JEF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C38 | O12 | sing | 1.43Å | 0.00Å | |
| C38 | H381 | sing | 1.09Å | 0.00Å | |
| C38 | H382 | sing | 1.09Å | 0.00Å | |
| C38 | H383 | sing | 1.09Å | 0.00Å | |
| O12 | C37 | sing | 1.43Å | 0.00Å | |
| C37 | C36 | sing | 1.53Å | 0.00Å | |
| C37 | H371 | sing | 1.09Å | 0.00Å | |
| C37 | H372 | sing | 1.09Å | 0.00Å | |
| C36 | O11 | sing | 1.43Å | 0.00Å | |
| C36 | H361 | sing | 1.09Å | 0.00Å | |
| C36 | H362 | sing | 1.09Å | 0.00Å | |
| C33 | C34 | sing | 1.53Å | 0.00Å | |
| C33 | C32 | sing | 1.53Å | 0.00Å | |
| C33 | H33 | sing | 1.09Å | 0.00Å | |
| C34 | H341 | sing | 1.09Å | 0.00Å | |
| C34 | H342 | sing | 1.09Å | 0.00Å | |
| C34 | H343 | sing | 1.09Å | 0.00Å | |
| C32 | O10 | sing | 1.43Å | 0.00Å | |
| C32 | H321 | sing | 1.09Å | 0.00Å | |
| C32 | H322 | sing | 1.09Å | 0.00Å | |
| O10 | C19 | sing | 1.43Å | 80.45Å | |
| C19 | C40 | sing | 1.53Å | 80.45Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 0.00Å | |
| C40 | H402 | sing | 1.09Å | 0.00Å | |
| C40 | H403 | sing | 1.09Å | 0.00Å | |
| C20 | O | sing | 1.43Å | 1.44Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| O | C | sing | 1.43Å | 1.47Å | |
| C | C18 | sing | 1.53Å | 1.56Å | |
| C | C17 | sing | 1.53Å | 1.54Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C17 | OH | sing | 1.43Å | 1.44Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| OH | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13A | sing | 1.09Å | 1.10Å | |
| C3 | O2 | sing | 1.43Å | 1.46Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| O2 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C4 | O3 | sing | 1.43Å | 1.45Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| O3 | C7 | sing | 1.43Å | 1.46Å | |
| C7 | C9 | sing | 1.53Å | 1.56Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C8 | O4 | sing | 1.43Å | 1.43Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| O4 | C11 | sing | 1.43Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C10 | O5 | sing | 1.43Å | 1.44Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| O5 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | C15 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C14 | O6 | sing | 1.43Å | 1.44Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| O6 | C16 | sing | 1.43Å | 1.44Å | |
| C16 | C30 | sing | 1.53Å | 71.74Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 0.00Å | |
| C30 | N1 | sing | 1.47Å | 0.00Å | |
| C30 | H30 | sing | 1.09Å | 0.00Å | |
| C31 | H311 | sing | 1.09Å | 0.00Å | |
| C31 | H312 | sing | 1.09Å | 0.00Å | |
| C31 | H313 | sing | 1.09Å | 0.00Å | |
| N1 | HN11 | sing | 1.01Å | 0.00Å | |
| N1 | HN12 | sing | 1.01Å | 0.00Å | |
| C33 | O11 | sing | 1.43Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C38 | H381 | 90.0° | 109.5° |
| O12 | C38 | H382 | 90.0° | 109.5° |
| O12 | C38 | H383 | 90.0° | 109.5° |
| C38 | O12 | C37 | 90.0° | 114.0° |
| H381 | C38 | H382 | 90.0° | 109.5° |
| H381 | C38 | H383 | 90.0° | 109.4° |
| H382 | C38 | H383 | 90.0° | 109.4° |
| O12 | C37 | C36 | 90.0° | 109.5° |
| O12 | C37 | H371 | 90.0° | 109.5° |
| O12 | C37 | H372 | 90.0° | 109.5° |
| C36 | C37 | H371 | 90.0° | 109.5° |
| C36 | C37 | H372 | 90.0° | 109.4° |
| C37 | C36 | O11 | 90.0° | 109.5° |
| C37 | C36 | H361 | 90.0° | 109.5° |
| C37 | C36 | H362 | 90.0° | 109.5° |
| H371 | C37 | H372 | 90.0° | 109.4° |
| O11 | C36 | H361 | 90.0° | 109.4° |
| O11 | C36 | H362 | 90.0° | 109.4° |
| C36 | O11 | C33 | 90.0° | 114.0° |
| H361 | C36 | H362 | 90.0° | 109.5° |
| C34 | C33 | C32 | 90.0° | 109.5° |
| C34 | C33 | H33 | 90.0° | 109.5° |
| C33 | C34 | H341 | 90.0° | 109.5° |
| C33 | C34 | H342 | 90.0° | 109.5° |
| C33 | C34 | H343 | 90.0° | 109.5° |
| C34 | C33 | O11 | 90.0° | 109.5° |
| C32 | C33 | H33 | 90.0° | 109.5° |
| C33 | C32 | O10 | 90.0° | 109.5° |
| C33 | C32 | H321 | 90.0° | 109.5° |
| C33 | C32 | H322 | 90.0° | 109.4° |
| C32 | C33 | O11 | 90.0° | 109.5° |
| H33 | C33 | O11 | 90.0° | 109.4° |
| H341 | C34 | H342 | 90.0° | 109.5° |
| H341 | C34 | H343 | 90.0° | 109.5° |
| H342 | C34 | H343 | 90.0° | 109.4° |
| O10 | C32 | H321 | 90.0° | 109.4° |
| O10 | C32 | H322 | 90.0° | 109.5° |
| C32 | O10 | C19 | 90.0° | 114.0° |
| H321 | C32 | H322 | 90.0° | 109.5° |
| O10 | C19 | C40 | 0.0° | 109.5° |
| O10 | C19 | C20 | 19.0° | 109.5° |
| O10 | C19 | H19 | 173.7° | 109.5° |
| C40 | C19 | C20 | 19.0° | 109.4° |
| C40 | C19 | H19 | 173.7° | 109.5° |
| C19 | C40 | H401 | 90.0° | 109.5° |
| C19 | C40 | H402 | 90.0° | 109.4° |
| C19 | C40 | H403 | 90.0° | 109.5° |
| C20 | C19 | H19 | 167.3° | 109.5° |
| C19 | C20 | O | 109.2° | 109.5° |
| C19 | C20 | H201 | 109.6° | 109.5° |
| C19 | C20 | H202 | 109.6° | 109.5° |
| H401 | C40 | H402 | 90.0° | 109.4° |
| H401 | C40 | H403 | 90.0° | 109.5° |
| H402 | C40 | H403 | 90.0° | 109.5° |
| O | C20 | H201 | 109.6° | 109.4° |
| O | C20 | H202 | 109.6° | 109.5° |
| C20 | O | C | 112.3° | 114.0° |
| H201 | C20 | H202 | 109.2° | 109.5° |
| O | C | C18 | 123.2° | 109.5° |
| O | C | C17 | 113.2° | 109.4° |
| O | C | H | 96.2° | 109.5° |
| C18 | C | C17 | 114.0° | 109.5° |
| C18 | C | H | 94.7° | 109.5° |
| C | C18 | H181 | 109.5° | 109.4° |
| C | C18 | H182 | 109.5° | 109.4° |
| C | C18 | H183 | 109.4° | 109.5° |
| C17 | C | H | 111.2° | 109.4° |
| C | C17 | OH | 109.9° | 109.5° |
| C | C17 | H171 | 109.3° | 109.4° |
| C | C17 | H172 | 109.2° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| OH | C17 | H171 | 109.3° | 109.4° |
| OH | C17 | H172 | 109.2° | 109.5° |
| C17 | OH | C2 | 109.9° | 114.0° |
| H171 | C17 | H172 | 109.8° | 109.5° |
| OH | C2 | C1 | 140.2° | 109.5° |
| OH | C2 | C3 | 110.2° | 109.5° |
| OH | C2 | H2 | 69.3° | 109.5° |
| C1 | C2 | C3 | 109.7° | 109.4° |
| C1 | C2 | H2 | 70.9° | 109.5° |
| C2 | C1 | H11A | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13A | 109.4° | 109.5° |
| C3 | C2 | H2 | 179.1° | 109.5° |
| C2 | C3 | O2 | 110.8° | 109.5° |
| C2 | C3 | H31 | 109.0° | 109.5° |
| C2 | C3 | H32 | 108.7° | 109.5° |
| H11A | C1 | H12 | 109.5° | 109.4° |
| H11A | C1 | H13A | 109.5° | 109.5° |
| H12 | C1 | H13A | 109.5° | 109.5° |
| O2 | C3 | H31 | 109.0° | 109.5° |
| O2 | C3 | H32 | 108.7° | 109.4° |
| C3 | O2 | C5 | 109.5° | 114.0° |
| H31 | C3 | H32 | 110.5° | 109.4° |
| O2 | C5 | C6 | 110.0° | 109.5° |
| O2 | C5 | C4 | 111.5° | 109.5° |
| O2 | C5 | H5 | 107.7° | 109.4° |
| C6 | C5 | C4 | 109.3° | 109.5° |
| C6 | C5 | H5 | 109.9° | 109.4° |
| C5 | C6 | H61 | 109.5° | 109.4° |
| C5 | C6 | H62 | 109.4° | 109.5° |
| C5 | C6 | H63 | 109.5° | 109.5° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| C5 | C4 | O3 | 108.5° | 109.5° |
| C5 | C4 | H41 | 109.8° | 109.5° |
| C5 | C4 | H42 | 110.0° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.4° | 109.4° |
| H62 | C6 | H63 | 109.5° | 109.5° |
| O3 | C4 | H41 | 109.8° | 109.5° |
| O3 | C4 | H42 | 110.0° | 109.5° |
| C4 | O3 | C7 | 119.0° | 114.0° |
| H41 | C4 | H42 | 108.7° | 109.5° |
| O3 | C7 | C9 | 117.2° | 109.5° |
| O3 | C7 | C8 | 109.2° | 109.5° |
| O3 | C7 | H7 | 103.6° | 109.5° |
| C9 | C7 | C8 | 107.6° | 109.4° |
| C9 | C7 | H7 | 105.4° | 109.5° |
| C7 | C9 | H91 | 109.5° | 109.5° |
| C7 | C9 | H92 | 109.4° | 109.5° |
| C7 | C9 | H93 | 109.5° | 109.5° |
| C8 | C7 | H7 | 114.0° | 109.5° |
| C7 | C8 | O4 | 107.3° | 109.5° |
| C7 | C8 | H81 | 110.2° | 109.5° |
| C7 | C8 | H82 | 110.6° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.5° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| O4 | C8 | H81 | 110.2° | 109.4° |
| O4 | C8 | H82 | 110.7° | 109.5° |
| C8 | O4 | C11 | 116.9° | 114.0° |
| H81 | C8 | H82 | 107.9° | 109.4° |
| O4 | C11 | C12 | 115.1° | 109.5° |
| O4 | C11 | C10 | 106.2° | 109.5° |
| O4 | C11 | H11 | 107.6° | 109.5° |
| C12 | C11 | C10 | 108.4° | 109.5° |
| C12 | C11 | H11 | 105.3° | 109.4° |
| C11 | C12 | H121 | 109.5° | 109.4° |
| C11 | C12 | H122 | 109.4° | 109.5° |
| C11 | C12 | H123 | 109.4° | 109.5° |
| C10 | C11 | H11 | 114.4° | 109.5° |
| C11 | C10 | O5 | 108.4° | 109.4° |
| C11 | C10 | H101 | 109.8° | 109.5° |
| C11 | C10 | H102 | 110.0° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| O5 | C10 | H101 | 109.8° | 109.5° |
| O5 | C10 | H102 | 110.1° | 109.5° |
| C10 | O5 | C13 | 116.3° | 114.0° |
| H101 | C10 | H102 | 108.7° | 109.5° |
| O5 | C13 | C15 | 114.9° | 109.4° |
| O5 | C13 | C14 | 106.8° | 109.5° |
| O5 | C13 | H13 | 107.3° | 109.5° |
| C15 | C13 | C14 | 108.3° | 109.5° |
| C15 | C13 | H13 | 105.7° | 109.5° |
| C13 | C15 | H151 | 109.5° | 109.5° |
| C13 | C15 | H152 | 109.4° | 109.5° |
| C13 | C15 | H153 | 109.5° | 109.4° |
| C14 | C13 | H13 | 114.0° | 109.5° |
| C13 | C14 | O6 | 109.3° | 109.4° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.4° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| O6 | C14 | H141 | 109.5° | 109.4° |
| O6 | C14 | H142 | 109.6° | 109.5° |
| C14 | O6 | C16 | 110.1° | 114.0° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| O6 | C16 | C30 | 29.5° | 109.5° |
| O6 | C16 | H161 | 152.2° | 109.5° |
| O6 | C16 | H162 | 154.0° | 109.5° |
| C30 | C16 | H161 | 152.2° | 109.4° |
| C30 | C16 | H162 | 154.0° | 109.5° |
| C16 | C30 | C31 | 90.0° | 109.5° |
| C16 | C30 | N1 | 90.0° | 109.5° |
| C16 | C30 | H30 | 90.0° | 109.5° |
| H161 | C16 | H162 | 45.4° | 109.5° |
| C31 | C30 | N1 | 90.0° | 109.4° |
| C31 | C30 | H30 | 90.0° | 109.4° |
| C30 | C31 | H311 | 90.0° | 109.5° |
| C30 | C31 | H312 | 90.0° | 109.4° |
| C30 | C31 | H313 | 90.0° | 109.5° |
| N1 | C30 | H30 | 90.0° | 109.5° |
| C30 | N1 | HN11 | 90.0° | 111.0° |
| C30 | N1 | HN12 | 90.0° | 111.0° |
| H311 | C31 | H312 | 90.0° | 109.4° |
| H311 | C31 | H313 | 90.0° | 109.5° |
| H312 | C31 | H313 | 90.0° | 109.5° |
| HN11 | N1 | HN12 | 90.0° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C38 | H381 | H382 | 90.0° | 120.1° |
| O12 | C38 | H381 | H383 | 90.0° | 120.0° |
| O12 | C38 | H382 | H383 | 90.0° | 120.0° |
| C38 | O12 | C37 | C36 | 90.0° | 175.0° |
| C38 | O12 | C37 | H371 | 90.0° | 54.9° |
| C38 | O12 | C37 | H372 | 90.0° | 65.0° |
| H381 | C38 | H382 | H383 | 90.0° | 119.9° |
| H381 | C38 | O12 | C37 | 90.0° | 65.0° |
| H382 | C38 | O12 | C37 | 90.0° | 55.0° |
| H383 | C38 | O12 | C37 | 90.0° | 175.0° |
| O12 | C37 | C36 | H371 | 90.0° | 120.1° |
| O12 | C37 | C36 | H372 | 90.0° | 120.0° |
| O12 | C37 | H371 | H372 | 90.0° | 120.0° |
| O12 | C37 | C36 | O11 | 90.0° | 64.8° |
| O12 | C37 | C36 | H361 | 90.0° | 175.2° |
| O12 | C37 | C36 | H362 | 90.0° | 55.1° |
| C36 | C37 | H371 | H372 | 90.0° | 120.0° |
| C37 | C36 | O11 | H361 | 90.0° | 120.0° |
| C37 | C36 | O11 | H362 | 90.0° | 120.0° |
| C37 | C36 | H361 | H362 | 90.0° | 120.1° |
| C37 | C36 | O11 | C33 | 90.0° | 175.0° |
| H371 | C37 | C36 | O11 | 90.0° | 55.2° |
| H371 | C37 | C36 | H361 | 90.0° | 64.7° |
| H371 | C37 | C36 | H362 | 90.0° | 175.2° |
| H372 | C37 | C36 | O11 | 90.0° | 175.2° |
| H372 | C37 | C36 | H361 | 90.0° | 55.2° |
| H372 | C37 | C36 | H362 | 90.0° | 64.8° |
| O11 | C36 | H361 | H362 | 90.0° | 119.9° |
| C36 | O11 | C33 | C34 | 90.0° | 93.7° |
| C36 | O11 | C33 | C32 | 90.0° | 146.4° |
| C36 | O11 | C33 | H33 | 90.0° | 26.3° |
| H361 | C36 | O11 | C33 | 90.0° | 55.0° |
| H362 | C36 | O11 | C33 | 90.0° | 65.0° |
| C34 | C33 | C32 | H33 | 90.0° | 120.1° |
| C34 | C33 | C32 | O11 | 90.0° | 120.0° |
| C34 | C33 | H33 | O11 | 90.0° | 120.0° |
| C33 | C34 | H341 | H342 | 90.0° | 120.0° |
| C33 | C34 | H341 | H343 | 90.0° | 120.0° |
| C33 | C34 | H342 | H343 | 90.0° | 120.0° |
| C34 | C33 | C32 | O10 | 90.0° | 55.6° |
| C34 | C33 | C32 | H321 | 90.0° | 175.6° |
| C34 | C33 | C32 | H322 | 90.0° | 64.4° |
| C32 | C33 | H33 | O11 | 90.0° | 120.0° |
| C32 | C33 | C34 | H341 | 90.0° | 64.6° |
| C32 | C33 | C34 | H342 | 90.0° | 175.4° |
| C32 | C33 | C34 | H343 | 90.0° | 55.4° |
| C33 | C32 | O10 | H321 | 90.0° | 120.0° |
| C33 | C32 | O10 | H322 | 90.0° | 120.0° |
| C33 | C32 | H321 | H322 | 90.0° | 120.0° |
| C33 | C32 | O10 | C19 | 90.0° | 175.4° |
| H33 | C33 | C34 | H341 | 90.0° | 55.5° |
| H33 | C33 | C34 | H342 | 90.0° | 64.5° |
| H33 | C33 | C34 | H343 | 90.0° | 175.5° |
| H33 | C33 | C32 | O10 | 90.0° | 175.7° |
| H33 | C33 | C32 | H321 | 90.0° | 64.3° |
| H33 | C33 | C32 | H322 | 90.0° | 55.7° |
| H341 | C34 | H342 | H343 | 90.0° | 120.0° |
| H341 | C34 | C33 | O11 | 90.0° | 175.4° |
| H342 | C34 | C33 | O11 | 90.0° | 55.4° |
| H343 | C34 | C33 | O11 | 90.0° | 64.6° |
| O10 | C32 | H321 | H322 | 90.0° | 120.0° |
| C32 | O10 | C19 | C40 | 90.0° | 93.4° |
| C32 | O10 | C19 | C20 | 90.0° | 146.6° |
| C32 | O10 | C19 | H19 | 90.0° | 26.7° |
| O10 | C32 | C33 | O11 | 90.0° | 64.4° |
| H321 | C32 | O10 | C19 | 90.0° | 64.6° |
| H321 | C32 | C33 | O11 | 90.0° | 55.6° |
| H322 | C32 | O10 | C19 | 90.0° | 55.4° |
| H322 | C32 | C33 | O11 | 90.0° | 175.6° |
| O10 | C19 | C40 | C20 | 90.0° | 120.0° |
| O10 | C19 | C40 | H19 | 90.0° | 120.0° |
| O10 | C19 | C20 | H19 | 179.9° | 120.0° |
| O10 | C19 | C40 | H401 | 90.0° | 180.0° |
| O10 | C19 | C40 | H402 | 90.0° | 60.0° |
| O10 | C19 | C40 | H403 | 90.0° | 60.0° |
| O10 | C19 | C20 | O | 10.3° | 64.4° |
| O10 | C19 | C20 | H201 | 130.3° | 55.5° |
| O10 | C19 | C20 | H202 | 109.8° | 175.5° |
| C40 | C19 | C20 | H19 | 179.9° | 120.0° |
| C19 | C40 | H401 | H402 | 90.0° | 119.9° |
| C19 | C40 | H401 | H403 | 90.0° | 120.0° |
| C19 | C40 | H402 | H403 | 90.0° | 120.0° |
| C40 | C19 | C20 | O | 10.3° | 55.6° |
| C40 | C19 | C20 | H201 | 130.3° | 175.6° |
| C40 | C19 | C20 | H202 | 109.8° | 64.4° |
| C20 | C19 | C40 | H401 | 90.0° | 60.0° |
| C20 | C19 | C40 | H402 | 90.0° | 180.0° |
| C20 | C19 | C40 | H403 | 90.0° | 60.0° |
| C19 | C20 | O | H201 | 120.0° | 120.0° |
| C19 | C20 | O | H202 | 120.1° | 120.1° |
| C19 | C20 | H201 | H202 | 120.1° | 120.0° |
| C19 | C20 | O | C | 179.9° | 175.1° |
| H19 | C19 | C40 | H401 | 90.0° | 59.9° |
| H19 | C19 | C40 | H402 | 90.0° | 60.0° |
| H19 | C19 | C40 | H403 | 90.0° | 180.0° |
| H19 | C19 | C20 | O | 169.6° | 175.6° |
| H19 | C19 | C20 | H201 | 49.6° | 64.4° |
| H19 | C19 | C20 | H202 | 70.3° | 55.5° |
| H401 | C40 | H402 | H403 | 90.0° | 120.0° |
| O | C20 | H201 | H202 | 120.1° | 120.0° |
| C20 | O | C | C18 | 36.3° | 94.2° |
| C20 | O | C | C17 | 179.6° | 145.8° |
| C20 | O | C | H | 63.4° | 25.9° |
| H201 | C20 | O | C | 59.9° | 65.0° |
| H202 | C20 | O | C | 60.0° | 55.0° |
| O | C | C18 | C17 | 143.8° | 120.0° |
| O | C | C18 | H | 100.5° | 120.1° |
| O | C | C17 | H | 106.9° | 120.0° |
| O | C | C18 | H181 | 27.5° | 59.9° |
| O | C | C18 | H182 | 92.5° | 60.0° |
| O | C | C18 | H183 | 147.5° | 180.0° |
| O | C | C17 | OH | 153.2° | 64.2° |
| O | C | C17 | H171 | 33.2° | 175.9° |
| O | C | C17 | H172 | 86.9° | 55.9° |
| C18 | C | C17 | H | 105.6° | 120.0° |
| C | C18 | H181 | H182 | 120.0° | 119.9° |
| C | C18 | H181 | H183 | 120.0° | 120.0° |
| C | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | C | C17 | OH | 59.3° | 55.8° |
| C18 | C | C17 | H171 | 179.3° | 64.1° |
| C18 | C | C17 | H172 | 60.5° | 175.9° |
| C17 | C | C18 | H181 | 116.3° | 60.0° |
| C17 | C | C18 | H182 | 123.7° | 179.9° |
| C17 | C | C18 | H183 | 3.7° | 60.0° |
| C | C17 | OH | H171 | 120.0° | 119.9° |
| C | C17 | OH | H172 | 119.8° | 120.1° |
| C | C17 | H171 | H172 | 119.8° | 120.0° |
| C | C17 | OH | C2 | 174.2° | 175.6° |
| H | C | C18 | H181 | 128.0° | 180.0° |
| H | C | C18 | H182 | 8.0° | 60.1° |
| H | C | C18 | H183 | 112.0° | 60.0° |
| H | C | C17 | OH | 46.3° | 175.9° |
| H | C | C17 | H171 | 73.7° | 55.9° |
| H | C | C17 | H172 | 166.1° | 64.1° |
| H181 | C18 | H182 | H183 | 120.0° | 120.1° |
| OH | C17 | H171 | H172 | 119.8° | 120.0° |
| C17 | OH | C2 | C1 | 81.8° | 93.5° |
| C17 | OH | C2 | C3 | 98.6° | 146.5° |
| C17 | OH | C2 | H2 | 80.7° | 26.5° |
| H171 | C17 | OH | C2 | 54.2° | 55.7° |
| H172 | C17 | OH | C2 | 65.9° | 64.3° |
| OH | C2 | C1 | C3 | 179.6° | 120.0° |
| OH | C2 | C1 | H2 | 1.1° | 120.0° |
| OH | C2 | C3 | H2 | 53.2° | 120.0° |
| OH | C2 | C1 | H11A | 106.8° | 59.9° |
| OH | C2 | C1 | H12 | 13.2° | 60.0° |
| OH | C2 | C1 | H13A | 133.2° | 180.0° |
| OH | C2 | C3 | O2 | 55.9° | 64.9° |
| OH | C2 | C3 | H31 | 176.0° | 175.1° |
| OH | C2 | C3 | H32 | 63.5° | 55.1° |
| C1 | C2 | C3 | H2 | 127.1° | 120.0° |
| C2 | C1 | H11A | H12 | 120.0° | 120.0° |
| C2 | C1 | H11A | H13A | 120.0° | 120.1° |
| C2 | C1 | H12 | H13A | 120.0° | 120.1° |
| C1 | C2 | C3 | O2 | 123.8° | 55.1° |
| C1 | C2 | C3 | H31 | 3.8° | 65.0° |
| C1 | C2 | C3 | H32 | 116.7° | 175.0° |
| C3 | C2 | C1 | H11A | 72.8° | 60.0° |
| C3 | C2 | C1 | H12 | 167.2° | 180.0° |
| C3 | C2 | C1 | H13A | 47.2° | 60.0° |
| C2 | C3 | O2 | H31 | 120.0° | 120.0° |
| C2 | C3 | O2 | H32 | 119.4° | 120.0° |
| C2 | C3 | H31 | H32 | 119.5° | 120.0° |
| C2 | C3 | O2 | C5 | 172.4° | 174.9° |
| H2 | C2 | C1 | H11A | 107.9° | 179.9° |
| H2 | C2 | C1 | H12 | 12.1° | 60.0° |
| H2 | C2 | C1 | H13A | 132.1° | 60.0° |
| H2 | C2 | C3 | O2 | 109.1° | 175.1° |
| H2 | C2 | C3 | H31 | 130.9° | 55.0° |
| H2 | C2 | C3 | H32 | 10.3° | 65.0° |
| H11A | C1 | H12 | H13A | 120.0° | 120.0° |
| O2 | C3 | H31 | H32 | 119.5° | 119.9° |
| C3 | O2 | C5 | C6 | 135.2° | 154.6° |
| C3 | O2 | C5 | C4 | 103.4° | 85.4° |
| C3 | O2 | C5 | H5 | 15.4° | 34.6° |
| H31 | C3 | O2 | C5 | 67.6° | 65.0° |
| H32 | C3 | O2 | C5 | 53.0° | 54.9° |
| O2 | C5 | C6 | C4 | 122.7° | 120.0° |
| O2 | C5 | C6 | H5 | 118.4° | 120.0° |
| O2 | C5 | C4 | H5 | 118.4° | 120.0° |
| O2 | C5 | C6 | H61 | 86.1° | 60.0° |
| O2 | C5 | C6 | H62 | 33.9° | 180.0° |
| O2 | C5 | C6 | H63 | 154.0° | 59.9° |
| O2 | C5 | C4 | O3 | 28.2° | 64.6° |
| O2 | C5 | C4 | H41 | 91.8° | 55.4° |
| O2 | C5 | C4 | H42 | 148.6° | 175.4° |
| C6 | C5 | C4 | H5 | 119.8° | 120.0° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H63 | 120.0° | 119.9° |
| C5 | C6 | H62 | H63 | 120.0° | 120.0° |
| C6 | C5 | C4 | O3 | 93.6° | 55.4° |
| C6 | C5 | C4 | H41 | 146.4° | 175.4° |
| C6 | C5 | C4 | H42 | 26.8° | 64.6° |
| C4 | C5 | C6 | H61 | 151.2° | 60.0° |
| C4 | C5 | C6 | H62 | 88.7° | 60.0° |
| C4 | C5 | C6 | H63 | 31.3° | 179.9° |
| C5 | C4 | O3 | H41 | 120.0° | 120.0° |
| C5 | C4 | O3 | H42 | 120.4° | 119.9° |
| C5 | C4 | H41 | H42 | 120.4° | 120.0° |
| C5 | C4 | O3 | C7 | 166.8° | 175.6° |
| H5 | C5 | C6 | H61 | 32.4° | 179.9° |
| H5 | C5 | C6 | H62 | 152.4° | 60.0° |
| H5 | C5 | C6 | H63 | 87.6° | 60.0° |
| H5 | C5 | C4 | O3 | 146.6° | 175.4° |
| H5 | C5 | C4 | H41 | 26.6° | 64.6° |
| H5 | C5 | C4 | H42 | 93.0° | 55.4° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
| O3 | C4 | H41 | H42 | 120.4° | 120.0° |
| C4 | O3 | C7 | C9 | 49.5° | 86.0° |
| C4 | O3 | C7 | C8 | 73.1° | 154.0° |
| C4 | O3 | C7 | H7 | 165.1° | 34.0° |
| H41 | C4 | O3 | C7 | 46.8° | 64.4° |
| H42 | C4 | O3 | C7 | 72.8° | 55.7° |
| O3 | C7 | C9 | C8 | 123.4° | 120.0° |
| O3 | C7 | C9 | H7 | 114.6° | 120.0° |
| O3 | C7 | C8 | H7 | 115.3° | 120.0° |
| O3 | C7 | C9 | H91 | 138.4° | 60.0° |
| O3 | C7 | C9 | H92 | 18.4° | 180.0° |
| O3 | C7 | C9 | H93 | 101.6° | 60.0° |
| O3 | C7 | C8 | O4 | 78.0° | 64.0° |
| O3 | C7 | C8 | H81 | 162.0° | 55.9° |
| O3 | C7 | C8 | H82 | 42.8° | 175.9° |
| C9 | C7 | C8 | H7 | 116.5° | 120.0° |
| C7 | C9 | H91 | H92 | 120.0° | 120.0° |
| C7 | C9 | H91 | H93 | 120.0° | 120.0° |
| C7 | C9 | H92 | H93 | 120.0° | 120.0° |
| C9 | C7 | C8 | O4 | 153.8° | 55.9° |
| C9 | C7 | C8 | H81 | 33.8° | 175.9° |
| C9 | C7 | C8 | H82 | 85.4° | 64.1° |
| C8 | C7 | C9 | H91 | 98.2° | 60.0° |
| C8 | C7 | C9 | H92 | 141.8° | 60.0° |
| C8 | C7 | C9 | H93 | 21.8° | 180.0° |
| C7 | C8 | O4 | H81 | 120.0° | 120.0° |
| C7 | C8 | O4 | H82 | 120.8° | 120.0° |
| C7 | C8 | H81 | H82 | 120.8° | 120.0° |
| C7 | C8 | O4 | C11 | 155.3° | 175.1° |
| H7 | C7 | C9 | H91 | 23.8° | 180.0° |
| H7 | C7 | C9 | H92 | 96.2° | 60.0° |
| H7 | C7 | C9 | H93 | 143.8° | 60.0° |
| H7 | C7 | C8 | O4 | 37.3° | 175.9° |
| H7 | C7 | C8 | H81 | 82.7° | 64.1° |
| H7 | C7 | C8 | H82 | 158.1° | 55.9° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
| O4 | C8 | H81 | H82 | 120.9° | 120.0° |
| C8 | O4 | C11 | C12 | 90.6° | 94.2° |
| C8 | O4 | C11 | C10 | 149.5° | 145.7° |
| C8 | O4 | C11 | H11 | 26.5° | 25.7° |
| H81 | C8 | O4 | C11 | 84.7° | 64.9° |
| H82 | C8 | O4 | C11 | 34.5° | 55.1° |
| O4 | C11 | C12 | C10 | 118.7° | 120.1° |
| O4 | C11 | C12 | H11 | 118.4° | 119.9° |
| O4 | C11 | C10 | H11 | 118.5° | 120.0° |
| O4 | C11 | C12 | H121 | 174.8° | 60.0° |
| O4 | C11 | C12 | H122 | 65.2° | 60.0° |
| O4 | C11 | C12 | H123 | 54.7° | 180.0° |
| O4 | C11 | C10 | O5 | 39.8° | 64.5° |
| O4 | C11 | C10 | H101 | 80.2° | 175.5° |
| O4 | C11 | C10 | H102 | 160.2° | 55.5° |
| C12 | C11 | C10 | H11 | 117.2° | 120.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 120.1° |
| C12 | C11 | C10 | O5 | 164.1° | 55.6° |
| C12 | C11 | C10 | H101 | 44.0° | 64.4° |
| C12 | C11 | C10 | H102 | 75.5° | 175.6° |
| C10 | C11 | C12 | H121 | 66.5° | 60.0° |
| C10 | C11 | C12 | H122 | 53.5° | 180.0° |
| C10 | C11 | C12 | H123 | 173.4° | 59.9° |
| C11 | C10 | O5 | H101 | 120.0° | 120.0° |
| C11 | C10 | O5 | H102 | 120.4° | 120.0° |
| C11 | C10 | H101 | H102 | 120.4° | 120.0° |
| C11 | C10 | O5 | C13 | 179.2° | 175.0° |
| H11 | C11 | C12 | H121 | 56.4° | 180.0° |
| H11 | C11 | C12 | H122 | 176.4° | 60.0° |
| H11 | C11 | C12 | H123 | 63.6° | 60.1° |
| H11 | C11 | C10 | O5 | 78.7° | 175.5° |
| H11 | C11 | C10 | H101 | 161.3° | 55.5° |
| H11 | C11 | C10 | H102 | 41.7° | 64.5° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| O5 | C10 | H101 | H102 | 120.4° | 120.0° |
| C10 | O5 | C13 | C15 | 120.0° | 93.6° |
| C10 | O5 | C13 | C14 | 119.8° | 146.5° |
| C10 | O5 | C13 | H13 | 2.8° | 26.5° |
| H101 | C10 | O5 | C13 | 59.2° | 65.0° |
| H102 | C10 | O5 | C13 | 60.4° | 55.0° |
| O5 | C13 | C15 | C14 | 119.3° | 120.0° |
| O5 | C13 | C15 | H13 | 118.1° | 120.1° |
| O5 | C13 | C14 | H13 | 118.3° | 120.1° |
| O5 | C13 | C15 | H151 | 146.6° | 175.4° |
| O5 | C13 | C15 | H152 | 26.6° | 64.5° |
| O5 | C13 | C15 | H153 | 93.4° | 55.5° |
| O5 | C13 | C14 | O6 | 131.4° | 64.2° |
| O5 | C13 | C14 | H141 | 11.3° | 175.9° |
| O5 | C13 | C14 | H142 | 108.6° | 55.8° |
| C15 | C13 | C14 | H13 | 117.4° | 120.0° |
| C13 | C15 | H151 | H152 | 120.0° | 120.1° |
| C13 | C15 | H151 | H153 | 120.0° | 119.9° |
| C13 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | C13 | C14 | O6 | 104.4° | 55.8° |
| C15 | C13 | C14 | H141 | 135.6° | 64.2° |
| C15 | C13 | C14 | H142 | 15.7° | 175.8° |
| C14 | C13 | C15 | H151 | 27.3° | 64.6° |
| C14 | C13 | C15 | H152 | 92.7° | 55.5° |
| C14 | C13 | C15 | H153 | 147.3° | 175.5° |
| C13 | C14 | O6 | H141 | 120.0° | 120.0° |
| C13 | C14 | O6 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H142 | 120.1° | 120.1° |
| C13 | C14 | O6 | C16 | 107.9° | 175.0° |
| H13 | C13 | C15 | H151 | 95.2° | 55.4° |
| H13 | C13 | C15 | H152 | 144.8° | 175.5° |
| H13 | C13 | C15 | H153 | 24.8° | 64.5° |
| H13 | C13 | C14 | O6 | 13.0° | 175.8° |
| H13 | C13 | C14 | H141 | 107.0° | 55.8° |
| H13 | C13 | C14 | H142 | 133.1° | 64.2° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| O6 | C14 | H141 | H142 | 120.1° | 120.0° |
| C14 | O6 | C16 | C30 | 112.1° | 175.0° |
| C14 | O6 | C16 | H161 | 127.8° | 55.1° |
| C14 | O6 | C16 | H162 | 10.6° | 65.0° |
| H141 | C14 | O6 | C16 | 132.1° | 65.0° |
| H142 | C14 | O6 | C16 | 12.1° | 55.0° |
| O6 | C16 | C30 | H161 | 120.0° | 120.0° |
| O6 | C16 | C30 | H162 | 122.8° | 120.0° |
| O6 | C16 | H161 | H162 | 146.9° | 120.1° |
| O6 | C16 | C30 | C31 | 90.0° | 55.1° |
| O6 | C16 | C30 | N1 | 90.0° | 64.8° |
| O6 | C16 | C30 | H30 | 90.0° | 175.1° |
| C30 | C16 | H161 | H162 | 146.9° | 120.0° |
| C16 | C30 | C31 | N1 | 90.0° | 120.0° |
| C16 | C30 | C31 | H30 | 90.0° | 120.0° |
| C16 | C30 | N1 | H30 | 90.0° | 120.0° |
| C16 | C30 | C31 | H311 | 90.0° | 54.9° |
| C16 | C30 | C31 | H312 | 90.0° | 65.0° |
| C16 | C30 | C31 | H313 | 90.0° | 174.9° |
| C16 | C30 | N1 | HN11 | 90.0° | 61.0° |
| C16 | C30 | N1 | HN12 | 90.0° | 175.0° |
| H161 | C16 | C30 | C31 | 90.0° | 175.1° |
| H161 | C16 | C30 | N1 | 90.0° | 55.1° |
| H161 | C16 | C30 | H30 | 90.0° | 64.9° |
| H162 | C16 | C30 | C31 | 90.0° | 64.9° |
| H162 | C16 | C30 | N1 | 90.0° | 175.2° |
| H162 | C16 | C30 | H30 | 90.0° | 55.1° |
| C31 | C30 | N1 | H30 | 90.0° | 120.0° |
| C30 | C31 | H311 | H312 | 90.0° | 119.9° |
| C30 | C31 | H311 | H313 | 90.0° | 120.1° |
| C30 | C31 | H312 | H313 | 90.0° | 120.0° |
| C31 | C30 | N1 | HN11 | 90.0° | 179.0° |
| C31 | C30 | N1 | HN12 | 90.0° | 55.0° |
| N1 | C30 | C31 | H311 | 90.0° | 174.9° |
| N1 | C30 | C31 | H312 | 90.0° | 55.0° |
| N1 | C30 | C31 | H313 | 90.0° | 65.0° |
| C30 | N1 | HN11 | HN12 | 90.0° | 123.9° |
| H30 | C30 | C31 | H311 | 90.0° | 65.1° |
| H30 | C30 | C31 | H312 | 90.0° | 175.0° |
| H30 | C30 | C31 | H313 | 90.0° | 54.9° |
| H30 | C30 | N1 | HN11 | 90.0° | 59.0° |
| H30 | C30 | N1 | HN12 | 90.0° | 64.9° |
| H311 | C31 | H312 | H313 | 90.0° | 120.0° |
