FKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.34Å | 1.33Å | |
| O1 | C25 | sing | 1.45Å | 1.43Å | |
| C1 | O2 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.54Å | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31A | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | N1 | sing | 1.48Å | 1.45Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| N1 | C7 | sing | 1.34Å | 1.32Å | |
| C7 | O3 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.49Å | 1.41Å | |
| C8 | O4 | doub | 1.20Å | 1.23Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | O5 | sing | 1.42Å | 1.43Å | |
| C9 | O6 | sing | 1.43Å | 1.42Å | |
| C10 | C11 | sing | 1.54Å | 1.51Å | |
| C10 | C34 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | O7 | sing | 1.43Å | 1.44Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C13 | O5 | sing | 1.42Å | 1.43Å | |
| C13 | C14 | sing | 1.54Å | 1.54Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| O6 | HO6 | sing | 0.97Å | 0.96Å | |
| C34 | H341 | sing | 1.09Å | 1.12Å | |
| C34 | H342 | sing | 1.09Å | 1.12Å | |
| C34 | H343 | sing | 1.09Å | 1.11Å | |
| O7 | C42 | sing | 1.43Å | 1.45Å | |
| C42 | H421 | sing | 1.09Å | 1.12Å | |
| C42 | H422 | sing | 1.09Å | 1.11Å | |
| C42 | H423 | sing | 1.09Å | 1.11Å | |
| C14 | O8 | sing | 1.44Å | 1.43Å | |
| C14 | C15 | sing | 1.52Å | 1.54Å | |
| C14 | H14 | sing | 1.07Å | 1.12Å | |
| O8 | C43 | sing | 1.43Å | 1.44Å | |
| C43 | H431 | sing | 1.09Å | 1.12Å | |
| C43 | H432 | sing | 1.09Å | 1.11Å | |
| C43 | H433 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.52Å | 1.54Å | |
| C15 | H151 | sing | 1.10Å | 1.11Å | |
| C15 | H152 | sing | 1.11Å | 1.11Å | |
| C16 | C35 | sing | 1.52Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H16 | sing | 1.10Å | 1.11Å | |
| C35 | H351 | sing | 1.09Å | 1.12Å | |
| C35 | H352 | sing | 1.09Å | 1.11Å | |
| C35 | H353 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | C36 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | doub | 1.31Å | 1.33Å | |
| C36 | H361 | sing | 1.09Å | 1.12Å | |
| C36 | H362 | sing | 1.09Å | 1.11Å | |
| C36 | H363 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | sing | 1.50Å | 1.51Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | C37 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | H20 | sing | 1.08Å | 1.11Å | |
| C37 | C51 | sing | 1.53Å | 1.54Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C21 | O9 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C23 | O10 | sing | 1.43Å | 1.42Å | |
| C23 | C24 | sing | 1.52Å | 1.57Å | |
| C23 | H23 | sing | 1.11Å | 1.11Å | |
| O10 | HO0 | sing | 0.97Å | 0.97Å | |
| C24 | C40 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | H24 | sing | 1.10Å | 1.12Å | |
| C40 | H401 | sing | 1.09Å | 1.11Å | |
| C40 | H402 | sing | 1.09Å | 1.12Å | |
| C40 | H403 | sing | 1.09Å | 1.11Å | |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C25 | H25 | sing | 1.09Å | 1.11Å | |
| C26 | C41 | sing | 1.51Å | 1.53Å | |
| C26 | C27 | doub | 1.31Å | 1.30Å | |
| C41 | H411 | sing | 1.09Å | 1.11Å | |
| C41 | H412 | sing | 1.09Å | 1.12Å | |
| C41 | H413 | sing | 1.09Å | 1.11Å | |
| C27 | C28 | sing | 1.51Å | 1.50Å | |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C28 | C33 | sing | 1.53Å | 1.52Å | |
| C28 | H28 | sing | 1.09Å | 1.12Å | |
| C29 | C30 | sing | 1.53Å | 1.50Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C30 | O11 | sing | 1.43Å | 1.43Å | |
| C30 | H30 | sing | 1.09Å | 1.12Å | |
| C31 | C32 | sing | 1.53Å | 1.51Å | |
| C31 | O12 | sing | 1.43Å | 1.42Å | |
| C31 | H31 | sing | 1.09Å | 1.11Å | |
| C32 | C33 | sing | 1.53Å | 1.51Å | |
| C32 | H321 | sing | 1.09Å | 1.12Å | |
| C32 | H322 | sing | 1.09Å | 1.12Å | |
| C33 | H331 | sing | 1.09Å | 1.11Å | |
| C33 | H332 | sing | 1.09Å | 1.12Å | |
| O11 | C44 | sing | 1.43Å | 1.44Å | |
| C44 | H441 | sing | 1.09Å | 1.11Å | |
| C44 | H442 | sing | 1.09Å | 1.12Å | |
| C44 | H443 | sing | 1.09Å | 1.11Å | |
| O12 | HO2 | sing | 0.97Å | 0.96Å | |
| C51 | O17 | sing | 1.45Å | 1.33Å | |
| C51 | H511 | sing | 1.09Å | 1.11Å | |
| C51 | H512 | sing | 1.09Å | 1.12Å | |
| O17 | C50 | sing | 1.35Å | 1.31Å | |
| C50 | O23 | doub | 1.21Å | 1.23Å | |
| C50 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C49 | sing | 1.47Å | 1.44Å | |
| N2 | HN2 | sing | 0.97Å | 0.99Å | |
| C49 | C47 | sing | 1.51Å | 1.45Å | |
| C49 | H491 | sing | 1.09Å | 1.11Å | |
| C49 | H492 | sing | 1.09Å | 1.12Å | |
| C47 | C46 | doub | 1.38Å | 1.38Å | Aromatic |
| C47 | C48 | sing | 1.38Å | 1.38Å | Aromatic |
| C46 | C45 | sing | 1.38Å | 1.38Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.10Å | |
| C45 | C39 | doub | 1.38Å | 1.38Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.10Å | |
| C39 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.10Å | |
| C38 | C48 | doub | 1.38Å | 1.38Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.10Å | |
| C48 | H48 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C25 | 113.8° | 123.6° |
| O1 | C1 | O2 | 121.8° | 120.8° |
| O1 | C1 | C2 | 116.9° | 119.5° |
| O1 | C25 | C24 | 107.7° | 107.5° |
| O1 | C25 | C26 | 107.0° | 108.8° |
| O1 | C25 | H25 | 113.2° | 109.7° |
| O2 | C1 | C2 | 121.3° | 119.7° |
| C1 | C2 | C3 | 109.9° | 109.0° |
| C1 | C2 | N1 | 112.6° | 112.0° |
| C1 | C2 | H2 | 106.3° | 109.5° |
| C3 | C2 | N1 | 107.0° | 108.3° |
| C3 | C2 | H2 | 111.9° | 109.0° |
| C2 | C3 | C4 | 114.7° | 108.4° |
| C2 | C3 | H31A | 110.3° | 109.4° |
| C2 | C3 | H32 | 110.3° | 109.7° |
| N1 | C2 | H2 | 109.2° | 109.0° |
| C2 | N1 | C6 | 115.7° | 116.5° |
| C2 | N1 | C7 | 122.1° | 122.2° |
| C4 | C3 | H31A | 110.2° | 109.4° |
| C4 | C3 | H32 | 110.2° | 109.9° |
| C3 | C4 | C5 | 110.8° | 108.9° |
| C3 | C4 | H41 | 111.7° | 109.4° |
| C3 | C4 | H42 | 111.8° | 109.6° |
| H31A | C3 | H32 | 100.0° | 110.0° |
| C5 | C4 | H41 | 111.7° | 109.6° |
| C5 | C4 | H42 | 111.7° | 109.7° |
| C4 | C5 | C6 | 104.6° | 109.4° |
| C4 | C5 | H51 | 114.1° | 109.4° |
| C4 | C5 | H52 | 114.1° | 109.6° |
| H41 | C4 | H42 | 98.7° | 109.7° |
| C6 | C5 | H51 | 114.0° | 109.3° |
| C6 | C5 | H52 | 114.1° | 109.7° |
| C5 | C6 | N1 | 105.2° | 108.5° |
| C5 | C6 | H61 | 113.8° | 108.5° |
| C5 | C6 | H62 | 113.8° | 109.8° |
| H51 | C5 | H52 | 96.4° | 109.5° |
| N1 | C6 | H61 | 113.8° | 110.8° |
| N1 | C6 | H62 | 113.8° | 109.6° |
| C6 | N1 | C7 | 121.6° | 121.3° |
| H61 | C6 | H62 | 96.6° | 109.7° |
| N1 | C7 | O3 | 116.9° | 120.3° |
| N1 | C7 | C8 | 121.6° | 122.2° |
| O3 | C7 | C8 | 121.6° | 117.5° |
| C7 | C8 | O4 | 121.2° | 121.5° |
| C7 | C8 | C9 | 122.1° | 119.2° |
| O4 | C8 | C9 | 116.7° | 119.3° |
| C8 | C9 | C10 | 113.6° | 109.5° |
| C8 | C9 | O5 | 100.7° | 108.2° |
| C8 | C9 | O6 | 111.8° | 109.2° |
| C10 | C9 | O5 | 112.7° | 110.6° |
| C10 | C9 | O6 | 107.2° | 109.1° |
| C9 | C10 | C11 | 108.2° | 108.5° |
| C9 | C10 | C34 | 112.2° | 109.9° |
| C9 | C10 | H10 | 108.7° | 110.3° |
| O5 | C9 | O6 | 110.8° | 110.2° |
| C9 | O5 | C13 | 116.2° | 109.9° |
| C9 | O6 | HO6 | 111.3° | 106.7° |
| C11 | C10 | C34 | 109.9° | 108.7° |
| C11 | C10 | H10 | 110.9° | 109.7° |
| C10 | C11 | C12 | 116.2° | 108.0° |
| C10 | C11 | H111 | 109.8° | 109.8° |
| C10 | C11 | H112 | 109.8° | 109.9° |
| C34 | C10 | H10 | 106.9° | 109.7° |
| C10 | C34 | H341 | 112.2° | 109.5° |
| C10 | C34 | H342 | 111.2° | 109.5° |
| C10 | C34 | H343 | 111.2° | 109.5° |
| C12 | C11 | H111 | 109.7° | 109.6° |
| C12 | C11 | H112 | 109.8° | 109.8° |
| C11 | C12 | C13 | 108.9° | 109.0° |
| C11 | C12 | O7 | 109.8° | 109.5° |
| C11 | C12 | H12 | 111.2° | 109.7° |
| H111 | C11 | H112 | 100.4° | 109.8° |
| C13 | C12 | O7 | 113.7° | 109.5° |
| C13 | C12 | H12 | 107.1° | 109.5° |
| C12 | C13 | O5 | 105.6° | 110.0° |
| C12 | C13 | C14 | 116.5° | 108.8° |
| C12 | C13 | H13 | 106.2° | 110.0° |
| O7 | C12 | H12 | 106.1° | 109.6° |
| C12 | O7 | C42 | 111.6° | 106.8° |
| O5 | C13 | C14 | 105.3° | 108.3° |
| O5 | C13 | H13 | 117.2° | 110.5° |
| C14 | C13 | H13 | 106.5° | 109.2° |
| C13 | C14 | O8 | 111.5° | 107.1° |
| C13 | C14 | C15 | 111.0° | 110.2° |
| C13 | C14 | H14 | 107.5° | 109.6° |
| H341 | C34 | H342 | 111.2° | 109.5° |
| H341 | C34 | H343 | 111.3° | 109.4° |
| H342 | C34 | H343 | 99.2° | 109.5° |
| O7 | C42 | H421 | 111.6° | 109.5° |
| O7 | C42 | H422 | 111.4° | 109.4° |
| O7 | C42 | H423 | 111.4° | 109.5° |
| H421 | C42 | H422 | 111.4° | 109.5° |
| H421 | C42 | H423 | 111.4° | 109.5° |
| H422 | C42 | H423 | 99.0° | 109.4° |
| O8 | C14 | C15 | 110.9° | 107.9° |
| O8 | C14 | H14 | 107.5° | 106.5° |
| C14 | O8 | C43 | 112.0° | 106.8° |
| C15 | C14 | H14 | 108.1° | 115.1° |
| C14 | C15 | C16 | 117.7° | 116.3° |
| C14 | C15 | H151 | 109.2° | 108.8° |
| C14 | C15 | H152 | 109.2° | 108.4° |
| O8 | C43 | H431 | 112.0° | 109.5° |
| O8 | C43 | H432 | 111.3° | 109.4° |
| O8 | C43 | H433 | 111.3° | 109.5° |
| H431 | C43 | H432 | 111.2° | 109.5° |
| H431 | C43 | H433 | 111.3° | 109.5° |
| H432 | C43 | H433 | 99.1° | 109.5° |
| C16 | C15 | H151 | 109.2° | 108.9° |
| C16 | C15 | H152 | 109.3° | 108.1° |
| C15 | C16 | C35 | 110.0° | 113.8° |
| C15 | C16 | C17 | 109.4° | 109.0° |
| C15 | C16 | H16 | 110.1° | 108.8° |
| H151 | C15 | H152 | 100.9° | 105.9° |
| C35 | C16 | C17 | 111.9° | 108.4° |
| C35 | C16 | H16 | 107.4° | 108.5° |
| C16 | C35 | H351 | 110.0° | 109.5° |
| C16 | C35 | H352 | 112.0° | 109.4° |
| C16 | C35 | H353 | 112.0° | 109.4° |
| C17 | C16 | H16 | 108.0° | 108.3° |
| C16 | C17 | C18 | 112.4° | 110.6° |
| C16 | C17 | H171 | 111.2° | 109.2° |
| C16 | C17 | H172 | 111.2° | 109.2° |
| H351 | C35 | H352 | 112.1° | 109.5° |
| H351 | C35 | H353 | 111.9° | 109.5° |
| H352 | C35 | H353 | 98.4° | 109.5° |
| C18 | C17 | H171 | 111.1° | 109.4° |
| C18 | C17 | H172 | 111.2° | 109.3° |
| C17 | C18 | C36 | 113.9° | 119.2° |
| C17 | C18 | C19 | 121.7° | 119.2° |
| H171 | C17 | H172 | 99.1° | 109.1° |
| C36 | C18 | C19 | 124.4° | 121.6° |
| C18 | C36 | H361 | 113.9° | 109.4° |
| C18 | C36 | H362 | 110.6° | 109.5° |
| C18 | C36 | H363 | 110.6° | 109.5° |
| C18 | C19 | C20 | 123.8° | 122.8° |
| C18 | C19 | H19 | 111.3° | 118.2° |
| H361 | C36 | H362 | 110.6° | 109.5° |
| H361 | C36 | H363 | 110.6° | 109.5° |
| H362 | C36 | H363 | 99.7° | 109.5° |
| C20 | C19 | H19 | 124.9° | 119.0° |
| C19 | C20 | C37 | 111.5° | 109.7° |
| C19 | C20 | C21 | 107.1° | 109.5° |
| C19 | C20 | H20 | 109.3° | 111.2° |
| C37 | C20 | C21 | 108.1° | 108.2° |
| C37 | C20 | H20 | 108.3° | 109.8° |
| C20 | C37 | C51 | 112.9° | 109.4° |
| C20 | C37 | H371 | 111.0° | 109.5° |
| C20 | C37 | H372 | 111.0° | 109.5° |
| C21 | C20 | H20 | 112.6° | 108.4° |
| C20 | C21 | O9 | 122.6° | 119.6° |
| C20 | C21 | C22 | 114.7° | 120.3° |
| C51 | C37 | H371 | 110.9° | 109.5° |
| C51 | C37 | H372 | 110.9° | 109.5° |
| C37 | C51 | O17 | 107.5° | 109.5° |
| C37 | C51 | H511 | 113.0° | 109.5° |
| C37 | C51 | H512 | 113.0° | 109.5° |
| H371 | C37 | H372 | 99.4° | 109.5° |
| O9 | C21 | C22 | 122.7° | 120.1° |
| C21 | C22 | C23 | 113.9° | 109.0° |
| C21 | C22 | H221 | 110.6° | 109.2° |
| C21 | C22 | H222 | 110.5° | 108.9° |
| C23 | C22 | H221 | 110.6° | 110.5° |
| C23 | C22 | H222 | 110.6° | 109.6° |
| C22 | C23 | O10 | 103.3° | 110.4° |
| C22 | C23 | C24 | 114.6° | 112.4° |
| C22 | C23 | H23 | 109.5° | 107.7° |
| H221 | C22 | H222 | 99.7° | 109.7° |
| O10 | C23 | C24 | 107.3° | 111.2° |
| O10 | C23 | H23 | 116.7° | 107.2° |
| C23 | O10 | HO0 | 108.2° | 106.8° |
| C24 | C23 | H23 | 105.7° | 107.8° |
| C23 | C24 | C40 | 113.8° | 109.7° |
| C23 | C24 | C25 | 109.4° | 113.8° |
| C23 | C24 | H24 | 105.2° | 108.9° |
| C40 | C24 | C25 | 104.8° | 108.9° |
| C40 | C24 | H24 | 109.7° | 107.6° |
| C24 | C40 | H401 | 113.8° | 109.5° |
| C24 | C40 | H402 | 110.6° | 109.5° |
| C24 | C40 | H403 | 110.6° | 109.4° |
| C25 | C24 | H24 | 114.2° | 107.9° |
| C24 | C25 | C26 | 112.3° | 110.3° |
| C24 | C25 | H25 | 108.0° | 110.5° |
| H401 | C40 | H402 | 110.6° | 109.5° |
| H401 | C40 | H403 | 110.7° | 109.5° |
| H402 | C40 | H403 | 99.6° | 109.5° |
| C26 | C25 | H25 | 108.7° | 110.0° |
| C25 | C26 | C41 | 118.9° | 120.0° |
| C25 | C26 | C27 | 117.4° | 120.0° |
| C41 | C26 | C27 | 123.8° | 120.0° |
| C26 | C41 | H411 | 118.9° | 109.5° |
| C26 | C41 | H412 | 108.8° | 109.5° |
| C26 | C41 | H413 | 108.8° | 109.5° |
| C26 | C27 | C28 | 121.2° | 120.0° |
| C26 | C27 | H27 | 112.1° | 119.9° |
| H411 | C41 | H412 | 108.8° | 109.4° |
| H411 | C41 | H413 | 108.9° | 109.4° |
| H412 | C41 | H413 | 101.2° | 109.5° |
| C28 | C27 | H27 | 126.7° | 120.1° |
| C27 | C28 | C29 | 109.4° | 109.5° |
| C27 | C28 | C33 | 107.1° | 109.4° |
| C27 | C28 | H28 | 111.3° | 109.5° |
| C29 | C28 | C33 | 110.1° | 109.4° |
| C29 | C28 | H28 | 108.4° | 109.5° |
| C28 | C29 | C30 | 113.0° | 109.5° |
| C28 | C29 | H291 | 110.9° | 109.5° |
| C28 | C29 | H292 | 110.9° | 109.4° |
| C33 | C28 | H28 | 110.5° | 109.4° |
| C28 | C33 | C32 | 111.4° | 109.5° |
| C28 | C33 | H331 | 111.5° | 109.5° |
| C28 | C33 | H332 | 111.5° | 109.5° |
| C30 | C29 | H291 | 110.9° | 109.5° |
| C30 | C29 | H292 | 110.9° | 109.5° |
| C29 | C30 | C31 | 108.5° | 109.4° |
| C29 | C30 | O11 | 116.1° | 109.5° |
| C29 | C30 | H30 | 105.6° | 109.5° |
| H291 | C29 | H292 | 99.5° | 109.4° |
| C31 | C30 | O11 | 109.3° | 109.4° |
| C31 | C30 | H30 | 112.8° | 109.4° |
| C30 | C31 | C32 | 111.1° | 109.5° |
| C30 | C31 | O12 | 108.4° | 109.5° |
| C30 | C31 | H31 | 109.0° | 109.5° |
| O11 | C30 | H30 | 104.7° | 109.5° |
| C30 | O11 | C44 | 114.3° | 106.8° |
| C32 | C31 | O12 | 108.7° | 109.5° |
| C32 | C31 | H31 | 108.5° | 109.5° |
| C31 | C32 | C33 | 112.3° | 109.5° |
| C31 | C32 | H321 | 111.2° | 109.5° |
| C31 | C32 | H322 | 111.2° | 109.5° |
| O12 | C31 | H31 | 111.3° | 109.5° |
| C31 | O12 | HO2 | 109.6° | 106.8° |
| C33 | C32 | H321 | 111.1° | 109.4° |
| C33 | C32 | H322 | 111.1° | 109.5° |
| C32 | C33 | H331 | 111.5° | 109.5° |
| C32 | C33 | H332 | 111.5° | 109.5° |
| H321 | C32 | H322 | 99.1° | 109.5° |
| H331 | C33 | H332 | 98.9° | 109.4° |
| O11 | C44 | H441 | 114.3° | 109.5° |
| O11 | C44 | H442 | 110.4° | 109.5° |
| O11 | C44 | H443 | 110.4° | 109.4° |
| H441 | C44 | H442 | 110.5° | 109.5° |
| H441 | C44 | H443 | 110.5° | 109.4° |
| H442 | C44 | H443 | 99.8° | 109.4° |
| O17 | C51 | H511 | 112.9° | 109.4° |
| O17 | C51 | H512 | 112.9° | 109.5° |
| C51 | O17 | C50 | 112.2° | 120.0° |
| H511 | C51 | H512 | 97.5° | 109.4° |
| O17 | C50 | O23 | 122.8° | 120.0° |
| O17 | C50 | N2 | 112.4° | 120.0° |
| O23 | C50 | N2 | 124.7° | 120.0° |
| C50 | N2 | C49 | 117.0° | 120.0° |
| C50 | N2 | HN2 | 119.7° | 120.0° |
| C49 | N2 | HN2 | 122.3° | 120.0° |
| N2 | C49 | C47 | 122.2° | 109.5° |
| N2 | C49 | H491 | 107.7° | 109.5° |
| N2 | C49 | H492 | 107.7° | 109.5° |
| C47 | C49 | H491 | 107.7° | 109.5° |
| C47 | C49 | H492 | 107.7° | 109.5° |
| C49 | C47 | C46 | 115.3° | 120.1° |
| C49 | C47 | C48 | 124.9° | 120.0° |
| H491 | C49 | H492 | 102.1° | 109.4° |
| C46 | C47 | C48 | 119.8° | 119.9° |
| C47 | C46 | C45 | 120.3° | 120.1° |
| C47 | C46 | H46 | 120.1° | 119.9° |
| C47 | C48 | C38 | 119.3° | 120.0° |
| C47 | C48 | H48 | 120.2° | 120.0° |
| C45 | C46 | H46 | 119.6° | 120.0° |
| C46 | C45 | C39 | 120.2° | 120.0° |
| C46 | C45 | H45 | 120.0° | 120.0° |
| C39 | C45 | H45 | 119.8° | 120.0° |
| C45 | C39 | C38 | 119.4° | 120.0° |
| C45 | C39 | H39 | 120.2° | 120.0° |
| C38 | C39 | H39 | 120.4° | 120.1° |
| C39 | C38 | C48 | 120.9° | 120.0° |
| C39 | C38 | H38 | 119.4° | 120.0° |
| C48 | C38 | H38 | 119.7° | 120.0° |
| C38 | C48 | H48 | 120.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.4° | 178.7° |
| O1 | C1 | C2 | C3 | 114.4° | 139.4° |
| O1 | C1 | C2 | N1 | 4.8° | 100.7° |
| O1 | C1 | C2 | H2 | 124.3° | 20.3° |
| C1 | O1 | C25 | C24 | 147.7° | 176.4° |
| C1 | O1 | C25 | C26 | 91.3° | 64.1° |
| C1 | O1 | C25 | H25 | 28.4° | 56.2° |
| C25 | O1 | C1 | O2 | 6.3° | 8.8° |
| C25 | O1 | C1 | C2 | 173.1° | 169.9° |
| O1 | C25 | C24 | C23 | 175.1° | 176.4° |
| O1 | C25 | C24 | C40 | 62.4° | 60.9° |
| O1 | C25 | C24 | C26 | 117.6° | 118.4° |
| O1 | C25 | C24 | H25 | 122.6° | 119.7° |
| O1 | C25 | C24 | H24 | 57.6° | 55.5° |
| O1 | C25 | C26 | H25 | 122.6° | 120.2° |
| O1 | C25 | C26 | C41 | 54.6° | 59.9° |
| O1 | C25 | C26 | C27 | 125.3° | 120.2° |
| O2 | C1 | C2 | C3 | 65.0° | 39.3° |
| O2 | C1 | C2 | N1 | 175.8° | 80.6° |
| O2 | C1 | C2 | H2 | 56.3° | 158.4° |
| C1 | C2 | C3 | N1 | 122.6° | 122.1° |
| C1 | C2 | C3 | H2 | 117.9° | 119.4° |
| C1 | C2 | N1 | H2 | 117.8° | 121.3° |
| C1 | C2 | C3 | C4 | 79.2° | 179.9° |
| C1 | C2 | C3 | H31A | 46.0° | 60.8° |
| C1 | C2 | C3 | H32 | 155.6° | 60.0° |
| C1 | C2 | N1 | C6 | 66.4° | 177.8° |
| C1 | C2 | N1 | C7 | 105.1° | 3.3° |
| C3 | C2 | N1 | H2 | 121.3° | 118.5° |
| C2 | C3 | C4 | H31A | 125.2° | 119.2° |
| C2 | C3 | C4 | H32 | 125.2° | 119.8° |
| C2 | C3 | H31A | H32 | 116.2° | 120.5° |
| C2 | C3 | C4 | C5 | 51.0° | 62.2° |
| C2 | C3 | C4 | H41 | 74.3° | 178.1° |
| C2 | C3 | C4 | H42 | 176.2° | 57.7° |
| C3 | C2 | N1 | C6 | 54.5° | 57.5° |
| C3 | C2 | N1 | C7 | 133.9° | 123.5° |
| N1 | C2 | C3 | C4 | 43.4° | 58.0° |
| N1 | C2 | C3 | H31A | 168.6° | 61.3° |
| N1 | C2 | C3 | H32 | 81.8° | 177.9° |
| C2 | N1 | C6 | C5 | 69.8° | 56.4° |
| C2 | N1 | C6 | C7 | 171.6° | 179.0° |
| C2 | N1 | C6 | H61 | 55.5° | 175.3° |
| C2 | N1 | C6 | H62 | 165.0° | 63.5° |
| C2 | N1 | C7 | O3 | 1.1° | 11.7° |
| C2 | N1 | C7 | C8 | 178.6° | 166.2° |
| H2 | C2 | C3 | C4 | 163.0° | 60.5° |
| H2 | C2 | C3 | H31A | 71.8° | 179.7° |
| H2 | C2 | C3 | H32 | 37.7° | 59.5° |
| H2 | C2 | N1 | C6 | 175.8° | 61.0° |
| H2 | C2 | N1 | C7 | 12.7° | 118.0° |
| C4 | C3 | H31A | H32 | 116.1° | 120.8° |
| C3 | C4 | C5 | H41 | 125.3° | 119.6° |
| C3 | C4 | C5 | H42 | 125.3° | 119.9° |
| C3 | C4 | H41 | H42 | 117.7° | 120.2° |
| C3 | C4 | C5 | C6 | 61.6° | 61.5° |
| C3 | C4 | C5 | H51 | 173.1° | 58.1° |
| C3 | C4 | C5 | H52 | 63.6° | 178.2° |
| H31A | C3 | C4 | C5 | 176.2° | 57.0° |
| H31A | C3 | C4 | H41 | 51.0° | 62.7° |
| H31A | C3 | C4 | H42 | 58.5° | 177.0° |
| H32 | C3 | C4 | C5 | 74.2° | 178.0° |
| H32 | C3 | C4 | H41 | 160.5° | 58.2° |
| H32 | C3 | C4 | H42 | 51.0° | 62.1° |
| C5 | C4 | H41 | H42 | 117.6° | 120.4° |
| C4 | C5 | C6 | H51 | 125.3° | 119.7° |
| C4 | C5 | C6 | H52 | 125.3° | 120.3° |
| C4 | C5 | H51 | H52 | 120.0° | 120.1° |
| C4 | C5 | C6 | N1 | 68.7° | 56.1° |
| C4 | C5 | C6 | H61 | 56.6° | 176.4° |
| C4 | C5 | C6 | H62 | 166.0° | 63.6° |
| H41 | C4 | C5 | C6 | 63.6° | 178.8° |
| H41 | C4 | C5 | H51 | 61.6° | 61.5° |
| H41 | C4 | C5 | H52 | 171.1° | 58.5° |
| H42 | C4 | C5 | C6 | 173.0° | 58.3° |
| H42 | C4 | C5 | H51 | 47.8° | 178.0° |
| H42 | C4 | C5 | H52 | 61.7° | 62.0° |
| C6 | C5 | H51 | H52 | 119.9° | 120.2° |
| C5 | C6 | N1 | H61 | 125.3° | 119.0° |
| C5 | C6 | N1 | H62 | 125.3° | 119.9° |
| C5 | C6 | H61 | H62 | 119.7° | 120.0° |
| C5 | C6 | N1 | C7 | 118.7° | 124.7° |
| H51 | C5 | C6 | N1 | 166.0° | 63.6° |
| H51 | C5 | C6 | H61 | 68.7° | 56.8° |
| H51 | C5 | C6 | H62 | 40.8° | 176.7° |
| H52 | C5 | C6 | N1 | 56.6° | 176.3° |
| H52 | C5 | C6 | H61 | 178.1° | 63.3° |
| H52 | C5 | C6 | H62 | 68.7° | 56.6° |
| N1 | C6 | H61 | H62 | 119.7° | 121.0° |
| C6 | N1 | C7 | O3 | 169.9° | 169.4° |
| C6 | N1 | C7 | C8 | 10.4° | 12.7° |
| H61 | C6 | N1 | C7 | 116.0° | 5.7° |
| H62 | C6 | N1 | C7 | 6.6° | 115.5° |
| N1 | C7 | O3 | C8 | 179.7° | 178.0° |
| N1 | C7 | C8 | O4 | 84.2° | 12.5° |
| N1 | C7 | C8 | C9 | 95.0° | 168.4° |
| O3 | C7 | C8 | O4 | 95.4° | 165.4° |
| O3 | C7 | C8 | C9 | 85.4° | 13.7° |
| C7 | C8 | O4 | C9 | 179.3° | 179.1° |
| C7 | C8 | C9 | C10 | 27.8° | 148.9° |
| C7 | C8 | C9 | O5 | 92.9° | 90.5° |
| C7 | C8 | C9 | O6 | 149.4° | 29.4° |
| O4 | C8 | C9 | C10 | 152.9° | 32.0° |
| O4 | C8 | C9 | O5 | 86.3° | 88.6° |
| O4 | C8 | C9 | O6 | 31.4° | 151.4° |
| C8 | C9 | C10 | O5 | 113.7° | 119.1° |
| C8 | C9 | C10 | O6 | 124.0° | 119.5° |
| C8 | C9 | O5 | O6 | 118.4° | 119.4° |
| C8 | C9 | C10 | C11 | 159.7° | 179.5° |
| C8 | C9 | C10 | C34 | 78.8° | 61.7° |
| C8 | C9 | C10 | H10 | 39.2° | 59.3° |
| C8 | C9 | O5 | C13 | 178.5° | 175.7° |
| C8 | C9 | O6 | HO6 | 9.3° | 50.5° |
| C10 | C9 | O5 | O6 | 120.2° | 120.7° |
| C9 | C10 | C11 | C34 | 122.8° | 119.5° |
| C9 | C10 | C11 | H10 | 119.1° | 120.6° |
| C9 | C10 | C34 | H10 | 119.0° | 121.4° |
| C9 | C10 | C11 | C12 | 46.3° | 55.9° |
| C9 | C10 | C11 | H111 | 78.9° | 175.3° |
| C9 | C10 | C11 | H112 | 171.6° | 63.9° |
| C10 | C9 | O5 | C13 | 60.1° | 64.5° |
| C10 | C9 | O6 | HO6 | 115.8° | 69.2° |
| C9 | C10 | C34 | H341 | 179.9° | 178.7° |
| C9 | C10 | C34 | H342 | 54.8° | 58.6° |
| C9 | C10 | C34 | H343 | 54.7° | 61.4° |
| O5 | C9 | C10 | C11 | 46.0° | 60.3° |
| O5 | C9 | C10 | C34 | 167.4° | 179.1° |
| O5 | C9 | C10 | H10 | 74.6° | 59.8° |
| C9 | O5 | C13 | C12 | 64.2° | 64.2° |
| C9 | O5 | C13 | C14 | 172.0° | 177.1° |
| C9 | O5 | C13 | H13 | 53.8° | 57.5° |
| O5 | C9 | O6 | HO6 | 120.7° | 169.2° |
| O6 | C9 | C10 | C11 | 76.3° | 61.0° |
| O6 | C9 | C10 | C34 | 45.2° | 57.8° |
| O6 | C9 | C10 | H10 | 163.2° | 178.8° |
| O6 | C9 | O5 | C13 | 60.1° | 56.3° |
| C11 | C10 | C34 | H10 | 120.5° | 119.9° |
| C10 | C11 | C12 | H111 | 125.3° | 119.5° |
| C10 | C11 | C12 | H112 | 125.3° | 119.9° |
| C10 | C11 | H111 | H112 | 115.6° | 121.0° |
| C10 | C11 | C12 | C13 | 54.0° | 56.2° |
| C10 | C11 | C12 | O7 | 179.1° | 176.0° |
| C10 | C11 | C12 | H12 | 63.8° | 63.6° |
| C11 | C10 | C34 | H341 | 59.5° | 60.0° |
| C11 | C10 | C34 | H342 | 65.7° | 60.0° |
| C11 | C10 | C34 | H343 | 175.2° | 180.0° |
| C34 | C10 | C11 | C12 | 169.1° | 175.4° |
| C34 | C10 | C11 | H111 | 43.9° | 65.2° |
| C34 | C10 | C11 | H112 | 65.6° | 55.6° |
| C10 | C34 | H341 | H342 | 125.2° | 120.0° |
| C10 | C34 | H341 | H343 | 125.3° | 120.0° |
| C10 | C34 | H342 | H343 | 117.1° | 120.0° |
| H10 | C10 | C11 | C12 | 72.8° | 64.7° |
| H10 | C10 | C11 | H111 | 162.0° | 54.7° |
| H10 | C10 | C11 | H112 | 52.5° | 175.6° |
| H10 | C10 | C34 | H341 | 61.0° | 59.9° |
| H10 | C10 | C34 | H342 | 173.8° | 179.9° |
| H10 | C10 | C34 | H343 | 64.3° | 60.1° |
| C12 | C11 | H111 | H112 | 115.5° | 120.6° |
| C11 | C12 | C13 | O7 | 122.8° | 119.8° |
| C11 | C12 | C13 | H12 | 120.3° | 120.0° |
| C11 | C12 | O7 | H12 | 120.3° | 120.4° |
| C11 | C12 | C13 | O5 | 57.6° | 60.5° |
| C11 | C12 | C13 | C14 | 174.1° | 178.9° |
| C11 | C12 | C13 | H13 | 67.6° | 61.5° |
| C11 | C12 | O7 | C42 | 74.8° | 90.5° |
| H111 | C11 | C12 | C13 | 71.2° | 175.8° |
| H111 | C11 | C12 | O7 | 53.8° | 64.4° |
| H111 | C11 | C12 | H12 | 171.0° | 55.9° |
| H112 | C11 | C12 | C13 | 179.3° | 63.6° |
| H112 | C11 | C12 | O7 | 55.6° | 56.2° |
| H112 | C11 | C12 | H12 | 61.6° | 176.5° |
| C13 | C12 | O7 | H12 | 117.4° | 120.1° |
| C12 | C13 | O5 | C14 | 123.8° | 118.7° |
| C12 | C13 | O5 | H13 | 118.0° | 121.7° |
| C12 | C13 | C14 | H13 | 118.2° | 120.0° |
| C13 | C12 | O7 | C42 | 162.9° | 150.0° |
| C12 | C13 | C14 | O8 | 79.5° | 78.1° |
| C12 | C13 | C14 | C15 | 44.7° | 164.7° |
| C12 | C13 | C14 | H14 | 162.8° | 37.0° |
| O7 | C12 | C13 | O5 | 179.6° | 179.7° |
| O7 | C12 | C13 | C14 | 63.1° | 61.2° |
| O7 | C12 | C13 | H13 | 55.2° | 58.3° |
| C12 | O7 | C42 | H421 | 180.0° | 180.0° |
| C12 | O7 | C42 | H422 | 54.8° | 60.0° |
| C12 | O7 | C42 | H423 | 54.8° | 59.9° |
| H12 | C12 | C13 | O5 | 62.7° | 59.5° |
| H12 | C12 | C13 | C14 | 53.7° | 58.9° |
| H12 | C12 | C13 | H13 | 172.1° | 178.5° |
| H12 | C12 | O7 | C42 | 45.4° | 29.9° |
| O5 | C13 | C14 | H13 | 125.2° | 120.4° |
| O5 | C13 | C14 | O8 | 163.9° | 41.4° |
| O5 | C13 | C14 | C15 | 71.9° | 75.8° |
| O5 | C13 | C14 | H14 | 46.3° | 156.6° |
| C13 | C14 | O8 | C15 | 124.3° | 118.6° |
| C13 | C14 | O8 | H14 | 117.6° | 117.2° |
| C13 | C14 | C15 | H14 | 117.7° | 124.6° |
| C13 | C14 | O8 | C43 | 81.9° | 150.0° |
| C13 | C14 | C15 | C16 | 174.3° | 97.5° |
| C13 | C14 | C15 | H151 | 60.5° | 139.1° |
| C13 | C14 | C15 | H152 | 49.0° | 24.4° |
| H13 | C13 | C14 | O8 | 38.7° | 161.8° |
| H13 | C13 | C14 | C15 | 163.0° | 44.7° |
| H13 | C13 | C14 | H14 | 78.9° | 83.0° |
| H341 | C34 | H342 | H343 | 117.1° | 120.0° |
| O7 | C42 | H421 | H422 | 125.2° | 120.0° |
| O7 | C42 | H421 | H423 | 125.3° | 120.0° |
| O7 | C42 | H422 | H423 | 117.4° | 120.0° |
| H421 | C42 | H422 | H423 | 117.3° | 120.0° |
| O8 | C14 | C15 | H14 | 117.7° | 118.7° |
| C14 | O8 | C43 | H431 | 180.0° | 180.0° |
| C14 | O8 | C43 | H432 | 54.8° | 60.0° |
| C14 | O8 | C43 | H433 | 54.7° | 60.0° |
| O8 | C14 | C15 | C16 | 61.2° | 145.8° |
| O8 | C14 | C15 | H151 | 64.1° | 22.5° |
| O8 | C14 | C15 | H152 | 173.6° | 92.3° |
| C15 | C14 | O8 | C43 | 153.8° | 91.3° |
| C14 | C15 | C16 | H151 | 125.2° | 123.3° |
| C14 | C15 | C16 | H152 | 125.3° | 122.1° |
| C14 | C15 | H151 | H152 | 115.0° | 116.3° |
| C14 | C15 | C16 | C35 | 45.2° | 17.1° |
| C14 | C15 | C16 | C17 | 78.1° | 138.1° |
| C14 | C15 | C16 | H16 | 163.4° | 104.0° |
| H14 | C14 | O8 | C43 | 35.7° | 32.8° |
| H14 | C14 | C15 | C16 | 56.5° | 27.1° |
| H14 | C14 | C15 | H151 | 178.2° | 96.3° |
| H14 | C14 | C15 | H152 | 68.7° | 149.0° |
| O8 | C43 | H431 | H432 | 125.3° | 120.0° |
| O8 | C43 | H431 | H433 | 125.3° | 120.0° |
| O8 | C43 | H432 | H433 | 117.2° | 120.0° |
| H431 | C43 | H432 | H433 | 117.2° | 120.0° |
| C16 | C15 | H151 | H152 | 115.0° | 116.0° |
| C15 | C16 | C35 | C17 | 121.8° | 121.4° |
| C15 | C16 | C35 | H16 | 119.8° | 121.2° |
| C15 | C16 | C17 | H16 | 119.8° | 118.2° |
| C15 | C16 | C35 | H351 | 179.9° | 180.0° |
| C15 | C16 | C35 | H352 | 54.7° | 60.0° |
| C15 | C16 | C35 | H353 | 54.8° | 60.0° |
| C15 | C16 | C17 | C18 | 79.8° | 115.7° |
| C15 | C16 | C17 | H171 | 155.0° | 123.9° |
| C15 | C16 | C17 | H172 | 45.5° | 4.7° |
| H151 | C15 | C16 | C35 | 170.5° | 106.3° |
| H151 | C15 | C16 | C17 | 47.1° | 14.8° |
| H151 | C15 | C16 | H16 | 71.4° | 132.7° |
| H152 | C15 | C16 | C35 | 80.0° | 139.1° |
| H152 | C15 | C16 | C17 | 156.6° | 99.8° |
| H152 | C15 | C16 | H16 | 38.2° | 18.1° |
| C35 | C16 | C17 | H16 | 118.0° | 117.6° |
| C16 | C35 | H351 | H352 | 125.3° | 120.0° |
| C16 | C35 | H351 | H353 | 125.2° | 120.0° |
| C16 | C35 | H352 | H353 | 118.0° | 119.9° |
| C35 | C16 | C17 | C18 | 158.1° | 120.1° |
| C35 | C16 | C17 | H171 | 32.8° | 0.3° |
| C35 | C16 | C17 | H172 | 76.6° | 119.6° |
| C17 | C16 | C35 | H351 | 58.1° | 58.7° |
| C17 | C16 | C35 | H352 | 176.6° | 178.7° |
| C17 | C16 | C35 | H353 | 67.0° | 61.4° |
| C16 | C17 | C18 | H171 | 125.3° | 120.3° |
| C16 | C17 | C18 | H172 | 125.3° | 120.2° |
| C16 | C17 | H171 | H172 | 117.0° | 119.3° |
| C16 | C17 | C18 | C36 | 88.5° | 63.2° |
| C16 | C17 | C18 | C19 | 90.8° | 117.0° |
| H16 | C16 | C35 | H351 | 60.2° | 58.8° |
| H16 | C16 | C35 | H352 | 65.1° | 61.2° |
| H16 | C16 | C35 | H353 | 174.6° | 178.8° |
| H16 | C16 | C17 | C18 | 40.0° | 2.5° |
| H16 | C16 | C17 | H171 | 85.2° | 117.9° |
| H16 | C16 | C17 | H172 | 165.3° | 122.8° |
| H351 | C35 | H352 | H353 | 117.9° | 120.1° |
| C18 | C17 | H171 | H172 | 117.0° | 119.6° |
| C17 | C18 | C36 | C19 | 179.3° | 179.7° |
| C17 | C18 | C36 | H361 | 180.0° | 175.5° |
| C17 | C18 | C36 | H362 | 54.7° | 55.5° |
| C17 | C18 | C36 | H363 | 54.8° | 64.5° |
| C17 | C18 | C19 | C20 | 173.4° | 179.4° |
| C17 | C18 | C19 | H19 | 6.7° | 0.7° |
| H171 | C17 | C18 | C36 | 36.8° | 57.1° |
| H171 | C17 | C18 | C19 | 143.9° | 122.7° |
| H172 | C17 | C18 | C36 | 146.2° | 176.5° |
| H172 | C17 | C18 | C19 | 34.5° | 3.2° |
| C18 | C36 | H361 | H362 | 125.3° | 120.0° |
| C18 | C36 | H361 | H363 | 125.2° | 120.0° |
| C18 | C36 | H362 | H363 | 116.4° | 120.0° |
| C36 | C18 | C19 | C20 | 5.8° | 0.3° |
| C36 | C18 | C19 | H19 | 174.1° | 179.6° |
| C19 | C18 | C36 | H361 | 0.8° | 4.8° |
| C19 | C18 | C36 | H362 | 124.6° | 124.8° |
| C19 | C18 | C36 | H363 | 126.0° | 115.2° |
| C18 | C19 | C20 | H19 | 179.9° | 179.9° |
| C18 | C19 | C20 | C37 | 141.1° | 80.9° |
| C18 | C19 | C20 | C21 | 100.8° | 160.5° |
| C18 | C19 | C20 | H20 | 21.4° | 40.7° |
| H361 | C36 | H362 | H363 | 116.4° | 120.0° |
| C19 | C20 | C37 | C21 | 117.5° | 119.4° |
| C19 | C20 | C37 | H20 | 120.3° | 122.5° |
| C19 | C20 | C21 | H20 | 120.2° | 121.5° |
| C19 | C20 | C37 | C51 | 81.1° | 172.5° |
| C19 | C20 | C37 | H371 | 44.1° | 52.5° |
| C19 | C20 | C37 | H372 | 153.6° | 67.5° |
| C19 | C20 | C21 | O9 | 88.5° | 95.7° |
| C19 | C20 | C21 | C22 | 90.6° | 84.3° |
| H19 | C19 | C20 | C37 | 38.8° | 99.2° |
| H19 | C19 | C20 | C21 | 79.2° | 19.4° |
| H19 | C19 | C20 | H20 | 158.5° | 139.2° |
| C37 | C20 | C21 | H20 | 119.6° | 119.0° |
| C20 | C37 | C51 | H371 | 125.2° | 120.0° |
| C20 | C37 | C51 | H372 | 125.3° | 120.0° |
| C20 | C37 | H371 | H372 | 116.9° | 120.0° |
| C37 | C20 | C21 | O9 | 31.8° | 23.9° |
| C37 | C20 | C21 | C22 | 149.2° | 156.2° |
| C20 | C37 | C51 | O17 | 174.1° | 174.8° |
| C20 | C37 | C51 | H511 | 48.9° | 65.2° |
| C20 | C37 | C51 | H512 | 60.6° | 54.8° |
| C21 | C20 | C37 | C51 | 161.4° | 68.1° |
| C21 | C20 | C37 | H371 | 73.4° | 171.9° |
| C21 | C20 | C37 | H372 | 36.1° | 51.9° |
| C20 | C21 | O9 | C22 | 179.0° | 180.0° |
| C20 | C21 | C22 | C23 | 161.7° | 149.0° |
| C20 | C21 | C22 | H221 | 36.4° | 28.2° |
| C20 | C21 | C22 | H222 | 73.0° | 91.5° |
| H20 | C20 | C37 | C51 | 39.1° | 50.1° |
| H20 | C20 | C37 | H371 | 164.3° | 70.0° |
| H20 | C20 | C37 | H372 | 86.2° | 170.0° |
| H20 | C20 | C21 | O9 | 151.4° | 142.9° |
| H20 | C20 | C21 | C22 | 29.5° | 37.2° |
| C51 | C37 | H371 | H372 | 116.8° | 120.0° |
| C37 | C51 | O17 | H511 | 125.3° | 120.0° |
| C37 | C51 | O17 | H512 | 125.3° | 120.0° |
| C37 | C51 | H511 | H512 | 118.9° | 120.0° |
| C37 | C51 | O17 | C50 | 110.6° | 179.9° |
| H371 | C37 | C51 | O17 | 60.6° | 54.8° |
| H371 | C37 | C51 | H511 | 174.1° | 174.8° |
| H371 | C37 | C51 | H512 | 64.6° | 65.2° |
| H372 | C37 | C51 | O17 | 48.9° | 65.2° |
| H372 | C37 | C51 | H511 | 76.4° | 54.8° |
| H372 | C37 | C51 | H512 | 174.1° | 174.8° |
| O9 | C21 | C22 | C23 | 17.4° | 31.0° |
| O9 | C21 | C22 | H221 | 142.7° | 151.7° |
| O9 | C21 | C22 | H222 | 107.9° | 88.5° |
| C21 | C22 | C23 | H221 | 125.3° | 119.9° |
| C21 | C22 | C23 | H222 | 125.2° | 119.1° |
| C21 | C22 | H221 | H222 | 116.4° | 119.3° |
| C21 | C22 | C23 | O10 | 166.6° | 103.9° |
| C21 | C22 | C23 | C24 | 77.1° | 131.3° |
| C21 | C22 | C23 | H23 | 41.6° | 12.8° |
| C23 | C22 | H221 | H222 | 116.5° | 120.9° |
| C22 | C23 | O10 | C24 | 121.5° | 125.4° |
| C22 | C23 | O10 | H23 | 120.2° | 117.0° |
| C22 | C23 | C24 | H23 | 120.8° | 118.5° |
| C22 | C23 | O10 | HO0 | 150.5° | 60.0° |
| C22 | C23 | C24 | C40 | 68.7° | 77.4° |
| C22 | C23 | C24 | C25 | 174.5° | 44.9° |
| C22 | C23 | C24 | H24 | 51.4° | 165.2° |
| H221 | C22 | C23 | O10 | 68.2° | 136.1° |
| H221 | C22 | C23 | C24 | 48.2° | 11.4° |
| H221 | C22 | C23 | H23 | 166.8° | 107.2° |
| H222 | C22 | C23 | O10 | 41.3° | 15.2° |
| H222 | C22 | C23 | C24 | 157.7° | 109.6° |
| H222 | C22 | C23 | H23 | 83.7° | 131.9° |
| O10 | C23 | C24 | H23 | 125.2° | 117.2° |
| O10 | C23 | C24 | C40 | 45.4° | 158.3° |
| O10 | C23 | C24 | C25 | 71.5° | 79.4° |
| O10 | C23 | C24 | H24 | 165.5° | 40.9° |
| C24 | C23 | O10 | HO0 | 88.0° | 174.6° |
| C23 | C24 | C40 | C25 | 119.5° | 125.1° |
| C23 | C24 | C40 | H24 | 117.5° | 118.2° |
| C23 | C24 | C25 | H24 | 117.5° | 120.9° |
| C23 | C24 | C40 | H401 | 179.9° | 60.0° |
| C23 | C24 | C40 | H402 | 54.7° | 60.0° |
| C23 | C24 | C40 | H403 | 54.7° | 180.0° |
| C23 | C24 | C25 | C26 | 57.5° | 58.0° |
| C23 | C24 | C25 | H25 | 62.3° | 63.9° |
| H23 | C23 | O10 | HO0 | 30.3° | 57.0° |
| H23 | C23 | C24 | C40 | 170.6° | 41.1° |
| H23 | C23 | C24 | C25 | 53.7° | 163.4° |
| H23 | C23 | C24 | H24 | 69.3° | 76.3° |
| C40 | C24 | C25 | H24 | 120.1° | 116.5° |
| C24 | C40 | H401 | H402 | 125.2° | 120.0° |
| C24 | C40 | H401 | H403 | 125.3° | 120.0° |
| C24 | C40 | H402 | H403 | 116.5° | 120.0° |
| C40 | C24 | C25 | C26 | 180.0° | 179.4° |
| C40 | C24 | C25 | H25 | 60.2° | 58.7° |
| C25 | C24 | C40 | H401 | 60.6° | 174.9° |
| C25 | C24 | C40 | H402 | 174.2° | 65.1° |
| C25 | C24 | C40 | H403 | 64.8° | 54.9° |
| C24 | C25 | C26 | H25 | 119.4° | 122.2° |
| C24 | C25 | C26 | C41 | 63.4° | 57.8° |
| C24 | C25 | C26 | C27 | 116.7° | 122.2° |
| H24 | C24 | C40 | H401 | 62.4° | 58.2° |
| H24 | C24 | C40 | H402 | 62.8° | 178.3° |
| H24 | C24 | C40 | H403 | 172.2° | 61.8° |
| H24 | C24 | C25 | C26 | 60.0° | 62.9° |
| H24 | C24 | C25 | H25 | 179.8° | 175.2° |
| H401 | C40 | H402 | H403 | 116.5° | 120.0° |
| C25 | C26 | C41 | C27 | 179.9° | 180.0° |
| C25 | C26 | C41 | H411 | 179.9° | 173.9° |
| C25 | C26 | C41 | H412 | 54.7° | 53.9° |
| C25 | C26 | C41 | H413 | 54.7° | 66.1° |
| C25 | C26 | C27 | C28 | 179.5° | 171.3° |
| C25 | C26 | C27 | H27 | 0.5° | 8.6° |
| H25 | C25 | C26 | C41 | 177.2° | 180.0° |
| H25 | C25 | C26 | C27 | 2.7° | 0.0° |
| C26 | C41 | H411 | H412 | 125.2° | 120.0° |
| C26 | C41 | H411 | H413 | 125.4° | 120.1° |
| C26 | C41 | H412 | H413 | 114.5° | 120.1° |
| C41 | C26 | C27 | C28 | 0.6° | 8.7° |
| C41 | C26 | C27 | H27 | 179.4° | 171.4° |
| C27 | C26 | C41 | H411 | 0.2° | 6.1° |
| C27 | C26 | C41 | H412 | 125.4° | 126.0° |
| C27 | C26 | C41 | H413 | 125.2° | 113.9° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 130.1° | 127.4° |
| C26 | C27 | C28 | C33 | 110.5° | 112.7° |
| C26 | C27 | C28 | H28 | 10.4° | 7.3° |
| H411 | C41 | H412 | H413 | 114.5° | 119.9° |
| C27 | C28 | C29 | C33 | 117.5° | 119.9° |
| C27 | C28 | C29 | H28 | 121.5° | 120.1° |
| C27 | C28 | C33 | H28 | 121.4° | 120.0° |
| C27 | C28 | C29 | C30 | 174.4° | 180.0° |
| C27 | C28 | C29 | H291 | 60.3° | 59.9° |
| C27 | C28 | C29 | H292 | 49.2° | 60.0° |
| C27 | C28 | C33 | C32 | 171.6° | 180.0° |
| C27 | C28 | C33 | H331 | 46.3° | 60.0° |
| C27 | C28 | C33 | H332 | 63.2° | 60.0° |
| H27 | C27 | C28 | C29 | 49.9° | 52.5° |
| H27 | C27 | C28 | C33 | 69.5° | 67.5° |
| H27 | C27 | C28 | H28 | 169.6° | 172.6° |
| C29 | C28 | C33 | H28 | 119.7° | 120.0° |
| C28 | C29 | C30 | H291 | 125.2° | 120.1° |
| C28 | C29 | C30 | H292 | 125.2° | 120.0° |
| C28 | C29 | H291 | H292 | 116.8° | 119.9° |
| C28 | C29 | C30 | C31 | 58.6° | 60.0° |
| C28 | C29 | C30 | O11 | 177.9° | 180.0° |
| C28 | C29 | C30 | H30 | 62.5° | 59.9° |
| C29 | C28 | C33 | C32 | 52.7° | 60.0° |
| C29 | C28 | C33 | H331 | 72.6° | 60.0° |
| C29 | C28 | C33 | H332 | 177.9° | 180.0° |
| C33 | C28 | C29 | C30 | 56.9° | 60.0° |
| C33 | C28 | C29 | H291 | 177.8° | 60.0° |
| C33 | C28 | C29 | H292 | 68.3° | 180.0° |
| C28 | C33 | C32 | C31 | 53.6° | 60.0° |
| C28 | C33 | C32 | H331 | 125.3° | 120.0° |
| C28 | C33 | C32 | H332 | 125.2° | 120.0° |
| C28 | C33 | C32 | H321 | 71.7° | 180.0° |
| C28 | C33 | C32 | H322 | 178.9° | 60.0° |
| C28 | C33 | H331 | H332 | 117.4° | 120.0° |
| H28 | C28 | C29 | C30 | 64.1° | 59.9° |
| H28 | C28 | C29 | H291 | 61.2° | 180.0° |
| H28 | C28 | C29 | H292 | 170.7° | 60.1° |
| H28 | C28 | C33 | C32 | 67.0° | 60.0° |
| H28 | C28 | C33 | H331 | 167.7° | 180.0° |
| H28 | C28 | C33 | H332 | 58.2° | 60.0° |
| C30 | C29 | H291 | H292 | 116.8° | 120.0° |
| C29 | C30 | C31 | O11 | 127.4° | 120.0° |
| C29 | C30 | C31 | H30 | 116.6° | 120.0° |
| C29 | C30 | O11 | H30 | 115.9° | 120.1° |
| C29 | C30 | C31 | C32 | 57.1° | 60.0° |
| C29 | C30 | C31 | O12 | 176.5° | 180.0° |
| C29 | C30 | C31 | H31 | 62.3° | 60.0° |
| C29 | C30 | O11 | C44 | 81.3° | 150.1° |
| H291 | C29 | C30 | C31 | 176.2° | 60.1° |
| H291 | C29 | C30 | O11 | 52.7° | 59.9° |
| H291 | C29 | C30 | H30 | 62.7° | 180.0° |
| H292 | C29 | C30 | C31 | 66.6° | 180.0° |
| H292 | C29 | C30 | O11 | 56.9° | 60.0° |
| H292 | C29 | C30 | H30 | 172.3° | 60.1° |
| C31 | C30 | O11 | H30 | 121.1° | 120.0° |
| C30 | C31 | C32 | O12 | 119.1° | 120.0° |
| C30 | C31 | C32 | H31 | 119.7° | 120.0° |
| C30 | C31 | O12 | H31 | 119.8° | 120.0° |
| C30 | C31 | C32 | C33 | 56.1° | 60.0° |
| C30 | C31 | C32 | H321 | 69.2° | 180.0° |
| C30 | C31 | C32 | H322 | 178.6° | 60.0° |
| C31 | C30 | O11 | C44 | 155.7° | 90.0° |
| C30 | C31 | O12 | HO2 | 49.7° | 180.0° |
| O11 | C30 | C31 | C32 | 175.4° | 180.0° |
| O11 | C30 | C31 | O12 | 56.1° | 60.0° |
| O11 | C30 | C31 | H31 | 65.1° | 60.0° |
| C30 | O11 | C44 | H441 | 180.0° | 179.9° |
| C30 | O11 | C44 | H442 | 54.7° | 60.0° |
| C30 | O11 | C44 | H443 | 54.7° | 60.0° |
| H30 | C30 | C31 | C32 | 59.4° | 60.0° |
| H30 | C30 | C31 | O12 | 59.9° | 60.0° |
| H30 | C30 | C31 | H31 | 178.9° | 180.0° |
| H30 | C30 | O11 | C44 | 34.6° | 30.0° |
| C32 | C31 | O12 | H31 | 119.4° | 120.0° |
| C31 | C32 | C33 | H321 | 125.3° | 120.0° |
| C31 | C32 | C33 | H322 | 125.3° | 120.0° |
| C31 | C32 | H321 | H322 | 117.1° | 120.0° |
| C31 | C32 | C33 | H331 | 71.7° | 60.0° |
| C31 | C32 | C33 | H332 | 178.9° | 179.9° |
| C32 | C31 | O12 | HO2 | 170.5° | 60.0° |
| O12 | C31 | C32 | C33 | 175.2° | 180.0° |
| O12 | C31 | C32 | H321 | 49.9° | 60.0° |
| O12 | C31 | C32 | H322 | 59.5° | 60.0° |
| H31 | C31 | C32 | C33 | 63.6° | 60.0° |
| H31 | C31 | C32 | H321 | 171.1° | 60.0° |
| H31 | C31 | C32 | H322 | 61.6° | 180.0° |
| H31 | C31 | O12 | HO2 | 70.1° | 60.0° |
| C33 | C32 | H321 | H322 | 117.0° | 120.0° |
| C32 | C33 | H331 | H332 | 117.4° | 120.0° |
| H321 | C32 | C33 | H331 | 163.0° | 60.0° |
| H321 | C32 | C33 | H332 | 53.5° | 59.9° |
| H322 | C32 | C33 | H331 | 53.6° | 180.0° |
| H322 | C32 | C33 | H332 | 55.8° | 60.1° |
| O11 | C44 | H441 | H442 | 125.3° | 120.1° |
| O11 | C44 | H441 | H443 | 125.3° | 119.9° |
| O11 | C44 | H442 | H443 | 116.3° | 120.0° |
| H441 | C44 | H442 | H443 | 116.3° | 120.0° |
| O17 | C51 | H511 | H512 | 118.8° | 120.0° |
| C51 | O17 | C50 | O23 | 8.7° | 0.1° |
| C51 | O17 | C50 | N2 | 172.6° | 180.0° |
| H511 | C51 | O17 | C50 | 14.7° | 59.9° |
| H512 | C51 | O17 | C50 | 124.1° | 60.0° |
| O17 | C50 | O23 | N2 | 178.6° | 179.9° |
| O17 | C50 | N2 | C49 | 172.6° | 179.9° |
| O17 | C50 | N2 | HN2 | 4.0° | 0.0° |
| O23 | C50 | N2 | C49 | 8.7° | 0.0° |
| O23 | C50 | N2 | HN2 | 177.3° | 179.9° |
| C50 | N2 | C49 | HN2 | 168.3° | 179.9° |
| C50 | N2 | C49 | C47 | 155.3° | 180.0° |
| C50 | N2 | C49 | H491 | 30.0° | 60.0° |
| C50 | N2 | C49 | H492 | 79.4° | 60.0° |
| N2 | C49 | C47 | H491 | 125.3° | 120.0° |
| N2 | C49 | C47 | H492 | 125.2° | 120.0° |
| N2 | C49 | H491 | H492 | 113.2° | 120.0° |
| N2 | C49 | C47 | C46 | 41.0° | 90.0° |
| N2 | C49 | C47 | C48 | 137.9° | 90.3° |
| HN2 | N2 | C49 | C47 | 36.4° | 0.1° |
| HN2 | N2 | C49 | H491 | 161.7° | 120.1° |
| HN2 | N2 | C49 | H492 | 88.9° | 119.9° |
| C47 | C49 | H491 | H492 | 113.2° | 120.0° |
| C49 | C47 | C46 | C48 | 179.0° | 179.7° |
| C49 | C47 | C46 | C45 | 179.4° | 180.0° |
| C49 | C47 | C46 | H46 | 0.6° | 0.1° |
| C49 | C47 | C48 | C38 | 179.3° | 179.8° |
| C49 | C47 | C48 | H48 | 0.6° | 0.2° |
| H491 | C49 | C47 | C46 | 84.3° | 30.0° |
| H491 | C49 | C47 | C48 | 96.8° | 149.7° |
| H492 | C49 | C47 | C46 | 166.2° | 150.0° |
| H492 | C49 | C47 | C48 | 12.7° | 29.7° |
| C47 | C46 | C45 | H46 | 180.0° | 180.0° |
| C47 | C46 | C45 | C39 | 0.4° | 0.1° |
| C47 | C46 | C45 | H45 | 179.6° | 179.9° |
| C46 | C47 | C48 | C38 | 0.4° | 0.5° |
| C46 | C47 | C48 | H48 | 179.5° | 179.9° |
| C48 | C47 | C46 | C45 | 0.4° | 0.3° |
| C48 | C47 | C46 | H46 | 179.6° | 179.7° |
| C47 | C48 | C38 | C39 | 0.5° | 0.4° |
| C47 | C48 | C38 | H48 | 180.0° | 179.6° |
| C47 | C48 | C38 | H38 | 179.5° | 179.7° |
| C46 | C45 | C39 | H45 | 180.0° | 179.8° |
| C46 | C45 | C39 | C38 | 0.5° | 0.2° |
| C46 | C45 | C39 | H39 | 179.5° | 179.9° |
| H46 | C46 | C45 | C39 | 179.5° | 179.9° |
| H46 | C46 | C45 | H45 | 0.4° | 0.1° |
| C45 | C39 | C38 | H39 | 180.0° | 179.9° |
| C45 | C39 | C38 | C48 | 0.6° | 0.1° |
| C45 | C39 | C38 | H38 | 179.4° | 180.0° |
| H45 | C45 | C39 | C38 | 179.5° | 180.0° |
| H45 | C45 | C39 | H39 | 0.5° | 0.1° |
| C39 | C38 | C48 | H38 | 180.0° | 179.9° |
| C39 | C38 | C48 | H48 | 179.4° | 180.0° |
| H39 | C39 | C38 | C48 | 179.4° | 179.8° |
| H39 | C39 | C38 | H38 | 0.6° | 0.1° |
| H38 | C38 | C48 | H48 | 0.6° | 0.1° |
