | C31 | C32 | H32 | 176.9° | 145.0° |
| C31 | C32 | C46 | C33 | 114.1° | 119.9° |
| C31 | C32 | C46 | H32 | 123.2° | 120.0° |
| C31 | C32 | C33 | H32 | 122.8° | 120.0° |
| C31 | C32 | C46 | H461 | 180.0° | 59.9° |
| C31 | C32 | C46 | H462 | 54.8° | 60.1° |
| C31 | C32 | C46 | H463 | 54.8° | 180.0° |
| C31 | C32 | C33 | O33 | 60.6° | 60.0° |
| C31 | C32 | C33 | C34 | 179.1° | 180.0° |
| C31 | C32 | C33 | H33 | 59.8° | 60.0° |
| C46 | C32 | C33 | H32 | 117.4° | 120.1° |
| C32 | C46 | H461 | H462 | 125.2° | 120.0° |
| C32 | C46 | H461 | H463 | 125.2° | 120.0° |
| C32 | C46 | H462 | H463 | 117.4° | 119.9° |
| C46 | C32 | C33 | O33 | 179.6° | 180.0° |
| C46 | C32 | C33 | C34 | 59.3° | 60.0° |
| C46 | C32 | C33 | H33 | 59.9° | 59.9° |
| C33 | C32 | C46 | H461 | 65.9° | 60.0° |
| C33 | C32 | C46 | H462 | 59.4° | 180.0° |
| C33 | C32 | C46 | H463 | 168.9° | 60.1° |
| C32 | C33 | O33 | C34 | 120.3° | 120.0° |
| C32 | C33 | O33 | H33 | 120.4° | 120.1° |
| C32 | C33 | C34 | H33 | 120.4° | 120.0° |
| C32 | C33 | O33 | C53 | 154.3° | 145.3° |
| C32 | C33 | C34 | C35 | 61.2° | 62.8° |
| C32 | C33 | C34 | H341 | 173.6° | 177.3° |
| C32 | C33 | C34 | H342 | 64.1° | 57.2° |
| H32 | C32 | C46 | H461 | 56.8° | 179.9° |
| H32 | C32 | C46 | H462 | 178.0° | 60.0° |
| H32 | C32 | C46 | H463 | 68.4° | 60.0° |
| H32 | C32 | C33 | O33 | 62.3° | 60.0° |
| H32 | C32 | C33 | C34 | 58.1° | 60.0° |
| H32 | C32 | C33 | H33 | 177.3° | 180.0° |
| H461 | C46 | H462 | H463 | 117.3° | 120.0° |
| O33 | C33 | C34 | H33 | 120.4° | 120.0° |
| C33 | O33 | C53 | H531 | 179.9° | 175.0° |
| C33 | O33 | C53 | H532 | 54.7° | 65.0° |
| C33 | O33 | C53 | H533 | 54.8° | 55.1° |
| O33 | C33 | C34 | C35 | 58.0° | 57.3° |
| O33 | C33 | C34 | H341 | 67.2° | 62.7° |
| O33 | C33 | C34 | H342 | 176.7° | 177.3° |
| C34 | C33 | O33 | C53 | 85.4° | 94.8° |
| C33 | C34 | C35 | H341 | 125.2° | 120.0° |
| C33 | C34 | C35 | H342 | 125.3° | 120.0° |
| C33 | C34 | H341 | H342 | 118.4° | 120.1° |
| C33 | C34 | C35 | C36 | 114.7° | 126.0° |
| C33 | C34 | C35 | H35 | 65.4° | 54.0° |
| H33 | C33 | O33 | C53 | 33.9° | 25.2° |
| H33 | C33 | C34 | C35 | 178.4° | 177.2° |
| H33 | C33 | C34 | H341 | 53.2° | 57.3° |
| H33 | C33 | C34 | H342 | 56.3° | 62.8° |
| O33 | C53 | H531 | H532 | 125.3° | 120.0° |
| O33 | C53 | H531 | H533 | 125.2° | 119.9° |
| O33 | C53 | H532 | H533 | 117.4° | 120.0° |
| H531 | C53 | H532 | H533 | 117.4° | 120.0° |
| C35 | C34 | H341 | H342 | 118.2° | 120.0° |
| C34 | C35 | C36 | H35 | 179.9° | 180.0° |
| C34 | C35 | C36 | N36 | 178.8° | 180.0° |
| C34 | C35 | C36 | H36 | 1.2° | 0.1° |
| H341 | C34 | C35 | C36 | 120.0° | 6.0° |
| H341 | C34 | C35 | H35 | 59.9° | 174.0° |
| H342 | C34 | C35 | C36 | 10.6° | 114.0° |
| H342 | C34 | C35 | H35 | 169.3° | 66.0° |
| C35 | C36 | N36 | H36 | 180.0° | 179.9° |
| C35 | C36 | N36 | C47 | 2.1° | 0.0° |
| C35 | C36 | N36 | C37 | 177.5° | 179.9° |
| H35 | C35 | C36 | N36 | 1.1° | 0.0° |
| H35 | C35 | C36 | H36 | 178.9° | 179.9° |
| C36 | N36 | C47 | C37 | 179.6° | 180.0° |
| C36 | N36 | C47 | H471 | 179.9° | 180.0° |
| C36 | N36 | C47 | H472 | 54.7° | 60.0° |
| C36 | N36 | C47 | H473 | 54.8° | 60.0° |
| C36 | N36 | C37 | O37 | 177.0° | 180.0° |
| C36 | N36 | C37 | H37 | 3.1° | 0.0° |
| H36 | C36 | N36 | C47 | 177.9° | 179.9° |
| H36 | C36 | N36 | C37 | 2.5° | 0.0° |
| N36 | C47 | H471 | H472 | 125.3° | 120.0° |
| N36 | C47 | H471 | H473 | 125.2° | 119.9° |
| N36 | C47 | H472 | H473 | 111.9° | 119.9° |
| C47 | N36 | C37 | O37 | 2.6° | 0.1° |
| C47 | N36 | C37 | H37 | 177.3° | 180.0° |
| C37 | N36 | C47 | H471 | 0.5° | 0.1° |
| C37 | N36 | C47 | H472 | 124.8° | 120.0° |
| C37 | N36 | C47 | H473 | 125.7° | 120.1° |
| N36 | C37 | O37 | H37 | 179.9° | 179.9° |
| H471 | C47 | H472 | H473 | 111.7° | 120.1° |
