JQV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| O8 | C15 | sing | 1.37Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | O9 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| O9 | C18 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.48Å | |
| C15 | N2 | doub | 1.34Å | 1.34Å | Aromatic |
| C16 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| C13 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.48Å | |
| O7 | C12 | sing | 1.35Å | 1.35Å | Aromatic |
| O7 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C12 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | C19 | sing | 1.50Å | 1.50Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C44 | O6 | sing | 1.44Å | 1.44Å | |
| N1 | C10 | sing | 1.34Å | 1.34Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.36Å | |
| C10 | C9 | sing | 1.48Å | 1.48Å | |
| O6 | C9 | sing | 1.41Å | 1.41Å | |
| C9 | C8 | sing | 1.54Å | 1.54Å | |
| C20 | C21 | sing | 1.52Å | 1.52Å | |
| C21 | C22 | sing | 1.54Å | 1.54Å | |
| O5 | C7 | doub | 1.21Å | 1.21Å | |
| C8 | C36 | sing | 1.52Å | 1.52Å | |
| C8 | C7 | sing | 1.49Å | 1.49Å | |
| C7 | C6 | sing | 1.52Å | 1.52Å | |
| C22 | C23 | sing | 1.56Å | 1.56Å | |
| C22 | O10 | sing | 1.44Å | 1.44Å | |
| C23 | C37 | sing | 1.52Å | 1.52Å | |
| C23 | C24 | sing | 1.52Å | 1.52Å | |
| O10 | C45 | sing | 1.43Å | 1.43Å | |
| O15 | C47 | doub | 1.24Å | 1.24Å | |
| O2 | C24 | sing | 1.41Å | 1.41Å | |
| O2 | C1 | sing | 1.42Å | 1.42Å | |
| C6 | C5 | sing | 1.52Å | 1.52Å | |
| C24 | C25 | sing | 1.52Å | 1.52Å | |
| O3 | C3 | sing | 1.42Å | 1.42Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.52Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.49Å | 1.49Å | |
| C5 | S1 | sing | 1.79Å | 1.79Å | |
| C38 | C27 | sing | 1.55Å | 1.55Å | |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C47 | O13 | sing | 1.44Å | 1.44Å | |
| C47 | C48 | sing | 1.47Å | 1.47Å | |
| O16 | C49 | doub | 1.23Å | 1.23Å | |
| O13 | C32 | sing | 1.42Å | 1.42Å | |
| C26 | C27 | sing | 1.52Å | 1.52Å | |
| C26 | O11 | sing | 1.41Å | 1.41Å | |
| C27 | C28 | sing | 1.52Å | 1.52Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C53 | O18 | sing | 1.42Å | 1.42Å | |
| O18 | C51 | sing | 1.42Å | 1.42Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C49 | C50 | sing | 1.51Å | 1.51Å | |
| C49 | O12 | sing | 1.45Å | 1.45Å | |
| C30 | O12 | sing | 1.43Å | 1.43Å | |
| C30 | C31 | sing | 1.52Å | 1.52Å | |
| C42 | N4 | sing | 1.46Å | 1.46Å | |
| O11 | C46 | sing | 1.42Å | 1.42Å | |
| C32 | C31 | sing | 1.53Å | 1.53Å | |
| C32 | C33 | sing | 1.50Å | 1.50Å | |
| C40 | C33 | sing | 1.52Å | 1.52Å | |
| C50 | C51 | sing | 1.51Å | 1.51Å | |
| C50 | O17 | sing | 1.42Å | 1.42Å | |
| C34 | C33 | sing | 1.52Å | 1.52Å | |
| C34 | C35 | doub | 1.33Å | 1.33Å | |
| C31 | C39 | sing | 1.54Å | 1.54Å | |
| N4 | C35 | sing | 1.28Å | 1.28Å | |
| N4 | C41 | sing | 1.29Å | 1.29Å | |
| O17 | C52 | sing | 1.44Å | 1.44Å | |
| O14 | C41 | doub | 1.23Å | 1.23Å | |
| C6 | H62 | sing | 1.10Å | 1.10Å | |
| C6 | H61 | sing | 1.10Å | 1.10Å | |
| C8 | H8 | sing | 1.10Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C22 | H220 | sing | 1.10Å | 1.10Å | |
| C23 | H23 | sing | 1.10Å | 1.10Å | |
| C24 | H24 | sing | 1.10Å | 1.10Å | |
| C25 | H252 | sing | 1.10Å | 1.10Å | |
| C25 | H251 | sing | 1.10Å | 1.10Å | |
| C2 | H22 | sing | 1.10Å | 1.10Å | |
| C2 | H21 | sing | 1.10Å | 1.10Å | |
| C26 | H26 | sing | 1.10Å | 1.10Å | |
| C27 | H27 | sing | 1.10Å | 1.10Å | |
| C28 | H282 | sing | 1.10Å | 1.10Å | |
| C28 | H281 | sing | 1.10Å | 1.10Å | |
| C29 | H292 | sing | 1.10Å | 1.10Å | |
| C29 | H291 | sing | 1.10Å | 1.10Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| C30 | H30 | sing | 1.10Å | 1.10Å | |
| C31 | H31 | sing | 1.10Å | 1.10Å | |
| C32 | H32 | sing | 1.10Å | 1.10Å | |
| C33 | H33 | sing | 1.10Å | 1.10Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H362 | sing | 1.10Å | 1.10Å | |
| C36 | H363 | sing | 1.10Å | 1.10Å | |
| C36 | H361 | sing | 1.10Å | 1.10Å | |
| C37 | H373 | sing | 1.10Å | 1.10Å | |
| C37 | H371 | sing | 1.10Å | 1.10Å | |
| C37 | H372 | sing | 1.10Å | 1.10Å | |
| C38 | H383 | sing | 1.10Å | 1.10Å | |
| C38 | H381 | sing | 1.10Å | 1.10Å | |
| C38 | H382 | sing | 1.10Å | 1.10Å | |
| C39 | H393 | sing | 1.10Å | 1.10Å | |
| C39 | H391 | sing | 1.10Å | 1.10Å | |
| C39 | H392 | sing | 1.10Å | 1.10Å | |
| C4 | H42 | sing | 1.10Å | 1.10Å | |
| C4 | H41 | sing | 1.10Å | 1.10Å | |
| C40 | H403 | sing | 1.10Å | 1.10Å | |
| C40 | H401 | sing | 1.10Å | 1.10Å | |
| C40 | H402 | sing | 1.10Å | 1.10Å | |
| C41 | H1 | sing | 1.08Å | 1.08Å | |
| C42 | H423 | sing | 1.10Å | 1.10Å | |
| C42 | H421 | sing | 1.10Å | 1.10Å | |
| C42 | H422 | sing | 1.10Å | 1.10Å | |
| C44 | H441 | sing | 1.10Å | 1.10Å | |
| C44 | H442 | sing | 1.10Å | 1.10Å | |
| C44 | H443 | sing | 1.10Å | 1.10Å | |
| C45 | H451 | sing | 1.10Å | 1.10Å | |
| C45 | H452 | sing | 1.10Å | 1.10Å | |
| C45 | H453 | sing | 1.10Å | 1.10Å | |
| C46 | H461 | sing | 1.10Å | 1.10Å | |
| C46 | H462 | sing | 1.10Å | 1.10Å | |
| C46 | H463 | sing | 1.10Å | 1.10Å | |
| C48 | H481 | sing | 1.10Å | 1.10Å | |
| C48 | H482 | sing | 1.10Å | 1.10Å | |
| C48 | H483 | sing | 1.10Å | 1.10Å | |
| C5 | H5 | sing | 1.10Å | 1.10Å | |
| C50 | H50 | sing | 1.10Å | 1.10Å | |
| C51 | H512 | sing | 1.10Å | 1.10Å | |
| C51 | H511 | sing | 1.10Å | 1.10Å | |
| C52 | H521 | sing | 1.10Å | 1.10Å | |
| C52 | H522 | sing | 1.10Å | 1.10Å | |
| C52 | H523 | sing | 1.10Å | 1.10Å | |
| C53 | H531 | sing | 1.10Å | 1.10Å | |
| C53 | H532 | sing | 1.10Å | 1.10Å | |
| C53 | H533 | sing | 1.10Å | 1.10Å | |
| C9 | H9 | sing | 1.10Å | 1.10Å | |
| O3 | HO3 | sing | 0.95Å | 0.95Å | |
| S1 | HS1 | sing | 1.30Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | O8 | C15 | 103.7° | 103.7° |
| O8 | C14 | C13 | 105.1° | 105.1° |
| O8 | C14 | H14 | 127.5° | 127.5° |
| O8 | C15 | C16 | 122.5° | 122.5° |
| O8 | C15 | N2 | 115.7° | 115.7° |
| C14 | C13 | N2 | 114.3° | 114.3° |
| C14 | C13 | C12 | 122.5° | 122.5° |
| C13 | C14 | H14 | 127.4° | 127.4° |
| O9 | C17 | C16 | 103.5° | 103.5° |
| C17 | O9 | C18 | 105.4° | 105.4° |
| O9 | C17 | H17 | 128.3° | 128.3° |
| C17 | C16 | C15 | 124.1° | 124.1° |
| C17 | C16 | N3 | 115.2° | 115.2° |
| C16 | C17 | H17 | 128.3° | 128.3° |
| O9 | C18 | N3 | 114.6° | 114.6° |
| O9 | C18 | C19 | 123.0° | 123.0° |
| C16 | C15 | N2 | 121.4° | 121.4° |
| C15 | C16 | N3 | 120.3° | 120.3° |
| C15 | N2 | C13 | 101.1° | 101.1° |
| C16 | N3 | C18 | 101.3° | 101.3° |
| N2 | C13 | C12 | 123.1° | 123.1° |
| C13 | C12 | O7 | 122.1° | 122.1° |
| C13 | C12 | N1 | 123.5° | 123.5° |
| C12 | O7 | C11 | 105.3° | 105.3° |
| O7 | C12 | N1 | 114.3° | 114.3° |
| O7 | C11 | C10 | 105.7° | 105.7° |
| O7 | C11 | H11 | 127.1° | 127.1° |
| C12 | N1 | C10 | 103.1° | 103.1° |
| N3 | C18 | C19 | 122.4° | 122.4° |
| C18 | C19 | C20 | 122.7° | 122.7° |
| C18 | C19 | H19 | 118.7° | 118.7° |
| C11 | C10 | N1 | 111.6° | 111.6° |
| C11 | C10 | C9 | 118.1° | 118.1° |
| C10 | C11 | H11 | 127.2° | 127.2° |
| C44 | O6 | C9 | 111.8° | 111.8° |
| O6 | C44 | H441 | 109.5° | 109.5° |
| O6 | C44 | H442 | 109.5° | 109.5° |
| O6 | C44 | H443 | 109.5° | 109.5° |
| N1 | C10 | C9 | 130.3° | 130.3° |
| C19 | C20 | C21 | 122.3° | 122.3° |
| C20 | C19 | H19 | 118.6° | 118.6° |
| C19 | C20 | H20 | 118.8° | 118.8° |
| C10 | C9 | O6 | 108.6° | 108.6° |
| C10 | C9 | C8 | 112.7° | 112.7° |
| C10 | C9 | H9 | 108.4° | 108.4° |
| O6 | C9 | C8 | 110.3° | 110.3° |
| O6 | C9 | H9 | 109.2° | 109.2° |
| C9 | C8 | C36 | 113.5° | 113.5° |
| C9 | C8 | C7 | 111.0° | 111.0° |
| C9 | C8 | H8 | 107.9° | 107.9° |
| C8 | C9 | H9 | 107.6° | 107.6° |
| C20 | C21 | C22 | 109.4° | 109.4° |
| C21 | C20 | H20 | 118.9° | 118.9° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C21 | C22 | C23 | 109.0° | 109.0° |
| C21 | C22 | O10 | 113.2° | 113.2° |
| C22 | C21 | H212 | 109.5° | 109.5° |
| C22 | C21 | H211 | 109.5° | 109.5° |
| C21 | C22 | H220 | 107.6° | 107.6° |
| O5 | C7 | C8 | 120.2° | 120.2° |
| O5 | C7 | C6 | 121.9° | 121.9° |
| C36 | C8 | C7 | 107.5° | 107.5° |
| C36 | C8 | H8 | 108.1° | 108.1° |
| C8 | C36 | H362 | 109.5° | 109.5° |
| C8 | C36 | H363 | 109.4° | 109.4° |
| C8 | C36 | H361 | 109.5° | 109.5° |
| C8 | C7 | C6 | 117.9° | 117.9° |
| C7 | C8 | H8 | 108.6° | 108.6° |
| C7 | C6 | C5 | 115.2° | 115.2° |
| C7 | C6 | H62 | 108.0° | 108.0° |
| C7 | C6 | H61 | 108.0° | 108.0° |
| C23 | C22 | O10 | 110.8° | 110.8° |
| C22 | C23 | C37 | 114.6° | 114.6° |
| C22 | C23 | C24 | 114.5° | 114.5° |
| C23 | C22 | H220 | 107.4° | 107.4° |
| C22 | C23 | H23 | 104.1° | 104.1° |
| C22 | O10 | C45 | 114.0° | 114.0° |
| O10 | C22 | H220 | 108.8° | 108.8° |
| C37 | C23 | C24 | 113.2° | 113.2° |
| C37 | C23 | H23 | 104.4° | 104.4° |
| C23 | C37 | H373 | 109.5° | 109.5° |
| C23 | C37 | H371 | 109.5° | 109.5° |
| C23 | C37 | H372 | 109.5° | 109.5° |
| C23 | C24 | O2 | 113.8° | 113.8° |
| C23 | C24 | C25 | 118.8° | 118.8° |
| C24 | C23 | H23 | 104.4° | 104.4° |
| C23 | C24 | H24 | 95.4° | 95.4° |
| O10 | C45 | H451 | 109.5° | 109.5° |
| O10 | C45 | H452 | 109.5° | 109.5° |
| O10 | C45 | H453 | 109.5° | 109.5° |
| O15 | C47 | O13 | 115.8° | 115.8° |
| O15 | C47 | C48 | 122.8° | 122.8° |
| C24 | O2 | C1 | 130.9° | 130.9° |
| O2 | C24 | C25 | 124.5° | 124.5° |
| O2 | C24 | H24 | 95.9° | 95.9° |
| O2 | C1 | C2 | 111.4° | 111.4° |
| O2 | C1 | O1 | 124.0° | 124.0° |
| C6 | C5 | C4 | 113.5° | 113.5° |
| C6 | C5 | S1 | 106.2° | 106.2° |
| C5 | C6 | H62 | 108.0° | 108.0° |
| C5 | C6 | H61 | 108.0° | 108.0° |
| C6 | C5 | H5 | 111.2° | 111.2° |
| C24 | C25 | C26 | 122.0° | 122.0° |
| C25 | C24 | H24 | 95.5° | 95.5° |
| C24 | C25 | H252 | 106.3° | 106.3° |
| C24 | C25 | H251 | 106.3° | 106.3° |
| O3 | C3 | C4 | 113.7° | 113.7° |
| O3 | C3 | C2 | 106.6° | 106.6° |
| O3 | C3 | H3 | 110.6° | 110.6° |
| C3 | O3 | HO3 | 109.5° | 109.5° |
| C5 | C4 | C3 | 112.9° | 112.9° |
| C4 | C5 | S1 | 106.4° | 106.4° |
| C5 | C4 | H42 | 108.6° | 108.6° |
| C5 | C4 | H41 | 108.6° | 108.6° |
| C4 | C5 | H5 | 111.3° | 111.3° |
| C4 | C3 | C2 | 107.4° | 107.4° |
| C4 | C3 | H3 | 109.1° | 109.1° |
| C3 | C4 | H42 | 108.6° | 108.6° |
| C3 | C4 | H41 | 108.6° | 108.6° |
| C3 | C2 | C1 | 109.4° | 109.4° |
| C3 | C2 | H22 | 109.5° | 109.5° |
| C3 | C2 | H21 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.3° | 109.3° |
| C2 | C1 | O1 | 124.5° | 124.5° |
| C1 | C2 | H22 | 109.5° | 109.5° |
| C1 | C2 | H21 | 109.5° | 109.5° |
| S1 | C5 | H5 | 107.9° | 107.9° |
| C5 | S1 | HS1 | 102.0° | 102.0° |
| C38 | C27 | C26 | 119.0° | 119.0° |
| C38 | C27 | C28 | 110.9° | 110.9° |
| C38 | C27 | H27 | 108.2° | 108.3° |
| C27 | C38 | H383 | 109.5° | 109.5° |
| C27 | C38 | H381 | 109.5° | 109.5° |
| C27 | C38 | H382 | 109.5° | 109.5° |
| C25 | C26 | C27 | 117.9° | 117.9° |
| C25 | C26 | O11 | 116.6° | 116.6° |
| C26 | C25 | H252 | 106.3° | 106.3° |
| C26 | C25 | H251 | 106.3° | 106.3° |
| C25 | C26 | H26 | 92.4° | 92.4° |
| O13 | C47 | C48 | 121.4° | 121.4° |
| C47 | O13 | C32 | 129.6° | 129.6° |
| C47 | C48 | H481 | 109.5° | 109.5° |
| C47 | C48 | H482 | 109.4° | 109.4° |
| C47 | C48 | H483 | 109.5° | 109.5° |
| O16 | C49 | C50 | 121.3° | 121.3° |
| O16 | C49 | O12 | 119.1° | 119.1° |
| O13 | C32 | C31 | 119.1° | 119.1° |
| O13 | C32 | C33 | 117.6° | 117.6° |
| O13 | C32 | H32 | 95.0° | 95.0° |
| C27 | C26 | O11 | 125.0° | 125.0° |
| C26 | C27 | C28 | 101.2° | 101.2° |
| C27 | C26 | H26 | 92.4° | 92.4° |
| C26 | C27 | H27 | 108.6° | 108.5° |
| C26 | O11 | C46 | 121.4° | 121.4° |
| O11 | C26 | H26 | 92.6° | 92.5° |
| C27 | C28 | C29 | 114.1° | 114.1° |
| C28 | C27 | H27 | 108.5° | 108.5° |
| C27 | C28 | H282 | 108.3° | 108.3° |
| C27 | C28 | H281 | 108.3° | 108.3° |
| C28 | C29 | C30 | 111.1° | 111.1° |
| C29 | C28 | H282 | 108.3° | 108.3° |
| C29 | C28 | H281 | 108.3° | 108.3° |
| C28 | C29 | H292 | 109.1° | 109.1° |
| C28 | C29 | H291 | 109.1° | 109.1° |
| C53 | O18 | C51 | 112.7° | 112.7° |
| O18 | C53 | H531 | 109.5° | 109.5° |
| O18 | C53 | H532 | 109.5° | 109.4° |
| O18 | C53 | H533 | 109.4° | 109.4° |
| O18 | C51 | C50 | 106.3° | 106.3° |
| O18 | C51 | H512 | 110.3° | 110.3° |
| O18 | C51 | H511 | 110.2° | 110.2° |
| C29 | C30 | O12 | 111.4° | 111.4° |
| C29 | C30 | C31 | 108.4° | 108.4° |
| C30 | C29 | H292 | 109.1° | 109.1° |
| C30 | C29 | H291 | 109.1° | 109.1° |
| C29 | C30 | H30 | 108.3° | 108.3° |
| C50 | C49 | O12 | 119.5° | 119.5° |
| C49 | C50 | C51 | 106.8° | 106.8° |
| C49 | C50 | O17 | 110.5° | 110.5° |
| C49 | C50 | H50 | 108.9° | 108.9° |
| C49 | O12 | C30 | 113.2° | 113.2° |
| O12 | C30 | C31 | 110.7° | 110.7° |
| O12 | C30 | H30 | 109.6° | 109.6° |
| C30 | C31 | C32 | 112.2° | 112.2° |
| C30 | C31 | C39 | 113.2° | 113.2° |
| C31 | C30 | H30 | 108.3° | 108.3° |
| C30 | C31 | H31 | 104.4° | 104.4° |
| C42 | N4 | C35 | 120.8° | 120.8° |
| C42 | N4 | C41 | 121.3° | 121.3° |
| N4 | C42 | H423 | 109.5° | 109.5° |
| N4 | C42 | H421 | 109.4° | 109.5° |
| N4 | C42 | H422 | 109.4° | 109.4° |
| O11 | C46 | H461 | 109.5° | 109.5° |
| O11 | C46 | H462 | 109.5° | 109.5° |
| O11 | C46 | H463 | 109.5° | 109.5° |
| C31 | C32 | C33 | 121.2° | 121.2° |
| C32 | C31 | C39 | 116.8° | 116.8° |
| C32 | C31 | H31 | 104.4° | 104.4° |
| C31 | C32 | H32 | 94.6° | 94.6° |
| C32 | C33 | C40 | 114.3° | 114.3° |
| C32 | C33 | C34 | 97.5° | 97.5° |
| C33 | C32 | H32 | 94.7° | 94.7° |
| C32 | C33 | H33 | 110.9° | 110.9° |
| C40 | C33 | C34 | 112.3° | 112.3° |
| C40 | C33 | H33 | 110.6° | 110.6° |
| C33 | C40 | H403 | 109.5° | 109.5° |
| C33 | C40 | H401 | 109.5° | 109.5° |
| C33 | C40 | H402 | 109.5° | 109.5° |
| C51 | C50 | O17 | 111.4° | 111.4° |
| C51 | C50 | H50 | 109.0° | 109.0° |
| C50 | C51 | H512 | 110.2° | 110.2° |
| C50 | C51 | H511 | 110.3° | 110.3° |
| C50 | O17 | C52 | 116.7° | 116.7° |
| O17 | C50 | H50 | 110.2° | 110.2° |
| C33 | C34 | C35 | 123.2° | 123.2° |
| C34 | C33 | H33 | 110.7° | 110.7° |
| C33 | C34 | H34 | 118.4° | 118.4° |
| C34 | C35 | N4 | 124.4° | 124.4° |
| C35 | C34 | H34 | 118.4° | 118.4° |
| C34 | C35 | H35 | 117.8° | 117.8° |
| C39 | C31 | H31 | 104.2° | 104.3° |
| C31 | C39 | H393 | 109.5° | 109.5° |
| C31 | C39 | H391 | 109.5° | 109.5° |
| C31 | C39 | H392 | 109.4° | 109.4° |
| C35 | N4 | C41 | 117.8° | 117.8° |
| N4 | C35 | H35 | 117.8° | 117.8° |
| N4 | C41 | O14 | 125.1° | 125.1° |
| N4 | C41 | H1 | 117.5° | 117.5° |
| O17 | C52 | H521 | 109.5° | 109.5° |
| O17 | C52 | H522 | 109.5° | 109.5° |
| O17 | C52 | H523 | 109.5° | 109.5° |
| O14 | C41 | H1 | 117.4° | 117.4° |
| H62 | C6 | H61 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H22 | C2 | H21 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H292 | C29 | H291 | 109.5° | 109.5° |
| H362 | C36 | H363 | 109.5° | 109.5° |
| H362 | C36 | H361 | 109.5° | 109.5° |
| H363 | C36 | H361 | 109.5° | 109.5° |
| H373 | C37 | H371 | 109.5° | 109.5° |
| H373 | C37 | H372 | 109.4° | 109.4° |
| H371 | C37 | H372 | 109.5° | 109.5° |
| H383 | C38 | H381 | 109.4° | 109.4° |
| H383 | C38 | H382 | 109.4° | 109.4° |
| H381 | C38 | H382 | 109.5° | 109.5° |
| H393 | C39 | H391 | 109.4° | 109.5° |
| H393 | C39 | H392 | 109.5° | 109.5° |
| H391 | C39 | H392 | 109.5° | 109.5° |
| H42 | C4 | H41 | 109.5° | 109.5° |
| H403 | C40 | H401 | 109.5° | 109.5° |
| H403 | C40 | H402 | 109.5° | 109.5° |
| H401 | C40 | H402 | 109.4° | 109.4° |
| H423 | C42 | H421 | 109.5° | 109.4° |
| H423 | C42 | H422 | 109.4° | 109.4° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H441 | C44 | H442 | 109.5° | 109.5° |
| H441 | C44 | H443 | 109.4° | 109.4° |
| H442 | C44 | H443 | 109.4° | 109.4° |
| H451 | C45 | H452 | 109.4° | 109.4° |
| H451 | C45 | H453 | 109.4° | 109.4° |
| H452 | C45 | H453 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.4° | 109.5° |
| H461 | C46 | H463 | 109.5° | 109.4° |
| H462 | C46 | H463 | 109.5° | 109.5° |
| H481 | C48 | H482 | 109.5° | 109.5° |
| H481 | C48 | H483 | 109.5° | 109.5° |
| H482 | C48 | H483 | 109.5° | 109.5° |
| H512 | C51 | H511 | 109.5° | 109.5° |
| H521 | C52 | H522 | 109.5° | 109.5° |
| H521 | C52 | H523 | 109.5° | 109.5° |
| H522 | C52 | H523 | 109.5° | 109.5° |
| H531 | C53 | H532 | 109.5° | 109.5° |
| H531 | C53 | H533 | 109.5° | 109.5° |
| H532 | C53 | H533 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C14 | C13 | H14 | 180.0° | 180.0° |
| C14 | O8 | C15 | C16 | 175.9° | 175.9° |
| C14 | O8 | C15 | N2 | 3.0° | 3.0° |
| O8 | C14 | C13 | N2 | 1.2° | 1.2° |
| O8 | C14 | C13 | C12 | 179.3° | 179.3° |
| C15 | O8 | C14 | C13 | 1.0° | 1.0° |
| O8 | C15 | C16 | C17 | 5.2° | 5.2° |
| O8 | C15 | C16 | N2 | 172.5° | 172.5° |
| O8 | C15 | C16 | N3 | 167.3° | 167.3° |
| O8 | C15 | N2 | C13 | 3.6° | 3.6° |
| C15 | O8 | C14 | H14 | 179.0° | 179.0° |
| C14 | C13 | N2 | C15 | 2.8° | 2.8° |
| C14 | C13 | N2 | C12 | 178.0° | 178.0° |
| C14 | C13 | C12 | O7 | 1.9° | 1.9° |
| C14 | C13 | C12 | N1 | 179.4° | 179.4° |
| O9 | C17 | C16 | H17 | 180.0° | 180.0° |
| O9 | C17 | C16 | C15 | 175.8° | 175.8° |
| O9 | C17 | C16 | N3 | 2.9° | 2.9° |
| C17 | O9 | C18 | N3 | 0.4° | 0.4° |
| C17 | O9 | C18 | C19 | 178.8° | 178.8° |
| C16 | C17 | O9 | C18 | 1.4° | 1.4° |
| C17 | C16 | C15 | N3 | 172.6° | 172.6° |
| C17 | C16 | C15 | N2 | 177.8° | 177.8° |
| C17 | C16 | N3 | C18 | 3.0° | 3.0° |
| O9 | C18 | N3 | C16 | 2.0° | 2.0° |
| O9 | C18 | N3 | C19 | 178.5° | 178.5° |
| O9 | C18 | C19 | C20 | 179.4° | 179.4° |
| C18 | O9 | C17 | H17 | 178.6° | 178.6° |
| O9 | C18 | C19 | H19 | 0.6° | 0.6° |
| C16 | C15 | N2 | C13 | 176.6° | 176.6° |
| C15 | C16 | N3 | C18 | 176.2° | 176.2° |
| C15 | C16 | C17 | H17 | 4.2° | 4.2° |
| N2 | C15 | C16 | N3 | 5.2° | 5.2° |
| C15 | N2 | C13 | C12 | 179.2° | 179.2° |
| C16 | N3 | C18 | C19 | 179.5° | 179.5° |
| N3 | C16 | C17 | H17 | 177.1° | 177.1° |
| N2 | C13 | C12 | O7 | 176.0° | 176.0° |
| N2 | C13 | C12 | N1 | 1.6° | 1.6° |
| N2 | C13 | C14 | H14 | 178.8° | 178.8° |
| C13 | C12 | O7 | N1 | 177.8° | 177.8° |
| C13 | C12 | O7 | C11 | 179.7° | 179.7° |
| C13 | C12 | N1 | C10 | 179.6° | 179.6° |
| C12 | C13 | C14 | H14 | 0.7° | 0.7° |
| C12 | O7 | C11 | C10 | 1.0° | 1.0° |
| O7 | C12 | N1 | C10 | 1.9° | 1.9° |
| C12 | O7 | C11 | H11 | 179.0° | 179.0° |
| C11 | O7 | C12 | N1 | 1.9° | 1.9° |
| O7 | C11 | C10 | H11 | 180.0° | 180.0° |
| O7 | C11 | C10 | N1 | 0.1° | 0.1° |
| O7 | C11 | C10 | C9 | 179.5° | 179.5° |
| C12 | N1 | C10 | C11 | 1.2° | 1.2° |
| C12 | N1 | C10 | C9 | 178.4° | 178.4° |
| N3 | C18 | C19 | C20 | 2.2° | 2.2° |
| N3 | C18 | C19 | H19 | 177.8° | 177.8° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 178.5° | 178.5° |
| C18 | C19 | C20 | H20 | 1.5° | 1.5° |
| C11 | C10 | N1 | C9 | 179.6° | 179.6° |
| C11 | C10 | C9 | O6 | 9.6° | 9.6° |
| C11 | C10 | C9 | C8 | 113.0° | 113.0° |
| C11 | C10 | C9 | H9 | 128.1° | 128.1° |
| C44 | O6 | C9 | C10 | 83.1° | 83.1° |
| C44 | O6 | C9 | C8 | 152.9° | 152.9° |
| O6 | C44 | H441 | H442 | 120.0° | 120.0° |
| O6 | C44 | H441 | H443 | 120.0° | 120.0° |
| O6 | C44 | H442 | H443 | 120.0° | 120.0° |
| C44 | O6 | C9 | H9 | 34.9° | 34.9° |
| N1 | C10 | C9 | O6 | 170.0° | 170.0° |
| N1 | C10 | C9 | C8 | 67.5° | 67.5° |
| N1 | C10 | C11 | H11 | 179.9° | 179.9° |
| N1 | C10 | C9 | H9 | 51.4° | 51.4° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 118.8° | 118.8° |
| C19 | C20 | C21 | H212 | 1.2° | 1.2° |
| C19 | C20 | C21 | H211 | 121.3° | 121.3° |
| C10 | C9 | O6 | C8 | 123.9° | 123.9° |
| C10 | C9 | O6 | H9 | 118.0° | 118.0° |
| C10 | C9 | C8 | H9 | 119.4° | 119.4° |
| C10 | C9 | C8 | C36 | 42.1° | 42.1° |
| C10 | C9 | C8 | C7 | 79.2° | 79.2° |
| C10 | C9 | C8 | H8 | 162.0° | 162.0° |
| C9 | C10 | C11 | H11 | 0.5° | 0.5° |
| O6 | C9 | C8 | H9 | 119.0° | 119.0° |
| O6 | C9 | C8 | C36 | 79.5° | 79.5° |
| O6 | C9 | C8 | C7 | 159.3° | 159.3° |
| O6 | C9 | C8 | H8 | 40.4° | 40.4° |
| C9 | O6 | C44 | H441 | 180.0° | 180.0° |
| C9 | O6 | C44 | H442 | 60.0° | 60.0° |
| C9 | O6 | C44 | H443 | 60.0° | 60.0° |
| C9 | C8 | C7 | O5 | 16.0° | 16.0° |
| C9 | C8 | C36 | C7 | 123.2° | 123.2° |
| C9 | C8 | C36 | H8 | 119.7° | 119.7° |
| C9 | C8 | C7 | H8 | 118.5° | 118.5° |
| C9 | C8 | C7 | C6 | 163.7° | 163.7° |
| C9 | C8 | C36 | H362 | 180.0° | 180.0° |
| C9 | C8 | C36 | H363 | 60.0° | 60.0° |
| C9 | C8 | C36 | H361 | 60.0° | 60.0° |
| C20 | C21 | C22 | H212 | 120.0° | 120.0° |
| C20 | C21 | C22 | H211 | 120.0° | 120.0° |
| C20 | C21 | C22 | C23 | 73.0° | 73.0° |
| C20 | C21 | C22 | O10 | 163.3° | 163.3° |
| C21 | C20 | C19 | H19 | 1.5° | 1.5° |
| C20 | C21 | H212 | H211 | 120.0° | 120.0° |
| C20 | C21 | C22 | H220 | 43.1° | 43.1° |
| C21 | C22 | C23 | O10 | 125.1° | 125.1° |
| C21 | C22 | C23 | H220 | 116.2° | 116.2° |
| C21 | C22 | O10 | H220 | 119.5° | 119.5° |
| C21 | C22 | C23 | C37 | 80.9° | 80.9° |
| C21 | C22 | C23 | C24 | 145.8° | 145.8° |
| C21 | C22 | O10 | C45 | 74.8° | 74.8° |
| C22 | C21 | C20 | H20 | 61.2° | 61.2° |
| C22 | C21 | H212 | H211 | 120.0° | 120.0° |
| C21 | C22 | C23 | H23 | 32.4° | 32.4° |
| O5 | C7 | C8 | C36 | 108.7° | 108.7° |
| O5 | C7 | C8 | C6 | 179.7° | 179.7° |
| O5 | C7 | C6 | C5 | 20.1° | 20.1° |
| O5 | C7 | C6 | H62 | 100.7° | 100.7° |
| O5 | C7 | C6 | H61 | 141.0° | 141.0° |
| O5 | C7 | C8 | H8 | 134.5° | 134.5° |
| C36 | C8 | C7 | H8 | 116.8° | 116.8° |
| C36 | C8 | C7 | C6 | 71.5° | 71.5° |
| C8 | C36 | H362 | H363 | 120.0° | 120.0° |
| C8 | C36 | H362 | H361 | 120.0° | 120.0° |
| C8 | C36 | H363 | H361 | 120.0° | 120.0° |
| C36 | C8 | C9 | H9 | 161.5° | 161.5° |
| C8 | C7 | C6 | C5 | 160.1° | 160.1° |
| C8 | C7 | C6 | H62 | 79.0° | 79.0° |
| C8 | C7 | C6 | H61 | 39.3° | 39.3° |
| C7 | C8 | C36 | H362 | 56.8° | 56.8° |
| C7 | C8 | C36 | H363 | 176.8° | 176.8° |
| C7 | C8 | C36 | H361 | 63.2° | 63.2° |
| C7 | C8 | C9 | H9 | 40.2° | 40.2° |
| C7 | C6 | C5 | H62 | 120.8° | 120.8° |
| C7 | C6 | C5 | H61 | 120.8° | 120.8° |
| C7 | C6 | C5 | C4 | 69.1° | 69.1° |
| C7 | C6 | C5 | S1 | 174.4° | 174.4° |
| C7 | C6 | H62 | H61 | 117.4° | 117.4° |
| C6 | C7 | C8 | H8 | 45.3° | 45.3° |
| C7 | C6 | C5 | H5 | 57.2° | 57.2° |
| C23 | C22 | O10 | H220 | 117.8° | 117.8° |
| C22 | C23 | C37 | C24 | 133.9° | 133.9° |
| C22 | C23 | C37 | H23 | 113.2° | 113.2° |
| C22 | C23 | C24 | H23 | 113.2° | 113.2° |
| C23 | C22 | O10 | C45 | 162.5° | 162.5° |
| C22 | C23 | C24 | O2 | 41.0° | 41.0° |
| C22 | C23 | C24 | C25 | 157.2° | 157.2° |
| C23 | C22 | C21 | H212 | 47.0° | 47.0° |
| C23 | C22 | C21 | H211 | 167.0° | 167.0° |
| C22 | C23 | C24 | H24 | 57.9° | 57.9° |
| C22 | C23 | C37 | H373 | 180.0° | 180.0° |
| C22 | C23 | C37 | H371 | 60.0° | 60.0° |
| C22 | C23 | C37 | H372 | 60.0° | 60.0° |
| O10 | C22 | C23 | C37 | 44.2° | 44.2° |
| O10 | C22 | C23 | C24 | 89.1° | 89.1° |
| O10 | C22 | C21 | H212 | 76.8° | 76.8° |
| O10 | C22 | C21 | H211 | 43.3° | 43.3° |
| O10 | C22 | C23 | H23 | 157.6° | 157.5° |
| C22 | O10 | C45 | H451 | 180.0° | 180.0° |
| C22 | O10 | C45 | H452 | 60.0° | 60.0° |
| C22 | O10 | C45 | H453 | 60.0° | 60.0° |
| C37 | C23 | C24 | H23 | 112.9° | 112.9° |
| C37 | C23 | C24 | O2 | 174.9° | 174.9° |
| C37 | C23 | C24 | C25 | 23.3° | 23.3° |
| C37 | C23 | C22 | H220 | 162.8° | 162.8° |
| C37 | C23 | C24 | H24 | 75.9° | 75.9° |
| C23 | C37 | H373 | H371 | 120.0° | 120.0° |
| C23 | C37 | H373 | H372 | 120.0° | 120.0° |
| C23 | C37 | H371 | H372 | 120.0° | 120.0° |
| C23 | C24 | O2 | C25 | 160.6° | 160.6° |
| C23 | C24 | O2 | H24 | 98.6° | 98.6° |
| C23 | C24 | O2 | C1 | 117.2° | 117.2° |
| C23 | C24 | C25 | H24 | 99.3° | 99.3° |
| C23 | C24 | C25 | C26 | 166.7° | 166.7° |
| C24 | C23 | C22 | H220 | 29.6° | 29.6° |
| C23 | C24 | C25 | H252 | 71.5° | 71.5° |
| C23 | C24 | C25 | H251 | 45.0° | 45.0° |
| C24 | C23 | C37 | H373 | 46.1° | 46.1° |
| C24 | C23 | C37 | H371 | 166.1° | 166.1° |
| C24 | C23 | C37 | H372 | 73.9° | 73.9° |
| C45 | O10 | C22 | H220 | 44.7° | 44.7° |
| O10 | C45 | H451 | H452 | 120.0° | 120.0° |
| O10 | C45 | H451 | H453 | 120.0° | 120.0° |
| O10 | C45 | H452 | H453 | 120.0° | 120.0° |
| O15 | C47 | O13 | C48 | 177.8° | 177.8° |
| O15 | C47 | O13 | C32 | 168.4° | 168.4° |
| O15 | C47 | C48 | H481 | 0.0° | 0.0° |
| O15 | C47 | C48 | H482 | 120.0° | 120.0° |
| O15 | C47 | C48 | H483 | 120.0° | 120.0° |
| O2 | C24 | C25 | H24 | 101.1° | 101.1° |
| C24 | O2 | C1 | C2 | 168.1° | 168.1° |
| O2 | C24 | C25 | C26 | 33.6° | 33.6° |
| C24 | O2 | C1 | O1 | 11.7° | 11.7° |
| O2 | C24 | C23 | H23 | 72.2° | 72.2° |
| O2 | C24 | C25 | H252 | 88.1° | 88.1° |
| O2 | C24 | C25 | H251 | 155.3° | 155.3° |
| C1 | O2 | C24 | C25 | 82.2° | 82.2° |
| O2 | C1 | C2 | C3 | 141.0° | 141.0° |
| O2 | C1 | C2 | O1 | 179.8° | 179.8° |
| C1 | O2 | C24 | H24 | 18.6° | 18.6° |
| O2 | C1 | C2 | H22 | 99.1° | 99.1° |
| O2 | C1 | C2 | H21 | 21.0° | 21.0° |
| C6 | C5 | C4 | S1 | 116.5° | 116.5° |
| C6 | C5 | C4 | H5 | 126.3° | 126.3° |
| C6 | C5 | C4 | C3 | 178.7° | 178.7° |
| C6 | C5 | S1 | H5 | 119.3° | 119.3° |
| C5 | C6 | H62 | H61 | 117.4° | 117.4° |
| C6 | C5 | C4 | H42 | 58.2° | 58.2° |
| C6 | C5 | C4 | H41 | 60.8° | 60.8° |
| C6 | C5 | S1 | HS1 | 180.0° | 180.0° |
| C24 | C25 | C26 | H252 | 121.7° | 121.7° |
| C24 | C25 | C26 | H251 | 121.7° | 121.7° |
| C24 | C25 | C26 | C27 | 138.0° | 138.0° |
| C24 | C25 | C26 | O11 | 50.0° | 50.0° |
| C25 | C24 | C23 | H23 | 89.6° | 89.6° |
| C24 | C25 | H252 | H251 | 114.4° | 114.4° |
| C24 | C25 | C26 | H26 | 44.1° | 44.1° |
| O3 | C3 | C4 | C5 | 58.0° | 58.0° |
| O3 | C3 | C4 | C2 | 117.7° | 117.7° |
| O3 | C3 | C4 | H3 | 123.9° | 123.9° |
| O3 | C3 | C2 | H3 | 119.5° | 119.5° |
| O3 | C3 | C2 | C1 | 57.7° | 57.7° |
| O3 | C3 | C2 | H22 | 177.7° | 177.7° |
| O3 | C3 | C2 | H21 | 62.3° | 62.3° |
| O3 | C3 | C4 | H42 | 178.5° | 178.5° |
| O3 | C3 | C4 | H41 | 62.5° | 62.5° |
| C5 | C4 | C3 | H42 | 120.5° | 120.5° |
| C5 | C4 | C3 | H41 | 120.5° | 120.5° |
| C5 | C4 | C3 | C2 | 175.7° | 175.7° |
| C4 | C5 | S1 | H5 | 119.5° | 119.5° |
| C4 | C5 | C6 | H62 | 170.1° | 170.1° |
| C4 | C5 | C6 | H61 | 51.7° | 51.7° |
| C5 | C4 | C3 | H3 | 65.9° | 65.9° |
| C5 | C4 | H42 | H41 | 118.4° | 118.4° |
| C4 | C5 | S1 | HS1 | 58.7° | 58.7° |
| C4 | C3 | C2 | H3 | 118.2° | 118.2° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C3 | C4 | C5 | S1 | 62.3° | 62.3° |
| C4 | C3 | C2 | H22 | 60.0° | 60.0° |
| C4 | C3 | C2 | H21 | 60.0° | 60.0° |
| C3 | C4 | H42 | H41 | 118.4° | 118.4° |
| C3 | C4 | C5 | H5 | 55.0° | 55.0° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H22 | 120.0° | 120.0° |
| C3 | C2 | C1 | H21 | 120.0° | 120.0° |
| C3 | C2 | C1 | O1 | 39.2° | 39.2° |
| C3 | C2 | H22 | H21 | 120.0° | 120.0° |
| C2 | C3 | C4 | H42 | 63.8° | 63.8° |
| C2 | C3 | C4 | H41 | 55.2° | 55.2° |
| C2 | C3 | O3 | HO3 | 61.8° | 61.8° |
| C1 | C2 | H22 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 61.8° | 61.8° |
| S1 | C5 | C6 | H62 | 53.5° | 53.5° |
| S1 | C5 | C6 | H61 | 64.8° | 64.8° |
| S1 | C5 | C4 | H42 | 58.2° | 58.2° |
| S1 | C5 | C4 | H41 | 177.2° | 177.2° |
| C38 | C27 | C26 | C25 | 48.2° | 48.2° |
| C38 | C27 | C26 | C28 | 121.6° | 121.6° |
| C38 | C27 | C26 | H27 | 124.3° | 124.3° |
| C38 | C27 | C26 | O11 | 140.6° | 140.6° |
| C38 | C27 | C28 | H27 | 118.7° | 118.7° |
| C38 | C27 | C28 | C29 | 74.4° | 74.4° |
| C38 | C27 | C26 | H26 | 45.8° | 45.8° |
| C38 | C27 | C28 | H282 | 46.3° | 46.3° |
| C38 | C27 | C28 | H281 | 164.9° | 164.9° |
| C27 | C38 | H383 | H381 | 120.0° | 120.0° |
| C27 | C38 | H383 | H382 | 120.0° | 120.0° |
| C27 | C38 | H381 | H382 | 120.0° | 120.0° |
| C25 | C26 | C27 | O11 | 171.3° | 171.3° |
| C25 | C26 | C27 | H26 | 94.0° | 94.0° |
| C25 | C26 | O11 | H26 | 94.0° | 93.9° |
| C25 | C26 | C27 | C28 | 73.5° | 73.5° |
| C25 | C26 | O11 | C46 | 171.9° | 171.9° |
| C26 | C25 | C24 | H24 | 67.5° | 67.5° |
| C26 | C25 | H252 | H251 | 114.4° | 114.4° |
| C25 | C26 | C27 | H27 | 172.5° | 172.5° |
| O1 | C1 | C2 | H22 | 80.7° | 80.7° |
| O1 | C1 | C2 | H21 | 159.2° | 159.2° |
| C47 | O13 | C32 | C31 | 101.5° | 101.5° |
| C47 | O13 | C32 | C33 | 94.6° | 94.6° |
| C47 | O13 | C32 | H32 | 3.4° | 3.4° |
| O13 | C47 | C48 | H481 | 177.6° | 177.6° |
| O13 | C47 | C48 | H482 | 62.3° | 62.3° |
| O13 | C47 | C48 | H483 | 57.6° | 57.6° |
| C48 | C47 | O13 | C32 | 13.8° | 13.8° |
| C47 | C48 | H481 | H482 | 120.0° | 120.0° |
| C47 | C48 | H481 | H483 | 120.0° | 120.0° |
| C47 | C48 | H482 | H483 | 120.0° | 119.9° |
| O16 | C49 | C50 | O12 | 178.9° | 178.9° |
| O16 | C49 | O12 | C30 | 24.1° | 24.1° |
| O16 | C49 | C50 | C51 | 87.6° | 87.6° |
| O16 | C49 | C50 | O17 | 151.1° | 151.1° |
| O16 | C49 | C50 | H50 | 30.0° | 30.0° |
| O13 | C32 | C31 | C30 | 30.8° | 30.8° |
| O13 | C32 | C31 | C33 | 163.3° | 163.3° |
| O13 | C32 | C31 | H32 | 98.3° | 98.3° |
| O13 | C32 | C33 | H32 | 98.1° | 98.1° |
| O13 | C32 | C33 | C40 | 28.4° | 28.4° |
| O13 | C32 | C33 | C34 | 90.3° | 90.3° |
| O13 | C32 | C31 | C39 | 163.8° | 163.8° |
| O13 | C32 | C31 | H31 | 81.8° | 81.7° |
| O13 | C32 | C33 | H33 | 154.2° | 154.2° |
| C27 | C26 | O11 | H26 | 94.7° | 94.7° |
| C26 | C27 | C28 | H27 | 114.1° | 114.1° |
| C26 | C27 | C28 | C29 | 158.5° | 158.5° |
| C27 | C26 | O11 | C46 | 16.7° | 16.7° |
| C27 | C26 | C25 | H252 | 16.3° | 16.3° |
| C27 | C26 | C25 | H251 | 100.2° | 100.2° |
| C26 | C27 | C28 | H282 | 80.9° | 80.9° |
| C26 | C27 | C28 | H281 | 37.8° | 37.8° |
| C26 | C27 | C38 | H383 | 180.0° | 180.0° |
| C26 | C27 | C38 | H381 | 60.0° | 60.0° |
| C26 | C27 | C38 | H382 | 60.0° | 60.0° |
| O11 | C26 | C27 | C28 | 97.8° | 97.8° |
| O11 | C26 | C25 | H252 | 171.7° | 171.7° |
| O11 | C26 | C25 | H251 | 71.8° | 71.8° |
| O11 | C26 | C27 | H27 | 16.3° | 16.3° |
| C26 | O11 | C46 | H461 | 180.0° | 180.0° |
| C26 | O11 | C46 | H462 | 60.0° | 60.0° |
| C26 | O11 | C46 | H463 | 60.0° | 60.0° |
| C27 | C28 | C29 | H282 | 120.7° | 120.7° |
| C27 | C28 | C29 | H281 | 120.7° | 120.7° |
| C27 | C28 | C29 | C30 | 173.8° | 173.8° |
| C28 | C27 | C26 | H26 | 167.4° | 167.4° |
| C27 | C28 | H282 | H281 | 117.9° | 117.9° |
| C27 | C28 | C29 | H292 | 66.0° | 66.0° |
| C27 | C28 | C29 | H291 | 53.5° | 53.5° |
| C28 | C27 | C38 | H383 | 63.3° | 63.3° |
| C28 | C27 | C38 | H381 | 176.7° | 176.7° |
| C28 | C27 | C38 | H382 | 56.6° | 56.6° |
| C28 | C29 | C30 | H292 | 120.3° | 120.3° |
| C28 | C29 | C30 | H291 | 120.2° | 120.2° |
| C28 | C29 | C30 | O12 | 52.3° | 52.3° |
| C28 | C29 | C30 | C31 | 174.4° | 174.4° |
| C29 | C28 | C27 | H27 | 44.3° | 44.4° |
| C29 | C28 | H282 | H281 | 117.9° | 117.9° |
| C28 | C29 | H292 | H291 | 119.3° | 119.3° |
| C28 | C29 | C30 | H30 | 68.3° | 68.3° |
| C53 | O18 | C51 | C50 | 138.6° | 138.6° |
| C53 | O18 | C51 | H512 | 101.9° | 101.9° |
| C53 | O18 | C51 | H511 | 19.1° | 19.1° |
| O18 | C53 | H531 | H532 | 120.0° | 120.0° |
| O18 | C53 | H531 | H533 | 120.0° | 120.0° |
| O18 | C53 | H532 | H533 | 120.0° | 119.9° |
| O18 | C51 | C50 | C49 | 61.5° | 61.5° |
| O18 | C51 | C50 | H512 | 119.5° | 119.5° |
| O18 | C51 | C50 | H511 | 119.5° | 119.5° |
| O18 | C51 | C50 | O17 | 177.7° | 177.7° |
| O18 | C51 | C50 | H50 | 55.9° | 55.9° |
| O18 | C51 | H512 | H511 | 121.4° | 121.4° |
| C51 | O18 | C53 | H531 | 180.0° | 180.0° |
| C51 | O18 | C53 | H532 | 60.0° | 60.0° |
| C51 | O18 | C53 | H533 | 60.0° | 60.0° |
| C29 | C30 | O12 | C49 | 116.7° | 116.7° |
| C29 | C30 | O12 | C31 | 120.7° | 120.7° |
| C29 | C30 | O12 | H30 | 119.8° | 119.8° |
| C29 | C30 | C31 | H30 | 117.3° | 117.3° |
| C29 | C30 | C31 | C32 | 143.1° | 143.1° |
| C29 | C30 | C31 | C39 | 82.1° | 82.1° |
| C30 | C29 | C28 | H282 | 53.1° | 53.1° |
| C30 | C29 | C28 | H281 | 65.6° | 65.6° |
| C30 | C29 | H292 | H291 | 119.2° | 119.2° |
| C29 | C30 | C31 | H31 | 30.6° | 30.7° |
| C50 | C49 | O12 | C30 | 157.0° | 157.0° |
| C49 | C50 | C51 | O17 | 120.7° | 120.7° |
| C49 | C50 | C51 | H50 | 117.5° | 117.5° |
| C49 | C50 | O17 | H50 | 120.4° | 120.4° |
| C49 | C50 | O17 | C52 | 167.4° | 167.4° |
| C49 | C50 | C51 | H512 | 178.9° | 178.9° |
| C49 | C50 | C51 | H511 | 57.9° | 57.9° |
| C49 | O12 | C30 | C31 | 122.6° | 122.6° |
| O12 | C49 | C50 | C51 | 91.4° | 91.4° |
| O12 | C49 | C50 | O17 | 30.0° | 30.0° |
| C49 | O12 | C30 | H30 | 3.1° | 3.1° |
| O12 | C49 | C50 | H50 | 151.1° | 151.1° |
| O12 | C30 | C31 | H30 | 120.3° | 120.3° |
| O12 | C30 | C31 | C32 | 94.4° | 94.4° |
| O12 | C30 | C31 | C39 | 40.4° | 40.4° |
| O12 | C30 | C29 | H292 | 67.9° | 67.9° |
| O12 | C30 | C29 | H291 | 172.6° | 172.6° |
| O12 | C30 | C31 | H31 | 153.1° | 153.1° |
| C30 | C31 | C32 | C39 | 133.0° | 133.0° |
| C30 | C31 | C32 | H31 | 112.5° | 112.5° |
| C30 | C31 | C32 | C33 | 165.9° | 165.9° |
| C30 | C31 | C39 | H31 | 112.9° | 112.8° |
| C31 | C30 | C29 | H292 | 54.1° | 54.1° |
| C31 | C30 | C29 | H291 | 65.4° | 65.4° |
| C30 | C31 | C32 | H32 | 67.6° | 67.6° |
| C30 | C31 | C39 | H393 | 180.0° | 180.0° |
| C30 | C31 | C39 | H391 | 60.0° | 60.0° |
| C30 | C31 | C39 | H392 | 60.0° | 60.0° |
| C42 | N4 | C35 | C34 | 1.0° | 1.0° |
| C42 | N4 | C35 | C41 | 178.2° | 178.2° |
| C42 | N4 | C41 | O14 | 0.1° | 0.1° |
| C42 | N4 | C35 | H35 | 179.0° | 179.0° |
| C42 | N4 | C41 | H1 | 179.9° | 179.9° |
| N4 | C42 | H423 | H421 | 120.0° | 120.0° |
| N4 | C42 | H423 | H422 | 120.0° | 120.0° |
| N4 | C42 | H421 | H422 | 120.0° | 120.0° |
| C46 | O11 | C26 | H26 | 78.0° | 78.0° |
| O11 | C46 | H461 | H462 | 120.0° | 120.0° |
| O11 | C46 | H461 | H463 | 120.0° | 120.0° |
| O11 | C46 | H462 | H463 | 120.0° | 120.0° |
| C31 | C32 | C33 | H32 | 98.3° | 98.3° |
| C31 | C32 | C33 | C40 | 168.1° | 168.1° |
| C31 | C32 | C33 | C34 | 73.3° | 73.3° |
| C32 | C31 | C39 | H31 | 114.6° | 114.6° |
| C32 | C31 | C30 | H30 | 25.8° | 25.8° |
| C31 | C32 | C33 | H33 | 42.2° | 42.2° |
| C32 | C31 | C39 | H393 | 47.4° | 47.4° |
| C32 | C31 | C39 | H391 | 72.6° | 72.6° |
| C32 | C31 | C39 | H392 | 167.4° | 167.4° |
| C32 | C33 | C40 | C34 | 109.8° | 109.8° |
| C32 | C33 | C40 | H33 | 126.0° | 126.0° |
| C32 | C33 | C34 | H33 | 115.7° | 115.7° |
| C32 | C33 | C34 | C35 | 129.0° | 129.0° |
| C33 | C32 | C31 | C39 | 32.9° | 32.9° |
| C33 | C32 | C31 | H31 | 81.6° | 81.6° |
| C32 | C33 | C34 | H34 | 51.0° | 51.0° |
| C32 | C33 | C40 | H403 | 180.0° | 180.0° |
| C32 | C33 | C40 | H401 | 60.0° | 60.0° |
| C32 | C33 | C40 | H402 | 60.0° | 60.0° |
| C40 | C33 | C34 | H33 | 124.1° | 124.1° |
| C40 | C33 | C34 | C35 | 110.9° | 110.9° |
| C40 | C33 | C32 | H32 | 69.8° | 69.8° |
| C40 | C33 | C34 | H34 | 69.1° | 69.1° |
| C33 | C40 | H403 | H401 | 120.0° | 120.0° |
| C33 | C40 | H403 | H402 | 120.0° | 120.0° |
| C33 | C40 | H401 | H402 | 120.0° | 120.0° |
| C51 | C50 | O17 | H50 | 121.1° | 121.1° |
| C51 | C50 | O17 | C52 | 48.9° | 48.9° |
| C50 | C51 | H512 | H511 | 121.5° | 121.5° |
| O17 | C50 | C51 | H512 | 58.2° | 58.2° |
| O17 | C50 | C51 | H511 | 62.8° | 62.8° |
| C50 | O17 | C52 | H521 | 180.0° | 180.0° |
| C50 | O17 | C52 | H522 | 60.0° | 60.0° |
| C50 | O17 | C52 | H523 | 60.0° | 60.0° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | N4 | 177.7° | 177.7° |
| C34 | C33 | C32 | H32 | 171.6° | 171.6° |
| C33 | C34 | C35 | H35 | 2.3° | 2.3° |
| C34 | C33 | C40 | H403 | 70.2° | 70.2° |
| C34 | C33 | C40 | H401 | 49.8° | 49.9° |
| C34 | C33 | C40 | H402 | 169.8° | 169.8° |
| C34 | C35 | N4 | H35 | 180.0° | 180.0° |
| C34 | C35 | N4 | C41 | 177.2° | 177.2° |
| C35 | C34 | C33 | H33 | 13.3° | 13.3° |
| C39 | C31 | C30 | H30 | 160.6° | 160.6° |
| C39 | C31 | C32 | H32 | 65.5° | 65.5° |
| C31 | C39 | H393 | H391 | 120.0° | 120.0° |
| C31 | C39 | H393 | H392 | 120.0° | 120.0° |
| C31 | C39 | H391 | H392 | 120.0° | 120.0° |
| C35 | N4 | C41 | O14 | 178.2° | 178.2° |
| N4 | C35 | C34 | H34 | 2.3° | 2.3° |
| C35 | N4 | C41 | H1 | 1.8° | 1.8° |
| C35 | N4 | C42 | H423 | 180.0° | 180.0° |
| C35 | N4 | C42 | H421 | 60.0° | 60.0° |
| C35 | N4 | C42 | H422 | 60.0° | 60.0° |
| N4 | C41 | O14 | H1 | 180.0° | 180.0° |
| C41 | N4 | C35 | H35 | 2.8° | 2.8° |
| C41 | N4 | C42 | H423 | 1.9° | 1.9° |
| C41 | N4 | C42 | H421 | 118.1° | 118.1° |
| C41 | N4 | C42 | H422 | 121.9° | 121.9° |
| C52 | O17 | C50 | H50 | 72.2° | 72.2° |
| O17 | C52 | H521 | H522 | 120.0° | 120.0° |
| O17 | C52 | H521 | H523 | 120.0° | 120.0° |
| O17 | C52 | H522 | H523 | 120.0° | 120.0° |
| H62 | C6 | C5 | H5 | 63.6° | 63.6° |
| H61 | C6 | C5 | H5 | 178.1° | 178.1° |
| H8 | C8 | C36 | H362 | 60.3° | 60.3° |
| H8 | C8 | C36 | H363 | 59.7° | 59.7° |
| H8 | C8 | C36 | H361 | 179.7° | 179.7° |
| H8 | C8 | C9 | H9 | 78.7° | 78.7° |
| H19 | C19 | C20 | H20 | 178.5° | 178.5° |
| H20 | C20 | C21 | H212 | 178.8° | 178.8° |
| H20 | C20 | C21 | H211 | 58.7° | 58.7° |
| H212 | C21 | C22 | H220 | 163.1° | 163.1° |
| H211 | C21 | C22 | H220 | 76.9° | 76.9° |
| H220 | C22 | C23 | H23 | 83.8° | 83.8° |
| H23 | C23 | C24 | H24 | 171.1° | 171.1° |
| H23 | C23 | C37 | H373 | 66.8° | 66.8° |
| H23 | C23 | C37 | H371 | 53.2° | 53.2° |
| H23 | C23 | C37 | H372 | 173.2° | 173.2° |
| H24 | C24 | C25 | H252 | 170.8° | 170.8° |
| H24 | C24 | C25 | H251 | 54.3° | 54.3° |
| H252 | C25 | C26 | H26 | 77.6° | 77.7° |
| H251 | C25 | C26 | H26 | 165.9° | 165.8° |
| H22 | C2 | C3 | H3 | 58.2° | 58.2° |
| H21 | C2 | C3 | H3 | 178.2° | 178.2° |
| H26 | C26 | C27 | H27 | 78.5° | 78.5° |
| H27 | C27 | C28 | H282 | 165.0° | 165.0° |
| H27 | C27 | C28 | H281 | 76.4° | 76.3° |
| H27 | C27 | C38 | H383 | 55.5° | 55.6° |
| H27 | C27 | C38 | H381 | 64.5° | 64.4° |
| H27 | C27 | C38 | H382 | 175.5° | 175.6° |
| H282 | C28 | C29 | H292 | 173.4° | 173.4° |
| H282 | C28 | C29 | H291 | 67.1° | 67.1° |
| H281 | C28 | C29 | H292 | 54.7° | 54.7° |
| H281 | C28 | C29 | H291 | 174.2° | 174.2° |
| H292 | C29 | C30 | H30 | 171.4° | 171.4° |
| H291 | C29 | C30 | H30 | 51.9° | 51.9° |
| H3 | C3 | C4 | H42 | 54.5° | 54.5° |
| H3 | C3 | C4 | H41 | 173.6° | 173.6° |
| H3 | C3 | O3 | HO3 | 56.9° | 56.9° |
| H30 | C30 | C31 | H31 | 86.6° | 86.6° |
| H31 | C31 | C32 | H32 | 179.9° | 180.0° |
| H31 | C31 | C39 | H393 | 67.2° | 67.1° |
| H31 | C31 | C39 | H391 | 172.9° | 172.9° |
| H31 | C31 | C39 | H392 | 52.9° | 52.9° |
| H32 | C32 | C33 | H33 | 56.1° | 56.1° |
| H33 | C33 | C34 | H34 | 166.8° | 166.8° |
| H33 | C33 | C40 | H403 | 54.0° | 54.0° |
| H33 | C33 | C40 | H401 | 174.0° | 174.1° |
| H33 | C33 | C40 | H402 | 66.0° | 66.0° |
| H34 | C34 | C35 | H35 | 177.6° | 177.6° |
| H362 | C36 | H363 | H361 | 120.0° | 120.0° |
| H373 | C37 | H371 | H372 | 120.0° | 120.0° |
| H383 | C38 | H381 | H382 | 119.9° | 119.9° |
| H393 | C39 | H391 | H392 | 120.0° | 120.0° |
| H42 | C4 | C5 | H5 | 175.5° | 175.5° |
| H41 | C4 | C5 | H5 | 65.5° | 65.5° |
| H403 | C40 | H401 | H402 | 120.0° | 120.0° |
| H423 | C42 | H421 | H422 | 120.0° | 120.0° |
| H441 | C44 | H442 | H443 | 120.0° | 120.0° |
| H451 | C45 | H452 | H453 | 120.0° | 120.0° |
| H461 | C46 | H462 | H463 | 120.0° | 120.0° |
| H481 | C48 | H482 | H483 | 120.0° | 120.0° |
| H5 | C5 | S1 | HS1 | 60.7° | 60.7° |
| H50 | C50 | C51 | H512 | 63.6° | 63.6° |
| H50 | C50 | C51 | H511 | 175.4° | 175.4° |
| H521 | C52 | H522 | H523 | 120.0° | 120.0° |
| H531 | C53 | H532 | H533 | 120.0° | 120.0° |
