CIS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.12Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C5 | C4 | sing | 1.51Å | 1.39Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C4 | C3 | doub | 1.31Å | 1.39Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C | O | sing | 1.43Å | 1.41Å | |
| C | H1A | sing | 1.09Å | 1.11Å | |
| C | H2A | sing | 1.09Å | 1.11Å | |
| O | C43 | sing | 1.43Å | 1.42Å | |
| C43 | C44 | sing | 1.53Å | 1.55Å | |
| C43 | O6 | sing | 1.43Å | 1.47Å | |
| C43 | H43 | sing | 1.09Å | 1.11Å | |
| C44 | O3 | sing | 1.43Å | 1.45Å | |
| C44 | C45 | sing | 1.53Å | 1.56Å | |
| C44 | H44 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O6 | C47 | sing | 1.43Å | 1.46Å | |
| C47 | C48 | sing | 1.53Å | 1.56Å | |
| C47 | C46 | sing | 1.53Å | 1.55Å | |
| C47 | H47 | sing | 1.09Å | 1.11Å | |
| C48 | O7 | sing | 1.43Å | 1.45Å | |
| C48 | H481 | sing | 1.09Å | 1.11Å | |
| C48 | H482 | sing | 1.09Å | 1.12Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C46 | O5 | sing | 1.43Å | 1.45Å | |
| C46 | C45 | sing | 1.53Å | 1.56Å | |
| C46 | H46 | sing | 1.09Å | 1.11Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C45 | O4 | sing | 1.43Å | 1.47Å | |
| C45 | H45 | sing | 1.09Å | 1.11Å | |
| O4 | S | sing | 1.52Å | 1.48Å | |
| S | O10 | sing | 1.52Å | 1.47Å | |
| S | O9 | doub | 1.42Å | 1.52Å | |
| S | O8 | doub | 1.42Å | 1.51Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| N | C18 | sing | 1.35Å | 1.34Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| C18 | O2 | doub | 1.21Å | 1.23Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C26 | C27 | sing | 1.53Å | 1.57Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.12Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | H281 | sing | 1.09Å | 1.12Å | |
| C28 | H282 | sing | 1.09Å | 1.11Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.11Å | |
| C30 | C31 | sing | 1.53Å | 1.55Å | |
| C30 | H301 | sing | 1.09Å | 1.12Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| C31 | C32 | sing | 1.51Å | 1.40Å | |
| C31 | H311 | sing | 1.09Å | 1.12Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C32 | C33 | doub | 1.31Å | 1.40Å | |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | C34 | sing | 1.51Å | 1.40Å | |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C34 | C35 | sing | 1.53Å | 1.51Å | |
| C34 | H341 | sing | 1.09Å | 1.12Å | |
| C34 | H342 | sing | 1.09Å | 1.12Å | |
| C35 | C36 | sing | 1.53Å | 1.53Å | |
| C35 | H351 | sing | 1.09Å | 1.12Å | |
| C35 | H352 | sing | 1.09Å | 1.11Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C36 | H361 | sing | 1.09Å | 1.11Å | |
| C36 | H362 | sing | 1.09Å | 1.11Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C38 | H381 | sing | 1.09Å | 1.12Å | |
| C38 | H382 | sing | 1.09Å | 1.12Å | |
| C39 | C40 | sing | 1.53Å | 1.55Å | |
| C39 | H391 | sing | 1.09Å | 1.11Å | |
| C39 | H392 | sing | 1.09Å | 1.11Å | |
| 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 | 1.12Å | |
| C41 | H412 | sing | 1.09Å | 1.11Å | |
| C41 | H413 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | H171 | 111.6° | 109.5° |
| C16 | C17 | H172 | 111.2° | 109.5° |
| C16 | C17 | H173 | 111.6° | 109.5° |
| C17 | C16 | C15 | 111.2° | 109.4° |
| C17 | C16 | H161 | 111.6° | 109.5° |
| C17 | C16 | H162 | 111.6° | 109.5° |
| H171 | C17 | H172 | 111.6° | 109.5° |
| H171 | C17 | H173 | 98.8° | 109.5° |
| H172 | C17 | H173 | 111.6° | 109.5° |
| C15 | C16 | H161 | 111.6° | 109.4° |
| C15 | C16 | H162 | 111.6° | 109.5° |
| C16 | C15 | C14 | 113.4° | 109.4° |
| C16 | C15 | H151 | 110.8° | 109.4° |
| C16 | C15 | H152 | 110.8° | 109.4° |
| H161 | C16 | H162 | 98.8° | 109.5° |
| C14 | C15 | H151 | 110.8° | 109.5° |
| C14 | C15 | H152 | 110.8° | 109.5° |
| C15 | C14 | C13 | 110.5° | 109.4° |
| C15 | C14 | H141 | 111.8° | 109.5° |
| C15 | C14 | H142 | 111.8° | 109.5° |
| H151 | C15 | H152 | 99.5° | 109.5° |
| C13 | C14 | H141 | 111.8° | 109.4° |
| C13 | C14 | H142 | 111.8° | 109.5° |
| C14 | C13 | C12 | 113.1° | 109.4° |
| C14 | C13 | H131 | 110.9° | 109.5° |
| C14 | C13 | H132 | 110.8° | 109.5° |
| H141 | C14 | H142 | 98.6° | 109.5° |
| C12 | C13 | H131 | 110.8° | 109.5° |
| C12 | C13 | H132 | 110.9° | 109.5° |
| C13 | C12 | C11 | 106.8° | 109.4° |
| C13 | C12 | H121 | 113.2° | 109.5° |
| C13 | C12 | H122 | 113.2° | 109.5° |
| H131 | C13 | H132 | 99.5° | 109.4° |
| C11 | C12 | H121 | 113.2° | 109.5° |
| C11 | C12 | H122 | 113.2° | 109.5° |
| C12 | C11 | C10 | 115.5° | 109.5° |
| C12 | C11 | H111 | 110.0° | 109.5° |
| C12 | C11 | H112 | 110.0° | 109.5° |
| H121 | C12 | H122 | 97.2° | 109.5° |
| C10 | C11 | H111 | 110.0° | 109.5° |
| C10 | C11 | H112 | 110.0° | 109.5° |
| C11 | C10 | C9 | 110.5° | 109.5° |
| C11 | C10 | H101 | 111.8° | 109.5° |
| C11 | C10 | H102 | 111.8° | 109.5° |
| H111 | C11 | H112 | 100.3° | 109.4° |
| C9 | C10 | H101 | 111.8° | 109.5° |
| C9 | C10 | H102 | 111.8° | 109.5° |
| C10 | C9 | C8 | 113.0° | 109.5° |
| C10 | C9 | H91 | 110.9° | 109.5° |
| C10 | C9 | H92 | 110.9° | 109.5° |
| H101 | C10 | H102 | 98.6° | 109.4° |
| C8 | C9 | H91 | 110.9° | 109.5° |
| C8 | C9 | H92 | 110.9° | 109.5° |
| C9 | C8 | C7 | 110.8° | 109.5° |
| C9 | C8 | H81 | 111.7° | 109.5° |
| C9 | C8 | H82 | 111.7° | 109.5° |
| H91 | C9 | H92 | 99.4° | 109.4° |
| C7 | C8 | H81 | 111.7° | 109.5° |
| C7 | C8 | H82 | 111.7° | 109.5° |
| C8 | C7 | C6 | 110.8° | 109.5° |
| C8 | C7 | H71 | 111.7° | 109.5° |
| C8 | C7 | H72 | 111.7° | 109.5° |
| H81 | C8 | H82 | 98.7° | 109.4° |
| C6 | C7 | H71 | 111.7° | 109.5° |
| C6 | C7 | H72 | 111.7° | 109.5° |
| C7 | C6 | C5 | 106.8° | 109.5° |
| C7 | C6 | H61 | 113.2° | 109.5° |
| C7 | C6 | H62 | 113.2° | 109.5° |
| H71 | C7 | H72 | 98.6° | 109.4° |
| C5 | C6 | H61 | 113.2° | 109.5° |
| C5 | C6 | H62 | 113.2° | 109.5° |
| C6 | C5 | C4 | 114.6° | 109.5° |
| C6 | C5 | H51 | 110.4° | 109.4° |
| C6 | C5 | H52 | 110.3° | 109.4° |
| H61 | C6 | H62 | 97.2° | 109.4° |
| C4 | C5 | H51 | 110.3° | 109.5° |
| C4 | C5 | H52 | 110.4° | 109.5° |
| C5 | C4 | C3 | 118.4° | 120.0° |
| C5 | C4 | H4 | 120.7° | 120.0° |
| H51 | C5 | H52 | 99.9° | 109.4° |
| C3 | C4 | H4 | 120.9° | 120.0° |
| C4 | C3 | C2 | 119.0° | 120.0° |
| C4 | C3 | H3 | 116.3° | 120.0° |
| C2 | C3 | H3 | 124.7° | 120.0° |
| C3 | C2 | O1 | 108.1° | 109.5° |
| C3 | C2 | C1 | 112.1° | 109.5° |
| C3 | C2 | H2 | 108.1° | 109.5° |
| O1 | C2 | C1 | 107.9° | 109.5° |
| O1 | C2 | H2 | 112.3° | 109.4° |
| C2 | O1 | HO1 | 108.1° | 106.8° |
| C1 | C2 | H2 | 108.3° | 109.5° |
| C2 | C1 | C | 111.9° | 109.5° |
| C2 | C1 | N | 109.0° | 109.5° |
| C2 | C1 | H1 | 108.1° | 109.5° |
| C | C1 | N | 109.5° | 109.4° |
| C | C1 | H1 | 107.7° | 109.5° |
| C1 | C | O | 105.8° | 109.5° |
| C1 | C | H1A | 113.6° | 109.4° |
| C1 | C | H2A | 113.6° | 109.5° |
| N | C1 | H1 | 110.6° | 109.4° |
| C1 | N | C18 | 120.5° | 120.0° |
| C1 | N | HN | 124.1° | 120.0° |
| O | C | H1A | 113.6° | 109.5° |
| O | C | H2A | 113.6° | 109.5° |
| C | O | C43 | 104.2° | 106.8° |
| H1A | C | H2A | 96.9° | 109.5° |
| O | C43 | C44 | 114.6° | 109.4° |
| O | C43 | O6 | 105.4° | 109.4° |
| O | C43 | H43 | 110.8° | 109.4° |
| C44 | C43 | O6 | 114.6° | 109.8° |
| C44 | C43 | H43 | 100.7° | 109.4° |
| C43 | C44 | O3 | 108.8° | 109.5° |
| C43 | C44 | C45 | 109.4° | 109.0° |
| C43 | C44 | H44 | 110.7° | 109.6° |
| O6 | C43 | H43 | 110.8° | 109.4° |
| C43 | O6 | C47 | 113.1° | 107.6° |
| O3 | C44 | C45 | 111.6° | 109.6° |
| O3 | C44 | H44 | 108.4° | 109.5° |
| C44 | O3 | HO3 | 108.8° | 106.8° |
| C45 | C44 | H44 | 107.9° | 109.6° |
| C44 | C45 | C46 | 109.7° | 108.6° |
| C44 | C45 | O4 | 112.3° | 109.7° |
| C44 | C45 | H45 | 108.2° | 109.7° |
| O6 | C47 | C48 | 109.1° | 109.4° |
| O6 | C47 | C46 | 105.1° | 109.8° |
| O6 | C47 | H47 | 114.8° | 109.4° |
| C48 | C47 | C46 | 115.4° | 109.4° |
| C48 | C47 | H47 | 104.4° | 109.4° |
| C47 | C48 | O7 | 111.0° | 109.5° |
| C47 | C48 | H481 | 111.6° | 109.4° |
| C47 | C48 | H482 | 111.7° | 109.5° |
| C46 | C47 | H47 | 108.4° | 109.4° |
| C47 | C46 | O5 | 108.7° | 109.5° |
| C47 | C46 | C45 | 110.4° | 109.0° |
| C47 | C46 | H46 | 109.7° | 109.5° |
| O7 | C48 | H481 | 111.6° | 109.5° |
| O7 | C48 | H482 | 111.7° | 109.5° |
| C48 | O7 | HO7 | 111.0° | 106.8° |
| H481 | C48 | H482 | 98.7° | 109.5° |
| O5 | C46 | C45 | 110.5° | 109.6° |
| O5 | C46 | H46 | 109.6° | 109.6° |
| C46 | O5 | HO5 | 108.7° | 106.8° |
| C45 | C46 | H46 | 107.9° | 109.6° |
| C46 | C45 | O4 | 111.7° | 109.6° |
| C46 | C45 | H45 | 108.8° | 109.6° |
| O4 | C45 | H45 | 105.9° | 109.6° |
| C45 | O4 | S | 119.6° | 106.8° |
| O4 | S | O10 | 109.7° | 107.4° |
| O4 | S | O9 | 108.2° | 105.8° |
| O4 | S | O8 | 112.0° | 105.8° |
| O10 | S | O9 | 112.1° | 105.7° |
| O10 | S | O8 | 108.3° | 105.8° |
| S | O10 | H10 | 109.7° | 106.8° |
| O9 | S | O8 | 106.6° | 125.3° |
| C18 | N | HN | 115.4° | 120.1° |
| N | C18 | O2 | 123.9° | 120.1° |
| N | C18 | C19 | 114.8° | 119.9° |
| O2 | C18 | C19 | 121.3° | 120.0° |
| C18 | C19 | C20 | 110.9° | 109.5° |
| C18 | C19 | H191 | 111.7° | 109.5° |
| C18 | C19 | H192 | 111.7° | 109.5° |
| C20 | C19 | H191 | 111.7° | 109.5° |
| C20 | C19 | H192 | 111.7° | 109.4° |
| C19 | C20 | C21 | 112.0° | 109.5° |
| C19 | C20 | H201 | 111.3° | 109.5° |
| C19 | C20 | H202 | 111.3° | 109.5° |
| H191 | C19 | H192 | 98.7° | 109.5° |
| C21 | C20 | H201 | 111.3° | 109.5° |
| C21 | C20 | H202 | 111.3° | 109.5° |
| C20 | C21 | C22 | 108.1° | 109.5° |
| C20 | C21 | H211 | 112.7° | 109.5° |
| C20 | C21 | H212 | 112.7° | 109.5° |
| H201 | C20 | H202 | 99.1° | 109.4° |
| C22 | C21 | H211 | 112.7° | 109.5° |
| C22 | C21 | H212 | 112.7° | 109.4° |
| C21 | C22 | C23 | 114.5° | 109.5° |
| C21 | C22 | H221 | 110.4° | 109.5° |
| C21 | C22 | H222 | 110.4° | 109.4° |
| H211 | C21 | H212 | 97.7° | 109.5° |
| C23 | C22 | H221 | 110.4° | 109.5° |
| C23 | C22 | H222 | 110.4° | 109.5° |
| C22 | C23 | C24 | 110.1° | 109.5° |
| C22 | C23 | H231 | 112.0° | 109.5° |
| C22 | C23 | H232 | 112.0° | 109.5° |
| H221 | C22 | H222 | 99.9° | 109.4° |
| C24 | C23 | H231 | 112.0° | 109.5° |
| C24 | C23 | H232 | 112.0° | 109.5° |
| C23 | C24 | C25 | 110.8° | 109.5° |
| C23 | C24 | H241 | 111.7° | 109.5° |
| C23 | C24 | H242 | 111.7° | 109.4° |
| H231 | C23 | H232 | 98.4° | 109.5° |
| C25 | C24 | H241 | 111.7° | 109.5° |
| C25 | C24 | H242 | 111.7° | 109.5° |
| C24 | C25 | C26 | 114.0° | 109.5° |
| C24 | C25 | H251 | 110.5° | 109.5° |
| C24 | C25 | H252 | 110.5° | 109.4° |
| H241 | C24 | H242 | 98.7° | 109.4° |
| C26 | C25 | H251 | 110.5° | 109.5° |
| C26 | C25 | H252 | 110.5° | 109.5° |
| C25 | C26 | C27 | 113.4° | 109.5° |
| C25 | C26 | H261 | 110.8° | 109.5° |
| C25 | C26 | H262 | 110.8° | 109.5° |
| H251 | C25 | H252 | 99.8° | 109.5° |
| C27 | C26 | H261 | 110.7° | 109.5° |
| C27 | C26 | H262 | 110.8° | 109.5° |
| C26 | C27 | C28 | 111.7° | 109.4° |
| C26 | C27 | H271 | 111.4° | 109.5° |
| C26 | C27 | H272 | 111.4° | 109.5° |
| H261 | C26 | H262 | 99.6° | 109.4° |
| C28 | C27 | H271 | 111.4° | 109.5° |
| C28 | C27 | H272 | 111.4° | 109.5° |
| C27 | C28 | C29 | 112.3° | 109.4° |
| C27 | C28 | H281 | 111.2° | 109.5° |
| C27 | C28 | H282 | 111.2° | 109.5° |
| H271 | C27 | H272 | 99.0° | 109.5° |
| C29 | C28 | H281 | 111.2° | 109.5° |
| C29 | C28 | H282 | 111.2° | 109.5° |
| C28 | C29 | C30 | 113.9° | 109.4° |
| C28 | C29 | H291 | 110.6° | 109.5° |
| C28 | C29 | H292 | 110.5° | 109.5° |
| H281 | C28 | H282 | 99.2° | 109.5° |
| C30 | C29 | H291 | 110.6° | 109.5° |
| C30 | C29 | H292 | 110.6° | 109.5° |
| C29 | C30 | C31 | 110.7° | 109.4° |
| C29 | C30 | H301 | 111.7° | 109.5° |
| C29 | C30 | H302 | 111.8° | 109.5° |
| H291 | C29 | H292 | 99.7° | 109.5° |
| C31 | C30 | H301 | 111.8° | 109.5° |
| C31 | C30 | H302 | 111.8° | 109.5° |
| C30 | C31 | C32 | 114.9° | 109.4° |
| C30 | C31 | H311 | 110.3° | 109.5° |
| C30 | C31 | H312 | 110.3° | 109.5° |
| H301 | C30 | H302 | 98.6° | 109.5° |
| C32 | C31 | H311 | 110.2° | 109.5° |
| C32 | C31 | H312 | 110.2° | 109.5° |
| C31 | C32 | C33 | 119.5° | 120.0° |
| C31 | C32 | H32 | 120.3° | 120.0° |
| H311 | C31 | H312 | 100.0° | 109.5° |
| C33 | C32 | H32 | 120.2° | 120.0° |
| C32 | C33 | C34 | 117.0° | 120.0° |
| C32 | C33 | H33 | 121.5° | 120.0° |
| C34 | C33 | H33 | 121.5° | 120.0° |
| C33 | C34 | C35 | 113.0° | 109.5° |
| C33 | C34 | H341 | 110.9° | 109.5° |
| C33 | C34 | H342 | 110.9° | 109.5° |
| C35 | C34 | H341 | 110.9° | 109.5° |
| C35 | C34 | H342 | 110.9° | 109.5° |
| C34 | C35 | C36 | 109.9° | 109.5° |
| C34 | C35 | H351 | 112.1° | 109.5° |
| C34 | C35 | H352 | 112.1° | 109.5° |
| H341 | C34 | H342 | 99.4° | 109.4° |
| C36 | C35 | H351 | 112.1° | 109.5° |
| C36 | C35 | H352 | 112.1° | 109.5° |
| C35 | C36 | C37 | 115.5° | 109.5° |
| C35 | C36 | H361 | 110.0° | 109.5° |
| C35 | C36 | H362 | 110.0° | 109.5° |
| H351 | C35 | H352 | 98.3° | 109.4° |
| C37 | C36 | H361 | 110.0° | 109.5° |
| C37 | C36 | H362 | 110.0° | 109.5° |
| C36 | C37 | C38 | 110.0° | 109.5° |
| C36 | C37 | H371 | 112.0° | 109.5° |
| C36 | C37 | H372 | 112.0° | 109.5° |
| H361 | C36 | H362 | 100.2° | 109.5° |
| C38 | C37 | H371 | 112.0° | 109.4° |
| C38 | C37 | H372 | 112.0° | 109.4° |
| C37 | C38 | C39 | 111.0° | 109.5° |
| C37 | C38 | H381 | 111.7° | 109.5° |
| C37 | C38 | H382 | 111.7° | 109.5° |
| H371 | C37 | H372 | 98.4° | 109.5° |
| C39 | C38 | H381 | 111.7° | 109.5° |
| C39 | C38 | H382 | 111.6° | 109.5° |
| C38 | C39 | C40 | 114.5° | 109.5° |
| C38 | C39 | H391 | 110.4° | 109.4° |
| C38 | C39 | H392 | 110.4° | 109.5° |
| H381 | C38 | H382 | 98.7° | 109.4° |
| C40 | C39 | H391 | 110.4° | 109.5° |
| C40 | C39 | H392 | 110.4° | 109.5° |
| C39 | C40 | C41 | 112.9° | 109.5° |
| C39 | C40 | H401 | 110.9° | 109.5° |
| C39 | C40 | H402 | 110.9° | 109.5° |
| H391 | C39 | H392 | 99.8° | 109.5° |
| C41 | C40 | H401 | 110.9° | 109.5° |
| C41 | C40 | H402 | 110.9° | 109.5° |
| C40 | C41 | H411 | 110.9° | 109.5° |
| C40 | C41 | H412 | 112.9° | 109.5° |
| C40 | C41 | H413 | 110.9° | 109.5° |
| H401 | C40 | H402 | 99.4° | 109.4° |
| H411 | C41 | H412 | 110.9° | 109.5° |
| H411 | C41 | H413 | 99.4° | 109.4° |
| H412 | C41 | H413 | 111.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | H171 | H172 | 125.0° | 120.0° |
| C16 | C17 | H171 | H173 | 117.5° | 120.0° |
| C16 | C17 | H172 | H173 | 125.3° | 120.0° |
| C17 | C16 | C15 | H161 | 125.3° | 119.9° |
| C17 | C16 | C15 | H162 | 125.3° | 120.0° |
| C17 | C16 | H161 | H162 | 117.5° | 120.0° |
| C17 | C16 | C15 | C14 | 156.5° | 180.0° |
| C17 | C16 | C15 | H151 | 31.3° | 60.0° |
| C17 | C16 | C15 | H152 | 78.2° | 60.0° |
| H171 | C17 | H172 | H173 | 109.5° | 120.0° |
| H171 | C17 | C16 | C15 | 54.7° | 60.0° |
| H171 | C17 | C16 | H161 | 70.5° | 179.9° |
| H171 | C17 | C16 | H162 | 180.0° | 60.0° |
| H172 | C17 | C16 | C15 | 180.0° | 180.0° |
| H172 | C17 | C16 | H161 | 54.7° | 60.1° |
| H172 | C17 | C16 | H162 | 54.8° | 60.0° |
| H173 | C17 | C16 | C15 | 54.7° | 60.0° |
| H173 | C17 | C16 | H161 | NaN° | 59.9° |
| H173 | C17 | C16 | H162 | 70.5° | 180.0° |
| C15 | C16 | H161 | H162 | 117.5° | 120.0° |
| C16 | C15 | C14 | H151 | 125.3° | 120.0° |
| C16 | C15 | C14 | H152 | 125.3° | 120.0° |
| C16 | C15 | H151 | H152 | 116.6° | 119.9° |
| C16 | C15 | C14 | C13 | 71.3° | 180.0° |
| C16 | C15 | C14 | H141 | 54.0° | 60.1° |
| C16 | C15 | C14 | H142 | 163.5° | 60.0° |
| H161 | C16 | C15 | C14 | 78.2° | 60.0° |
| H161 | C16 | C15 | H151 | 156.5° | 179.9° |
| H161 | C16 | C15 | H152 | 47.0° | 60.0° |
| H162 | C16 | C15 | C14 | 31.3° | 60.0° |
| H162 | C16 | C15 | H151 | 94.0° | 60.0° |
| H162 | C16 | C15 | H152 | 156.5° | 180.0° |
| C14 | C15 | H151 | H152 | 116.7° | 120.1° |
| C15 | C14 | C13 | H141 | 125.3° | 120.0° |
| C15 | C14 | C13 | H142 | 125.3° | 120.0° |
| C15 | C14 | H141 | H142 | 117.8° | 120.0° |
| C15 | C14 | C13 | C12 | 163.8° | 180.0° |
| C15 | C14 | C13 | H131 | 38.6° | 60.0° |
| C15 | C14 | C13 | H132 | 70.9° | 60.0° |
| H151 | C15 | C14 | C13 | 163.5° | 60.0° |
| H151 | C15 | C14 | H141 | 71.2° | 180.0° |
| H151 | C15 | C14 | H142 | 38.2° | 60.0° |
| H152 | C15 | C14 | C13 | 54.0° | 60.0° |
| H152 | C15 | C14 | H141 | 179.3° | 59.9° |
| H152 | C15 | C14 | H142 | 71.3° | 180.0° |
| C13 | C14 | H141 | H142 | 117.7° | 120.0° |
| C14 | C13 | C12 | H131 | 125.3° | 120.0° |
| C14 | C13 | C12 | H132 | 125.2° | 120.0° |
| C14 | C13 | H131 | H132 | 116.7° | 120.0° |
| C14 | C13 | C12 | C11 | 173.5° | 180.0° |
| C14 | C13 | C12 | H121 | 48.2° | 60.1° |
| C14 | C13 | C12 | H122 | 61.2° | 60.0° |
| H141 | C14 | C13 | C12 | 70.9° | 60.1° |
| H141 | C14 | C13 | H131 | 163.8° | 180.0° |
| H141 | C14 | C13 | H132 | 54.3° | 60.0° |
| H142 | C14 | C13 | C12 | 38.5° | 60.0° |
| H142 | C14 | C13 | H131 | 86.7° | 60.0° |
| H142 | C14 | C13 | H132 | 163.8° | 180.0° |
| C12 | C13 | H131 | H132 | 116.8° | 120.0° |
| C13 | C12 | C11 | H121 | 125.3° | 119.9° |
| C13 | C12 | C11 | H122 | 125.3° | 120.0° |
| C13 | C12 | H121 | H122 | 119.1° | 120.0° |
| C13 | C12 | C11 | C10 | 148.8° | 180.0° |
| C13 | C12 | C11 | H111 | 23.6° | 60.0° |
| C13 | C12 | C11 | H112 | 85.9° | 60.0° |
| H131 | C13 | C12 | C11 | 61.3° | 60.0° |
| H131 | C13 | C12 | H121 | 173.5° | 179.9° |
| H131 | C13 | C12 | H122 | 64.0° | 60.0° |
| H132 | C13 | C12 | C11 | 48.2° | 60.0° |
| H132 | C13 | C12 | H121 | 77.0° | 60.0° |
| H132 | C13 | C12 | H122 | 173.5° | 180.0° |
| C11 | C12 | H121 | H122 | 119.1° | 120.0° |
| C12 | C11 | C10 | H111 | 125.2° | 120.0° |
| C12 | C11 | C10 | H112 | 125.2° | 120.0° |
| C12 | C11 | H111 | H112 | 115.8° | 120.0° |
| C12 | C11 | C10 | C9 | 125.9° | 180.0° |
| C12 | C11 | C10 | H101 | 108.8° | 60.0° |
| C12 | C11 | C10 | H102 | 0.6° | 60.0° |
| H121 | C12 | C11 | C10 | 85.9° | 60.1° |
| H121 | C12 | C11 | H111 | 148.9° | 180.0° |
| H121 | C12 | C11 | H112 | 39.3° | 60.0° |
| H122 | C12 | C11 | C10 | 23.6° | 60.0° |
| H122 | C12 | C11 | H111 | 101.7° | 60.0° |
| H122 | C12 | C11 | H112 | 148.8° | 180.0° |
| C10 | C11 | H111 | H112 | 115.8° | 120.0° |
| C11 | C10 | C9 | H101 | 125.3° | 120.0° |
| C11 | C10 | C9 | H102 | 125.3° | 120.0° |
| C11 | C10 | H101 | H102 | 117.7° | 120.0° |
| C11 | C10 | C9 | C8 | 82.9° | 180.0° |
| C11 | C10 | C9 | H91 | 151.8° | 60.0° |
| C11 | C10 | C9 | H92 | 42.4° | 60.0° |
| H111 | C11 | C10 | C9 | 0.7° | 60.0° |
| H111 | C11 | C10 | H101 | 125.9° | 180.0° |
| H111 | C11 | C10 | H102 | 124.6° | 60.0° |
| H112 | C11 | C10 | C9 | 108.8° | 60.0° |
| H112 | C11 | C10 | H101 | 16.4° | 60.0° |
| H112 | C11 | C10 | H102 | 125.9° | NaN° |
| C9 | C10 | H101 | H102 | 117.7° | 120.0° |
| C10 | C9 | C8 | H91 | 125.3° | 120.0° |
| C10 | C9 | C8 | H92 | 125.3° | 120.0° |
| C10 | C9 | H91 | H92 | 116.7° | 120.0° |
| C10 | C9 | C8 | C7 | 155.7° | 180.0° |
| C10 | C9 | C8 | H81 | 79.0° | 60.0° |
| C10 | C9 | C8 | H82 | 30.5° | 60.0° |
| H101 | C10 | C9 | C8 | 42.3° | 60.0° |
| H101 | C10 | C9 | H91 | 82.9° | 180.0° |
| H101 | C10 | C9 | H92 | 167.6° | 60.0° |
| H102 | C10 | C9 | C8 | 151.8° | 60.0° |
| H102 | C10 | C9 | H91 | 26.5° | 60.0° |
| H102 | C10 | C9 | H92 | 82.9° | 180.0° |
| C8 | C9 | H91 | H92 | 116.8° | 120.0° |
| C9 | C8 | C7 | H81 | 125.3° | 120.0° |
| C9 | C8 | C7 | H82 | 125.3° | 120.0° |
| C9 | C8 | H81 | H82 | 117.6° | 120.0° |
| C9 | C8 | C7 | C6 | 173.8° | 180.0° |
| C9 | C8 | C7 | H71 | 60.9° | 60.0° |
| C9 | C8 | C7 | H72 | 48.5° | 60.0° |
| H91 | C9 | C8 | C7 | 30.5° | 60.0° |
| H91 | C9 | C8 | H81 | 155.7° | NaN° |
| H91 | C9 | C8 | H82 | 94.8° | 60.0° |
| H92 | C9 | C8 | C7 | 79.0° | 60.0° |
| H92 | C9 | C8 | H81 | 46.3° | 60.0° |
| H92 | C9 | C8 | H82 | 155.7° | 180.0° |
| C7 | C8 | H81 | H82 | 117.7° | 120.0° |
| C8 | C7 | C6 | H71 | 125.3° | 120.0° |
| C8 | C7 | C6 | H72 | 125.3° | 120.0° |
| C8 | C7 | H71 | H72 | 117.6° | 120.0° |
| C8 | C7 | C6 | C5 | 96.0° | NaN° |
| C8 | C7 | C6 | H61 | 29.3° | 60.0° |
| C8 | C7 | C6 | H62 | 138.7° | 60.0° |
| H81 | C8 | C7 | C6 | 48.5° | 60.0° |
| H81 | C8 | C7 | H71 | 173.8° | 180.0° |
| H81 | C8 | C7 | H72 | 76.7° | 60.0° |
| H82 | C8 | C7 | C6 | 61.0° | 60.0° |
| H82 | C8 | C7 | H71 | 64.3° | 60.0° |
| H82 | C8 | C7 | H72 | 173.8° | NaN° |
| C6 | C7 | H71 | H72 | 117.6° | 120.0° |
| C7 | C6 | C5 | H61 | 125.3° | 120.0° |
| C7 | C6 | C5 | H62 | 125.3° | 120.0° |
| C7 | C6 | H61 | H62 | 119.1° | 120.0° |
| C7 | C6 | C5 | C4 | 177.7° | 180.0° |
| C7 | C6 | C5 | H51 | 57.0° | 59.9° |
| C7 | C6 | C5 | H52 | 52.4° | 60.0° |
| H71 | C7 | C6 | C5 | 138.7° | 60.0° |
| H71 | C7 | C6 | H61 | 96.0° | 180.0° |
| H71 | C7 | C6 | H62 | 13.5° | 60.0° |
| H72 | C7 | C6 | C5 | 29.3° | 60.0° |
| H72 | C7 | C6 | H61 | 154.6° | 60.0° |
| H72 | C7 | C6 | H62 | 96.0° | NaN° |
| C5 | C6 | H61 | H62 | 119.1° | 120.0° |
| C6 | C5 | C4 | H51 | 125.3° | 120.0° |
| C6 | C5 | C4 | H52 | 125.3° | 120.0° |
| C6 | C5 | H51 | H52 | 116.2° | 119.9° |
| C6 | C5 | C4 | C3 | 122.0° | 125.0° |
| C6 | C5 | C4 | H4 | 58.0° | 54.9° |
| H61 | C6 | C5 | C4 | 52.4° | 60.0° |
| H61 | C6 | C5 | H51 | 177.7° | 180.0° |
| H61 | C6 | C5 | H52 | 72.8° | 60.1° |
| H62 | C6 | C5 | C4 | 57.0° | 60.0° |
| H62 | C6 | C5 | H51 | 68.3° | 60.1° |
| H62 | C6 | C5 | H52 | 177.7° | 180.0° |
| C4 | C5 | H51 | H52 | 116.2° | 120.1° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 178.1° | NaN° |
| C5 | C4 | C3 | H3 | 1.9° | 0.0° |
| H51 | C5 | C4 | C3 | 3.3° | 5.0° |
| H51 | C5 | C4 | H4 | 176.7° | 175.0° |
| H52 | C5 | C4 | C3 | 112.7° | 115.0° |
| H52 | C5 | C4 | H4 | 67.2° | 65.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 105.0° | 5.0° |
| C4 | C3 | C2 | C1 | 136.2° | 125.0° |
| C4 | C3 | C2 | H2 | 16.8° | 115.0° |
| H4 | C4 | C3 | C2 | 1.9° | 0.1° |
| H4 | C4 | C3 | H3 | 178.1° | 179.9° |
| C3 | C2 | O1 | C1 | 121.5° | 120.0° |
| C3 | C2 | O1 | H2 | 119.2° | 120.0° |
| C3 | C2 | C1 | H2 | 119.2° | 120.0° |
| C3 | C2 | O1 | HO1 | 180.0° | 55.9° |
| C3 | C2 | C1 | C | 165.2° | 176.0° |
| C3 | C2 | C1 | N | 73.5° | 64.0° |
| C3 | C2 | C1 | H1 | 46.8° | 55.9° |
| H3 | C3 | C2 | O1 | 75.0° | 175.0° |
| H3 | C3 | C2 | C1 | 43.8° | 55.0° |
| H3 | C3 | C2 | H2 | 163.1° | 65.1° |
| O1 | C2 | C1 | H2 | 121.9° | 120.0° |
| O1 | C2 | C1 | C | 46.3° | 56.0° |
| O1 | C2 | C1 | N | 167.5° | 176.0° |
| O1 | C2 | C1 | H1 | 72.2° | 64.1° |
| C1 | C2 | O1 | HO1 | 58.6° | 64.1° |
| C2 | C1 | C | N | 121.0° | 120.0° |
| C2 | C1 | C | H1 | 118.7° | 120.1° |
| C2 | C1 | N | H1 | 118.8° | 120.0° |
| C2 | C1 | C | O | 51.5° | 55.5° |
| C2 | C1 | C | H1A | 176.8° | 64.5° |
| C2 | C1 | C | H2A | 73.7° | 175.6° |
| C2 | C1 | N | C18 | 140.3° | 155.0° |
| C2 | C1 | N | HN | 39.7° | 25.0° |
| H2 | C2 | O1 | HO1 | 60.8° | 175.9° |
| H2 | C2 | C1 | C | 75.6° | 64.0° |
| H2 | C2 | C1 | N | 45.7° | 56.0° |
| H2 | C2 | C1 | H1 | 166.0° | 175.9° |
| C | C1 | N | H1 | 118.5° | 120.0° |
| C1 | C | O | H1A | 125.3° | 119.9° |
| C1 | C | O | H2A | 125.3° | 120.1° |
| C1 | C | H1A | H2A | 119.5° | 120.0° |
| C1 | C | O | C43 | 159.9° | 180.0° |
| C | C1 | N | C18 | 97.0° | 85.0° |
| C | C1 | N | HN | 83.0° | 95.0° |
| N | C1 | C | O | 69.4° | 64.5° |
| N | C1 | C | H1A | 55.8° | 175.6° |
| N | C1 | C | H2A | 165.3° | 55.6° |
| C1 | N | C18 | HN | 180.0° | 180.0° |
| C1 | N | C18 | O2 | 1.3° | 0.1° |
| C1 | N | C18 | C19 | 178.3° | 180.0° |
| H1 | C1 | C | O | 170.3° | 175.5° |
| H1 | C1 | C | H1A | 64.5° | 55.6° |
| H1 | C1 | C | H2A | 45.0° | 64.4° |
| H1 | C1 | N | C18 | 21.5° | 35.0° |
| H1 | C1 | N | HN | 158.5° | 144.9° |
| O | C | H1A | H2A | 119.5° | 120.1° |
| C | O | C43 | C44 | 147.8° | 174.8° |
| C | O | C43 | O6 | 85.3° | 64.9° |
| C | O | C43 | H43 | 34.6° | 54.9° |
| H1A | C | O | C43 | 34.6° | 60.1° |
| H2A | C | O | C43 | 74.8° | 59.9° |
| O | C43 | C44 | O6 | 122.0° | 120.0° |
| O | C43 | C44 | H43 | 118.9° | 119.9° |
| O | C43 | O6 | H43 | 119.9° | 119.9° |
| O | C43 | C44 | O3 | 68.1° | 58.7° |
| O | C43 | C44 | C45 | 169.8° | 178.6° |
| O | C43 | C44 | H44 | 51.0° | 61.4° |
| O | C43 | O6 | C47 | 175.1° | 172.3° |
| C44 | C43 | O6 | H43 | 113.2° | 120.1° |
| C43 | C44 | O3 | C45 | 120.8° | 119.6° |
| C43 | C44 | O3 | H44 | 120.5° | 120.3° |
| C43 | C44 | C45 | H44 | 120.5° | 120.0° |
| C43 | C44 | O3 | HO3 | 180.0° | 60.5° |
| C44 | C43 | O6 | C47 | 57.9° | 67.6° |
| C43 | C44 | C45 | C46 | 48.3° | 53.8° |
| C43 | C44 | C45 | O4 | 173.2° | 173.6° |
| C43 | C44 | C45 | H45 | 70.3° | 65.9° |
| O6 | C43 | C44 | O3 | 169.9° | 178.8° |
| O6 | C43 | C44 | C45 | 47.8° | 61.3° |
| O6 | C43 | C44 | H44 | 71.0° | 58.6° |
| C43 | O6 | C47 | C48 | 172.0° | 172.4° |
| C43 | O6 | C47 | C46 | 63.7° | 67.6° |
| C43 | O6 | C47 | H47 | 55.3° | 52.5° |
| H43 | C43 | C44 | O3 | 50.9° | 61.2° |
| H43 | C43 | C44 | C45 | 71.3° | 58.7° |
| H43 | C43 | C44 | H44 | 169.9° | 178.6° |
| H43 | C43 | O6 | C47 | 55.2° | 52.5° |
| O3 | C44 | C45 | H44 | 119.0° | 120.2° |
| O3 | C44 | C45 | C46 | 168.7° | 173.7° |
| O3 | C44 | C45 | O4 | 66.4° | 66.5° |
| O3 | C44 | C45 | H45 | 50.2° | 53.9° |
| C45 | C44 | O3 | HO3 | 59.2° | 179.9° |
| C44 | C45 | C46 | C47 | 59.6° | 53.8° |
| C44 | C45 | C46 | O5 | 60.7° | 66.1° |
| C44 | C45 | C46 | O4 | 125.2° | 119.9° |
| C44 | C45 | C46 | H45 | 118.2° | 119.8° |
| C44 | C45 | C46 | H46 | 179.5° | 173.6° |
| C44 | C45 | O4 | H45 | 117.9° | 120.5° |
| C44 | C45 | O4 | S | 134.3° | 142.9° |
| H44 | C44 | O3 | HO3 | 59.5° | 59.8° |
| H44 | C44 | C45 | C46 | 72.2° | 66.1° |
| H44 | C44 | C45 | O4 | 52.7° | 53.7° |
| H44 | C44 | C45 | H45 | 169.2° | 174.1° |
| O6 | C47 | C48 | C46 | 118.0° | 120.3° |
| O6 | C47 | C48 | H47 | 123.2° | 119.8° |
| O6 | C47 | C46 | H47 | 123.2° | 120.1° |
| O6 | C47 | C48 | O7 | 41.9° | 65.0° |
| O6 | C47 | C48 | H481 | 83.4° | 175.0° |
| O6 | C47 | C48 | H482 | 167.2° | 55.0° |
| O6 | C47 | C46 | O5 | 56.2° | 58.7° |
| O6 | C47 | C46 | C45 | 65.1° | 61.3° |
| O6 | C47 | C46 | H46 | 176.1° | 178.9° |
| C48 | C47 | C46 | H47 | 116.6° | 119.9° |
| C47 | C48 | O7 | H481 | 125.2° | 120.0° |
| C47 | C48 | O7 | H482 | 125.3° | 120.0° |
| C47 | C48 | H481 | H482 | 117.6° | 120.0° |
| C47 | C48 | O7 | HO7 | 180.0° | 180.0° |
| C48 | C47 | C46 | O5 | 63.9° | 61.4° |
| C48 | C47 | C46 | C45 | 174.7° | 178.7° |
| C48 | C47 | C46 | H46 | 55.9° | 58.8° |
| C46 | C47 | C48 | O7 | 159.8° | 174.7° |
| C46 | C47 | C48 | H481 | 34.6° | 54.7° |
| C46 | C47 | C48 | H482 | 74.9° | 65.3° |
| C47 | C46 | O5 | C45 | 121.2° | 119.6° |
| C47 | C46 | O5 | H46 | 120.0° | 120.2° |
| C47 | C46 | C45 | H46 | 119.9° | 119.8° |
| C47 | C46 | O5 | HO5 | 180.0° | 60.0° |
| C47 | C46 | C45 | O4 | 175.2° | 173.7° |
| C47 | C46 | C45 | H45 | 58.6° | 66.0° |
| H47 | C47 | C48 | O7 | 81.3° | 54.8° |
| H47 | C47 | C48 | H481 | 153.4° | 65.2° |
| H47 | C47 | C48 | H482 | 44.0° | 174.9° |
| H47 | C47 | C46 | O5 | 179.5° | 178.8° |
| H47 | C47 | C46 | C45 | 58.1° | 58.8° |
| H47 | C47 | C46 | H46 | 60.7° | 61.0° |
| O7 | C48 | H481 | H482 | 117.6° | 120.0° |
| H481 | C48 | O7 | HO7 | 54.7° | 60.0° |
| H482 | C48 | O7 | HO7 | 54.7° | 60.0° |
| O5 | C46 | C45 | H46 | 119.8° | 120.3° |
| O5 | C46 | C45 | O4 | 64.5° | 53.8° |
| O5 | C46 | C45 | H45 | 178.9° | 174.1° |
| C45 | C46 | O5 | HO5 | 58.7° | 179.6° |
| C46 | C45 | O4 | H45 | 118.3° | 120.3° |
| C46 | C45 | O4 | S | 101.9° | 97.9° |
| H46 | C46 | O5 | HO5 | 60.1° | 60.2° |
| H46 | C46 | C45 | O4 | 55.3° | 66.5° |
| H46 | C46 | C45 | H45 | 61.3° | 53.8° |
| C45 | O4 | S | O10 | 72.6° | 72.1° |
| C45 | O4 | S | O9 | 164.9° | 175.3° |
| C45 | O4 | S | O8 | 47.7° | 40.5° |
| H45 | C45 | O4 | S | 16.4° | 22.4° |
| O4 | S | O10 | O9 | 120.2° | 112.6° |
| O4 | S | O10 | O8 | 122.5° | 112.6° |
| O4 | S | O9 | O8 | 120.6° | 123.1° |
| O4 | S | O10 | H10 | 180.0° | 180.0° |
| O10 | S | O9 | O8 | 118.4° | 123.1° |
| O9 | S | O10 | H10 | 59.9° | 67.4° |
| O8 | S | O10 | H10 | 57.5° | 67.4° |
| N | C18 | O2 | C19 | 179.6° | 179.9° |
| N | C18 | C19 | C20 | 135.6° | 180.0° |
| N | C18 | C19 | H191 | 99.1° | 60.0° |
| N | C18 | C19 | H192 | 10.4° | 60.0° |
| HN | N | C18 | O2 | 178.8° | 180.0° |
| HN | N | C18 | C19 | 1.6° | 0.0° |
| O2 | C18 | C19 | C20 | 44.0° | 0.0° |
| O2 | C18 | C19 | H191 | 81.3° | 120.1° |
| O2 | C18 | C19 | H192 | 169.2° | 119.9° |
| C18 | C19 | C20 | H191 | 125.3° | 120.0° |
| C18 | C19 | C20 | H192 | 125.3° | 120.0° |
| C18 | C19 | H191 | H192 | 117.6° | 120.0° |
| C18 | C19 | C20 | C21 | 89.7° | 180.0° |
| C18 | C19 | C20 | H201 | 35.6° | 60.0° |
| C18 | C19 | C20 | H202 | 145.1° | 59.9° |
| C20 | C19 | H191 | H192 | 117.6° | 119.9° |
| C19 | C20 | C21 | H201 | 125.2° | 120.0° |
| C19 | C20 | C21 | H202 | 125.3° | 120.0° |
| C19 | C20 | H201 | H202 | 117.2° | 119.9° |
| C19 | C20 | C21 | C22 | 174.5° | 180.0° |
| C19 | C20 | C21 | H211 | 60.2° | 60.0° |
| C19 | C20 | C21 | H212 | 49.2° | 60.0° |
| H191 | C19 | C20 | C21 | 145.1° | 60.0° |
| H191 | C19 | C20 | H201 | 89.7° | 180.0° |
| H191 | C19 | C20 | H202 | 19.8° | 60.1° |
| H192 | C19 | C20 | C21 | 35.6° | 60.0° |
| H192 | C19 | C20 | H201 | 160.9° | 60.0° |
| H192 | C19 | C20 | H202 | 89.7° | 179.9° |
| C21 | C20 | H201 | H202 | 117.2° | 120.0° |
| C20 | C21 | C22 | H211 | 125.3° | 120.0° |
| C20 | C21 | C22 | H212 | 125.3° | 120.0° |
| C20 | C21 | H211 | H212 | 118.7° | 120.0° |
| C20 | C21 | C22 | C23 | 174.3° | 180.0° |
| C20 | C21 | C22 | H221 | 49.1° | 60.0° |
| C20 | C21 | C22 | H222 | 60.4° | 59.9° |
| H201 | C20 | C21 | C22 | 49.2° | 60.0° |
| H201 | C20 | C21 | H211 | 174.5° | NaN° |
| H201 | C20 | C21 | H212 | 76.0° | 60.0° |
| H202 | C20 | C21 | C22 | 60.2° | 60.0° |
| H202 | C20 | C21 | H211 | 65.0° | 60.0° |
| H202 | C20 | C21 | H212 | 174.5° | 179.9° |
| C22 | C21 | H211 | H212 | 118.6° | 119.9° |
| C21 | C22 | C23 | H221 | 125.3° | 120.0° |
| C21 | C22 | C23 | H222 | 125.3° | 120.0° |
| C21 | C22 | H221 | H222 | 116.2° | 119.9° |
| C21 | C22 | C23 | C24 | 157.7° | 180.0° |
| C21 | C22 | C23 | H231 | 32.5° | 60.0° |
| C21 | C22 | C23 | H232 | 77.0° | 60.0° |
| H211 | C21 | C22 | C23 | 60.4° | 60.0° |
| H211 | C21 | C22 | H221 | 174.3° | NaN° |
| H211 | C21 | C22 | H222 | 64.9° | 60.1° |
| H212 | C21 | C22 | C23 | 49.1° | 60.0° |
| H212 | C21 | C22 | H221 | 76.2° | 60.0° |
| H212 | C21 | C22 | H222 | 174.3° | 180.0° |
| C23 | C22 | H221 | H222 | 116.2° | 120.0° |
| C22 | C23 | C24 | H231 | 125.3° | 120.0° |
| C22 | C23 | C24 | H232 | 125.3° | 120.0° |
| C22 | C23 | H231 | H232 | 117.9° | 120.0° |
| C22 | C23 | C24 | C25 | 101.8° | 180.0° |
| C22 | C23 | C24 | H241 | 23.5° | 60.0° |
| C22 | C23 | C24 | H242 | 133.0° | 59.9° |
| H221 | C22 | C23 | C24 | 77.0° | 60.0° |
| H221 | C22 | C23 | H231 | 157.7° | 180.0° |
| H221 | C22 | C23 | H232 | 48.3° | 60.0° |
| H222 | C22 | C23 | C24 | 32.5° | 60.0° |
| H222 | C22 | C23 | H231 | 92.8° | 60.0° |
| H222 | C22 | C23 | H232 | 157.8° | 180.0° |
| C24 | C23 | H231 | H232 | 117.9° | 120.0° |
| C23 | C24 | C25 | H241 | 125.3° | 120.0° |
| C23 | C24 | C25 | H242 | 125.2° | 120.0° |
| C23 | C24 | H241 | H242 | 117.6° | 119.9° |
| C23 | C24 | C25 | C26 | 153.4° | 180.0° |
| C23 | C24 | C25 | H251 | 81.4° | 60.0° |
| C23 | C24 | C25 | H252 | 28.1° | 60.0° |
| H231 | C23 | C24 | C25 | 133.0° | 60.0° |
| H231 | C23 | C24 | H241 | 101.8° | 180.0° |
| H231 | C23 | C24 | H242 | 7.7° | 60.1° |
| H232 | C23 | C24 | C25 | 23.5° | 60.0° |
| H232 | C23 | C24 | H241 | 148.8° | 60.0° |
| H232 | C23 | C24 | H242 | 101.7° | 179.9° |
| C25 | C24 | H241 | H242 | 117.6° | 120.0° |
| C24 | C25 | C26 | H251 | 125.2° | 120.0° |
| C24 | C25 | C26 | H252 | 125.3° | 119.9° |
| C24 | C25 | H251 | H252 | 116.4° | 120.0° |
| C24 | C25 | C26 | C27 | 163.7° | 180.0° |
| C24 | C25 | C26 | H261 | 71.1° | 59.9° |
| C24 | C25 | C26 | H262 | 38.4° | 60.0° |
| H241 | C24 | C25 | C26 | 28.1° | 60.0° |
| H241 | C24 | C25 | H251 | 153.4° | 180.0° |
| H241 | C24 | C25 | H252 | 97.1° | 60.0° |
| H242 | C24 | C25 | C26 | 81.4° | 60.0° |
| H242 | C24 | C25 | H251 | 43.9° | 60.0° |
| H242 | C24 | C25 | H252 | 153.4° | 180.0° |
| C26 | C25 | H251 | H252 | 116.4° | 120.0° |
| C25 | C26 | C27 | H261 | 125.3° | 120.0° |
| C25 | C26 | C27 | H262 | 125.3° | 120.0° |
| C25 | C26 | H261 | H262 | 116.6° | 119.9° |
| C25 | C26 | C27 | C28 | 88.5° | 180.0° |
| C25 | C26 | C27 | H271 | 146.3° | 60.0° |
| C25 | C26 | C27 | H272 | 36.8° | 60.0° |
| H251 | C25 | C26 | C27 | 38.4° | 60.0° |
| H251 | C25 | C26 | H261 | 163.7° | 180.0° |
| H251 | C25 | C26 | H262 | 86.8° | 60.1° |
| H252 | C25 | C26 | C27 | 71.1° | 60.0° |
| H252 | C25 | C26 | H261 | 54.2° | 60.0° |
| H252 | C25 | C26 | H262 | 163.7° | 179.9° |
| C27 | C26 | H261 | H262 | 116.6° | 120.0° |
| C26 | C27 | C28 | H271 | 125.2° | 120.0° |
| C26 | C27 | C28 | H272 | 125.3° | 120.0° |
| C26 | C27 | H271 | H272 | 117.3° | 120.0° |
| C26 | C27 | C28 | C29 | 141.0° | 180.0° |
| C26 | C27 | C28 | H281 | 93.7° | 60.0° |
| C26 | C27 | C28 | H282 | 15.8° | 60.0° |
| H261 | C26 | C27 | C28 | 36.7° | 60.0° |
| H261 | C26 | C27 | H271 | 88.5° | 180.0° |
| H261 | C26 | C27 | H272 | 162.0° | 60.0° |
| H262 | C26 | C27 | C28 | 146.2° | 60.0° |
| H262 | C26 | C27 | H271 | 21.0° | 60.0° |
| H262 | C26 | C27 | H272 | 88.5° | 180.0° |
| C28 | C27 | H271 | H272 | 117.3° | 120.0° |
| C27 | C28 | C29 | H281 | 125.2° | 120.0° |
| C27 | C28 | C29 | H282 | 125.3° | 120.0° |
| C27 | C28 | H281 | H282 | 117.1° | 120.0° |
| C27 | C28 | C29 | C30 | 141.4° | 180.0° |
| C27 | C28 | C29 | H291 | 16.1° | 60.0° |
| C27 | C28 | C29 | H292 | 93.3° | 60.0° |
| H271 | C27 | C28 | C29 | 15.8° | 60.0° |
| H271 | C27 | C28 | H281 | 141.0° | NaN° |
| H271 | C27 | C28 | H282 | 109.5° | 59.9° |
| H272 | C27 | C28 | C29 | 93.7° | 60.0° |
| H272 | C27 | C28 | H281 | 31.5° | 60.0° |
| H272 | C27 | C28 | H282 | 141.0° | 180.0° |
| C29 | C28 | H281 | H282 | 117.1° | 120.0° |
| C28 | C29 | C30 | H291 | 125.3° | 120.0° |
| C28 | C29 | C30 | H292 | 125.2° | 120.0° |
| C28 | C29 | H291 | H292 | 116.4° | 120.0° |
| C28 | C29 | C30 | C31 | 97.0° | 180.0° |
| C28 | C29 | C30 | H301 | 137.8° | 60.0° |
| C28 | C29 | C30 | H302 | 28.3° | 60.0° |
| H281 | C28 | C29 | C30 | 93.4° | 60.0° |
| H281 | C28 | C29 | H291 | 141.3° | 180.0° |
| H281 | C28 | C29 | H292 | 31.9° | 60.0° |
| H282 | C28 | C29 | C30 | 16.1° | 60.0° |
| H282 | C28 | C29 | H291 | 109.2° | 60.0° |
| H282 | C28 | C29 | H292 | 141.4° | 180.0° |
| C30 | C29 | H291 | H292 | 116.5° | 120.1° |
| C29 | C30 | C31 | H301 | 125.2° | 120.0° |
| C29 | C30 | C31 | H302 | 125.3° | 120.0° |
| C29 | C30 | H301 | H302 | 117.7° | 120.1° |
| C29 | C30 | C31 | C32 | 151.8° | 180.0° |
| C29 | C30 | C31 | H311 | 82.9° | 60.0° |
| C29 | C30 | C31 | H312 | 26.5° | 60.0° |
| H291 | C29 | C30 | C31 | 28.3° | 60.0° |
| H291 | C29 | C30 | H301 | 97.0° | NaN° |
| H291 | C29 | C30 | H302 | 153.6° | 60.0° |
| H292 | C29 | C30 | C31 | 137.8° | 60.0° |
| H292 | C29 | C30 | H301 | 12.5° | 60.0° |
| H292 | C29 | C30 | H302 | 96.9° | 180.0° |
| C31 | C30 | H301 | H302 | 117.7° | 120.0° |
| C30 | C31 | C32 | H311 | 125.3° | 120.0° |
| C30 | C31 | C32 | H312 | 125.3° | 120.0° |
| C30 | C31 | H311 | H312 | 116.1° | 120.0° |
| C30 | C31 | C32 | C33 | 177.2° | 126.9° |
| C30 | C31 | C32 | H32 | 2.8° | 53.1° |
| H301 | C30 | C31 | C32 | 26.6° | 60.0° |
| H301 | C30 | C31 | H311 | 151.8° | 180.0° |
| H301 | C30 | C31 | H312 | 98.7° | 60.0° |
| H302 | C30 | C31 | C32 | 82.9° | 60.0° |
| H302 | C30 | C31 | H311 | 42.4° | 60.0° |
| H302 | C30 | C31 | H312 | 151.8° | 180.0° |
| C32 | C31 | H311 | H312 | 116.1° | 120.0° |
| C31 | C32 | C33 | H32 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 0.9° | 7.2° |
| C31 | C32 | C33 | H33 | 179.1° | 172.7° |
| H311 | C31 | C32 | C33 | 52.0° | 6.9° |
| H311 | C31 | C32 | H32 | 128.0° | 173.1° |
| H312 | C31 | C32 | C33 | 57.5° | 113.1° |
| H312 | C31 | C32 | H32 | 122.5° | 66.8° |
| C32 | C33 | C34 | H33 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 160.1° | 126.9° |
| C32 | C33 | C34 | H341 | 34.8° | 113.1° |
| C32 | C33 | C34 | H342 | 74.6° | 6.9° |
| H32 | C32 | C33 | C34 | 179.1° | 172.8° |
| H32 | C32 | C33 | H33 | 0.9° | 7.3° |
| C33 | C34 | C35 | H341 | 125.3° | 120.0° |
| C33 | C34 | C35 | H342 | 125.3° | 120.1° |
| C33 | C34 | H341 | H342 | 116.8° | 120.0° |
| C33 | C34 | C35 | C36 | 170.6° | 180.0° |
| C33 | C34 | C35 | H351 | 45.3° | 60.0° |
| C33 | C34 | C35 | H352 | 64.1° | 60.0° |
| H33 | C33 | C34 | C35 | 19.9° | 53.2° |
| H33 | C33 | C34 | H341 | 145.2° | 66.8° |
| H33 | C33 | C34 | H342 | 105.4° | 173.2° |
| C35 | C34 | H341 | H342 | 116.8° | 120.0° |
| C34 | C35 | C36 | H351 | 125.3° | 120.0° |
| C34 | C35 | C36 | H352 | 125.3° | 120.1° |
| C34 | C35 | H351 | H352 | 118.0° | 120.0° |
| C34 | C35 | C36 | C37 | 94.6° | 180.0° |
| C34 | C35 | C36 | H361 | 30.7° | 60.1° |
| C34 | C35 | C36 | H362 | 140.1° | 60.0° |
| H341 | C34 | C35 | C36 | 64.1° | 60.0° |
| H341 | C34 | C35 | H351 | 170.6° | 180.0° |
| H341 | C34 | C35 | H352 | 61.2° | 60.0° |
| H342 | C34 | C35 | C36 | 45.3° | 59.9° |
| H342 | C34 | C35 | H351 | 79.9° | 60.1° |
| H342 | C34 | C35 | H352 | 170.6° | 180.0° |
| C36 | C35 | H351 | H352 | 118.0° | 120.0° |
| C35 | C36 | C37 | H361 | 125.3° | 120.0° |
| C35 | C36 | C37 | H362 | 125.2° | 120.1° |
| C35 | C36 | H361 | H362 | 115.8° | 120.0° |
| C35 | C36 | C37 | C38 | 167.9° | 180.0° |
| C35 | C36 | C37 | H371 | 66.8° | 60.0° |
| C35 | C36 | C37 | H372 | 42.6° | 60.0° |
| H351 | C35 | C36 | C37 | 140.1° | 60.0° |
| H351 | C35 | C36 | H361 | 94.6° | 180.0° |
| H351 | C35 | C36 | H362 | 14.9° | 60.0° |
| H352 | C35 | C36 | C37 | 30.7° | 60.0° |
| H352 | C35 | C36 | H361 | 156.0° | 60.0° |
| H352 | C35 | C36 | H362 | 94.6° | 180.0° |
| C37 | C36 | H361 | H362 | 115.8° | 120.0° |
| C36 | C37 | C38 | H371 | 125.3° | 120.0° |
| C36 | C37 | C38 | H372 | 125.3° | 120.0° |
| C36 | C37 | H371 | H372 | 117.9° | 120.0° |
| C36 | C37 | C38 | C39 | 137.0° | 180.0° |
| C36 | C37 | C38 | H381 | 11.7° | 60.0° |
| C36 | C37 | C38 | H382 | 97.7° | 60.0° |
| H361 | C36 | C37 | C38 | 42.6° | 60.0° |
| H361 | C36 | C37 | H371 | 167.9° | 180.0° |
| H361 | C36 | C37 | H372 | 82.7° | 60.0° |
| H362 | C36 | C37 | C38 | 66.9° | 60.0° |
| H362 | C36 | C37 | H371 | 58.4° | 60.1° |
| H362 | C36 | C37 | H372 | 167.9° | 179.9° |
| C38 | C37 | H371 | H372 | 117.9° | 119.9° |
| C37 | C38 | C39 | H381 | 125.3° | 120.0° |
| C37 | C38 | C39 | H382 | 125.3° | 120.1° |
| C37 | C38 | H381 | H382 | 117.6° | 120.0° |
| C37 | C38 | C39 | C40 | 125.3° | 180.0° |
| C37 | C38 | C39 | H391 | 109.5° | 60.0° |
| C37 | C38 | C39 | H392 | 0.0° | 60.0° |
| H371 | C37 | C38 | C39 | 97.7° | 60.0° |
| H371 | C37 | C38 | H381 | 137.0° | 180.0° |
| H371 | C37 | C38 | H382 | 27.5° | 60.1° |
| H372 | C37 | C38 | C39 | 11.7° | 60.0° |
| H372 | C37 | C38 | H381 | 113.5° | 60.0° |
| H372 | C37 | C38 | H382 | 137.0° | 180.0° |
| C39 | C38 | H381 | H382 | 117.5° | 120.0° |
| C38 | C39 | C40 | H391 | 125.3° | 119.9° |
| C38 | C39 | C40 | H392 | 125.3° | 120.1° |
| C38 | C39 | H391 | H392 | 116.2° | 120.0° |
| C38 | C39 | C40 | C41 | 138.7° | 180.0° |
| C38 | C39 | C40 | H401 | 13.4° | 60.0° |
| C38 | C39 | C40 | H402 | 96.1° | 60.0° |
| H381 | C38 | C39 | C40 | 0.0° | 60.0° |
| H381 | C38 | C39 | H391 | 125.2° | 180.0° |
| H381 | C38 | C39 | H392 | 125.3° | 60.0° |
| H382 | C38 | C39 | C40 | 109.5° | 59.9° |
| H382 | C38 | C39 | H391 | 15.8° | 60.0° |
| H382 | C38 | C39 | H392 | 125.2° | 180.0° |
| C40 | C39 | H391 | H392 | 116.2° | 120.0° |
| C39 | C40 | C41 | H401 | 125.2° | 120.0° |
| C39 | C40 | C41 | H402 | 125.3° | 120.1° |
| C39 | C40 | H401 | H402 | 116.8° | 120.0° |
| C39 | C40 | C41 | H411 | 54.8° | 60.0° |
| C39 | C40 | C41 | H412 | 180.0° | 60.0° |
| C39 | C40 | C41 | H413 | 54.7° | 180.0° |
| H391 | C39 | C40 | C41 | 96.1° | 60.0° |
| H391 | C39 | C40 | H401 | 138.7° | 179.9° |
| H391 | C39 | C40 | H402 | 29.2° | 60.0° |
| H392 | C39 | C40 | C41 | 13.4° | 60.0° |
| H392 | C39 | C40 | H401 | 111.9° | 60.1° |
| H392 | C39 | C40 | H402 | 138.6° | 180.0° |
| C41 | C40 | H401 | H402 | 116.8° | 120.0° |
| C40 | C41 | H411 | H412 | 126.3° | 120.0° |
| C40 | C41 | H411 | H413 | 116.8° | 120.0° |
| C40 | C41 | H412 | H413 | 125.2° | 120.0° |
| H401 | C40 | C41 | H411 | 180.0° | 180.0° |
| H401 | C40 | C41 | H412 | 54.8° | 60.0° |
| H401 | C40 | C41 | H413 | 70.5° | 60.0° |
| H402 | C40 | C41 | H411 | 70.5° | 60.1° |
| H402 | C40 | C41 | H412 | 54.7° | 179.9° |
| H402 | C40 | C41 | H413 | 180.0° | 59.9° |
| H411 | C41 | H412 | H413 | 109.5° | 120.0° |
