XAT
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 | 1.53Å | 1.59Å | |
| C1 | C16 | sing | 1.53Å | 1.53Å | |
| C1 | C17 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.52Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.52Å | 1.53Å | |
| C5 | C18 | sing | 1.53Å | 1.51Å | |
| C5 | O4 | sing | 1.42Å | 1.45Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | O4 | sing | 1.44Å | 1.45Å | |
| C7 | C8 | doub | 1.34Å | 1.34Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.42Å | 1.46Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.36Å | 1.35Å | |
| C9 | C19 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.41Å | 1.43Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.36Å | 1.34Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.40Å | 1.47Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.35Å | |
| C13 | C20 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.40Å | 1.43Å | |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C35 | doub | 1.38Å | 1.33Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| 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 | 1.12Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | C26 | sing | 1.53Å | 1.58Å | |
| C21 | C36 | sing | 1.53Å | 1.51Å | |
| C21 | C37 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| 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 | 1.12Å | |
| C24 | C25 | sing | 1.52Å | 1.51Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| 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 | 1.45Å | |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| C26 | O24 | sing | 1.44Å | 1.45Å | |
| C27 | C28 | doub | 1.34Å | 1.37Å | |
| 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 | 1.41Å | 1.44Å | |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C31 | C32 | doub | 1.37Å | 1.34Å | |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| C32 | C33 | sing | 1.40Å | 1.48Å | |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | C34 | doub | 1.38Å | 1.35Å | |
| C33 | C40 | sing | 1.51Å | 1.51Å | |
| C34 | C35 | sing | 1.40Å | 1.43Å | |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.12Å | |
| C36 | H362 | sing | 1.09Å | 1.12Å | |
| C36 | H363 | sing | 1.09Å | 1.11Å | |
| C37 | H371 | sing | 1.09Å | 1.12Å | |
| C37 | H372 | sing | 1.09Å | 1.12Å | |
| C37 | H373 | sing | 1.09Å | 1.11Å | |
| C38 | H381 | sing | 1.09Å | 1.12Å | |
| C38 | H382 | sing | 1.09Å | 1.11Å | |
| C38 | H383 | sing | 1.09Å | 1.11Å | |
| C39 | H391 | sing | 1.09Å | 1.12Å | |
| C39 | H392 | sing | 1.09Å | 1.11Å | |
| C39 | H393 | sing | 1.09Å | 1.11Å | |
| C40 | H401 | sing | 1.09Å | 1.11Å | |
| C40 | H402 | sing | 1.09Å | 1.12Å | |
| C40 | H403 | sing | 1.09Å | 1.11Å | |
| O23 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 111.9° | 110.2° |
| C2 | C1 | C16 | 107.6° | 109.4° |
| C2 | C1 | C17 | 107.5° | 109.3° |
| C1 | C2 | C3 | 117.3° | 108.6° |
| C1 | C2 | H21 | 109.4° | 109.5° |
| C1 | C2 | H22 | 109.4° | 109.6° |
| C6 | C1 | C16 | 111.3° | 109.4° |
| C6 | C1 | C17 | 109.7° | 109.4° |
| C1 | C6 | C5 | 120.4° | 120.6° |
| C1 | C6 | C7 | 115.6° | 115.5° |
| C1 | C6 | O4 | 114.0° | 115.8° |
| C16 | C1 | C17 | 108.7° | 109.2° |
| C1 | C16 | H161 | 107.6° | 109.5° |
| C1 | C16 | H162 | 112.9° | 109.5° |
| C1 | C16 | H163 | 112.9° | 109.5° |
| C1 | C17 | H171 | 107.4° | 109.5° |
| C1 | C17 | H172 | 112.9° | 109.4° |
| C1 | C17 | H173 | 113.0° | 109.5° |
| C3 | C2 | H21 | 109.3° | 109.6° |
| C3 | C2 | H22 | 109.4° | 109.6° |
| C2 | C3 | C4 | 111.2° | 108.7° |
| C2 | C3 | O3 | 110.4° | 109.6° |
| C2 | C3 | H3 | 107.8° | 109.7° |
| H21 | C2 | H22 | 100.7° | 109.8° |
| C4 | C3 | O3 | 110.0° | 109.6° |
| C4 | C3 | H3 | 108.2° | 109.6° |
| C3 | C4 | C5 | 113.3° | 110.5° |
| C3 | C4 | H41 | 110.8° | 109.3° |
| C3 | C4 | H42 | 110.8° | 109.3° |
| O3 | C3 | H3 | 109.1° | 109.8° |
| C3 | O3 | HO3 | 110.4° | 114.0° |
| C5 | C4 | H41 | 110.8° | 109.2° |
| C5 | C4 | H42 | 110.8° | 109.3° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| C4 | C5 | C18 | 114.0° | 114.9° |
| C4 | C5 | O4 | 114.1° | 120.1° |
| H41 | C4 | H42 | 99.5° | 109.2° |
| C6 | C5 | C18 | 122.0° | 116.3° |
| C6 | C5 | O4 | 58.1° | 58.3° |
| C5 | C6 | C7 | 120.4° | 117.5° |
| C5 | C6 | O4 | 58.0° | 57.4° |
| C18 | C5 | O4 | 114.2° | 115.8° |
| C5 | C18 | H181 | 114.0° | 109.5° |
| C5 | C18 | H182 | 110.5° | 109.5° |
| C5 | C18 | H183 | 110.5° | 109.5° |
| C5 | O4 | C6 | 63.9° | 64.3° |
| C7 | C6 | O4 | 114.3° | 117.5° |
| C6 | C7 | C8 | 123.3° | 120.0° |
| C6 | C7 | H7 | 124.2° | 120.0° |
| C8 | C7 | H7 | 112.6° | 120.0° |
| C7 | C8 | C9 | 128.2° | 120.0° |
| C7 | C8 | H8 | 110.8° | 120.0° |
| C9 | C8 | H8 | 121.0° | 120.0° |
| C8 | C9 | C10 | 117.6° | 120.0° |
| C8 | C9 | C19 | 117.8° | 120.0° |
| C10 | C9 | C19 | 124.6° | 120.0° |
| C9 | C10 | C11 | 126.3° | 120.0° |
| C9 | C10 | H10 | 113.6° | 120.0° |
| C9 | C19 | H191 | 117.8° | 109.4° |
| C9 | C19 | H192 | 109.2° | 109.4° |
| C9 | C19 | H193 | 109.2° | 109.4° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | C12 | 123.9° | 120.0° |
| C10 | C11 | H11 | 121.4° | 120.0° |
| C12 | C11 | H11 | 114.7° | 120.0° |
| C11 | C12 | C13 | 125.9° | 120.0° |
| C11 | C12 | H12 | 111.8° | 120.0° |
| C13 | C12 | H12 | 122.2° | 120.0° |
| C12 | C13 | C14 | 118.0° | 120.0° |
| C12 | C13 | C20 | 117.8° | 120.0° |
| C14 | C13 | C20 | 124.2° | 120.0° |
| C13 | C14 | C15 | 126.5° | 120.0° |
| C13 | C14 | H14 | 113.4° | 120.0° |
| C13 | C20 | H201 | 117.9° | 109.5° |
| C13 | C20 | H202 | 109.2° | 109.5° |
| C13 | C20 | H203 | 109.2° | 109.5° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | C35 | 123.8° | 120.0° |
| C14 | C15 | H15 | 122.3° | 120.0° |
| C35 | C15 | H15 | 114.0° | 120.0° |
| C15 | C35 | C34 | 118.5° | 120.0° |
| C15 | C35 | H35 | 117.1° | 120.0° |
| H161 | C16 | H162 | 112.9° | 109.5° |
| H161 | C16 | H163 | 112.9° | 109.5° |
| H162 | C16 | H163 | 97.5° | 109.4° |
| H171 | C17 | H172 | 113.1° | 109.5° |
| H171 | C17 | H173 | 112.9° | 109.5° |
| H172 | C17 | H173 | 97.5° | 109.4° |
| H181 | C18 | H182 | 110.5° | 109.5° |
| H181 | C18 | H183 | 110.7° | 109.5° |
| H182 | C18 | H183 | 99.7° | 109.4° |
| H191 | C19 | H192 | 109.2° | 109.5° |
| H191 | C19 | H193 | 109.2° | 109.5° |
| H192 | C19 | H193 | 100.9° | 109.5° |
| H201 | C20 | H202 | 109.2° | 109.5° |
| H201 | C20 | H203 | 109.2° | 109.4° |
| H202 | C20 | H203 | 100.8° | 109.5° |
| C22 | C21 | C26 | 113.9° | 110.2° |
| C22 | C21 | C36 | 107.0° | 109.4° |
| C22 | C21 | C37 | 104.5° | 109.3° |
| C21 | C22 | C23 | 120.7° | 108.6° |
| C21 | C22 | H221 | 108.2° | 109.5° |
| C21 | C22 | H222 | 108.2° | 109.6° |
| C26 | C21 | C36 | 110.4° | 109.4° |
| C26 | C21 | C37 | 110.3° | 109.3° |
| C21 | C26 | C25 | 120.1° | 120.6° |
| C21 | C26 | C27 | 116.6° | 115.5° |
| C21 | C26 | O24 | 115.6° | 115.9° |
| C36 | C21 | C37 | 110.5° | 109.2° |
| C21 | C36 | H361 | 107.0° | 109.5° |
| C21 | C36 | H362 | 113.1° | 109.5° |
| C21 | C36 | H363 | 113.1° | 109.5° |
| C21 | C37 | H371 | 104.6° | 109.5° |
| C21 | C37 | H372 | 114.1° | 109.4° |
| C21 | C37 | H373 | 114.1° | 109.5° |
| C23 | C22 | H221 | 108.2° | 109.6° |
| C23 | C22 | H222 | 108.2° | 109.7° |
| C22 | C23 | C24 | 120.6° | 108.7° |
| C22 | C23 | O23 | 109.7° | 109.6° |
| C22 | C23 | H23 | 101.0° | 109.6° |
| H221 | C22 | H222 | 101.7° | 109.8° |
| C24 | C23 | O23 | 109.5° | 109.6° |
| C24 | C23 | H23 | 101.4° | 109.6° |
| C23 | C24 | C25 | 113.9° | 110.5° |
| C23 | C24 | H241 | 110.6° | 109.3° |
| C23 | C24 | H242 | 110.6° | 109.3° |
| O23 | C23 | H23 | 114.4° | 109.7° |
| C23 | O23 | H1 | 109.6° | 114.0° |
| C25 | C24 | H241 | 110.5° | 109.3° |
| C25 | C24 | H242 | 110.6° | 109.3° |
| C24 | C25 | C26 | 121.4° | 119.9° |
| C24 | C25 | C38 | 112.6° | 114.9° |
| C24 | C25 | O24 | 115.9° | 120.1° |
| H241 | C24 | H242 | 99.8° | 109.2° |
| C26 | C25 | C38 | 121.5° | 116.3° |
| C26 | C25 | O24 | 58.1° | 58.3° |
| C25 | C26 | C27 | 117.6° | 117.5° |
| C25 | C26 | O24 | 58.2° | 57.4° |
| C38 | C25 | O24 | 115.8° | 115.8° |
| C25 | C38 | H381 | 112.6° | 109.5° |
| C25 | C38 | H382 | 111.1° | 109.5° |
| C25 | C38 | H383 | 111.1° | 109.5° |
| C25 | O24 | C26 | 63.6° | 64.3° |
| C27 | C26 | O24 | 115.5° | 117.4° |
| C26 | C27 | C28 | 128.4° | 120.0° |
| C26 | C27 | H27 | 121.3° | 120.0° |
| C28 | C27 | H27 | 110.3° | 120.0° |
| C27 | C28 | C29 | 122.7° | 120.0° |
| C27 | C28 | H28 | 114.3° | 120.0° |
| C29 | C28 | H28 | 123.0° | 120.0° |
| C28 | C29 | C30 | 119.6° | 119.9° |
| C28 | C29 | C39 | 117.4° | 120.0° |
| C30 | C29 | C39 | 122.9° | 120.0° |
| C29 | C30 | C31 | 124.4° | 119.9° |
| C29 | C30 | H30 | 114.2° | 120.1° |
| C29 | C39 | H391 | 117.4° | 109.5° |
| C29 | C39 | H392 | 109.3° | 109.5° |
| C29 | C39 | H393 | 109.3° | 109.4° |
| C31 | C30 | H30 | 121.4° | 120.0° |
| C30 | C31 | C32 | 124.2° | 119.9° |
| C30 | C31 | H31 | 121.9° | 120.1° |
| C32 | C31 | H31 | 113.9° | 120.0° |
| C31 | C32 | C33 | 127.0° | 120.0° |
| C31 | C32 | H32 | 111.1° | 120.0° |
| C33 | C32 | H32 | 121.9° | 120.0° |
| C32 | C33 | C34 | 117.4° | 120.0° |
| C32 | C33 | C40 | 118.2° | 120.0° |
| C34 | C33 | C40 | 124.3° | 120.0° |
| C33 | C34 | C35 | 127.6° | 120.0° |
| C33 | C34 | H34 | 112.9° | 120.0° |
| C33 | C40 | H401 | 118.1° | 109.5° |
| C33 | C40 | H402 | 109.1° | 109.5° |
| C33 | C40 | H403 | 109.1° | 109.5° |
| C35 | C34 | H34 | 119.5° | 120.0° |
| C34 | C35 | H35 | 124.5° | 120.0° |
| H361 | C36 | H362 | 113.1° | 109.5° |
| H361 | C36 | H363 | 113.2° | 109.5° |
| H362 | C36 | H363 | 97.4° | 109.5° |
| H371 | C37 | H372 | 114.0° | 109.4° |
| H371 | C37 | H373 | 114.0° | 109.5° |
| H372 | C37 | H373 | 96.3° | 109.5° |
| H381 | C38 | H382 | 111.1° | 109.4° |
| H381 | C38 | H383 | 111.0° | 109.5° |
| H382 | C38 | H383 | 99.3° | 109.5° |
| H391 | C39 | H392 | 109.4° | 109.5° |
| H391 | C39 | H393 | 109.4° | 109.5° |
| H392 | C39 | H393 | 100.8° | 109.5° |
| H401 | C40 | H402 | 109.1° | 109.5° |
| H401 | C40 | H403 | 109.1° | 109.4° |
| H402 | C40 | H403 | 101.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C16 | 120.4° | 120.2° |
| C2 | C1 | C6 | C17 | 119.2° | 120.2° |
| C2 | C1 | C16 | C17 | 116.1° | 119.6° |
| C1 | C2 | C3 | H21 | 125.3° | 119.7° |
| C1 | C2 | C3 | H22 | 125.3° | 119.8° |
| C1 | C2 | H21 | H22 | 115.1° | 120.4° |
| C1 | C2 | C3 | C4 | 58.6° | 74.3° |
| C1 | C2 | C3 | O3 | 179.0° | 166.0° |
| C1 | C2 | C3 | H3 | 59.9° | 45.5° |
| C2 | C1 | C6 | C5 | 4.6° | 21.9° |
| C2 | C1 | C6 | C7 | 154.2° | 129.2° |
| C2 | C1 | C6 | O4 | 70.3° | 87.8° |
| C2 | C1 | C16 | H161 | 180.0° | 60.1° |
| C2 | C1 | C16 | H162 | 54.7° | 179.9° |
| C2 | C1 | C16 | H163 | 54.7° | 60.0° |
| C2 | C1 | C17 | H171 | 179.9° | 60.0° |
| C2 | C1 | C17 | H172 | 54.7° | 180.0° |
| C2 | C1 | C17 | H173 | 54.8° | 60.0° |
| C6 | C1 | C16 | C17 | 121.0° | 119.7° |
| C6 | C1 | C2 | C3 | 34.1° | 54.5° |
| C6 | C1 | C2 | H21 | 91.2° | 65.2° |
| C6 | C1 | C2 | H22 | 159.4° | 174.3° |
| C1 | C6 | C5 | C4 | 0.1° | 6.0° |
| C1 | C6 | C5 | C7 | 157.8° | 150.6° |
| C1 | C6 | C5 | O4 | 101.0° | 102.9° |
| C1 | C6 | C5 | C18 | 158.7° | 151.7° |
| C1 | C6 | C7 | O4 | 135.4° | 142.4° |
| C1 | C6 | C7 | C8 | 113.2° | 94.5° |
| C1 | C6 | C7 | H7 | 66.8° | 85.6° |
| C6 | C1 | C16 | H161 | 57.1° | 60.7° |
| C6 | C1 | C16 | H162 | 177.7° | 59.3° |
| C6 | C1 | C16 | H163 | 68.3° | 179.3° |
| C6 | C1 | C17 | H171 | 58.1° | 179.3° |
| C6 | C1 | C17 | H172 | 67.2° | 59.3° |
| C6 | C1 | C17 | H173 | 176.7° | 60.6° |
| C16 | C1 | C2 | C3 | 156.6° | 174.8° |
| C16 | C1 | C2 | H21 | 31.4° | 55.1° |
| C16 | C1 | C2 | H22 | 78.0° | 65.5° |
| C16 | C1 | C6 | C5 | 125.0° | 142.2° |
| C16 | C1 | C6 | C7 | 33.8° | 9.0° |
| C16 | C1 | C6 | O4 | 169.3° | 152.0° |
| C1 | C16 | H161 | H162 | 125.3° | 120.0° |
| C1 | C16 | H161 | H163 | 125.3° | 120.0° |
| C1 | C16 | H162 | H163 | 118.8° | 120.0° |
| C16 | C1 | C17 | H171 | 63.8° | 59.6° |
| C16 | C1 | C17 | H172 | 170.8° | 60.4° |
| C16 | C1 | C17 | H173 | 61.4° | 179.7° |
| C17 | C1 | C2 | C3 | 86.5° | 65.7° |
| C17 | C1 | C2 | H21 | 148.3° | 174.6° |
| C17 | C1 | C2 | H22 | 38.9° | 54.1° |
| C17 | C1 | C6 | C5 | 114.6° | 98.2° |
| C17 | C1 | C6 | C7 | 86.6° | 110.6° |
| C17 | C1 | C6 | O4 | 48.9° | 32.4° |
| C17 | C1 | C16 | H161 | 63.9° | 179.6° |
| C17 | C1 | C16 | H162 | 61.3° | 60.3° |
| C17 | C1 | C16 | H163 | 170.8° | 59.6° |
| C1 | C17 | H171 | H172 | 125.3° | 120.0° |
| C1 | C17 | H171 | H173 | 125.2° | 120.1° |
| C1 | C17 | H172 | H173 | 118.9° | 120.0° |
| C3 | C2 | H21 | H22 | 115.1° | 120.5° |
| C2 | C3 | C4 | O3 | 122.6° | 119.7° |
| C2 | C3 | C4 | H3 | 118.2° | 119.8° |
| C2 | C3 | O3 | H3 | 118.3° | 120.5° |
| C2 | C3 | C4 | C5 | 50.3° | 55.0° |
| C2 | C3 | C4 | H41 | 74.9° | 65.2° |
| C2 | C3 | C4 | H42 | 175.6° | 175.3° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| H21 | C2 | C3 | C4 | 66.7° | 45.4° |
| H21 | C2 | C3 | O3 | 55.7° | 74.3° |
| H21 | C2 | C3 | H3 | 174.8° | 165.1° |
| H22 | C2 | C3 | C4 | 176.1° | 166.0° |
| H22 | C2 | C3 | O3 | 53.7° | 46.2° |
| H22 | C2 | C3 | H3 | 65.4° | 74.3° |
| C4 | C3 | O3 | H3 | 118.6° | 120.4° |
| C3 | C4 | C5 | H41 | 125.2° | 120.2° |
| C3 | C4 | C5 | H42 | 125.3° | 120.3° |
| C3 | C4 | H41 | H42 | 116.6° | 119.5° |
| C3 | C4 | C5 | C6 | 22.9° | 22.2° |
| C3 | C4 | C5 | C18 | 176.7° | 168.3° |
| C3 | C4 | C5 | O4 | 43.0° | 46.3° |
| C4 | C3 | O3 | HO3 | 56.9° | 60.8° |
| O3 | C3 | C4 | C5 | 173.0° | 174.7° |
| O3 | C3 | C4 | H41 | 47.7° | 54.5° |
| O3 | C3 | C4 | H42 | 61.8° | 65.0° |
| H3 | C3 | C4 | C5 | 67.9° | 64.8° |
| H3 | C3 | C4 | H41 | 166.8° | 175.0° |
| H3 | C3 | C4 | H42 | 57.4° | 55.5° |
| H3 | C3 | O3 | HO3 | 61.7° | 59.5° |
| C5 | C4 | H41 | H42 | 116.7° | 119.4° |
| C4 | C5 | C6 | C18 | 158.8° | 145.7° |
| C4 | C5 | C6 | O4 | 100.8° | 108.9° |
| C4 | C5 | C18 | O4 | 133.6° | 146.9° |
| C4 | C5 | C6 | C7 | 157.9° | 144.6° |
| C4 | C5 | C18 | H181 | 179.9° | 34.4° |
| C4 | C5 | C18 | H182 | 54.7° | 154.4° |
| C4 | C5 | C18 | H183 | 54.7° | 85.6° |
| H41 | C4 | C5 | C6 | 102.3° | 98.0° |
| H41 | C4 | C5 | C18 | 58.1° | 48.1° |
| H41 | C4 | C5 | O4 | 168.3° | 166.5° |
| H42 | C4 | C5 | C6 | 148.2° | 142.5° |
| H42 | C4 | C5 | C18 | 51.4° | 71.3° |
| H42 | C4 | C5 | O4 | 82.2° | 74.0° |
| C6 | C5 | C18 | O4 | 66.3° | 65.7° |
| C5 | C6 | C7 | O4 | 65.8° | 65.5° |
| C5 | C6 | C7 | C8 | 88.0° | 113.5° |
| C5 | C6 | C7 | H7 | 92.0° | 66.4° |
| C6 | C5 | C18 | H181 | 19.8° | 178.2° |
| C6 | C5 | C18 | H182 | 105.4° | 58.2° |
| C6 | C5 | C18 | H183 | 145.2° | 61.8° |
| C18 | C5 | C6 | C7 | 0.9° | 1.1° |
| C5 | C18 | H181 | H182 | 125.2° | 120.0° |
| C5 | C18 | H181 | H183 | 125.3° | 120.0° |
| C5 | C18 | H182 | H183 | 116.4° | 120.0° |
| O4 | C5 | C18 | H181 | 46.5° | 112.5° |
| O4 | C5 | C18 | H182 | 171.7° | 7.5° |
| O4 | C5 | C18 | H183 | 78.9° | 127.5° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 175.5° | 180.0° |
| C6 | C7 | C8 | H8 | 4.5° | 0.1° |
| O4 | C6 | C7 | C8 | 22.2° | 47.9° |
| O4 | C6 | C7 | H7 | 157.8° | 132.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 178.1° | 180.0° |
| C7 | C8 | C9 | C19 | 0.1° | 0.1° |
| H7 | C7 | C8 | C9 | 4.5° | 0.1° |
| H7 | C7 | C8 | H8 | 175.5° | 180.0° |
| C8 | C9 | C10 | C19 | 177.8° | 180.0° |
| C8 | C9 | C10 | C11 | 175.7° | 180.0° |
| C8 | C9 | C10 | H10 | 4.3° | 0.0° |
| C8 | C9 | C19 | H191 | 180.0° | 90.0° |
| C8 | C9 | C19 | H192 | 54.7° | 150.0° |
| C8 | C9 | C19 | H193 | 54.7° | 30.0° |
| H8 | C8 | C9 | C10 | 1.9° | 0.1° |
| H8 | C8 | C9 | C19 | 179.8° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 0.2° | 0.0° |
| C10 | C9 | C19 | H191 | 2.2° | 90.0° |
| C10 | C9 | C19 | H192 | 123.1° | 30.0° |
| C10 | C9 | C19 | H193 | 127.5° | 150.0° |
| C19 | C9 | C10 | C11 | 2.1° | 0.0° |
| C19 | C9 | C10 | H10 | 177.9° | 180.0° |
| C9 | C19 | H191 | H192 | 125.3° | 120.0° |
| C9 | C19 | H191 | H193 | 125.3° | 119.9° |
| C9 | C19 | H192 | H193 | 115.0° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 174.7° | 180.0° |
| C10 | C11 | C12 | H12 | 5.3° | 0.0° |
| H10 | C10 | C11 | C12 | 0.3° | 0.0° |
| H10 | C10 | C11 | H11 | 179.7° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 178.3° | 180.0° |
| C11 | C12 | C13 | C20 | 1.6° | 0.0° |
| H11 | C11 | C12 | C13 | 5.3° | 0.0° |
| H11 | C11 | C12 | H12 | 174.7° | 179.9° |
| C12 | C13 | C14 | C20 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 179.0° | 180.0° |
| C12 | C13 | C14 | H14 | 0.9° | 0.0° |
| C12 | C13 | C20 | H201 | 180.0° | 90.0° |
| C12 | C13 | C20 | H202 | 54.7° | 150.0° |
| C12 | C13 | C20 | H203 | 54.7° | 30.0° |
| H12 | C12 | C13 | C14 | 1.7° | 0.0° |
| H12 | C12 | C13 | C20 | 178.4° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C35 | 176.7° | 180.0° |
| C13 | C14 | C15 | H15 | 3.2° | 0.0° |
| C14 | C13 | C20 | H201 | 0.1° | 90.0° |
| C14 | C13 | C20 | H202 | 125.3° | 30.0° |
| C14 | C13 | C20 | H203 | 125.2° | 150.0° |
| C20 | C13 | C14 | C15 | 1.0° | 0.0° |
| C20 | C13 | C14 | H14 | 179.0° | 180.0° |
| C13 | C20 | H201 | H202 | 125.3° | 120.0° |
| C13 | C20 | H201 | H203 | 125.3° | 120.0° |
| C13 | C20 | H202 | H203 | 115.0° | 120.0° |
| C14 | C15 | C35 | H15 | 180.0° | 180.0° |
| C14 | C15 | C35 | C34 | 177.1° | 180.0° |
| C14 | C15 | C35 | H35 | 2.9° | 0.0° |
| H14 | C14 | C15 | C35 | 3.3° | 0.0° |
| H14 | C14 | C15 | H15 | 176.8° | 180.0° |
| C15 | C35 | C34 | C33 | 179.4° | 180.0° |
| C15 | C35 | C34 | H35 | 180.0° | 180.0° |
| C15 | C35 | C34 | H34 | 0.6° | 0.0° |
| H15 | C15 | C35 | C34 | 2.9° | 0.0° |
| H15 | C15 | C35 | H35 | 177.1° | 180.0° |
| H161 | C16 | H162 | H163 | 118.8° | 120.0° |
| H171 | C17 | H172 | H173 | 118.9° | 120.0° |
| H181 | C18 | H182 | H183 | 116.5° | 120.0° |
| H191 | C19 | H192 | H193 | 114.9° | 120.1° |
| H201 | C20 | H202 | H203 | 114.9° | 120.0° |
| C22 | C21 | C26 | C36 | 120.4° | 120.3° |
| C22 | C21 | C26 | C37 | 117.2° | 120.1° |
| C22 | C21 | C36 | C37 | 113.3° | 119.6° |
| C21 | C22 | C23 | H221 | 125.3° | 119.6° |
| C21 | C22 | C23 | H222 | 125.2° | 119.8° |
| C21 | C22 | H221 | H222 | 113.8° | 120.4° |
| C21 | C22 | C23 | C24 | 11.3° | 74.3° |
| C21 | C22 | C23 | O23 | 139.8° | 166.0° |
| C21 | C22 | C23 | H23 | 99.1° | 45.5° |
| C22 | C21 | C26 | C25 | 20.5° | 21.9° |
| C22 | C21 | C26 | C27 | 173.2° | 129.2° |
| C22 | C21 | C26 | O24 | 46.1° | 87.7° |
| C22 | C21 | C36 | H361 | 180.0° | 60.0° |
| C22 | C21 | C36 | H362 | 54.8° | 180.0° |
| C22 | C21 | C36 | H363 | 54.7° | 59.9° |
| C22 | C21 | C37 | H371 | 180.0° | 60.0° |
| C22 | C21 | C37 | H372 | 54.7° | 180.0° |
| C22 | C21 | C37 | H373 | 54.7° | 60.0° |
| C26 | C21 | C36 | C37 | 122.3° | 119.7° |
| C26 | C21 | C22 | C23 | 14.6° | 54.5° |
| C26 | C21 | C22 | H221 | 139.9° | 65.2° |
| C26 | C21 | C22 | H222 | 110.6° | 174.3° |
| C21 | C26 | C25 | C24 | 0.3° | 6.0° |
| C21 | C26 | C25 | C27 | 152.5° | 150.6° |
| C21 | C26 | C25 | O24 | 103.2° | 102.9° |
| C21 | C26 | C25 | C38 | 154.1° | 151.7° |
| C21 | C26 | C27 | O24 | 140.7° | 142.5° |
| C21 | C26 | C27 | C28 | 87.8° | 94.4° |
| C21 | C26 | C27 | H27 | 92.2° | 85.6° |
| C26 | C21 | C36 | H361 | 55.6° | 60.7° |
| C26 | C21 | C36 | H362 | 179.2° | 59.3° |
| C26 | C21 | C36 | H363 | 69.7° | 179.3° |
| C26 | C21 | C37 | H371 | 57.2° | 179.3° |
| C26 | C21 | C37 | H372 | 68.1° | 59.4° |
| C26 | C21 | C37 | H373 | 177.6° | 60.7° |
| C36 | C21 | C22 | C23 | 107.6° | 174.8° |
| C36 | C21 | C22 | H221 | 17.7° | 55.1° |
| C36 | C21 | C22 | H222 | 127.1° | 65.4° |
| C36 | C21 | C26 | C25 | 99.9° | 142.2° |
| C36 | C21 | C26 | C27 | 52.8° | 9.0° |
| C36 | C21 | C26 | O24 | 166.5° | 152.0° |
| C21 | C36 | H361 | H362 | 125.2° | 120.0° |
| C21 | C36 | H361 | H363 | 125.3° | 120.0° |
| C21 | C36 | H362 | H363 | 119.0° | 120.0° |
| C36 | C21 | C37 | H371 | 65.2° | 59.6° |
| C36 | C21 | C37 | H372 | 169.6° | 60.3° |
| C36 | C21 | C37 | H373 | 60.1° | 179.7° |
| C37 | C21 | C22 | C23 | 135.1° | 65.7° |
| C37 | C21 | C22 | H221 | 99.6° | 174.7° |
| C37 | C21 | C22 | H222 | 9.9° | 54.2° |
| C37 | C21 | C26 | C25 | 137.7° | 98.2° |
| C37 | C21 | C26 | C27 | 69.6° | 110.6° |
| C37 | C21 | C26 | O24 | 71.0° | 32.4° |
| C37 | C21 | C36 | H361 | 66.7° | 179.6° |
| C37 | C21 | C36 | H362 | 58.5° | 60.4° |
| C37 | C21 | C36 | H363 | 168.0° | 59.6° |
| C21 | C37 | H371 | H372 | 125.3° | 119.9° |
| C21 | C37 | H371 | H373 | 125.3° | 120.1° |
| C21 | C37 | H372 | H373 | 120.0° | 120.0° |
| C23 | C22 | H221 | H222 | 113.8° | 120.5° |
| C22 | C23 | C24 | O23 | 128.6° | 119.8° |
| C22 | C23 | C24 | H23 | 110.3° | 119.8° |
| C22 | C23 | O23 | H23 | 112.7° | 120.4° |
| C22 | C23 | C24 | C25 | 31.3° | 55.0° |
| C22 | C23 | C24 | H241 | 93.9° | 65.2° |
| C22 | C23 | C24 | H242 | 156.6° | 175.3° |
| C22 | C23 | O23 | H1 | 180.0° | 180.0° |
| H221 | C22 | C23 | C24 | 114.0° | 45.4° |
| H221 | C22 | C23 | O23 | 14.5° | 74.4° |
| H221 | C22 | C23 | H23 | 135.6° | 165.2° |
| H222 | C22 | C23 | C24 | 136.6° | 166.0° |
| H222 | C22 | C23 | O23 | 94.9° | 46.2° |
| H222 | C22 | C23 | H23 | 26.1° | 74.3° |
| C24 | C23 | O23 | H23 | 112.9° | 120.4° |
| C23 | C24 | C25 | H241 | 125.3° | 120.3° |
| C23 | C24 | C25 | H242 | 125.2° | 120.3° |
| C23 | C24 | H241 | H242 | 116.5° | 119.5° |
| C23 | C24 | C25 | C26 | 25.3° | 22.2° |
| C23 | C24 | C25 | C38 | 178.2° | 168.3° |
| C23 | C24 | C25 | O24 | 41.7° | 46.3° |
| C24 | C23 | O23 | H1 | 45.6° | 60.8° |
| O23 | C23 | C24 | C25 | 159.9° | 174.8° |
| O23 | C23 | C24 | H241 | 34.7° | 54.5° |
| O23 | C23 | C24 | H242 | 74.8° | 65.0° |
| H23 | C23 | C24 | C25 | 78.9° | 64.8° |
| H23 | C23 | C24 | H241 | 155.9° | 175.0° |
| H23 | C23 | C24 | H242 | 46.3° | 55.5° |
| H23 | C23 | O23 | H1 | 67.3° | 59.6° |
| C25 | C24 | H241 | H242 | 116.4° | 119.4° |
| C24 | C25 | C26 | C38 | 154.4° | 145.6° |
| C24 | C25 | C26 | O24 | 102.9° | 109.0° |
| C24 | C25 | C38 | O24 | 136.6° | 146.9° |
| C24 | C25 | C26 | C27 | 152.7° | 144.6° |
| C24 | C25 | C38 | H381 | 180.0° | 34.4° |
| C24 | C25 | C38 | H382 | 54.8° | 154.4° |
| C24 | C25 | C38 | H383 | 54.8° | 85.6° |
| H241 | C24 | C25 | C26 | 100.0° | 98.0° |
| H241 | C24 | C25 | C38 | 56.5° | 48.1° |
| H241 | C24 | C25 | O24 | 166.9° | 166.5° |
| H242 | C24 | C25 | C26 | 150.5° | 142.5° |
| H242 | C24 | C25 | C38 | 53.0° | 71.4° |
| H242 | C24 | C25 | O24 | 83.6° | 74.0° |
| C26 | C25 | C38 | O24 | 67.0° | 65.7° |
| C25 | C26 | C27 | O24 | 65.9° | 65.5° |
| C25 | C26 | C27 | C28 | 118.8° | 113.5° |
| C25 | C26 | C27 | H27 | 61.2° | 66.5° |
| C26 | C25 | C38 | H381 | 23.6° | 178.2° |
| C26 | C25 | C38 | H382 | 101.7° | 58.2° |
| C26 | C25 | C38 | H383 | 148.8° | 61.8° |
| C38 | C25 | C26 | C27 | 1.7° | 1.1° |
| C25 | C38 | H381 | H382 | 125.3° | 120.0° |
| C25 | C38 | H381 | H383 | 125.2° | 120.0° |
| C25 | C38 | H382 | H383 | 117.0° | 120.0° |
| O24 | C25 | C38 | H381 | 43.4° | 112.5° |
| O24 | C25 | C38 | H382 | 168.6° | 7.4° |
| O24 | C25 | C38 | H383 | 81.8° | 127.5° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 178.8° | 180.0° |
| C26 | C27 | C28 | H28 | 1.2° | 0.0° |
| O24 | C26 | C27 | C28 | 52.9° | 48.0° |
| O24 | C26 | C27 | H27 | 127.1° | 132.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 177.0° | 180.0° |
| C27 | C28 | C29 | C39 | 0.3° | 0.0° |
| H27 | C27 | C28 | C29 | 1.2° | 0.0° |
| H27 | C27 | C28 | H28 | 178.8° | 179.9° |
| C28 | C29 | C30 | C39 | 177.1° | 179.9° |
| C28 | C29 | C30 | C31 | 175.2° | 180.0° |
| C28 | C29 | C30 | H30 | 4.8° | 0.1° |
| C28 | C29 | C39 | H391 | 180.0° | 90.0° |
| C28 | C29 | C39 | H392 | 54.8° | 150.0° |
| C28 | C29 | C39 | H393 | 54.7° | 30.0° |
| H28 | C28 | C29 | C30 | 3.0° | 0.1° |
| H28 | C28 | C29 | C39 | 179.7° | 180.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 174.5° | 180.0° |
| C29 | C30 | C31 | H31 | 5.5° | 0.1° |
| C30 | C29 | C39 | H391 | 2.8° | 90.0° |
| C30 | C29 | C39 | H392 | 122.4° | 30.0° |
| C30 | C29 | C39 | H393 | 128.1° | 149.9° |
| C39 | C29 | C30 | C31 | 1.9° | 0.1° |
| C39 | C29 | C30 | H30 | 178.1° | 180.0° |
| C29 | C39 | H391 | H392 | 125.2° | 120.0° |
| C29 | C39 | H391 | H393 | 125.2° | 120.0° |
| C29 | C39 | H392 | H393 | 115.0° | 120.0° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 176.4° | 180.0° |
| C30 | C31 | C32 | H32 | 3.6° | 0.0° |
| H30 | C30 | C31 | C32 | 5.5° | 0.1° |
| H30 | C30 | C31 | H31 | 174.5° | 180.0° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 175.7° | 180.0° |
| C31 | C32 | C33 | C40 | 1.3° | 0.0° |
| H31 | C31 | C32 | C33 | 3.6° | 0.0° |
| H31 | C31 | C32 | H32 | 176.4° | 179.9° |
| C32 | C33 | C34 | C40 | 176.8° | 180.0° |
| C32 | C33 | C34 | C35 | 175.5° | 180.0° |
| C32 | C33 | C34 | H34 | 4.5° | 0.0° |
| C32 | C33 | C40 | H401 | 180.0° | 89.9° |
| C32 | C33 | C40 | H402 | 54.8° | 150.0° |
| C32 | C33 | C40 | H403 | 54.7° | 30.0° |
| H32 | C32 | C33 | C34 | 4.3° | 0.0° |
| H32 | C32 | C33 | C40 | 178.7° | 180.0° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | H35 | 0.6° | 0.0° |
| C34 | C33 | C40 | H401 | 3.2° | 90.1° |
| C34 | C33 | C40 | H402 | 122.0° | 30.0° |
| C34 | C33 | C40 | H403 | 128.5° | 150.0° |
| C40 | C33 | C34 | C35 | 1.3° | 0.0° |
| C40 | C33 | C34 | H34 | 178.7° | 180.0° |
| C33 | C40 | H401 | H402 | 125.2° | 120.1° |
| C33 | C40 | H401 | H403 | 125.2° | 120.0° |
| C33 | C40 | H402 | H403 | 114.8° | 120.1° |
| H34 | C34 | C35 | H35 | 179.4° | NaN° |
| H361 | C36 | H362 | H363 | 119.1° | 120.0° |
| H371 | C37 | H372 | H373 | 119.9° | 120.0° |
| H381 | C38 | H382 | H383 | 116.9° | 120.0° |
| H391 | C39 | H392 | H393 | 115.2° | 120.1° |
| H401 | C40 | H402 | H403 | 114.8° | 119.9° |
