ARD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.35Å | 1.46Å | |
| O1 | C33 | sing | 1.45Å | 1.40Å | |
| C1 | O2 | doub | 1.20Å | 1.24Å | |
| C1 | C2 | sing | 1.49Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | N1 | sing | 1.47Å | 1.42Å | |
| C2 | H2 | sing | 1.11Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.60Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.54Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | N1 | sing | 1.49Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| N1 | C7 | sing | 1.33Å | 1.31Å | |
| C7 | O3 | doub | 1.21Å | 1.28Å | |
| C7 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | O4 | doub | 1.21Å | 1.29Å | |
| C8 | C9 | sing | 1.50Å | 1.49Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C9 | O5 | sing | 1.42Å | 1.53Å | |
| C9 | O6 | sing | 1.43Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.63Å | |
| C10 | C42 | sing | 1.53Å | 1.60Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.54Å | 1.55Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | O5 | sing | 1.41Å | 1.49Å | |
| C13 | C14 | sing | 1.51Å | 1.64Å | |
| C13 | H13 | sing | 1.12Å | 1.11Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C42 | H421 | sing | 1.09Å | 1.11Å | |
| C42 | H422 | sing | 1.09Å | 1.11Å | |
| C42 | H423 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.52Å | 1.57Å | |
| C14 | H141 | sing | 1.10Å | 1.11Å | |
| C14 | H142 | sing | 1.10Å | 1.12Å | |
| C15 | C49 | sing | 1.50Å | 1.42Å | |
| C15 | C16 | sing | 1.52Å | 1.60Å | |
| C15 | H15 | sing | 1.09Å | 1.12Å | |
| C49 | C54 | doub | 1.36Å | 1.45Å | Aromatic |
| C49 | S1 | sing | 1.79Å | 1.74Å | Aromatic |
| C16 | C43 | sing | 1.52Å | 1.46Å | |
| C16 | C17 | doub | 1.32Å | 1.30Å | |
| C43 | H431 | sing | 1.09Å | 1.12Å | |
| C43 | H432 | sing | 1.09Å | 1.12Å | |
| C43 | H433 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.47Å | 1.55Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.35Å | 1.31Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.46Å | 1.48Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.33Å | 1.36Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.51Å | 1.55Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C44 | sing | 1.53Å | 1.58Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | H22 | sing | 1.09Å | 1.12Å | |
| C44 | H441 | sing | 1.09Å | 1.12Å | |
| C44 | H442 | sing | 1.09Å | 1.11Å | |
| C44 | H443 | sing | 1.09Å | 1.11Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| C24 | C45 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C24 | H24 | sing | 1.09Å | 1.11Å | |
| C45 | H451 | sing | 1.09Å | 1.11Å | |
| C45 | H452 | sing | 1.09Å | 1.11Å | |
| C45 | H453 | sing | 1.09Å | 1.12Å | |
| C25 | O8 | doub | 1.21Å | 1.25Å | |
| C25 | C26 | sing | 1.51Å | 1.60Å | |
| C26 | O9 | sing | 1.43Å | 1.50Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | H26 | sing | 1.09Å | 1.11Å | |
| O9 | C50 | sing | 1.43Å | 1.38Å | |
| C50 | H501 | sing | 1.09Å | 1.12Å | |
| C50 | H502 | sing | 1.09Å | 1.12Å | |
| C50 | H503 | sing | 1.09Å | 1.11Å | |
| C27 | O10 | sing | 1.43Å | 1.44Å | |
| C27 | C28 | sing | 1.51Å | 1.56Å | |
| C27 | H27 | sing | 1.09Å | 1.11Å | |
| O10 | HO1 | sing | 0.97Å | 0.95Å | |
| C28 | C46 | sing | 1.50Å | 1.51Å | |
| C28 | C29 | doub | 1.31Å | 1.36Å | |
| C46 | H461 | sing | 1.09Å | 1.11Å | |
| C46 | H462 | sing | 1.09Å | 1.11Å | |
| C46 | H463 | sing | 1.09Å | 1.12Å | |
| C29 | C30 | sing | 1.51Å | 1.57Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | C47 | sing | 1.53Å | 1.54Å | |
| C30 | C31 | sing | 1.51Å | 1.52Å | |
| C30 | H30 | sing | 1.08Å | 1.11Å | |
| C47 | H471 | sing | 1.09Å | 1.11Å | |
| C47 | H472 | sing | 1.09Å | 1.12Å | |
| C47 | H473 | sing | 1.09Å | 1.12Å | |
| C31 | O11 | doub | 1.21Å | 1.23Å | |
| C31 | C32 | sing | 1.50Å | 1.56Å | |
| C32 | C33 | sing | 1.53Å | 1.63Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.11Å | |
| C33 | C34 | sing | 1.53Å | 1.56Å | |
| C33 | H33 | sing | 1.09Å | 1.12Å | |
| C34 | C48 | sing | 1.53Å | 1.59Å | |
| C34 | C35 | sing | 1.53Å | 1.56Å | |
| C34 | H34 | sing | 1.09Å | 1.11Å | |
| C48 | H481 | sing | 1.09Å | 1.11Å | |
| C48 | H482 | sing | 1.09Å | 1.11Å | |
| C48 | H483 | sing | 1.09Å | 1.11Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C35 | H351 | sing | 1.09Å | 1.11Å | |
| C35 | H352 | sing | 1.09Å | 1.12Å | |
| C36 | C37 | sing | 1.53Å | 1.64Å | |
| C36 | C41 | sing | 1.53Å | 1.50Å | |
| C36 | H36 | sing | 1.09Å | 1.12Å | |
| C37 | C38 | sing | 1.53Å | 1.55Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C38 | O12 | sing | 1.43Å | 1.42Å | |
| C38 | C39 | sing | 1.53Å | 1.57Å | |
| C38 | H38 | sing | 1.09Å | 1.12Å | |
| O12 | C51 | sing | 1.43Å | 1.52Å | |
| C51 | H511 | sing | 1.09Å | 1.12Å | |
| C51 | H512 | sing | 1.09Å | 1.12Å | |
| C51 | H513 | sing | 1.09Å | 1.11Å | |
| C39 | O13 | sing | 1.43Å | 1.50Å | |
| C39 | C40 | sing | 1.53Å | 1.53Å | |
| C39 | H39 | sing | 1.09Å | 1.11Å | |
| O13 | HO' | sing | 0.97Å | 0.95Å | |
| C40 | C41 | sing | 1.53Å | 1.55Å | |
| C40 | H401 | sing | 1.09Å | 1.12Å | |
| C40 | H402 | sing | 1.09Å | 1.12Å | |
| C41 | H411 | sing | 1.09Å | 1.11Å | |
| C41 | H412 | sing | 1.09Å | 1.11Å | |
| C52 | C53 | doub | 1.36Å | 1.46Å | Aromatic |
| C52 | C55 | sing | 1.51Å | 1.42Å | |
| C52 | S1 | sing | 1.78Å | 1.64Å | Aromatic |
| C53 | C54 | sing | 1.38Å | 1.37Å | Aromatic |
| C53 | H53 | sing | 1.08Å | 1.10Å | |
| C54 | H54 | sing | 1.08Å | 1.10Å | |
| C55 | H551 | sing | 1.09Å | 1.11Å | |
| C55 | H552 | sing | 1.09Å | 1.12Å | |
| C55 | H553 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C33 | 114.2° | 121.4° |
| O1 | C1 | O2 | 127.2° | 118.7° |
| O1 | C1 | C2 | 112.9° | 118.2° |
| O1 | C33 | C32 | 108.0° | 109.2° |
| O1 | C33 | C34 | 95.6° | 109.3° |
| O1 | C33 | H33 | 118.2° | 109.4° |
| O2 | C1 | C2 | 117.7° | 123.1° |
| C1 | C2 | C3 | 112.7° | 110.4° |
| C1 | C2 | N1 | 118.8° | 117.5° |
| C1 | C2 | H2 | 100.6° | 107.2° |
| C3 | C2 | N1 | 111.8° | 107.3° |
| C3 | C2 | H2 | 109.6° | 106.9° |
| C2 | C3 | C4 | 105.6° | 109.1° |
| C2 | C3 | H31 | 113.7° | 109.0° |
| C2 | C3 | H32 | 113.7° | 109.3° |
| N1 | C2 | H2 | 101.7° | 106.9° |
| C2 | N1 | C6 | 120.0° | 114.6° |
| C2 | N1 | C7 | 118.3° | 127.6° |
| C4 | C3 | H31 | 113.6° | 109.6° |
| C4 | C3 | H32 | 113.7° | 109.8° |
| C3 | C4 | C5 | 110.3° | 110.0° |
| C3 | C4 | H41 | 111.9° | 109.4° |
| C3 | C4 | H42 | 111.9° | 109.2° |
| H31 | C3 | H32 | 96.8° | 110.0° |
| C5 | C4 | H41 | 111.9° | 109.4° |
| C5 | C4 | H42 | 111.9° | 109.5° |
| C4 | C5 | C6 | 112.0° | 109.2° |
| C4 | C5 | H51 | 111.3° | 109.7° |
| C4 | C5 | H52 | 111.2° | 109.5° |
| H41 | C4 | H42 | 98.5° | 109.4° |
| C6 | C5 | H51 | 111.3° | 109.5° |
| C6 | C5 | H52 | 111.3° | 109.4° |
| C5 | C6 | N1 | 102.3° | 106.1° |
| C5 | C6 | H61 | 114.9° | 110.2° |
| C5 | C6 | H62 | 114.9° | 110.0° |
| H51 | C5 | H52 | 99.1° | 109.5° |
| N1 | C6 | H61 | 114.9° | 109.4° |
| N1 | C6 | H62 | 115.0° | 109.8° |
| C6 | N1 | C7 | 121.3° | 117.9° |
| H61 | C6 | H62 | 95.6° | 111.1° |
| N1 | C7 | O3 | 116.3° | 119.2° |
| N1 | C7 | C8 | 127.4° | 124.1° |
| O3 | C7 | C8 | 115.6° | 116.4° |
| C7 | C8 | O4 | 123.7° | 117.0° |
| C7 | C8 | C9 | 119.1° | 125.4° |
| O4 | C8 | C9 | 116.1° | 117.6° |
| C8 | C9 | C10 | 111.2° | 108.8° |
| C8 | C9 | O5 | 108.3° | 110.6° |
| C8 | C9 | O6 | 106.8° | 108.7° |
| C10 | C9 | O5 | 108.5° | 110.3° |
| C10 | C9 | O6 | 114.0° | 108.6° |
| C9 | C10 | C11 | 109.0° | 110.6° |
| C9 | C10 | C42 | 104.6° | 109.5° |
| C9 | C10 | H10 | 112.5° | 109.7° |
| O5 | C9 | O6 | 107.9° | 109.9° |
| C9 | O5 | C13 | 109.0° | 109.9° |
| C9 | O6 | HO6 | 106.8° | 106.8° |
| C11 | C10 | C42 | 108.6° | 108.5° |
| C11 | C10 | H10 | 108.9° | 109.3° |
| C10 | C11 | C12 | 106.7° | 107.9° |
| C10 | C11 | H111 | 113.3° | 109.7° |
| C10 | C11 | H112 | 113.2° | 109.7° |
| C42 | C10 | H10 | 113.0° | 109.1° |
| C10 | C42 | H421 | 104.6° | 109.4° |
| C10 | C42 | H422 | 114.0° | 109.5° |
| C10 | C42 | H423 | 114.0° | 109.5° |
| C12 | C11 | H111 | 113.3° | 109.7° |
| C12 | C11 | H112 | 113.2° | 109.9° |
| C11 | C12 | C13 | 111.0° | 106.5° |
| C11 | C12 | H121 | 111.7° | 109.3° |
| C11 | C12 | H122 | 111.6° | 109.8° |
| H111 | C11 | H112 | 97.2° | 110.0° |
| C13 | C12 | H121 | 111.6° | 111.0° |
| C13 | C12 | H122 | 111.6° | 110.2° |
| C12 | C13 | O5 | 107.7° | 110.8° |
| C12 | C13 | C14 | 106.5° | 113.1° |
| C12 | C13 | H13 | 110.5° | 104.8° |
| H121 | C12 | H122 | 98.7° | 110.0° |
| O5 | C13 | C14 | 102.6° | 115.5° |
| O5 | C13 | H13 | 113.9° | 106.5° |
| C14 | C13 | H13 | 115.0° | 105.2° |
| C13 | C14 | C15 | 104.7° | 117.4° |
| C13 | C14 | H141 | 114.0° | 107.5° |
| C13 | C14 | H142 | 114.0° | 107.4° |
| H421 | C42 | H422 | 114.1° | 109.5° |
| H421 | C42 | H423 | 114.1° | 109.4° |
| H422 | C42 | H423 | 96.4° | 109.5° |
| C15 | C14 | H141 | 114.0° | 108.3° |
| C15 | C14 | H142 | 114.0° | 108.4° |
| C14 | C15 | C49 | 112.9° | 111.0° |
| C14 | C15 | C16 | 109.2° | 107.4° |
| C14 | C15 | H15 | 107.0° | 110.0° |
| H141 | C14 | H142 | 96.5° | 107.5° |
| C49 | C15 | C16 | 108.4° | 109.7° |
| C49 | C15 | H15 | 107.8° | 109.8° |
| C15 | C49 | C54 | 119.0° | 129.0° |
| C15 | C49 | S1 | 133.7° | 129.0° |
| C16 | C15 | H15 | 111.6° | 108.9° |
| C15 | C16 | C43 | 108.0° | 117.1° |
| C15 | C16 | C17 | 121.9° | 124.3° |
| C54 | C49 | S1 | 107.2° | 102.0° |
| C49 | C54 | C53 | 114.9° | 119.0° |
| C49 | C54 | H54 | 125.0° | 120.5° |
| C49 | S1 | C52 | 95.2° | 98.1° |
| C43 | C16 | C17 | 128.7° | 118.6° |
| C16 | C43 | H431 | 108.0° | 109.5° |
| C16 | C43 | H432 | 112.8° | 109.5° |
| C16 | C43 | H433 | 112.8° | 109.5° |
| C16 | C17 | C18 | 119.1° | 119.6° |
| C16 | C17 | H17 | 112.1° | 124.0° |
| H431 | C43 | H432 | 112.7° | 109.4° |
| H431 | C43 | H433 | 112.7° | 109.5° |
| H432 | C43 | H433 | 97.7° | 109.5° |
| C18 | C17 | H17 | 128.9° | 116.5° |
| C17 | C18 | C19 | 118.7° | 119.3° |
| C17 | C18 | H18 | 128.8° | 122.9° |
| C19 | C18 | H18 | 112.4° | 117.8° |
| C18 | C19 | C20 | 108.6° | 118.5° |
| C18 | C19 | H19 | 120.7° | 120.3° |
| C20 | C19 | H19 | 130.7° | 121.2° |
| C19 | C20 | C21 | 115.3° | 119.4° |
| C19 | C20 | H20 | 126.3° | 119.7° |
| C21 | C20 | H20 | 118.3° | 120.9° |
| C20 | C21 | C22 | 121.6° | 120.4° |
| C20 | C21 | H21 | 112.4° | 119.2° |
| C22 | C21 | H21 | 126.0° | 120.4° |
| C21 | C22 | C44 | 115.4° | 109.5° |
| C21 | C22 | C23 | 108.7° | 108.7° |
| C21 | C22 | H22 | 104.9° | 109.6° |
| C44 | C22 | C23 | 105.8° | 109.4° |
| C44 | C22 | H22 | 107.8° | 109.3° |
| C22 | C44 | H441 | 115.4° | 109.5° |
| C22 | C44 | H442 | 110.1° | 109.4° |
| C22 | C44 | H443 | 110.0° | 109.5° |
| C23 | C22 | H22 | 114.6° | 110.3° |
| C22 | C23 | C24 | 120.9° | 109.7° |
| C22 | C23 | H231 | 108.1° | 109.3° |
| C22 | C23 | H232 | 108.2° | 109.2° |
| H441 | C44 | H442 | 110.0° | 109.5° |
| H441 | C44 | H443 | 110.0° | 109.5° |
| H442 | C44 | H443 | 100.2° | 109.5° |
| C24 | C23 | H231 | 108.1° | 109.6° |
| C24 | C23 | H232 | 108.1° | 109.4° |
| C23 | C24 | C45 | 107.1° | 109.3° |
| C23 | C24 | C25 | 111.2° | 109.7° |
| C23 | C24 | H24 | 111.1° | 109.8° |
| H231 | C23 | H232 | 101.8° | 109.6° |
| C45 | C24 | C25 | 112.7° | 109.1° |
| C45 | C24 | H24 | 109.5° | 109.4° |
| C24 | C45 | H451 | 107.2° | 109.5° |
| C24 | C45 | H452 | 113.1° | 109.4° |
| C24 | C45 | H453 | 113.1° | 109.5° |
| C25 | C24 | H24 | 105.3° | 109.6° |
| C24 | C25 | O8 | 123.2° | 120.2° |
| C24 | C25 | C26 | 117.1° | 119.7° |
| H451 | C45 | H452 | 113.1° | 109.5° |
| H451 | C45 | H453 | 113.0° | 109.5° |
| H452 | C45 | H453 | 97.3° | 109.4° |
| O8 | C25 | C26 | 118.3° | 120.1° |
| C25 | C26 | O9 | 107.5° | 109.3° |
| C25 | C26 | C27 | 112.7° | 110.2° |
| C25 | C26 | H26 | 106.3° | 109.3° |
| O9 | C26 | C27 | 100.9° | 109.6° |
| O9 | C26 | H26 | 117.2° | 109.3° |
| C26 | O9 | C50 | 118.6° | 106.8° |
| C27 | C26 | H26 | 112.4° | 109.1° |
| C26 | C27 | O10 | 109.0° | 109.7° |
| C26 | C27 | C28 | 111.6° | 109.3° |
| C26 | C27 | H27 | 109.5° | 109.7° |
| O9 | C50 | H501 | 118.7° | 109.5° |
| O9 | C50 | H502 | 108.9° | 109.5° |
| O9 | C50 | H503 | 108.9° | 109.4° |
| H501 | C50 | H502 | 108.8° | 109.5° |
| H501 | C50 | H503 | 108.9° | 109.5° |
| H502 | C50 | H503 | 101.2° | 109.5° |
| O10 | C27 | C28 | 112.8° | 109.2° |
| O10 | C27 | H27 | 108.3° | 110.0° |
| C27 | O10 | HO1 | 109.0° | 106.8° |
| C28 | C27 | H27 | 105.5° | 109.0° |
| C27 | C28 | C46 | 111.9° | 119.5° |
| C27 | C28 | C29 | 118.9° | 118.7° |
| C46 | C28 | C29 | 129.2° | 121.8° |
| C28 | C46 | H461 | 111.9° | 109.5° |
| C28 | C46 | H462 | 111.3° | 109.4° |
| C28 | C46 | H463 | 111.3° | 109.5° |
| C28 | C29 | C30 | 117.4° | 122.9° |
| C28 | C29 | H29 | 114.5° | 118.3° |
| H461 | C46 | H462 | 111.4° | 109.4° |
| H461 | C46 | H463 | 111.3° | 109.5° |
| H462 | C46 | H463 | 99.1° | 109.5° |
| C30 | C29 | H29 | 128.0° | 118.8° |
| C29 | C30 | C47 | 106.8° | 109.0° |
| C29 | C30 | C31 | 102.7° | 107.5° |
| C29 | C30 | H30 | 115.3° | 111.8° |
| C47 | C30 | C31 | 109.3° | 109.7° |
| C47 | C30 | H30 | 109.3° | 108.8° |
| C30 | C47 | H471 | 106.9° | 109.5° |
| C30 | C47 | H472 | 113.2° | 109.5° |
| C30 | C47 | H473 | 113.2° | 109.5° |
| C31 | C30 | H30 | 113.1° | 110.0° |
| C30 | C31 | O11 | 125.0° | 119.3° |
| C30 | C31 | C32 | 112.9° | 121.0° |
| H471 | C47 | H472 | 113.2° | 109.5° |
| H471 | C47 | H473 | 113.2° | 109.4° |
| H472 | C47 | H473 | 97.2° | 109.5° |
| O11 | C31 | C32 | 121.6° | 119.8° |
| C31 | C32 | C33 | 105.1° | 110.3° |
| C31 | C32 | H321 | 113.8° | 109.7° |
| C31 | C32 | H322 | 113.8° | 109.8° |
| C33 | C32 | H321 | 113.9° | 109.0° |
| C33 | C32 | H322 | 113.9° | 108.7° |
| C32 | C33 | C34 | 107.9° | 109.4° |
| C32 | C33 | H33 | 107.8° | 109.3° |
| H321 | C32 | H322 | 96.6° | 109.4° |
| C34 | C33 | H33 | 118.3° | 110.2° |
| C33 | C34 | C48 | 109.6° | 109.4° |
| C33 | C34 | C35 | 113.8° | 109.5° |
| C33 | C34 | H34 | 104.7° | 109.5° |
| C48 | C34 | C35 | 103.6° | 109.5° |
| C48 | C34 | H34 | 114.8° | 109.4° |
| C34 | C48 | H481 | 109.6° | 109.5° |
| C34 | C48 | H482 | 112.1° | 109.6° |
| C34 | C48 | H483 | 112.1° | 109.4° |
| C35 | C34 | H34 | 110.6° | 109.5° |
| C34 | C35 | C36 | 112.5° | 109.5° |
| C34 | C35 | H351 | 111.1° | 109.5° |
| C34 | C35 | H352 | 111.1° | 109.5° |
| H481 | C48 | H482 | 112.2° | 109.5° |
| H481 | C48 | H483 | 112.2° | 109.4° |
| H482 | C48 | H483 | 98.3° | 109.5° |
| C36 | C35 | H351 | 111.0° | 109.5° |
| C36 | C35 | H352 | 111.1° | 109.4° |
| C35 | C36 | C37 | 107.1° | 109.5° |
| C35 | C36 | C41 | 112.3° | 109.5° |
| C35 | C36 | H36 | 107.3° | 109.5° |
| H351 | C35 | H352 | 99.3° | 109.5° |
| C37 | C36 | C41 | 102.6° | 109.5° |
| C37 | C36 | H36 | 116.2° | 109.5° |
| C36 | C37 | C38 | 112.2° | 109.5° |
| C36 | C37 | H371 | 111.2° | 109.4° |
| C36 | C37 | H372 | 111.2° | 109.5° |
| C41 | C36 | H36 | 111.4° | 109.4° |
| C36 | C41 | C40 | 118.7° | 109.5° |
| C36 | C41 | H411 | 108.9° | 109.5° |
| C36 | C41 | H412 | 108.9° | 109.5° |
| C38 | C37 | H371 | 111.2° | 109.4° |
| C38 | C37 | H372 | 111.2° | 109.5° |
| C37 | C38 | O12 | 106.3° | 109.5° |
| C37 | C38 | C39 | 108.2° | 109.5° |
| C37 | C38 | H38 | 110.4° | 109.4° |
| H371 | C37 | H372 | 99.2° | 109.5° |
| O12 | C38 | C39 | 102.9° | 109.5° |
| O12 | C38 | H38 | 115.1° | 109.5° |
| C38 | O12 | C51 | 114.3° | 106.8° |
| C39 | C38 | H38 | 113.4° | 109.4° |
| C38 | C39 | O13 | 104.0° | 109.4° |
| C38 | C39 | C40 | 106.5° | 109.5° |
| C38 | C39 | H39 | 115.1° | 109.5° |
| O12 | C51 | H511 | 114.3° | 109.5° |
| O12 | C51 | H512 | 110.4° | 109.5° |
| O12 | C51 | H513 | 110.4° | 109.5° |
| H511 | C51 | H512 | 110.4° | 109.5° |
| H511 | C51 | H513 | 110.5° | 109.4° |
| H512 | C51 | H513 | 99.8° | 109.5° |
| O13 | C39 | C40 | 110.5° | 109.5° |
| O13 | C39 | H39 | 111.5° | 109.4° |
| C39 | O13 | HO' | 104.0° | 106.8° |
| C40 | C39 | H39 | 109.1° | 109.5° |
| C39 | C40 | C41 | 109.8° | 109.5° |
| C39 | C40 | H401 | 112.1° | 109.5° |
| C39 | C40 | H402 | 112.0° | 109.5° |
| C41 | C40 | H401 | 112.1° | 109.5° |
| C41 | C40 | H402 | 112.1° | 109.4° |
| C40 | C41 | H411 | 108.9° | 109.4° |
| C40 | C41 | H412 | 108.9° | 109.5° |
| H401 | C40 | H402 | 98.3° | 109.5° |
| H411 | C41 | H412 | 101.2° | 109.5° |
| C53 | C52 | C55 | 121.8° | 129.0° |
| C53 | C52 | S1 | 112.2° | 102.0° |
| C52 | C53 | C54 | 110.4° | 119.0° |
| C52 | C53 | H53 | 127.4° | 120.6° |
| C55 | C52 | S1 | 125.9° | 129.1° |
| C52 | C55 | H551 | 121.8° | 109.4° |
| C52 | C55 | H552 | 107.8° | 109.5° |
| C52 | C55 | H553 | 107.8° | 109.5° |
| C54 | C53 | H53 | 122.2° | 120.4° |
| C53 | C54 | H54 | 120.1° | 120.5° |
| H551 | C55 | H552 | 107.8° | 109.5° |
| H551 | C55 | H553 | 107.9° | 109.5° |
| H552 | C55 | H553 | 102.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 161.7° | 179.9° |
| O1 | C1 | C2 | C3 | 133.5° | 71.7° |
| O1 | C1 | C2 | N1 | 0.1° | 164.7° |
| O1 | C1 | C2 | H2 | 109.9° | 44.4° |
| C1 | O1 | C33 | C32 | 153.6° | 146.7° |
| C1 | O1 | C33 | C34 | 95.4° | 93.7° |
| C1 | O1 | C33 | H33 | 31.0° | 27.1° |
| C33 | O1 | C1 | O2 | 9.1° | 6.7° |
| C33 | O1 | C1 | C2 | 171.5° | 173.4° |
| O1 | C33 | C32 | C31 | 88.2° | 161.2° |
| O1 | C33 | C32 | C34 | 102.4° | 119.5° |
| O1 | C33 | C32 | H33 | 128.8° | 119.7° |
| O1 | C33 | C32 | H321 | 146.6° | 40.7° |
| O1 | C33 | C32 | H322 | 37.1° | 78.4° |
| O1 | C33 | C34 | H33 | 126.4° | 120.3° |
| O1 | C33 | C34 | C48 | 59.1° | 179.7° |
| O1 | C33 | C34 | C35 | 174.5° | 60.3° |
| O1 | C33 | C34 | H34 | 64.6° | 59.7° |
| O2 | C1 | C2 | C3 | 30.8° | 108.4° |
| O2 | C1 | C2 | N1 | 164.4° | 15.2° |
| O2 | C1 | C2 | H2 | 85.8° | 135.5° |
| C1 | C2 | C3 | N1 | 136.9° | 129.3° |
| C1 | C2 | C3 | H2 | 111.1° | 116.3° |
| C1 | C2 | N1 | H2 | 109.1° | 120.5° |
| C1 | C2 | C3 | C4 | 82.6° | 172.8° |
| C1 | C2 | C3 | H31 | 42.6° | 53.2° |
| C1 | C2 | C3 | H32 | 152.1° | 67.1° |
| C1 | C2 | N1 | C6 | 73.9° | 172.0° |
| C1 | C2 | N1 | C7 | 98.9° | 7.9° |
| C3 | C2 | N1 | H2 | 116.9° | 114.4° |
| C2 | C3 | C4 | H31 | 125.2° | 119.3° |
| C2 | C3 | C4 | H32 | 125.3° | 119.8° |
| C2 | C3 | H31 | H32 | 119.6° | 119.9° |
| C2 | C3 | C4 | C5 | 56.4° | 58.9° |
| C2 | C3 | C4 | H41 | 68.9° | 61.3° |
| C2 | C3 | C4 | H42 | 178.4° | 179.0° |
| C3 | C2 | N1 | C6 | 60.1° | 62.9° |
| C3 | C2 | N1 | C7 | 127.1° | 117.2° |
| N1 | C2 | C3 | C4 | 54.3° | 57.9° |
| N1 | C2 | C3 | H31 | 179.5° | 177.5° |
| N1 | C2 | C3 | H32 | 71.0° | 62.2° |
| C2 | N1 | C6 | C5 | 58.1° | 63.0° |
| C2 | N1 | C6 | C7 | 172.6° | 180.0° |
| C2 | N1 | C6 | H61 | 67.1° | 55.9° |
| C2 | N1 | C6 | H62 | 176.6° | 178.1° |
| C2 | N1 | C7 | O3 | 2.4° | 34.7° |
| C2 | N1 | C7 | C8 | 172.2° | 150.6° |
| H2 | C2 | C3 | C4 | 166.4° | 56.5° |
| H2 | C2 | C3 | H31 | 68.4° | 63.1° |
| H2 | C2 | C3 | H32 | 41.1° | 176.6° |
| H2 | C2 | N1 | C6 | 177.0° | 51.6° |
| H2 | C2 | N1 | C7 | 10.2° | 128.4° |
| C4 | C3 | H31 | H32 | 119.6° | 120.8° |
| C3 | C4 | C5 | H41 | 125.3° | 120.2° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.8° | 119.5° |
| C3 | C4 | C5 | C6 | 63.1° | 59.8° |
| C3 | C4 | C5 | H51 | 171.6° | 179.9° |
| C3 | C4 | C5 | H52 | 62.2° | 60.0° |
| H31 | C3 | C4 | C5 | 178.4° | 178.2° |
| H31 | C3 | C4 | H41 | 56.3° | 57.9° |
| H31 | C3 | C4 | H42 | 53.1° | 61.7° |
| H32 | C3 | C4 | C5 | 68.9° | 60.9° |
| H32 | C3 | C4 | H41 | 165.8° | 178.9° |
| H32 | C3 | C4 | H42 | 56.4° | 59.2° |
| C5 | C4 | H41 | H42 | 117.8° | 119.9° |
| C4 | C5 | C6 | H51 | 125.3° | 120.2° |
| C4 | C5 | C6 | H52 | 125.2° | 119.8° |
| C4 | C5 | H51 | H52 | 117.1° | 120.2° |
| C4 | C5 | C6 | N1 | 55.9° | 58.8° |
| C4 | C5 | C6 | H61 | 69.3° | 59.6° |
| C4 | C5 | C6 | H62 | 178.8° | 177.5° |
| H41 | C4 | C5 | C6 | 62.2° | 60.4° |
| H41 | C4 | C5 | H51 | 63.1° | 59.7° |
| H41 | C4 | C5 | H52 | 172.5° | 179.8° |
| H42 | C4 | C5 | C6 | 171.6° | 179.8° |
| H42 | C4 | C5 | H51 | 46.4° | 60.1° |
| H42 | C4 | C5 | H52 | 63.1° | 60.0° |
| C6 | C5 | H51 | H52 | 117.2° | 120.0° |
| C5 | C6 | N1 | H61 | 125.2° | 118.9° |
| C5 | C6 | N1 | H62 | 125.3° | 118.9° |
| C5 | C6 | H61 | H62 | 120.8° | 122.2° |
| C5 | C6 | N1 | C7 | 129.3° | 117.0° |
| H51 | C5 | C6 | N1 | 178.8° | 178.9° |
| H51 | C5 | C6 | H61 | 55.9° | 60.5° |
| H51 | C5 | C6 | H62 | 53.5° | 62.3° |
| H52 | C5 | C6 | N1 | 69.3° | 61.1° |
| H52 | C5 | C6 | H61 | 165.4° | 179.5° |
| H52 | C5 | C6 | H62 | 56.0° | 57.7° |
| N1 | C6 | H61 | H62 | 120.8° | 121.4° |
| C6 | N1 | C7 | O3 | 175.1° | 145.3° |
| C6 | N1 | C7 | C8 | 15.1° | 29.4° |
| H61 | C6 | N1 | C7 | 105.5° | 124.1° |
| H62 | C6 | N1 | C7 | 4.1° | 1.9° |
| N1 | C7 | O3 | C8 | 171.1° | 175.1° |
| N1 | C7 | C8 | O4 | 65.1° | 23.0° |
| N1 | C7 | C8 | C9 | 102.6° | 158.4° |
| O3 | C7 | C8 | O4 | 104.8° | 162.2° |
| O3 | C7 | C8 | C9 | 87.4° | 16.5° |
| C7 | C8 | O4 | C9 | 168.1° | 178.8° |
| C7 | C8 | C9 | C10 | 62.4° | 154.1° |
| C7 | C8 | C9 | O5 | 56.7° | 84.7° |
| C7 | C8 | C9 | O6 | 172.7° | 36.1° |
| O4 | C8 | C9 | C10 | 129.0° | 27.3° |
| O4 | C8 | C9 | O5 | 111.9° | 93.9° |
| O4 | C8 | C9 | O6 | 4.0° | 145.3° |
| C8 | C9 | C10 | O5 | 118.9° | 121.4° |
| C8 | C9 | C10 | O6 | 120.9° | 118.1° |
| C8 | C9 | O5 | O6 | 115.3° | 120.0° |
| C8 | C9 | C10 | C11 | 178.7° | 178.6° |
| C8 | C9 | C10 | C42 | 62.6° | 61.9° |
| C8 | C9 | C10 | H10 | 60.4° | 57.9° |
| C8 | C9 | O5 | C13 | 171.9° | 178.1° |
| C8 | C9 | O6 | HO6 | 180.0° | 61.9° |
| C10 | C9 | O5 | O6 | 123.9° | 119.7° |
| C9 | C10 | C11 | C42 | 113.4° | 120.2° |
| C9 | C10 | C11 | H10 | 123.1° | 120.9° |
| C9 | C10 | C42 | H10 | 122.8° | 120.2° |
| C9 | C10 | C11 | C12 | 57.6° | 55.4° |
| C9 | C10 | C11 | H111 | 67.6° | 174.8° |
| C9 | C10 | C11 | H112 | 177.2° | 64.3° |
| C10 | C9 | O5 | C13 | 67.3° | 61.6° |
| C10 | C9 | O6 | HO6 | 56.8° | 180.0° |
| C9 | C10 | C42 | H421 | 180.0° | 179.2° |
| C9 | C10 | C42 | H422 | 54.7° | 60.8° |
| C9 | C10 | C42 | H423 | 54.7° | 59.3° |
| O5 | C9 | C10 | C11 | 62.4° | 57.1° |
| O5 | C9 | C10 | C42 | 178.4° | 176.6° |
| O5 | C9 | C10 | H10 | 58.5° | 63.6° |
| C9 | O5 | C13 | C12 | 64.8° | 66.5° |
| C9 | O5 | C13 | C14 | 177.0° | 163.2° |
| C9 | O5 | C13 | H13 | 58.1° | 46.9° |
| O5 | C9 | O6 | HO6 | 63.8° | 59.3° |
| O6 | C9 | C10 | C11 | 57.8° | 63.4° |
| O6 | C9 | C10 | C42 | 58.2° | 56.1° |
| O6 | C9 | C10 | H10 | 178.7° | 175.9° |
| O6 | C9 | O5 | C13 | 56.6° | 58.1° |
| C11 | C10 | C42 | H10 | 120.9° | 119.1° |
| C10 | C11 | C12 | H111 | 125.3° | 119.4° |
| C10 | C11 | C12 | H112 | 125.2° | 119.6° |
| C10 | C11 | H111 | H112 | 119.2° | 120.8° |
| C10 | C11 | C12 | C13 | 56.8° | 57.1° |
| C10 | C11 | C12 | H121 | 177.9° | 62.8° |
| C10 | C11 | C12 | H122 | 68.4° | 176.5° |
| C11 | C10 | C42 | H421 | 63.7° | 60.0° |
| C11 | C10 | C42 | H422 | 61.6° | 60.0° |
| C11 | C10 | C42 | H423 | 171.0° | 179.9° |
| C42 | C10 | C11 | C12 | 171.0° | 175.5° |
| C42 | C10 | C11 | H111 | 45.8° | 65.0° |
| C42 | C10 | C11 | H112 | 63.7° | 55.9° |
| C10 | C42 | H421 | H422 | 125.3° | 120.0° |
| C10 | C42 | H421 | H423 | 125.2° | 120.0° |
| C10 | C42 | H422 | H423 | 119.9° | 120.0° |
| H10 | C10 | C11 | C12 | 65.5° | 65.5° |
| H10 | C10 | C11 | H111 | 169.2° | 53.9° |
| H10 | C10 | C11 | H112 | 59.7° | 174.8° |
| H10 | C10 | C42 | H421 | 57.2° | 59.1° |
| H10 | C10 | C42 | H422 | 177.5° | 179.1° |
| H10 | C10 | C42 | H423 | 68.0° | 60.9° |
| C12 | C11 | H111 | H112 | 119.2° | 120.9° |
| C11 | C12 | C13 | H121 | 125.3° | 118.9° |
| C11 | C12 | C13 | H122 | 125.2° | 119.1° |
| C11 | C12 | H121 | H122 | 117.5° | 120.6° |
| C11 | C12 | C13 | O5 | 62.1° | 63.9° |
| C11 | C12 | C13 | C14 | 171.5° | 164.6° |
| C11 | C12 | C13 | H13 | 63.0° | 50.6° |
| H111 | C11 | C12 | C13 | 68.4° | 176.6° |
| H111 | C11 | C12 | H121 | 56.8° | 56.6° |
| H111 | C11 | C12 | H122 | 166.3° | 64.1° |
| H112 | C11 | C12 | C13 | 177.9° | 62.5° |
| H112 | C11 | C12 | H121 | 52.7° | 177.6° |
| H112 | C11 | C12 | H122 | 56.8° | 56.9° |
| C13 | C12 | H121 | H122 | 117.5° | 122.2° |
| C12 | C13 | O5 | C14 | 112.1° | 130.3° |
| C12 | C13 | O5 | H13 | 123.0° | 113.4° |
| C12 | C13 | C14 | H13 | 122.8° | 113.8° |
| C12 | C13 | C14 | C15 | 179.8° | 53.6° |
| C12 | C13 | C14 | H141 | 54.9° | 68.6° |
| C12 | C13 | C14 | H142 | 54.6° | 176.0° |
| H121 | C12 | C13 | O5 | 172.6° | 55.0° |
| H121 | C12 | C13 | C14 | 63.2° | 76.5° |
| H121 | C12 | C13 | H13 | 62.3° | 169.4° |
| H122 | C12 | C13 | O5 | 63.2° | 177.1° |
| H122 | C12 | C13 | C14 | 46.3° | 45.6° |
| H122 | C12 | C13 | H13 | 171.8° | 68.5° |
| O5 | C13 | C14 | H13 | 124.2° | 117.0° |
| O5 | C13 | C14 | C15 | 66.8° | 75.5° |
| O5 | C13 | C14 | H141 | 167.9° | 162.2° |
| O5 | C13 | C14 | H142 | 58.4° | 46.8° |
| C13 | C14 | C15 | H141 | 125.3° | 121.8° |
| C13 | C14 | C15 | H142 | 125.3° | 121.8° |
| C13 | C14 | H141 | H142 | 119.9° | 115.4° |
| C13 | C14 | C15 | C49 | 60.3° | 36.7° |
| C13 | C14 | C15 | C16 | 179.0° | 156.6° |
| C13 | C14 | C15 | H15 | 58.1° | 85.0° |
| H13 | C13 | C14 | C15 | 57.4° | 167.4° |
| H13 | C13 | C14 | H141 | 67.8° | 45.2° |
| H13 | C13 | C14 | H142 | 177.3° | 70.2° |
| H421 | C42 | H422 | H423 | 120.0° | 120.0° |
| C15 | C14 | H141 | H142 | 119.9° | 116.9° |
| C14 | C15 | C49 | C16 | 121.1° | 118.5° |
| C14 | C15 | C49 | H15 | 117.9° | 121.8° |
| C14 | C15 | C16 | H15 | 118.0° | 119.1° |
| C14 | C15 | C49 | C54 | 112.3° | 121.7° |
| C14 | C15 | C49 | S1 | 63.9° | 58.6° |
| C14 | C15 | C16 | C43 | 160.5° | 46.0° |
| C14 | C15 | C16 | C17 | 7.3° | 132.3° |
| H141 | C14 | C15 | C49 | 65.0° | 158.5° |
| H141 | C14 | C15 | C16 | 55.7° | 81.6° |
| H141 | C14 | C15 | H15 | 176.6° | 36.8° |
| H142 | C14 | C15 | C49 | 174.4° | 85.2° |
| H142 | C14 | C15 | C16 | 53.7° | 34.8° |
| H142 | C14 | C15 | H15 | 67.2° | 153.2° |
| C49 | C15 | C16 | H15 | 118.5° | 120.1° |
| C15 | C49 | C54 | S1 | 177.1° | 179.8° |
| C49 | C15 | C16 | C43 | 76.0° | 166.7° |
| C49 | C15 | C16 | C17 | 116.2° | 11.6° |
| C15 | C49 | S1 | C52 | 176.5° | 180.0° |
| C15 | C49 | C54 | C53 | 179.1° | 179.8° |
| C15 | C49 | C54 | H54 | 1.0° | 0.3° |
| C16 | C15 | C49 | C54 | 126.5° | 119.7° |
| C16 | C15 | C49 | S1 | 57.3° | 60.0° |
| C15 | C16 | C43 | C17 | 166.7° | 178.5° |
| C15 | C16 | C43 | H431 | 180.0° | 117.4° |
| C15 | C16 | C43 | H432 | 54.8° | 122.6° |
| C15 | C16 | C43 | H433 | 54.8° | 2.6° |
| C15 | C16 | C17 | C18 | 170.6° | 176.0° |
| C15 | C16 | C17 | H17 | 9.3° | 5.5° |
| H15 | C15 | C49 | C54 | 5.6° | 0.1° |
| H15 | C15 | C49 | S1 | 178.2° | 179.6° |
| H15 | C15 | C16 | C43 | 42.5° | 73.1° |
| H15 | C15 | C16 | C17 | 125.3° | 108.5° |
| C49 | C54 | C53 | C52 | 3.3° | 0.5° |
| C54 | C49 | S1 | C52 | 0.1° | 0.2° |
| C49 | C54 | C53 | H54 | 179.9° | 179.6° |
| C49 | C54 | C53 | H53 | 176.7° | 179.7° |
| C49 | S1 | C52 | C53 | 1.8° | 0.0° |
| C49 | S1 | C52 | C55 | 177.1° | 180.0° |
| S1 | C49 | C54 | C53 | 1.9° | 0.4° |
| S1 | C49 | C54 | H54 | 178.1° | 180.0° |
| C16 | C43 | H431 | H432 | 125.3° | 120.0° |
| C16 | C43 | H431 | H433 | 125.3° | 120.1° |
| C16 | C43 | H432 | H433 | 118.7° | 120.1° |
| C43 | C16 | C17 | C18 | 5.6° | 2.3° |
| C43 | C16 | C17 | H17 | 174.4° | 176.1° |
| C17 | C16 | C43 | H431 | 13.3° | 64.1° |
| C17 | C16 | C43 | H432 | 111.9° | 55.9° |
| C17 | C16 | C43 | H433 | 138.5° | 175.9° |
| C16 | C17 | C18 | H17 | 180.0° | 178.6° |
| C16 | C17 | C18 | C19 | 175.3° | 170.0° |
| C16 | C17 | C18 | H18 | 4.7° | 10.9° |
| H431 | C43 | H432 | H433 | 118.6° | 120.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.1° |
| C17 | C18 | C19 | C20 | 179.4° | 176.5° |
| C17 | C18 | C19 | H19 | 0.6° | 3.7° |
| H17 | C17 | C18 | C19 | 4.8° | 11.4° |
| H17 | C17 | C18 | H18 | 175.2° | 167.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 174.8° | 176.1° |
| C18 | C19 | C20 | H20 | 5.2° | 4.0° |
| H18 | C18 | C19 | C20 | 0.6° | 4.4° |
| H18 | C18 | C19 | H19 | 179.4° | 175.4° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 176.7° | 179.1° |
| C19 | C20 | C21 | H21 | 3.2° | 0.8° |
| H19 | C19 | C20 | C21 | 5.2° | 4.1° |
| H19 | C19 | C20 | H20 | 174.8° | 175.8° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C44 | 132.7° | 98.9° |
| C20 | C21 | C22 | C23 | 108.6° | 141.6° |
| C20 | C21 | C22 | H22 | 14.3° | 21.0° |
| H20 | C20 | C21 | C22 | 3.2° | 0.9° |
| H20 | C20 | C21 | H21 | 176.8° | 179.2° |
| C21 | C22 | C44 | C23 | 120.2° | 119.0° |
| C21 | C22 | C44 | H22 | 116.8° | 120.1° |
| C21 | C22 | C23 | H22 | 116.9° | 120.2° |
| C21 | C22 | C44 | H441 | 180.0° | 61.0° |
| C21 | C22 | C44 | H442 | 54.8° | 59.0° |
| C21 | C22 | C44 | H443 | 54.8° | 179.0° |
| C21 | C22 | C23 | C24 | 60.0° | 74.4° |
| C21 | C22 | C23 | H231 | 174.8° | 45.8° |
| C21 | C22 | C23 | H232 | 65.3° | 165.7° |
| H21 | C21 | C22 | C44 | 47.3° | 81.2° |
| H21 | C21 | C22 | C23 | 71.3° | 38.3° |
| H21 | C21 | C22 | H22 | 165.7° | 158.9° |
| C44 | C22 | C23 | H22 | 118.6° | 120.3° |
| C22 | C44 | H441 | H442 | 125.3° | 120.0° |
| C22 | C44 | H441 | H443 | 125.2° | 120.0° |
| C22 | C44 | H442 | H443 | 115.9° | 120.0° |
| C44 | C22 | C23 | C24 | 175.5° | 166.1° |
| C44 | C22 | C23 | H231 | 50.3° | 73.7° |
| C44 | C22 | C23 | H232 | 59.2° | 46.2° |
| C23 | C22 | C44 | H441 | 59.8° | 180.0° |
| C23 | C22 | C44 | H442 | 175.0° | 60.0° |
| C23 | C22 | C44 | H443 | 65.4° | 60.0° |
| C22 | C23 | C24 | H231 | 125.2° | 120.0° |
| C22 | C23 | C24 | H232 | 125.3° | 119.8° |
| C22 | C23 | H231 | H232 | 113.8° | 119.7° |
| C22 | C23 | C24 | C45 | 73.3° | 83.8° |
| C22 | C23 | C24 | C25 | 163.1° | 156.7° |
| C22 | C23 | C24 | H24 | 46.3° | 36.2° |
| H22 | C22 | C44 | H441 | 63.2° | 59.1° |
| H22 | C22 | C44 | H442 | 62.0° | 179.1° |
| H22 | C22 | C44 | H443 | 171.6° | 60.9° |
| H22 | C22 | C23 | C24 | 56.9° | 45.8° |
| H22 | C22 | C23 | H231 | 68.3° | 166.0° |
| H22 | C22 | C23 | H232 | 177.8° | 74.1° |
| H441 | C44 | H442 | H443 | 115.9° | 120.0° |
| C24 | C23 | H231 | H232 | 113.7° | 120.1° |
| C23 | C24 | C45 | C25 | 122.6° | 120.0° |
| C23 | C24 | C45 | H24 | 120.5° | 120.2° |
| C23 | C24 | C25 | H24 | 120.4° | 120.6° |
| C23 | C24 | C45 | H451 | 180.0° | 180.0° |
| C23 | C24 | C45 | H452 | 54.7° | 60.0° |
| C23 | C24 | C45 | H453 | 54.7° | 59.9° |
| C23 | C24 | C25 | O8 | 104.7° | 2.5° |
| C23 | C24 | C25 | C26 | 88.7° | 177.2° |
| H231 | C23 | C24 | C45 | 51.9° | 156.2° |
| H231 | C23 | C24 | C25 | 71.6° | 36.7° |
| H231 | C23 | C24 | H24 | 171.5° | 83.8° |
| H232 | C23 | C24 | C45 | 161.4° | 36.1° |
| H232 | C23 | C24 | C25 | 37.8° | 83.5° |
| H232 | C23 | C24 | H24 | 79.0° | 156.0° |
| C45 | C24 | C25 | H24 | 119.3° | 119.7° |
| C24 | C45 | H451 | H452 | 125.3° | 120.0° |
| C24 | C45 | H451 | H453 | 125.3° | 120.0° |
| C24 | C45 | H452 | H453 | 119.0° | 119.9° |
| C45 | C24 | C25 | O8 | 15.6° | 117.2° |
| C45 | C24 | C25 | C26 | 151.0° | 63.1° |
| C25 | C24 | C45 | H451 | 57.3° | 60.0° |
| C25 | C24 | C45 | H452 | 177.3° | 180.0° |
| C25 | C24 | C45 | H453 | 67.9° | 60.1° |
| C24 | C25 | O8 | C26 | 166.4° | 179.7° |
| C24 | C25 | C26 | O9 | 169.6° | 56.4° |
| C24 | C25 | C26 | C27 | 80.1° | 176.9° |
| C24 | C25 | C26 | H26 | 43.5° | 63.2° |
| H24 | C24 | C45 | H451 | 59.5° | 59.8° |
| H24 | C24 | C45 | H452 | 65.8° | 60.2° |
| H24 | C24 | C45 | H453 | 175.3° | 179.9° |
| H24 | C24 | C25 | O8 | 134.9° | 123.1° |
| H24 | C24 | C25 | C26 | 31.6° | 56.6° |
| H451 | C45 | H452 | H453 | 118.9° | 120.0° |
| O8 | C25 | C26 | O9 | 23.1° | 123.3° |
| O8 | C25 | C26 | C27 | 87.2° | 2.8° |
| O8 | C25 | C26 | H26 | 149.3° | 117.1° |
| C25 | C26 | O9 | C27 | 118.2° | 120.9° |
| C25 | C26 | O9 | H26 | 119.4° | 119.6° |
| C25 | C26 | C27 | H26 | 120.0° | 120.0° |
| C25 | C26 | O9 | C50 | 73.0° | 89.1° |
| C25 | C26 | C27 | O10 | 51.4° | 79.7° |
| C25 | C26 | C27 | C28 | 73.9° | 160.6° |
| C25 | C26 | C27 | H27 | 169.7° | 41.2° |
| O9 | C26 | C27 | H26 | 125.6° | 119.7° |
| C26 | O9 | C50 | H501 | 179.9° | 180.0° |
| C26 | O9 | C50 | H502 | 54.8° | 60.0° |
| C26 | O9 | C50 | H503 | 54.7° | 60.0° |
| O9 | C26 | C27 | O10 | 63.0° | 160.0° |
| O9 | C26 | C27 | C28 | 171.7° | 40.3° |
| O9 | C26 | C27 | H27 | 55.3° | 79.2° |
| C27 | C26 | O9 | C50 | 168.8° | 150.0° |
| C26 | C27 | O10 | C28 | 124.6° | 119.7° |
| C26 | C27 | O10 | H27 | 119.1° | 120.7° |
| C26 | C27 | C28 | H27 | 118.9° | 119.9° |
| C26 | C27 | O10 | HO1 | 180.0° | 179.8° |
| C26 | C27 | C28 | C46 | 62.9° | 70.4° |
| C26 | C27 | C28 | C29 | 116.0° | 109.2° |
| H26 | C26 | O9 | C50 | 46.4° | 30.5° |
| H26 | C26 | C27 | O10 | 171.4° | 40.3° |
| H26 | C26 | C27 | C28 | 46.1° | 79.4° |
| H26 | C26 | C27 | H27 | 70.3° | 161.2° |
| O9 | C50 | H501 | H502 | 125.2° | 120.1° |
| O9 | C50 | H501 | H503 | 125.3° | 120.0° |
| O9 | C50 | H502 | H503 | 114.6° | 120.0° |
| H501 | C50 | H502 | H503 | 114.6° | 120.0° |
| O10 | C27 | C28 | H27 | 118.0° | 120.2° |
| O10 | C27 | C28 | C46 | 174.0° | 49.6° |
| O10 | C27 | C28 | C29 | 7.2° | 130.8° |
| C28 | C27 | O10 | HO1 | 55.4° | 60.1° |
| C27 | C28 | C46 | C29 | 178.7° | 179.6° |
| C27 | C28 | C46 | H461 | 180.0° | 179.6° |
| C27 | C28 | C46 | H462 | 54.7° | 59.6° |
| C27 | C28 | C46 | H463 | 54.7° | 60.4° |
| C27 | C28 | C29 | C30 | 178.0° | 179.1° |
| C27 | C28 | C29 | H29 | 1.9° | 0.7° |
| H27 | C27 | O10 | HO1 | 60.9° | 59.5° |
| H27 | C27 | C28 | C46 | 56.0° | 169.8° |
| H27 | C27 | C28 | C29 | 125.1° | 10.6° |
| C28 | C46 | H461 | H462 | 125.3° | 119.9° |
| C28 | C46 | H461 | H463 | 125.2° | 120.0° |
| C28 | C46 | H462 | H463 | 117.1° | 120.0° |
| C46 | C28 | C29 | C30 | 0.6° | 0.5° |
| C46 | C28 | C29 | H29 | 179.4° | 179.7° |
| C29 | C28 | C46 | H461 | 1.3° | 0.0° |
| C29 | C28 | C46 | H462 | 126.6° | 120.0° |
| C29 | C28 | C46 | H463 | 124.0° | 120.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.8° |
| C28 | C29 | C30 | C47 | 140.0° | 145.8° |
| C28 | C29 | C30 | C31 | 105.1° | 95.4° |
| C28 | C29 | C30 | H30 | 18.4° | 25.4° |
| H461 | C46 | H462 | H463 | 117.2° | 120.0° |
| C29 | C30 | C47 | C31 | 110.4° | 117.4° |
| C29 | C30 | C47 | H30 | 125.3° | 122.2° |
| C29 | C30 | C31 | H30 | 124.9° | 121.9° |
| C29 | C30 | C47 | H471 | 180.0° | 62.6° |
| C29 | C30 | C47 | H472 | 54.7° | 57.5° |
| C29 | C30 | C47 | H473 | 54.7° | 177.5° |
| C29 | C30 | C31 | O11 | 90.5° | 38.0° |
| C29 | C30 | C31 | C32 | 81.2° | 141.9° |
| H29 | C29 | C30 | C47 | 40.0° | 34.5° |
| H29 | C29 | C30 | C31 | 75.0° | 84.4° |
| H29 | C29 | C30 | H30 | 161.6° | 154.8° |
| C47 | C30 | C31 | H30 | 122.0° | 119.7° |
| C30 | C47 | H471 | H472 | 125.3° | 120.1° |
| C30 | C47 | H471 | H473 | 125.3° | 120.0° |
| C30 | C47 | H472 | H473 | 119.1° | 120.0° |
| C47 | C30 | C31 | O11 | 22.7° | 156.4° |
| C47 | C30 | C31 | C32 | 165.7° | 23.5° |
| C31 | C30 | C47 | H471 | 69.6° | 180.0° |
| C31 | C30 | C47 | H472 | 165.1° | 60.0° |
| C31 | C30 | C47 | H473 | 55.7° | 60.0° |
| C30 | C31 | O11 | C32 | 170.9° | 179.9° |
| C30 | C31 | C32 | C33 | 147.2° | 169.0° |
| C30 | C31 | C32 | H321 | 21.9° | 71.0° |
| C30 | C31 | C32 | H322 | 87.5° | 49.3° |
| H30 | C30 | C47 | H471 | 54.6° | 59.6° |
| H30 | C30 | C47 | H472 | 70.6° | 179.6° |
| H30 | C30 | C47 | H473 | 180.0° | 60.4° |
| H30 | C30 | C31 | O11 | 144.7° | 83.9° |
| H30 | C30 | C31 | C32 | 43.7° | 96.2° |
| H471 | C47 | H472 | H473 | 119.1° | 119.9° |
| O11 | C31 | C32 | C33 | 24.7° | 11.1° |
| O11 | C31 | C32 | H321 | 150.0° | 108.9° |
| O11 | C31 | C32 | H322 | 100.5° | 130.8° |
| C31 | C32 | C33 | H321 | 125.2° | 120.5° |
| C31 | C32 | C33 | H322 | 125.2° | 120.4° |
| C31 | C32 | H321 | H322 | 119.7° | 120.5° |
| C31 | C32 | C33 | C34 | 169.5° | 79.2° |
| C31 | C32 | C33 | H33 | 40.7° | 41.5° |
| C33 | C32 | H321 | H322 | 119.8° | 118.7° |
| C32 | C33 | C34 | H33 | 122.6° | 120.2° |
| C32 | C33 | C34 | C48 | 51.9° | 60.2° |
| C32 | C33 | C34 | C35 | 63.5° | 179.8° |
| C32 | C33 | C34 | H34 | 175.6° | 59.8° |
| H321 | C32 | C33 | C34 | 44.3° | 160.3° |
| H321 | C32 | C33 | H33 | 84.6° | 79.0° |
| H322 | C32 | C33 | C34 | 65.3° | 41.1° |
| H322 | C32 | C33 | H33 | 165.9° | 161.9° |
| C33 | C34 | C48 | C35 | 121.8° | 120.0° |
| C33 | C34 | C48 | H34 | 117.5° | 120.0° |
| C33 | C34 | C35 | H34 | 117.6° | 120.1° |
| C33 | C34 | C48 | H481 | 180.0° | 54.7° |
| C33 | C34 | C48 | H482 | 54.7° | 65.4° |
| C33 | C34 | C48 | H483 | 54.7° | 174.6° |
| C33 | C34 | C35 | C36 | 50.6° | 174.3° |
| C33 | C34 | C35 | H351 | 74.6° | 65.6° |
| C33 | C34 | C35 | H352 | 175.9° | 54.4° |
| H33 | C33 | C34 | C48 | 174.5° | 60.1° |
| H33 | C33 | C34 | C35 | 59.1° | 60.0° |
| H33 | C33 | C34 | H34 | 61.8° | 180.0° |
| C48 | C34 | C35 | H34 | 123.5° | 120.0° |
| C34 | C48 | H481 | H482 | 125.2° | 120.1° |
| C34 | C48 | H481 | H483 | 125.2° | 119.9° |
| C34 | C48 | H482 | H483 | 118.0° | 120.0° |
| C48 | C34 | C35 | C36 | 169.5° | 65.7° |
| C48 | C34 | C35 | H351 | 44.3° | 54.3° |
| C48 | C34 | C35 | H352 | 65.3° | 174.3° |
| C35 | C34 | C48 | H481 | 58.2° | 65.3° |
| C35 | C34 | C48 | H482 | 67.1° | 174.6° |
| C35 | C34 | C48 | H483 | 176.5° | 54.6° |
| C34 | C35 | C36 | H351 | 125.2° | 120.0° |
| C34 | C35 | C36 | H352 | 125.3° | 120.0° |
| C34 | C35 | H351 | H352 | 117.0° | 120.0° |
| C34 | C35 | C36 | C37 | 169.9° | 65.7° |
| C34 | C35 | C36 | C41 | 58.1° | 174.2° |
| C34 | C35 | C36 | H36 | 64.7° | 54.3° |
| H34 | C34 | C48 | H481 | 62.5° | 174.7° |
| H34 | C34 | C48 | H482 | 172.2° | 54.6° |
| H34 | C34 | C48 | H483 | 62.8° | 65.4° |
| H34 | C34 | C35 | C36 | 67.0° | 54.3° |
| H34 | C34 | C35 | H351 | 167.8° | 174.3° |
| H34 | C34 | C35 | H352 | 58.3° | 65.7° |
| H481 | C48 | H482 | H483 | 118.2° | 120.0° |
| C36 | C35 | H351 | H352 | 117.0° | 120.0° |
| C35 | C36 | C37 | C41 | 118.3° | 120.0° |
| C35 | C36 | C37 | H36 | 119.8° | 120.0° |
| C35 | C36 | C41 | H36 | 120.3° | 120.0° |
| C35 | C36 | C37 | C38 | 174.3° | 180.0° |
| C35 | C36 | C37 | H371 | 60.4° | 60.0° |
| C35 | C36 | C37 | H372 | 49.1° | 60.0° |
| C35 | C36 | C41 | C40 | 168.5° | 180.0° |
| C35 | C36 | C41 | H411 | 43.3° | 60.0° |
| C35 | C36 | C41 | H412 | 66.3° | 60.0° |
| H351 | C35 | C36 | C37 | 64.9° | 174.2° |
| H351 | C35 | C36 | C41 | 176.7° | 54.2° |
| H351 | C35 | C36 | H36 | 60.5° | 65.8° |
| H352 | C35 | C36 | C37 | 44.6° | 54.3° |
| H352 | C35 | C36 | C41 | 67.2° | 65.8° |
| H352 | C35 | C36 | H36 | 170.1° | 174.3° |
| C37 | C36 | C41 | H36 | 125.0° | 120.0° |
| C36 | C37 | C38 | H371 | 125.3° | 120.0° |
| C36 | C37 | C38 | H372 | 125.3° | 120.0° |
| C36 | C37 | H371 | H372 | 117.1° | 120.0° |
| C36 | C37 | C38 | O12 | 174.7° | 180.0° |
| C36 | C37 | C38 | C39 | 64.7° | 60.0° |
| C36 | C37 | C38 | H38 | 59.9° | 60.0° |
| C37 | C36 | C41 | C40 | 53.9° | 60.0° |
| C37 | C36 | C41 | H411 | 71.4° | 60.0° |
| C37 | C36 | C41 | H412 | 179.1° | 180.0° |
| C41 | C36 | C37 | C38 | 56.0° | 60.0° |
| C41 | C36 | C37 | H371 | 178.8° | 60.0° |
| C41 | C36 | C37 | H372 | 69.3° | 180.0° |
| C36 | C41 | C40 | C39 | 59.9° | 60.0° |
| C36 | C41 | C40 | H411 | 125.3° | 120.0° |
| C36 | C41 | C40 | H412 | 125.2° | 120.0° |
| C36 | C41 | C40 | H401 | 65.3° | 180.0° |
| C36 | C41 | C40 | H402 | 174.8° | 60.0° |
| C36 | C41 | H411 | H412 | 114.7° | 120.0° |
| H36 | C36 | C37 | C38 | 65.8° | 60.0° |
| H36 | C36 | C37 | H371 | 59.4° | 180.0° |
| H36 | C36 | C37 | H372 | 168.9° | 60.0° |
| H36 | C36 | C41 | C40 | 71.2° | 60.0° |
| H36 | C36 | C41 | H411 | 163.6° | 180.0° |
| H36 | C36 | C41 | H412 | 54.0° | 60.0° |
| C38 | C37 | H371 | H372 | 117.1° | 120.0° |
| C37 | C38 | O12 | C39 | 113.6° | 120.0° |
| C37 | C38 | O12 | H38 | 122.5° | 120.0° |
| C37 | C38 | C39 | H38 | 122.8° | 119.9° |
| C37 | C38 | O12 | C51 | 70.3° | 150.0° |
| C37 | C38 | C39 | O13 | 179.6° | 180.0° |
| C37 | C38 | C39 | C40 | 63.7° | 60.0° |
| C37 | C38 | C39 | H39 | 57.4° | 60.1° |
| H371 | C37 | C38 | O12 | 60.1° | 60.0° |
| H371 | C37 | C38 | C39 | 170.0° | 60.0° |
| H371 | C37 | C38 | H38 | 65.3° | 179.9° |
| H372 | C37 | C38 | O12 | 49.4° | 60.0° |
| H372 | C37 | C38 | C39 | 60.6° | 180.0° |
| H372 | C37 | C38 | H38 | 174.8° | 60.0° |
| O12 | C38 | C39 | H38 | 125.0° | 120.1° |
| C38 | O12 | C51 | H511 | 179.9° | 180.0° |
| C38 | O12 | C51 | H512 | 54.7° | 60.0° |
| C38 | O12 | C51 | H513 | 54.7° | 60.0° |
| O12 | C38 | C39 | O13 | 67.4° | 60.0° |
| O12 | C38 | C39 | C40 | 175.9° | 180.0° |
| O12 | C38 | C39 | H39 | 54.8° | 59.9° |
| C39 | C38 | O12 | C51 | 176.0° | 90.0° |
| C38 | C39 | O13 | C40 | 113.9° | 120.0° |
| C38 | C39 | O13 | H39 | 124.6° | 120.0° |
| C38 | C39 | C40 | H39 | 124.8° | 120.1° |
| C38 | C39 | O13 | HO' | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 58.6° | 60.0° |
| C38 | C39 | C40 | H401 | 66.6° | 180.0° |
| C38 | C39 | C40 | H402 | 176.1° | 59.9° |
| H38 | C38 | O12 | C51 | 52.2° | 30.0° |
| H38 | C38 | C39 | O13 | 57.6° | 60.1° |
| H38 | C38 | C39 | C40 | 59.1° | 59.9° |
| H38 | C38 | C39 | H39 | 179.8° | 180.0° |
| O12 | C51 | H511 | H512 | 125.2° | 120.0° |
| O12 | C51 | H511 | H513 | 125.3° | 120.0° |
| O12 | C51 | H512 | H513 | 116.3° | 120.1° |
| H511 | C51 | H512 | H513 | 116.4° | 119.9° |
| O13 | C39 | C40 | H39 | 122.9° | 120.0° |
| O13 | C39 | C40 | C41 | 170.9° | 180.0° |
| O13 | C39 | C40 | H401 | 45.7° | 60.0° |
| O13 | C39 | C40 | H402 | 63.8° | 60.0° |
| C40 | C39 | O13 | HO' | 66.0° | 60.0° |
| C39 | C40 | C41 | H401 | 125.2° | 120.0° |
| C39 | C40 | C41 | H402 | 125.3° | 120.0° |
| C39 | C40 | H401 | H402 | 117.9° | 120.0° |
| C39 | C40 | C41 | H411 | 65.3° | 60.0° |
| C39 | C40 | C41 | H412 | 174.9° | 180.0° |
| H39 | C39 | O13 | HO' | 55.5° | 60.0° |
| H39 | C39 | C40 | C41 | 66.2° | 60.0° |
| H39 | C39 | C40 | H401 | 168.5° | 60.0° |
| H39 | C39 | C40 | H402 | 59.1° | 180.0° |
| C41 | C40 | H401 | H402 | 118.0° | 120.0° |
| C40 | C41 | H411 | H412 | 114.6° | 120.0° |
| H401 | C40 | C41 | H411 | 169.4° | 60.0° |
| H401 | C40 | C41 | H412 | 59.9° | 60.0° |
| H402 | C40 | C41 | H411 | 59.9° | NaN° |
| H402 | C40 | C41 | H412 | 49.6° | 60.0° |
| C53 | C52 | C55 | S1 | 174.9° | 180.0° |
| C52 | C53 | C54 | H53 | 180.0° | 179.8° |
| C52 | C53 | C54 | H54 | 176.8° | 180.0° |
| C53 | C52 | C55 | H551 | 180.0° | 180.0° |
| C53 | C52 | C55 | H552 | 54.8° | 60.1° |
| C53 | C52 | C55 | H553 | 54.7° | 59.9° |
| C55 | C52 | C53 | C54 | 178.7° | 179.8° |
| C55 | C52 | C53 | H53 | 1.2° | 0.0° |
| C52 | C55 | H551 | H552 | 125.2° | 119.9° |
| C52 | C55 | H551 | H553 | 125.3° | 120.0° |
| C52 | C55 | H552 | H553 | 113.4° | 120.0° |
| S1 | C52 | C53 | C54 | 3.2° | 0.3° |
| S1 | C52 | C53 | H53 | 176.7° | 179.9° |
| S1 | C52 | C55 | H551 | 5.1° | 0.0° |
| S1 | C52 | C55 | H552 | 120.1° | 120.0° |
| S1 | C52 | C55 | H553 | 130.4° | 120.0° |
| H53 | C53 | C54 | H54 | 3.2° | 0.2° |
| H551 | C55 | H552 | H553 | 113.5° | 120.1° |
