NEX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.51Å | 1.58Å | |
| C1 | C16 | sing | 1.53Å | 1.54Å | |
| C1 | C17 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.51Å | 1.58Å | |
| C5 | C18 | sing | 1.53Å | 1.54Å | |
| C5 | O4 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | doub | 1.31Å | 1.40Å | |
| C7 | C8 | doub | 1.31Å | 1.39Å | |
| C8 | C9 | sing | 1.34Å | 1.48Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.41Å | 1.35Å | |
| C9 | C19 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.36Å | 1.43Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.40Å | 1.35Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.38Å | 1.44Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.35Å | |
| C13 | C20 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.39Å | 1.43Å | |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C35 | doub | 1.39Å | 1.35Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | C26 | sing | 1.53Å | 1.59Å | |
| C21 | C36 | sing | 1.53Å | 1.54Å | |
| C21 | C37 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | O23 | sing | 1.43Å | 1.42Å | |
| C23 | H23 | sing | 1.09Å | 1.11Å | |
| C24 | C25 | sing | 1.52Å | 1.51Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| C25 | C26 | sing | 1.52Å | 1.53Å | |
| C25 | C38 | sing | 1.53Å | 1.51Å | |
| C25 | O24 | sing | 1.42Å | 1.44Å | |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C26 | O24 | sing | 1.44Å | 1.45Å | |
| C27 | C28 | doub | 1.34Å | 1.34Å | |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | sing | 1.42Å | 1.49Å | |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | doub | 1.36Å | 1.35Å | |
| C29 | C39 | sing | 1.51Å | 1.49Å | |
| C30 | C31 | sing | 1.40Å | 1.44Å | |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C31 | C32 | doub | 1.38Å | 1.35Å | |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| C32 | C33 | sing | 1.40Å | 1.46Å | |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | C34 | doub | 1.39Å | 1.35Å | |
| C33 | C40 | sing | 1.51Å | 1.50Å | |
| C34 | C35 | sing | 1.39Å | 1.44Å | |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.11Å | |
| C36 | H362 | sing | 1.09Å | 1.11Å | |
| C36 | H363 | sing | 1.09Å | 1.12Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C37 | H373 | sing | 1.09Å | 1.11Å | |
| C38 | H381 | sing | 1.09Å | 1.11Å | |
| C38 | H382 | sing | 1.09Å | 1.12Å | |
| C38 | H383 | sing | 1.09Å | 1.11Å | |
| C39 | H391 | sing | 1.09Å | 1.12Å | |
| C39 | H392 | sing | 1.09Å | 1.12Å | |
| C39 | H393 | sing | 1.09Å | 1.12Å | |
| C40 | H401 | sing | 1.09Å | 1.11Å | |
| C40 | H402 | sing | 1.09Å | 1.12Å | |
| C40 | H403 | sing | 1.09Å | 1.12Å | |
| O23 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 107.5° | 108.5° |
| C2 | C1 | C16 | 107.8° | 109.6° |
| C2 | C1 | C17 | 110.5° | 109.8° |
| C1 | C2 | C3 | 118.7° | 109.4° |
| C1 | C2 | H21 | 108.9° | 109.5° |
| C1 | C2 | H22 | 108.9° | 109.5° |
| C6 | C1 | C16 | 112.8° | 109.6° |
| C6 | C1 | C17 | 110.5° | 109.6° |
| C1 | C6 | C5 | 117.8° | 118.3° |
| C1 | C6 | C7 | 120.8° | 120.8° |
| C16 | C1 | C17 | 107.7° | 109.6° |
| C1 | C16 | H161 | 107.8° | 109.5° |
| C1 | C16 | H162 | 112.9° | 109.5° |
| C1 | C16 | H163 | 112.9° | 109.5° |
| C1 | C17 | H171 | 110.5° | 109.5° |
| C1 | C17 | H172 | 111.8° | 109.5° |
| C1 | C17 | H173 | 111.8° | 109.5° |
| C3 | C2 | H21 | 108.9° | 109.5° |
| C3 | C2 | H22 | 108.9° | 109.4° |
| C2 | C3 | C4 | 111.3° | 109.8° |
| C2 | C3 | O3 | 109.1° | 109.4° |
| C2 | C3 | H3 | 108.4° | 109.4° |
| H21 | C2 | H22 | 101.1° | 109.5° |
| C4 | C3 | O3 | 109.0° | 109.3° |
| C4 | C3 | H3 | 108.4° | 109.4° |
| C3 | C4 | C5 | 117.6° | 109.4° |
| C3 | C4 | H41 | 109.3° | 109.5° |
| C3 | C4 | H42 | 109.3° | 109.5° |
| O3 | C3 | H3 | 110.7° | 109.4° |
| C3 | O3 | HO3 | 109.1° | 106.8° |
| C5 | C4 | H41 | 109.3° | 109.6° |
| C5 | C4 | H42 | 109.3° | 109.5° |
| C4 | C5 | C6 | 108.1° | 108.4° |
| C4 | C5 | C18 | 108.5° | 109.6° |
| C4 | C5 | O4 | 109.5° | 109.6° |
| H41 | C4 | H42 | 100.8° | 109.4° |
| C6 | C5 | C18 | 113.1° | 109.5° |
| C6 | C5 | O4 | 109.7° | 109.9° |
| C5 | C6 | C7 | 121.0° | 120.9° |
| C18 | C5 | O4 | 107.9° | 109.8° |
| C5 | C18 | H181 | 108.5° | 109.5° |
| C5 | C18 | H182 | 112.6° | 109.5° |
| C5 | C18 | H183 | 112.6° | 109.5° |
| C5 | O4 | HO4 | 109.5° | 106.8° |
| C6 | C7 | C8 | 178.5° | 179.9° |
| C7 | C8 | C9 | 125.7° | 120.1° |
| C7 | C8 | H8 | 113.8° | 119.9° |
| C9 | C8 | H8 | 120.6° | 120.0° |
| C8 | C9 | C10 | 117.0° | 120.0° |
| C8 | C9 | C19 | 117.0° | 120.0° |
| C10 | C9 | C19 | 123.3° | 120.0° |
| C9 | C10 | C11 | 127.0° | 120.1° |
| C9 | C10 | H10 | 113.2° | 120.0° |
| C9 | C19 | H191 | 117.0° | 109.4° |
| C9 | C19 | H192 | 109.5° | 109.5° |
| C9 | C19 | H193 | 109.5° | 109.5° |
| C11 | C10 | H10 | 119.8° | 119.9° |
| C10 | C11 | C12 | 121.0° | 120.1° |
| C10 | C11 | H11 | 122.6° | 120.0° |
| C12 | C11 | H11 | 116.5° | 120.0° |
| C11 | C12 | C13 | 128.2° | 120.1° |
| C11 | C12 | H12 | 112.0° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | C14 | 117.2° | 120.1° |
| C12 | C13 | C20 | 118.0° | 119.9° |
| C14 | C13 | C20 | 124.8° | 120.0° |
| C13 | C14 | C15 | 127.5° | 120.0° |
| C13 | C14 | H14 | 112.9° | 120.0° |
| C13 | C20 | H201 | 117.9° | 109.5° |
| C13 | C20 | H202 | 109.2° | 109.4° |
| C13 | C20 | H203 | 109.2° | 109.4° |
| C15 | C14 | H14 | 119.6° | 120.1° |
| C14 | C15 | C35 | 121.7° | 120.0° |
| C14 | C15 | H15 | 122.3° | 120.0° |
| C35 | C15 | H15 | 115.9° | 120.0° |
| C15 | C35 | C34 | 120.2° | 120.0° |
| C15 | C35 | H35 | 116.8° | 120.0° |
| H161 | C16 | H162 | 112.9° | 109.4° |
| H161 | C16 | H163 | 112.8° | 109.5° |
| H162 | C16 | H163 | 97.6° | 109.4° |
| H171 | C17 | H172 | 111.8° | 109.4° |
| H171 | C17 | H173 | 111.9° | 109.5° |
| H172 | C17 | H173 | 98.6° | 109.4° |
| H181 | C18 | H182 | 112.5° | 109.4° |
| H181 | C18 | H183 | 112.6° | 109.4° |
| H182 | C18 | H183 | 97.8° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 100.7° | 109.5° |
| H201 | C20 | H202 | 109.1° | 109.5° |
| H201 | C20 | H203 | 109.1° | 109.5° |
| H202 | C20 | H203 | 101.0° | 109.5° |
| C22 | C21 | C26 | 111.8° | 110.2° |
| C22 | C21 | C36 | 107.4° | 109.3° |
| C22 | C21 | C37 | 108.3° | 109.4° |
| C21 | C22 | C23 | 117.7° | 108.6° |
| C21 | C22 | H221 | 109.2° | 109.6° |
| C21 | C22 | H222 | 109.2° | 109.6° |
| C26 | C21 | C36 | 111.4° | 109.3° |
| C26 | C21 | C37 | 109.2° | 109.4° |
| C21 | C26 | C25 | 120.6° | 120.5° |
| C21 | C26 | C27 | 115.9° | 115.6° |
| C21 | C26 | O24 | 114.5° | 115.8° |
| C36 | C21 | C37 | 108.6° | 109.2° |
| C21 | C36 | H361 | 107.4° | 109.4° |
| C21 | C36 | H362 | 113.0° | 109.4° |
| C21 | C36 | H363 | 113.0° | 109.4° |
| C21 | C37 | H371 | 108.2° | 109.5° |
| C21 | C37 | H372 | 112.6° | 109.5° |
| C21 | C37 | H373 | 112.6° | 109.4° |
| C23 | C22 | H221 | 109.3° | 109.5° |
| C23 | C22 | H222 | 109.2° | 109.6° |
| C22 | C23 | C24 | 115.4° | 108.6° |
| C22 | C23 | O23 | 110.4° | 109.8° |
| C22 | C23 | H23 | 104.6° | 109.7° |
| H221 | C22 | H222 | 100.8° | 109.8° |
| C24 | C23 | O23 | 109.5° | 109.6° |
| C24 | C23 | H23 | 105.6° | 109.6° |
| C23 | C24 | C25 | 114.3° | 110.5° |
| C23 | C24 | H241 | 110.5° | 109.3° |
| C23 | C24 | H242 | 110.5° | 109.2° |
| O23 | C23 | H23 | 111.1° | 109.6° |
| C23 | O23 | H1 | 110.5° | 106.8° |
| C25 | C24 | H241 | 110.4° | 109.3° |
| C25 | C24 | H242 | 110.5° | 109.3° |
| C24 | C25 | C26 | 122.3° | 119.9° |
| C24 | C25 | C38 | 111.9° | 114.5° |
| C24 | C25 | O24 | 114.9° | 120.1° |
| H241 | C24 | H242 | 99.8° | 109.2° |
| C26 | C25 | C38 | 122.2° | 116.3° |
| C26 | C25 | O24 | 58.3° | 58.3° |
| C25 | C26 | C27 | 119.2° | 117.5° |
| C25 | C26 | O24 | 57.7° | 57.4° |
| C38 | C25 | O24 | 115.3° | 116.3° |
| C25 | C38 | H381 | 112.0° | 109.5° |
| C25 | C38 | H382 | 111.3° | 109.5° |
| C25 | C38 | H383 | 111.3° | 109.4° |
| C25 | O24 | C26 | 64.0° | 64.3° |
| C27 | C26 | O24 | 115.3° | 117.5° |
| C26 | C27 | C28 | 128.5° | 120.0° |
| C26 | C27 | H27 | 122.8° | 120.0° |
| C28 | C27 | H27 | 108.7° | 120.0° |
| C27 | C28 | C29 | 128.4° | 120.0° |
| C27 | C28 | H28 | 109.7° | 120.0° |
| C29 | C28 | H28 | 121.9° | 120.0° |
| C28 | C29 | C30 | 119.3° | 120.0° |
| C28 | C29 | C39 | 118.0° | 120.0° |
| C30 | C29 | C39 | 122.7° | 120.0° |
| C29 | C30 | C31 | 127.9° | 120.0° |
| C29 | C30 | H30 | 112.2° | 120.0° |
| C29 | C39 | H391 | 118.1° | 109.4° |
| C29 | C39 | H392 | 109.1° | 109.6° |
| C29 | C39 | H393 | 109.1° | 109.5° |
| C31 | C30 | H30 | 120.0° | 120.0° |
| C30 | C31 | C32 | 121.7° | 120.0° |
| C30 | C31 | H31 | 122.6° | 120.0° |
| C32 | C31 | H31 | 115.7° | 120.0° |
| C31 | C32 | C33 | 128.5° | 120.0° |
| C31 | C32 | H32 | 110.8° | 120.0° |
| C33 | C32 | H32 | 120.7° | 120.0° |
| C32 | C33 | C34 | 117.6° | 120.0° |
| C32 | C33 | C40 | 117.9° | 120.0° |
| C34 | C33 | C40 | 124.5° | 120.0° |
| C33 | C34 | C35 | 127.8° | 120.1° |
| C33 | C34 | H34 | 112.4° | 120.0° |
| C33 | C40 | H401 | 118.0° | 109.4° |
| C33 | C40 | H402 | 109.1° | 109.4° |
| C33 | C40 | H403 | 109.1° | 109.4° |
| C35 | C34 | H34 | 119.8° | 120.0° |
| C34 | C35 | H35 | 123.0° | 119.9° |
| H361 | C36 | H362 | 113.0° | 109.5° |
| H361 | C36 | H363 | 113.0° | 109.5° |
| H362 | C36 | H363 | 97.4° | 109.5° |
| H371 | C37 | H372 | 112.7° | 109.5° |
| H371 | C37 | H373 | 112.7° | 109.5° |
| H372 | C37 | H373 | 97.8° | 109.5° |
| H381 | C38 | H382 | 111.2° | 109.5° |
| H381 | C38 | H383 | 111.3° | 109.4° |
| H382 | C38 | H383 | 99.0° | 109.5° |
| H391 | C39 | H392 | 109.1° | 109.5° |
| H391 | C39 | H393 | 109.1° | 109.4° |
| H392 | C39 | H393 | 100.9° | 109.5° |
| H401 | C40 | H402 | 109.2° | 109.5° |
| H401 | C40 | H403 | 109.2° | 109.5° |
| H402 | C40 | H403 | 100.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C16 | 118.7° | 119.7° |
| C2 | C1 | C6 | C17 | 120.7° | 119.9° |
| C2 | C1 | C16 | C17 | 119.2° | 120.6° |
| C1 | C2 | C3 | H21 | 125.2° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 114.6° | 120.1° |
| C1 | C2 | C3 | C4 | 47.0° | 63.6° |
| C1 | C2 | C3 | O3 | 167.3° | 176.4° |
| C1 | C2 | C3 | H3 | 72.1° | 56.5° |
| C2 | C1 | C6 | C5 | 50.0° | 51.6° |
| C2 | C1 | C6 | C7 | 123.5° | 128.6° |
| C2 | C1 | C16 | H161 | 179.9° | 179.1° |
| C2 | C1 | C16 | H162 | 54.7° | 61.0° |
| C2 | C1 | C16 | H163 | 54.8° | 59.0° |
| C2 | C1 | C17 | H171 | 180.0° | 179.1° |
| C2 | C1 | C17 | H172 | 54.7° | 59.1° |
| C2 | C1 | C17 | H173 | 54.7° | 60.8° |
| C6 | C1 | C16 | C17 | 122.2° | 120.4° |
| C6 | C1 | C2 | C3 | 47.5° | 54.6° |
| C6 | C1 | C2 | H21 | 77.7° | 65.3° |
| C6 | C1 | C2 | H22 | 172.8° | 174.6° |
| C1 | C6 | C5 | C4 | 50.9° | 51.6° |
| C1 | C6 | C5 | C7 | 173.5° | 179.8° |
| C1 | C6 | C5 | C18 | 171.1° | 171.2° |
| C1 | C6 | C5 | O4 | 68.5° | 68.1° |
| C1 | C6 | C7 | C8 | 82.6° | 85.9° |
| C6 | C1 | C16 | H161 | 61.4° | 60.0° |
| C6 | C1 | C16 | H162 | 173.3° | 180.0° |
| C6 | C1 | C16 | H163 | 63.8° | 60.0° |
| C6 | C1 | C17 | H171 | 61.1° | 59.9° |
| C6 | C1 | C17 | H172 | 64.2° | 60.0° |
| C6 | C1 | C17 | H173 | 173.6° | 180.0° |
| C16 | C1 | C2 | C3 | 169.4° | 174.3° |
| C16 | C1 | C2 | H21 | 44.2° | 54.4° |
| C16 | C1 | C2 | H22 | 65.3° | 65.7° |
| C16 | C1 | C6 | C5 | 168.7° | 171.3° |
| C16 | C1 | C6 | C7 | 4.8° | 8.9° |
| C1 | C16 | H161 | H162 | 125.3° | 120.0° |
| C1 | C16 | H161 | H163 | 125.2° | 120.1° |
| C1 | C16 | H162 | H163 | 118.8° | 120.0° |
| C16 | C1 | C17 | H171 | 62.5° | 60.4° |
| C16 | C1 | C17 | H172 | 172.2° | 179.6° |
| C16 | C1 | C17 | H173 | 62.7° | 59.6° |
| C17 | C1 | C2 | C3 | 73.2° | 65.2° |
| C17 | C1 | C2 | H21 | 161.6° | 174.9° |
| C17 | C1 | C2 | H22 | 52.1° | 54.8° |
| C17 | C1 | C6 | C5 | 70.7° | 68.4° |
| C17 | C1 | C6 | C7 | 115.8° | 111.4° |
| C17 | C1 | C16 | H161 | 60.8° | 60.3° |
| C17 | C1 | C16 | H162 | 64.5° | 59.6° |
| C17 | C1 | C16 | H163 | 174.0° | 179.6° |
| C1 | C17 | H171 | H172 | 125.2° | 120.0° |
| C1 | C17 | H171 | H173 | 125.2° | 120.1° |
| C1 | C17 | H172 | H173 | 117.7° | 120.0° |
| C3 | C2 | H21 | H22 | 114.6° | 120.0° |
| C2 | C3 | C4 | O3 | 120.3° | 120.1° |
| C2 | C3 | C4 | H3 | 119.1° | 120.1° |
| C2 | C3 | O3 | H3 | 119.1° | 119.9° |
| C2 | C3 | C4 | C5 | 47.2° | 63.7° |
| C2 | C3 | C4 | H41 | 78.1° | 56.4° |
| C2 | C3 | C4 | H42 | 172.5° | 176.4° |
| C2 | C3 | O3 | HO3 | 179.9° | 180.0° |
| H21 | C2 | C3 | C4 | 78.2° | 56.4° |
| H21 | C2 | C3 | O3 | 42.1° | 63.6° |
| H21 | C2 | C3 | H3 | 162.6° | 176.5° |
| H22 | C2 | C3 | C4 | 172.4° | 176.4° |
| H22 | C2 | C3 | O3 | 67.4° | 56.4° |
| H22 | C2 | C3 | H3 | 53.2° | 63.5° |
| C4 | C3 | O3 | H3 | 119.2° | 119.8° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 115.0° | 120.0° |
| C3 | C4 | C5 | C6 | 48.4° | 54.8° |
| C3 | C4 | C5 | C18 | 171.4° | 174.4° |
| C3 | C4 | C5 | O4 | 71.1° | 65.1° |
| C4 | C3 | O3 | HO3 | 58.3° | 59.7° |
| O3 | C3 | C4 | C5 | 167.5° | 176.2° |
| O3 | C3 | C4 | H41 | 42.3° | 63.7° |
| O3 | C3 | C4 | H42 | 67.2° | 56.3° |
| H3 | C3 | C4 | C5 | 71.9° | 56.4° |
| H3 | C3 | C4 | H41 | 162.8° | 176.5° |
| H3 | C3 | C4 | H42 | 53.4° | 63.5° |
| H3 | C3 | O3 | HO3 | 60.9° | 60.1° |
| C5 | C4 | H41 | H42 | 115.0° | 120.0° |
| C4 | C5 | C6 | C18 | 120.1° | 119.6° |
| C4 | C5 | C6 | O4 | 119.4° | 119.7° |
| C4 | C5 | C18 | O4 | 118.6° | 120.4° |
| C4 | C5 | C6 | C7 | 122.6° | 128.6° |
| C4 | C5 | C18 | H181 | 180.0° | 60.0° |
| C4 | C5 | C18 | H182 | 54.8° | 179.9° |
| C4 | C5 | C18 | H183 | 54.7° | 60.0° |
| C4 | C5 | O4 | HO4 | 180.0° | 60.0° |
| H41 | C4 | C5 | C6 | 76.9° | 65.2° |
| H41 | C4 | C5 | C18 | 46.1° | 54.3° |
| H41 | C4 | C5 | O4 | 163.6° | 174.9° |
| H42 | C4 | C5 | C6 | 173.7° | 174.8° |
| H42 | C4 | C5 | C18 | 63.3° | 65.7° |
| H42 | C4 | C5 | O4 | 54.2° | 54.9° |
| C6 | C5 | C18 | O4 | 121.5° | 120.8° |
| C5 | C6 | C7 | C8 | 90.7° | 93.9° |
| C6 | C5 | C18 | H181 | 60.1° | 178.8° |
| C6 | C5 | C18 | H182 | 65.1° | 61.3° |
| C6 | C5 | C18 | H183 | 174.6° | 58.7° |
| C6 | C5 | O4 | HO4 | 61.5° | 179.0° |
| C18 | C5 | C6 | C7 | 2.4° | 9.0° |
| C5 | C18 | H181 | H182 | 125.3° | 120.0° |
| C5 | C18 | H181 | H183 | 125.3° | 120.0° |
| C5 | C18 | H182 | H183 | 118.5° | 120.0° |
| C18 | C5 | O4 | HO4 | 62.1° | 60.4° |
| O4 | C5 | C6 | C7 | 118.0° | 111.7° |
| O4 | C5 | C18 | H181 | 61.4° | 60.5° |
| O4 | C5 | C18 | H182 | 173.4° | 59.5° |
| O4 | C5 | C18 | H183 | 63.9° | 179.5° |
| C6 | C7 | C8 | C9 | 2.4° | 4.1° |
| C6 | C7 | C8 | H8 | 177.6° | 176.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 177.3° | 180.0° |
| C7 | C8 | C9 | C19 | 15.3° | 0.1° |
| C8 | C9 | C10 | C19 | 160.8° | 180.0° |
| C8 | C9 | C10 | C11 | 160.5° | 180.0° |
| C8 | C9 | C10 | H10 | 19.5° | 0.0° |
| C8 | C9 | C19 | H191 | 180.0° | 0.0° |
| C8 | C9 | C19 | H192 | 54.7° | 120.0° |
| C8 | C9 | C19 | H193 | 54.8° | 120.0° |
| H8 | C8 | C9 | C10 | 2.7° | 0.1° |
| H8 | C8 | C9 | C19 | 164.7° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 177.6° | 180.0° |
| C9 | C10 | C11 | H11 | 2.4° | 0.0° |
| C10 | C9 | C19 | H191 | 19.1° | 180.0° |
| C10 | C9 | C19 | H192 | 144.4° | 60.0° |
| C10 | C9 | C19 | H193 | 106.0° | 60.0° |
| C19 | C9 | C10 | C11 | 0.3° | 0.0° |
| C19 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C19 | H191 | H192 | 125.3° | 120.0° |
| C9 | C19 | H191 | H193 | 125.2° | 120.0° |
| C9 | C19 | H192 | H193 | 115.3° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 177.5° | 174.9° |
| C10 | C11 | C12 | H12 | 2.5° | 5.1° |
| H10 | C10 | C11 | C12 | 2.4° | 0.1° |
| H10 | C10 | C11 | H11 | 177.6° | 179.9° |
| C11 | C12 | C13 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 176.8° | 174.9° |
| C11 | C12 | C13 | C20 | 0.3° | 5.1° |
| H11 | C11 | C12 | C13 | 2.5° | 5.1° |
| H11 | C11 | C12 | H12 | 177.5° | 174.9° |
| C12 | C13 | C14 | C20 | 177.0° | 179.9° |
| C12 | C13 | C14 | C15 | 175.6° | 180.0° |
| C12 | C13 | C14 | H14 | 4.4° | 0.1° |
| C12 | C13 | C20 | H201 | 180.0° | 5.1° |
| C12 | C13 | C20 | H202 | 54.8° | 125.2° |
| C12 | C13 | C20 | H203 | 54.7° | 114.9° |
| H12 | C12 | C13 | C14 | 3.2° | 5.0° |
| H12 | C12 | C13 | C20 | 179.6° | 174.9° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C35 | 177.9° | 180.0° |
| C13 | C14 | C15 | H15 | 2.2° | 0.0° |
| C14 | C13 | C20 | H201 | 3.1° | 174.9° |
| C14 | C13 | C20 | H202 | 128.3° | 54.9° |
| C14 | C13 | C20 | H203 | 122.2° | 65.1° |
| C20 | C13 | C14 | C15 | 1.4° | 0.0° |
| C20 | C13 | C14 | H14 | 178.7° | 180.0° |
| C13 | C20 | H201 | H202 | 125.2° | 120.0° |
| C13 | C20 | H201 | H203 | 125.3° | 120.0° |
| C13 | C20 | H202 | H203 | 114.9° | 119.9° |
| C14 | C15 | C35 | H15 | 180.0° | 180.0° |
| C14 | C15 | C35 | C34 | 174.0° | 180.0° |
| C14 | C15 | C35 | H35 | 6.0° | 0.0° |
| H14 | C14 | C15 | C35 | 2.1° | 0.0° |
| H14 | C14 | C15 | H15 | 177.9° | 180.0° |
| C15 | C35 | C34 | C33 | 179.9° | 180.0° |
| C15 | C35 | C34 | H35 | 180.0° | 180.0° |
| C15 | C35 | C34 | H34 | 0.1° | 0.1° |
| H15 | C15 | C35 | C34 | 6.0° | 0.0° |
| H15 | C15 | C35 | H35 | 174.0° | 180.0° |
| H161 | C16 | H162 | H163 | 118.7° | 120.0° |
| H171 | C17 | H172 | H173 | 117.8° | 120.0° |
| H181 | C18 | H182 | H183 | 118.5° | 119.9° |
| H191 | C19 | H192 | H193 | 115.2° | 120.0° |
| H201 | C20 | H202 | H203 | 114.9° | 120.1° |
| C22 | C21 | C26 | C36 | 120.2° | 120.2° |
| C22 | C21 | C26 | C37 | 119.8° | 120.3° |
| C22 | C21 | C36 | C37 | 116.9° | 119.7° |
| C21 | C22 | C23 | H221 | 125.3° | 119.7° |
| C21 | C22 | C23 | H222 | 125.3° | 119.8° |
| C21 | C22 | H221 | H222 | 115.0° | 120.5° |
| C21 | C22 | C23 | C24 | 52.0° | 74.3° |
| C21 | C22 | C23 | O23 | 176.9° | 165.9° |
| C21 | C22 | C23 | H23 | 63.6° | 45.4° |
| C22 | C21 | C26 | C25 | 10.1° | 22.0° |
| C22 | C21 | C26 | C27 | 146.3° | 129.1° |
| C22 | C21 | C26 | O24 | 75.7° | 87.8° |
| C22 | C21 | C36 | H361 | 180.0° | 60.0° |
| C22 | C21 | C36 | H362 | 54.7° | 60.0° |
| C22 | C21 | C36 | H363 | 54.7° | 180.0° |
| C22 | C21 | C37 | H371 | 180.0° | 59.9° |
| C22 | C21 | C37 | H372 | 54.7° | 180.0° |
| C22 | C21 | C37 | H373 | 54.8° | 60.0° |
| C26 | C21 | C36 | C37 | 120.4° | 119.6° |
| C26 | C21 | C22 | C23 | 35.5° | 54.6° |
| C26 | C21 | C22 | H221 | 89.8° | 174.3° |
| C26 | C21 | C22 | H222 | 160.8° | 65.1° |
| C21 | C26 | C25 | C24 | 0.1° | 6.0° |
| C21 | C26 | C25 | C27 | 155.6° | 150.6° |
| C21 | C26 | C25 | O24 | 101.3° | 102.9° |
| C21 | C26 | C25 | C38 | 156.8° | 151.1° |
| C21 | C26 | C27 | O24 | 137.6° | 142.5° |
| C21 | C26 | C27 | C28 | 107.9° | 91.0° |
| C21 | C26 | C27 | H27 | 72.1° | 88.9° |
| C26 | C21 | C36 | H361 | 57.2° | 179.3° |
| C26 | C21 | C36 | H362 | 177.5° | 60.7° |
| C26 | C21 | C36 | H363 | 68.1° | 59.3° |
| C26 | C21 | C37 | H371 | 58.0° | 179.3° |
| C26 | C21 | C37 | H372 | 67.3° | 59.2° |
| C26 | C21 | C37 | H373 | 176.8° | 60.7° |
| C36 | C21 | C22 | C23 | 158.0° | 174.8° |
| C36 | C21 | C22 | H221 | 32.8° | 65.6° |
| C36 | C21 | C22 | H222 | 76.7° | 55.0° |
| C36 | C21 | C26 | C25 | 130.3° | 142.1° |
| C36 | C21 | C26 | C27 | 26.1° | 8.9° |
| C36 | C21 | C26 | O24 | 164.1° | 152.0° |
| C21 | C36 | H361 | H362 | 125.3° | 120.0° |
| C21 | C36 | H361 | H363 | 125.2° | 119.9° |
| C21 | C36 | H362 | H363 | 118.9° | 120.0° |
| C36 | C21 | C37 | H371 | 63.7° | 59.7° |
| C36 | C21 | C37 | H372 | 171.0° | 60.4° |
| C36 | C21 | C37 | H373 | 61.5° | 179.7° |
| C37 | C21 | C22 | C23 | 84.9° | 65.6° |
| C37 | C21 | C22 | H221 | 149.8° | 54.0° |
| C37 | C21 | C22 | H222 | 40.4° | 174.6° |
| C37 | C21 | C26 | C25 | 109.7° | 98.3° |
| C37 | C21 | C26 | C27 | 93.9° | 110.6° |
| C37 | C21 | C26 | O24 | 44.1° | 32.5° |
| C37 | C21 | C36 | H361 | 63.2° | 59.6° |
| C37 | C21 | C36 | H362 | 62.2° | 179.6° |
| C37 | C21 | C36 | H363 | 171.6° | 60.3° |
| C21 | C37 | H371 | H372 | 125.2° | 120.0° |
| C21 | C37 | H371 | H373 | 125.2° | 120.0° |
| C21 | C37 | H372 | H373 | 118.5° | 119.9° |
| C23 | C22 | H221 | H222 | 115.0° | 120.4° |
| C22 | C23 | C24 | O23 | 125.3° | 119.9° |
| C22 | C23 | C24 | H23 | 115.0° | 119.8° |
| C22 | C23 | O23 | H23 | 115.6° | 120.5° |
| C22 | C23 | C24 | C25 | 38.5° | 55.0° |
| C22 | C23 | C24 | H241 | 86.7° | 175.3° |
| C22 | C23 | C24 | H242 | 163.8° | 65.3° |
| C22 | C23 | O23 | H1 | 179.9° | 179.2° |
| H221 | C22 | C23 | C24 | 73.3° | 166.0° |
| H221 | C22 | C23 | O23 | 51.6° | 46.2° |
| H221 | C22 | C23 | H23 | 171.2° | 74.3° |
| H222 | C22 | C23 | C24 | 177.3° | 45.5° |
| H222 | C22 | C23 | O23 | 57.9° | 74.4° |
| H222 | C22 | C23 | H23 | 61.7° | 165.1° |
| C24 | C23 | O23 | H23 | 116.2° | 120.3° |
| C23 | C24 | C25 | H241 | 125.3° | 120.3° |
| C23 | C24 | C25 | H242 | 125.3° | 120.2° |
| C23 | C24 | H241 | H242 | 116.3° | 119.4° |
| C23 | C24 | C25 | C26 | 13.8° | 22.2° |
| C23 | C24 | C25 | C38 | 172.8° | 167.9° |
| C23 | C24 | C25 | O24 | 53.2° | 46.3° |
| C24 | C23 | O23 | H1 | 51.8° | 60.0° |
| O23 | C23 | C24 | C25 | 163.8° | 174.9° |
| O23 | C23 | C24 | H241 | 38.6° | 64.7° |
| O23 | C23 | C24 | H242 | 70.8° | 54.6° |
| H23 | C23 | C24 | C25 | 76.5° | 64.7° |
| H23 | C23 | C24 | H241 | 158.3° | 55.6° |
| H23 | C23 | C24 | H242 | 48.8° | 175.0° |
| H23 | C23 | O23 | H1 | 64.5° | 60.3° |
| C25 | C24 | H241 | H242 | 116.3° | 119.5° |
| C24 | C25 | C26 | C38 | 156.9° | 145.1° |
| C24 | C25 | C26 | O24 | 101.2° | 108.9° |
| C24 | C25 | C38 | O24 | 133.8° | 147.2° |
| C24 | C25 | C26 | C27 | 155.7° | 144.5° |
| C24 | C25 | C38 | H381 | 180.0° | 35.8° |
| C24 | C25 | C38 | H382 | 54.8° | 155.9° |
| C24 | C25 | C38 | H383 | 54.7° | 84.2° |
| H241 | C24 | C25 | C26 | 111.5° | 142.5° |
| H241 | C24 | C25 | C38 | 47.5° | 71.8° |
| H241 | C24 | C25 | O24 | 178.4° | 74.0° |
| H242 | C24 | C25 | C26 | 139.1° | 98.0° |
| H242 | C24 | C25 | C38 | 61.9° | 47.6° |
| H242 | C24 | C25 | O24 | 72.1° | 166.5° |
| C26 | C25 | C38 | O24 | 67.1° | 65.9° |
| C25 | C26 | C27 | O24 | 65.6° | 65.5° |
| C25 | C26 | C27 | C28 | 95.3° | 116.9° |
| C25 | C26 | C27 | H27 | 84.6° | 63.1° |
| C26 | C25 | C38 | H381 | 20.9° | 177.3° |
| C26 | C25 | C38 | H382 | 104.3° | 57.2° |
| C26 | C25 | C38 | H383 | 146.2° | 62.8° |
| C38 | C25 | C26 | C27 | 1.2° | 0.6° |
| C25 | C38 | H381 | H382 | 125.3° | 120.1° |
| C25 | C38 | H381 | H383 | 125.3° | 119.9° |
| C25 | C38 | H382 | H383 | 117.2° | 119.9° |
| O24 | C25 | C38 | H381 | 46.2° | 111.4° |
| O24 | C25 | C38 | H382 | 171.4° | 8.7° |
| O24 | C25 | C38 | H383 | 79.1° | 128.7° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 177.2° | 174.7° |
| C26 | C27 | C28 | H28 | 2.8° | 5.3° |
| O24 | C26 | C27 | C28 | 29.7° | 51.4° |
| O24 | C26 | C27 | H27 | 150.2° | 128.6° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 178.9° | 174.4° |
| C27 | C28 | C29 | C39 | 0.1° | 5.7° |
| H27 | C27 | C28 | C29 | 2.8° | 5.4° |
| H27 | C27 | C28 | H28 | 177.3° | 174.6° |
| C28 | C29 | C30 | C39 | 178.7° | 180.0° |
| C28 | C29 | C30 | C31 | 2.5° | 0.0° |
| C28 | C29 | C30 | H30 | 177.5° | 180.0° |
| C28 | C29 | C39 | H391 | 180.0° | 5.3° |
| C28 | C29 | C39 | H392 | 54.7° | 125.4° |
| C28 | C29 | C39 | H393 | 54.7° | 114.6° |
| H28 | C28 | C29 | C30 | 1.1° | 5.7° |
| H28 | C28 | C29 | C39 | 179.9° | 174.3° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 175.1° | 180.0° |
| C29 | C30 | C31 | H31 | 4.8° | 0.1° |
| C30 | C29 | C39 | H391 | 1.2° | 174.6° |
| C30 | C29 | C39 | H392 | 126.5° | 54.6° |
| C30 | C29 | C39 | H393 | 124.0° | 65.5° |
| C39 | C29 | C30 | C31 | 178.8° | 180.0° |
| C39 | C29 | C30 | H30 | 1.2° | 0.1° |
| C29 | C39 | H391 | H392 | 125.3° | 120.1° |
| C29 | C39 | H391 | H393 | 125.3° | 120.0° |
| C29 | C39 | H392 | H393 | 114.9° | 120.1° |
| C30 | C31 | C32 | H31 | 179.9° | 179.9° |
| C30 | C31 | C32 | C33 | 177.2° | 174.7° |
| C30 | C31 | C32 | H32 | 2.8° | 5.2° |
| H30 | C30 | C31 | C32 | 4.9° | 0.1° |
| H30 | C30 | C31 | H31 | 175.2° | 180.0° |
| C31 | C32 | C33 | H32 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 177.9° | 174.6° |
| C31 | C32 | C33 | C40 | 2.3° | 5.3° |
| H31 | C31 | C32 | C33 | 2.8° | 5.3° |
| H31 | C31 | C32 | H32 | 177.1° | 174.7° |
| C32 | C33 | C34 | C40 | 179.7° | 180.0° |
| C32 | C33 | C34 | C35 | 178.8° | 180.0° |
| C32 | C33 | C34 | H34 | 1.2° | 0.1° |
| C32 | C33 | C40 | H401 | 180.0° | 4.9° |
| C32 | C33 | C40 | H402 | 54.7° | 115.1° |
| C32 | C33 | C40 | H403 | 54.7° | 124.9° |
| H32 | C32 | C33 | C34 | 2.0° | 5.4° |
| H32 | C32 | C33 | C40 | 177.7° | 174.6° |
| C33 | C34 | C35 | H34 | 180.0° | 179.9° |
| C33 | C34 | C35 | H35 | 0.1° | 0.0° |
| C34 | C33 | C40 | H401 | 0.3° | 175.1° |
| C34 | C33 | C40 | H402 | 125.6° | 64.9° |
| C34 | C33 | C40 | H403 | 125.1° | 55.0° |
| C40 | C33 | C34 | C35 | 1.0° | 0.0° |
| C40 | C33 | C34 | H34 | 179.0° | 179.9° |
| C33 | C40 | H401 | H402 | 125.2° | 119.9° |
| C33 | C40 | H401 | H403 | 125.3° | 120.0° |
| C33 | C40 | H402 | H403 | 114.8° | 119.9° |
| H34 | C34 | C35 | H35 | 179.9° | 179.9° |
| H361 | C36 | H362 | H363 | 118.9° | 120.1° |
| H371 | C37 | H372 | H373 | 118.7° | 120.0° |
| H381 | C38 | H382 | H383 | 117.2° | 120.0° |
| H391 | C39 | H392 | H393 | 114.8° | 119.9° |
| H401 | C40 | H402 | H403 | 114.9° | 120.1° |
