IGC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C1 | H13A | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31A | sing | 1.09Å | 1.10Å | |
| C3 | H32A | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.51Å | 1.41Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | doub | 1.31Å | 1.40Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | O1 | sing | 1.43Å | 1.42Å | |
| C16 | C17 | sing | 1.53Å | 1.57Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C17 | N1 | sing | 1.46Å | 1.49Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | O2 | sing | 1.43Å | 1.45Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| O2 | C19 | sing | 1.43Å | 1.49Å | |
| C19 | O3 | sing | 1.43Å | 1.48Å | |
| C19 | C36 | sing | 1.53Å | 1.56Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| O3 | C20 | sing | 1.43Å | 1.50Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C22 | sing | 1.53Å | 1.55Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | O4 | sing | 1.43Å | 1.43Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C22 | O5 | sing | 1.43Å | 1.48Å | |
| C22 | C35 | sing | 1.53Å | 1.54Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| O5 | C23 | sing | 1.43Å | 1.47Å | |
| C23 | O6 | sing | 1.43Å | 1.49Å | |
| C23 | C34 | sing | 1.53Å | 1.55Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| O6 | C24 | sing | 1.43Å | 1.48Å | |
| C24 | C25 | sing | 1.53Å | 1.55Å | |
| C24 | C26 | sing | 1.53Å | 1.55Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | O7 | sing | 1.43Å | 1.43Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C26 | O8 | sing | 1.43Å | 1.44Å | |
| C26 | C27 | sing | 1.53Å | 1.56Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C27 | O9 | sing | 1.43Å | 1.44Å | |
| C27 | C34 | sing | 1.53Å | 1.55Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| O9 | C28 | sing | 1.43Å | 38.40Å | |
| C28 | O10 | sing | 1.43Å | 0.00Å | |
| C28 | C33 | sing | 1.53Å | 0.00Å | |
| C28 | H28 | sing | 1.09Å | 0.00Å | |
| O10 | C29 | sing | 1.43Å | 0.00Å | |
| C29 | C30 | sing | 1.53Å | 0.00Å | |
| C29 | C31 | sing | 1.53Å | 0.00Å | |
| C29 | H29 | sing | 1.09Å | 0.00Å | |
| C30 | O11 | sing | 1.43Å | 0.00Å | |
| C30 | H301 | sing | 1.09Å | 0.00Å | |
| C30 | H302 | sing | 1.09Å | 0.00Å | |
| O11 | H11 | sing | 0.97Å | 0.00Å | |
| C31 | O12 | sing | 1.43Å | 0.00Å | |
| C31 | C32 | sing | 1.53Å | 0.00Å | |
| C31 | H31 | sing | 1.09Å | 0.00Å | |
| O12 | H12 | sing | 0.97Å | 0.00Å | |
| C32 | O13 | sing | 1.43Å | 0.00Å | |
| C32 | C33 | sing | 1.53Å | 0.00Å | |
| C32 | H32 | sing | 1.09Å | 0.00Å | |
| O13 | H13 | sing | 0.97Å | 0.00Å | |
| C33 | O14 | sing | 1.43Å | 0.00Å | |
| C33 | H33 | sing | 1.09Å | 0.00Å | |
| O14 | H1 | sing | 0.97Å | 0.00Å | |
| C34 | O15 | sing | 1.43Å | 1.44Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| O15 | H2 | sing | 0.97Å | 0.95Å | |
| C35 | O16 | sing | 1.43Å | 1.43Å | |
| C35 | C36 | sing | 1.53Å | 1.55Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| O16 | H3 | sing | 0.97Å | 0.95Å | |
| C36 | O17 | sing | 1.43Å | 1.43Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| O17 | H4 | sing | 0.97Å | 0.95Å | |
| N1 | C37 | sing | 1.35Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C37 | O18 | doub | 1.21Å | 1.24Å | |
| C37 | C38 | sing | 1.51Å | 1.55Å | |
| C38 | C39 | sing | 1.53Å | 1.54Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.53Å | 1.53Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C40 | C41 | sing | 1.53Å | 1.53Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C41 | C42 | sing | 1.53Å | 1.55Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.53Å | 1.54Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C43 | C44 | sing | 1.53Å | 1.54Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11A | 109.5° | 109.5° |
| C2 | C1 | H12A | 109.4° | 109.5° |
| C2 | C1 | H13A | 109.5° | 109.5° |
| C1 | C2 | C3 | 112.5° | 109.5° |
| C1 | C2 | H21 | 108.5° | 109.5° |
| C1 | C2 | H22A | 107.8° | 109.5° |
| H11A | C1 | H12A | 109.5° | 109.5° |
| H11A | C1 | H13A | 109.5° | 109.5° |
| H12A | C1 | H13A | 109.5° | 109.4° |
| C3 | C2 | H21 | 108.5° | 109.4° |
| C3 | C2 | H22A | 107.8° | 109.5° |
| C2 | C3 | C4 | 110.5° | 109.5° |
| C2 | C3 | H31A | 109.1° | 109.4° |
| C2 | C3 | H32A | 108.9° | 109.5° |
| H21 | C2 | H22A | 111.8° | 109.4° |
| C4 | C3 | H31A | 109.1° | 109.4° |
| C4 | C3 | H32A | 108.9° | 109.5° |
| C3 | C4 | C5 | 111.0° | 109.5° |
| C3 | C4 | H41 | 109.0° | 109.5° |
| C3 | C4 | H42 | 108.7° | 109.5° |
| H31A | C3 | H32A | 110.3° | 109.5° |
| C5 | C4 | H41 | 109.0° | 109.4° |
| C5 | C4 | H42 | 108.6° | 109.5° |
| C4 | C5 | C6 | 111.5° | 109.5° |
| C4 | C5 | H51 | 108.8° | 109.4° |
| C4 | C5 | H52 | 108.3° | 109.5° |
| H41 | C4 | H42 | 110.7° | 109.4° |
| C6 | C5 | H51 | 108.8° | 109.5° |
| C6 | C5 | H52 | 108.3° | 109.5° |
| C5 | C6 | C7 | 112.9° | 109.4° |
| C5 | C6 | H61 | 108.3° | 109.5° |
| C5 | C6 | H62 | 107.6° | 109.5° |
| H51 | C5 | H52 | 111.1° | 109.5° |
| C7 | C6 | H61 | 108.3° | 109.5° |
| C7 | C6 | H62 | 107.6° | 109.4° |
| C6 | C7 | C8 | 113.1° | 109.5° |
| C6 | C7 | H71 | 108.3° | 109.5° |
| C6 | C7 | H72 | 107.5° | 109.5° |
| H61 | C6 | H62 | 112.2° | 109.5° |
| C8 | C7 | H71 | 108.3° | 109.5° |
| C8 | C7 | H72 | 107.4° | 109.5° |
| C7 | C8 | C9 | 110.5° | 109.5° |
| C7 | C8 | H81 | 109.1° | 109.5° |
| C7 | C8 | H82 | 108.9° | 109.5° |
| H71 | C7 | H72 | 112.4° | 109.4° |
| C9 | C8 | H81 | 109.1° | 109.5° |
| C9 | C8 | H82 | 108.9° | 109.4° |
| C8 | C9 | C10 | 111.2° | 109.4° |
| C8 | C9 | H91 | 108.9° | 109.5° |
| C8 | C9 | H92 | 108.5° | 109.4° |
| H81 | C8 | H82 | 110.3° | 109.5° |
| C10 | C9 | H91 | 108.9° | 109.5° |
| C10 | C9 | H92 | 108.6° | 109.5° |
| C9 | C10 | C11 | 112.3° | 109.5° |
| C9 | C10 | H101 | 108.5° | 109.5° |
| C9 | C10 | H102 | 107.9° | 109.5° |
| H91 | C9 | H92 | 110.8° | 109.5° |
| C11 | C10 | H101 | 108.5° | 109.4° |
| C11 | C10 | H102 | 107.9° | 109.5° |
| C10 | C11 | C12 | 111.8° | 109.5° |
| C10 | C11 | H111 | 108.7° | 109.4° |
| C10 | C11 | H112 | 108.2° | 109.5° |
| H101 | C10 | H102 | 111.7° | 109.5° |
| C12 | C11 | H111 | 108.7° | 109.4° |
| C12 | C11 | H112 | 108.2° | 109.5° |
| C11 | C12 | C13 | 111.7° | 109.5° |
| C11 | C12 | H121 | 108.7° | 109.4° |
| C11 | C12 | H122 | 108.2° | 109.5° |
| H111 | C11 | H112 | 111.3° | 109.5° |
| C13 | C12 | H121 | 108.7° | 109.4° |
| C13 | C12 | H122 | 108.2° | 109.5° |
| C12 | C13 | C14 | 112.7° | 109.5° |
| C12 | C13 | H131 | 108.4° | 109.4° |
| C12 | C13 | H132 | 107.7° | 109.5° |
| H121 | C12 | H122 | 111.2° | 109.5° |
| C14 | C13 | H131 | 108.4° | 109.4° |
| C14 | C13 | H132 | 107.7° | 109.5° |
| C13 | C14 | C15 | 121.7° | 120.0° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| H131 | C13 | H132 | 112.0° | 109.5° |
| C15 | C14 | H14 | 119.1° | 120.0° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C16 | C15 | H15 | 119.6° | 120.0° |
| C15 | C16 | O1 | 104.1° | 109.4° |
| C15 | C16 | C17 | 115.8° | 109.5° |
| C15 | C16 | H16 | 108.8° | 109.5° |
| O1 | C16 | C17 | 109.0° | 109.4° |
| O1 | C16 | H16 | 115.6° | 109.5° |
| C16 | O1 | HO1 | 109.5° | 114.1° |
| C17 | C16 | H16 | 104.0° | 109.4° |
| C16 | C17 | C18 | 114.9° | 109.5° |
| C16 | C17 | N1 | 112.5° | 109.5° |
| C16 | C17 | H17 | 104.1° | 109.5° |
| C18 | C17 | N1 | 111.7° | 109.5° |
| C18 | C17 | H17 | 105.0° | 109.4° |
| C17 | C18 | O2 | 118.3° | 109.5° |
| C17 | C18 | H181 | 106.7° | 109.5° |
| C17 | C18 | H182 | 104.6° | 109.5° |
| N1 | C17 | H17 | 107.8° | 109.4° |
| C17 | N1 | C37 | 123.0° | 120.0° |
| C17 | N1 | HN1 | 118.5° | 120.0° |
| O2 | C18 | H181 | 106.6° | 109.5° |
| O2 | C18 | H182 | 104.6° | 109.5° |
| C18 | O2 | C19 | 116.6° | 114.0° |
| H181 | C18 | H182 | 116.7° | 109.4° |
| O2 | C19 | O3 | 112.9° | 109.5° |
| O2 | C19 | C36 | 110.6° | 109.5° |
| O2 | C19 | H19 | 106.2° | 109.5° |
| O3 | C19 | C36 | 109.0° | 109.4° |
| O3 | C19 | H19 | 107.8° | 109.5° |
| C19 | O3 | C20 | 115.0° | 114.1° |
| C36 | C19 | H19 | 110.3° | 109.4° |
| C19 | C36 | C35 | 114.4° | 109.2° |
| C19 | C36 | O17 | 112.0° | 109.5° |
| C19 | C36 | H36 | 103.7° | 109.5° |
| O3 | C20 | C21 | 113.1° | 109.5° |
| O3 | C20 | C22 | 111.6° | 109.4° |
| O3 | C20 | H20 | 105.8° | 109.4° |
| C21 | C20 | C22 | 110.4° | 109.5° |
| C21 | C20 | H20 | 107.0° | 109.5° |
| C20 | C21 | O4 | 110.2° | 109.5° |
| C20 | C21 | H211 | 109.2° | 109.5° |
| C20 | C21 | H212 | 109.1° | 109.5° |
| C22 | C20 | H20 | 108.7° | 109.5° |
| C20 | C22 | O5 | 113.5° | 109.5° |
| C20 | C22 | C35 | 102.8° | 109.2° |
| C20 | C22 | H22 | 114.4° | 109.5° |
| O4 | C21 | H211 | 109.2° | 109.4° |
| O4 | C21 | H212 | 109.0° | 109.5° |
| C21 | O4 | HO4 | 109.5° | 114.0° |
| H211 | C21 | H212 | 110.1° | 109.4° |
| O5 | C22 | C35 | 117.0° | 109.5° |
| O5 | C22 | H22 | 99.1° | 109.6° |
| C22 | O5 | C23 | 115.3° | 114.0° |
| C35 | C22 | H22 | 110.6° | 109.5° |
| C22 | C35 | O16 | 109.9° | 109.5° |
| C22 | C35 | C36 | 112.6° | 109.0° |
| C22 | C35 | H35 | 106.8° | 109.5° |
| O5 | C23 | O6 | 110.8° | 109.5° |
| O5 | C23 | C34 | 116.4° | 109.5° |
| O5 | C23 | H23 | 104.3° | 109.5° |
| O6 | C23 | C34 | 111.8° | 109.4° |
| O6 | C23 | H23 | 109.7° | 109.4° |
| C23 | O6 | C24 | 112.1° | 114.1° |
| C34 | C23 | H23 | 103.1° | 109.5° |
| C23 | C34 | C27 | 110.1° | 109.2° |
| C23 | C34 | O15 | 110.6° | 109.5° |
| C23 | C34 | H34 | 108.2° | 109.5° |
| O6 | C24 | C25 | 112.6° | 109.5° |
| O6 | C24 | C26 | 109.8° | 109.4° |
| O6 | C24 | H24 | 107.7° | 109.5° |
| C25 | C24 | C26 | 111.3° | 109.5° |
| C25 | C24 | H24 | 106.1° | 109.5° |
| C24 | C25 | O7 | 109.9° | 109.5° |
| C24 | C25 | H251 | 109.3° | 109.5° |
| C24 | C25 | H252 | 109.2° | 109.5° |
| C26 | C24 | H24 | 109.1° | 109.5° |
| C24 | C26 | O8 | 109.9° | 109.5° |
| C24 | C26 | C27 | 111.3° | 109.2° |
| C24 | C26 | H26 | 108.6° | 109.5° |
| O7 | C25 | H251 | 109.3° | 109.5° |
| O7 | C25 | H252 | 109.2° | 109.4° |
| C25 | O7 | HO7 | 109.5° | 114.0° |
| H251 | C25 | H252 | 109.8° | 109.4° |
| O8 | C26 | C27 | 111.3° | 109.6° |
| O8 | C26 | H26 | 108.5° | 109.5° |
| C26 | O8 | HO8 | 109.5° | 114.0° |
| C27 | C26 | H26 | 107.1° | 109.6° |
| C26 | C27 | O9 | 111.9° | 109.5° |
| C26 | C27 | C34 | 113.9° | 109.0° |
| C26 | C27 | H27 | 104.6° | 109.5° |
| O9 | C27 | C34 | 109.4° | 109.6° |
| O9 | C27 | H27 | 109.5° | 109.6° |
| C27 | O9 | C28 | 121.2° | 114.0° |
| C34 | C27 | H27 | 107.3° | 109.6° |
| C27 | C34 | O15 | 109.2° | 109.5° |
| C27 | C34 | H34 | 109.6° | 109.6° |
| O9 | C28 | O10 | 90.0° | 109.5° |
| O9 | C28 | C33 | 90.0° | 109.5° |
| O9 | C28 | H28 | 90.0° | 109.5° |
| O10 | C28 | C33 | 90.0° | 109.4° |
| O10 | C28 | H28 | 90.0° | 109.5° |
| C28 | O10 | C29 | 90.0° | 114.1° |
| C33 | C28 | H28 | 90.0° | 109.4° |
| C28 | C33 | C32 | 90.0° | 109.2° |
| C28 | C33 | O14 | 90.0° | 109.5° |
| C28 | C33 | H33 | 90.0° | 109.5° |
| O10 | C29 | C30 | 90.0° | 109.5° |
| O10 | C29 | C31 | 90.0° | 109.4° |
| O10 | C29 | H29 | 90.0° | 109.5° |
| C30 | C29 | C31 | 90.0° | 109.5° |
| C30 | C29 | H29 | 90.0° | 109.5° |
| C29 | C30 | O11 | 90.0° | 109.5° |
| C29 | C30 | H301 | 90.0° | 109.5° |
| C29 | C30 | H302 | 90.0° | 109.4° |
| C31 | C29 | H29 | 90.0° | 109.5° |
| C29 | C31 | O12 | 90.0° | 109.5° |
| C29 | C31 | C32 | 90.0° | 109.2° |
| C29 | C31 | H31 | 90.0° | 109.6° |
| O11 | C30 | H301 | 90.0° | 109.5° |
| O11 | C30 | H302 | 90.0° | 109.4° |
| C30 | O11 | H11 | 90.0° | 114.0° |
| H301 | C30 | H302 | 90.0° | 109.5° |
| O12 | C31 | C32 | 90.0° | 109.5° |
| O12 | C31 | H31 | 90.0° | 109.5° |
| C31 | O12 | H12 | 90.0° | 114.0° |
| C32 | C31 | H31 | 90.0° | 109.6° |
| C31 | C32 | O13 | 90.0° | 109.6° |
| C31 | C32 | C33 | 90.0° | 109.0° |
| C31 | C32 | H32 | 90.0° | 109.5° |
| O13 | C32 | C33 | 90.0° | 109.6° |
| O13 | C32 | H32 | 90.0° | 109.6° |
| C32 | O13 | H13 | 90.0° | 114.1° |
| C33 | C32 | H32 | 90.0° | 109.5° |
| C32 | C33 | O14 | 90.0° | 109.5° |
| C32 | C33 | H33 | 90.0° | 109.6° |
| O14 | C33 | H33 | 90.0° | 109.5° |
| C33 | O14 | H1 | 90.0° | 114.0° |
| O15 | C34 | H34 | 109.1° | 109.6° |
| C34 | O15 | H2 | 109.5° | 114.0° |
| O16 | C35 | C36 | 108.6° | 109.5° |
| O16 | C35 | H35 | 110.9° | 109.6° |
| C35 | O16 | H3 | 109.5° | 114.0° |
| C36 | C35 | H35 | 108.1° | 109.6° |
| C35 | C36 | O17 | 107.8° | 109.5° |
| C35 | C36 | H36 | 108.1° | 109.6° |
| O17 | C36 | H36 | 110.7° | 109.6° |
| C36 | O17 | H4 | 109.5° | 114.0° |
| C37 | N1 | HN1 | 118.5° | 120.0° |
| N1 | C37 | O18 | 124.0° | 120.0° |
| N1 | C37 | C38 | 115.2° | 120.0° |
| O18 | C37 | C38 | 120.7° | 120.0° |
| C37 | C38 | C39 | 112.4° | 109.5° |
| C37 | C38 | H381 | 108.5° | 109.5° |
| C37 | C38 | H382 | 107.9° | 109.4° |
| C39 | C38 | H381 | 108.5° | 109.5° |
| C39 | C38 | H382 | 107.9° | 109.4° |
| C38 | C39 | C40 | 112.7° | 109.4° |
| C38 | C39 | H391 | 108.4° | 109.5° |
| C38 | C39 | H392 | 107.7° | 109.5° |
| H381 | C38 | H382 | 111.8° | 109.5° |
| C40 | C39 | H391 | 108.4° | 109.5° |
| C40 | C39 | H392 | 107.7° | 109.5° |
| C39 | C40 | C41 | 110.6° | 109.5° |
| C39 | C40 | H401 | 109.1° | 109.5° |
| C39 | C40 | H402 | 108.8° | 109.5° |
| H391 | C39 | H392 | 112.0° | 109.5° |
| C41 | C40 | H401 | 109.1° | 109.4° |
| C41 | C40 | H402 | 108.9° | 109.5° |
| C40 | C41 | C42 | 111.4° | 109.5° |
| C40 | C41 | H411 | 108.8° | 109.5° |
| C40 | C41 | H412 | 108.4° | 109.5° |
| H401 | C40 | H402 | 110.4° | 109.5° |
| C42 | C41 | H411 | 108.8° | 109.4° |
| C42 | C41 | H412 | 108.4° | 109.4° |
| C41 | C42 | C43 | 112.6° | 109.5° |
| C41 | C42 | H421 | 108.5° | 109.5° |
| C41 | C42 | H422 | 107.7° | 109.4° |
| H411 | C41 | H412 | 111.0° | 109.4° |
| C43 | C42 | H421 | 108.4° | 109.5° |
| C43 | C42 | H422 | 107.8° | 109.5° |
| C42 | C43 | C44 | 113.9° | 109.5° |
| C42 | C43 | H431 | 108.0° | 109.4° |
| C42 | C43 | H432 | 107.0° | 109.5° |
| H421 | C42 | H422 | 111.9° | 109.4° |
| C44 | C43 | H431 | 108.0° | 109.5° |
| C44 | C43 | H432 | 107.0° | 109.5° |
| C43 | C44 | H441 | 109.5° | 109.5° |
| C43 | C44 | H442 | 109.5° | 109.5° |
| C43 | C44 | H443 | 109.4° | 109.5° |
| H431 | C43 | H432 | 113.0° | 109.5° |
| H441 | C44 | H442 | 109.5° | 109.5° |
| H441 | C44 | H443 | 109.5° | 109.5° |
| H442 | C44 | H443 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11A | H12A | 120.0° | 120.0° |
| C2 | C1 | H11A | H13A | 120.0° | 120.0° |
| C2 | C1 | H12A | H13A | 120.0° | 120.0° |
| C1 | C2 | C3 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H22A | 118.7° | 120.0° |
| C1 | C2 | H21 | H22A | 118.8° | 120.0° |
| C1 | C2 | C3 | C4 | 156.9° | 180.0° |
| C1 | C2 | C3 | H31A | 83.1° | 60.0° |
| C1 | C2 | C3 | H32A | 37.3° | 60.0° |
| H11A | C1 | H12A | H13A | 120.0° | 120.1° |
| H11A | C1 | C2 | C3 | 24.8° | 180.0° |
| H11A | C1 | C2 | H21 | 95.2° | 60.0° |
| H11A | C1 | C2 | H22A | 143.6° | 60.0° |
| H12A | C1 | C2 | C3 | 95.1° | 59.9° |
| H12A | C1 | C2 | H21 | 144.9° | 60.0° |
| H12A | C1 | C2 | H22A | 23.6° | 180.0° |
| H13A | C1 | C2 | C3 | 144.8° | 60.0° |
| H13A | C1 | C2 | H21 | 24.8° | 180.0° |
| H13A | C1 | C2 | H22A | 96.4° | 60.0° |
| C3 | C2 | H21 | H22A | 118.8° | 120.0° |
| C2 | C3 | C4 | H31A | 120.0° | 119.9° |
| C2 | C3 | C4 | H32A | 119.5° | 120.0° |
| C2 | C3 | H31A | H32A | 119.6° | 120.0° |
| C2 | C3 | C4 | C5 | 156.3° | 180.0° |
| C2 | C3 | C4 | H41 | 83.7° | 60.1° |
| C2 | C3 | C4 | H42 | 36.9° | 60.0° |
| H21 | C2 | C3 | C4 | 36.9° | 60.0° |
| H21 | C2 | C3 | H31A | 156.9° | 180.0° |
| H21 | C2 | C3 | H32A | 82.7° | 60.1° |
| H22A | C2 | C3 | C4 | 84.4° | 59.9° |
| H22A | C2 | C3 | H31A | 35.6° | 60.0° |
| H22A | C2 | C3 | H32A | 156.1° | 180.0° |
| C4 | C3 | H31A | H32A | 119.6° | 120.1° |
| C3 | C4 | C5 | H41 | 120.0° | 120.0° |
| C3 | C4 | C5 | H42 | 119.4° | 120.1° |
| C3 | C4 | H41 | H42 | 119.4° | 120.1° |
| C3 | C4 | C5 | C6 | 176.8° | 180.0° |
| C3 | C4 | C5 | H51 | 63.2° | 60.0° |
| C3 | C4 | C5 | H52 | 57.8° | 60.0° |
| H31A | C3 | C4 | C5 | 36.3° | 60.1° |
| H31A | C3 | C4 | H41 | 156.3° | 180.0° |
| H31A | C3 | C4 | H42 | 83.1° | 60.0° |
| H32A | C3 | C4 | C5 | 84.1° | 60.0° |
| H32A | C3 | C4 | H41 | 35.8° | 60.0° |
| H32A | C3 | C4 | H42 | 156.5° | 180.0° |
| C5 | C4 | H41 | H42 | 119.4° | 119.9° |
| C4 | C5 | C6 | H51 | 120.0° | 120.0° |
| C4 | C5 | C6 | H52 | 119.1° | 120.0° |
| C4 | C5 | H51 | H52 | 119.2° | 119.9° |
| C4 | C5 | C6 | C7 | 59.4° | 180.0° |
| C4 | C5 | C6 | H61 | 179.4° | 60.0° |
| C4 | C5 | C6 | H62 | 59.1° | 60.0° |
| H41 | C4 | C5 | C6 | 56.9° | 60.0° |
| H41 | C4 | C5 | H51 | 176.8° | 180.0° |
| H41 | C4 | C5 | H52 | 62.2° | 60.0° |
| H42 | C4 | C5 | C6 | 63.8° | 60.0° |
| H42 | C4 | C5 | H51 | 56.2° | 60.1° |
| H42 | C4 | C5 | H52 | 177.1° | 180.0° |
| C6 | C5 | H51 | H52 | 119.1° | 120.0° |
| C5 | C6 | C7 | H61 | 120.0° | 120.0° |
| C5 | C6 | C7 | H62 | 118.5° | 120.0° |
| C5 | C6 | H61 | H62 | 118.6° | 120.0° |
| C5 | C6 | C7 | C8 | 174.6° | 180.0° |
| C5 | C6 | C7 | H71 | 65.5° | 60.0° |
| C5 | C6 | C7 | H72 | 56.1° | 60.0° |
| H51 | C5 | C6 | C7 | 60.6° | 60.0° |
| H51 | C5 | C6 | H61 | 59.4° | 180.0° |
| H51 | C5 | C6 | H62 | 179.1° | 59.9° |
| H52 | C5 | C6 | C7 | 178.5° | 60.0° |
| H52 | C5 | C6 | H61 | 61.5° | 60.0° |
| H52 | C5 | C6 | H62 | 60.0° | NaN° |
| C7 | C6 | H61 | H62 | 118.6° | 120.0° |
| C6 | C7 | C8 | H71 | 120.0° | 120.0° |
| C6 | C7 | C8 | H72 | 118.4° | 120.0° |
| C6 | C7 | H71 | H72 | 118.5° | 120.0° |
| C6 | C7 | C8 | C9 | 148.7° | NaN° |
| C6 | C7 | C8 | H81 | 28.7° | 60.0° |
| C6 | C7 | C8 | H82 | 91.7° | 60.0° |
| H61 | C6 | C7 | C8 | 54.6° | 60.0° |
| H61 | C6 | C7 | H71 | 174.6° | 180.0° |
| H61 | C6 | C7 | H72 | 63.8° | 60.0° |
| H62 | C6 | C7 | C8 | 66.9° | 60.0° |
| H62 | C6 | C7 | H71 | 53.1° | 60.0° |
| H62 | C6 | C7 | H72 | 174.7° | 180.0° |
| C8 | C7 | H71 | H72 | 118.5° | 120.0° |
| C7 | C8 | C9 | H81 | 120.0° | 120.0° |
| C7 | C8 | C9 | H82 | 119.6° | 120.0° |
| C7 | C8 | H81 | H82 | 119.6° | 120.0° |
| C7 | C8 | C9 | C10 | 139.3° | 180.0° |
| C7 | C8 | C9 | H91 | 19.3° | 60.0° |
| C7 | C8 | C9 | H92 | 101.4° | 60.0° |
| H71 | C7 | C8 | C9 | 91.3° | 60.0° |
| H71 | C7 | C8 | H81 | 148.7° | 180.0° |
| H71 | C7 | C8 | H82 | 28.3° | 60.0° |
| H72 | C7 | C8 | C9 | 30.3° | 60.0° |
| H72 | C7 | C8 | H81 | 89.7° | 60.0° |
| H72 | C7 | C8 | H82 | 149.9° | 180.0° |
| C9 | C8 | H81 | H82 | 119.6° | 120.0° |
| C8 | C9 | C10 | H91 | 120.0° | 120.0° |
| C8 | C9 | C10 | H92 | 119.3° | 120.0° |
| C8 | C9 | H91 | H92 | 119.3° | 120.0° |
| C8 | C9 | C10 | C11 | 159.9° | 180.0° |
| C8 | C9 | C10 | H101 | 80.1° | 60.0° |
| C8 | C9 | C10 | H102 | 41.1° | 60.0° |
| H81 | C8 | C9 | C10 | 100.7° | 60.0° |
| H81 | C8 | C9 | H91 | 139.3° | 180.0° |
| H81 | C8 | C9 | H92 | 18.6° | 60.0° |
| H82 | C8 | C9 | C10 | 19.7° | 60.0° |
| H82 | C8 | C9 | H91 | 100.3° | 60.0° |
| H82 | C8 | C9 | H92 | 139.0° | 180.0° |
| C10 | C9 | H91 | H92 | 119.3° | 120.0° |
| C9 | C10 | C11 | H101 | 120.0° | 120.0° |
| C9 | C10 | C11 | H102 | 118.8° | 120.0° |
| C9 | C10 | H101 | H102 | 118.8° | 120.0° |
| C9 | C10 | C11 | C12 | 123.7° | 180.0° |
| C9 | C10 | C11 | H111 | 3.6° | 60.0° |
| C9 | C10 | C11 | H112 | 117.3° | 60.0° |
| H91 | C9 | C10 | C11 | 39.9° | 60.0° |
| H91 | C9 | C10 | H101 | 159.9° | 180.0° |
| H91 | C9 | C10 | H102 | 78.9° | 60.0° |
| H92 | C9 | C10 | C11 | 80.9° | 60.0° |
| H92 | C9 | C10 | H101 | 39.1° | 60.0° |
| H92 | C9 | C10 | H102 | 160.4° | 180.0° |
| C11 | C10 | H101 | H102 | 118.9° | 120.0° |
| C10 | C11 | C12 | H111 | 120.0° | 119.9° |
| C10 | C11 | C12 | H112 | 119.0° | 120.0° |
| C10 | C11 | H111 | H112 | 119.0° | 120.0° |
| C10 | C11 | C12 | C13 | 134.1° | 180.0° |
| C10 | C11 | C12 | H121 | 14.1° | 60.1° |
| C10 | C11 | C12 | H122 | 106.9° | 60.0° |
| H101 | C10 | C11 | C12 | 116.4° | 60.1° |
| H101 | C10 | C11 | H111 | 123.6° | 180.0° |
| H101 | C10 | C11 | H112 | 2.7° | 60.0° |
| H102 | C10 | C11 | C12 | 4.9° | 60.0° |
| H102 | C10 | C11 | H111 | 115.1° | 60.0° |
| H102 | C10 | C11 | H112 | 123.9° | 180.0° |
| C12 | C11 | H111 | H112 | 119.1° | 120.1° |
| C11 | C12 | C13 | H121 | 120.0° | 119.9° |
| C11 | C12 | C13 | H122 | 119.1° | 120.0° |
| C11 | C12 | H121 | H122 | 119.1° | 120.0° |
| C11 | C12 | C13 | C14 | 156.0° | 180.0° |
| C11 | C12 | C13 | H131 | 36.0° | 60.1° |
| C11 | C12 | C13 | H132 | 85.4° | 59.9° |
| H111 | C11 | C12 | C13 | 105.9° | 60.1° |
| H111 | C11 | C12 | H121 | 134.1° | 180.0° |
| H111 | C11 | C12 | H122 | 13.1° | 60.0° |
| H112 | C11 | C12 | C13 | 15.1° | 60.0° |
| H112 | C11 | C12 | H121 | 104.9° | 60.0° |
| H112 | C11 | C12 | H122 | 134.1° | 180.0° |
| C13 | C12 | H121 | H122 | 119.1° | 120.0° |
| C12 | C13 | C14 | H131 | 120.0° | 120.0° |
| C12 | C13 | C14 | H132 | 118.6° | 120.1° |
| C12 | C13 | H131 | H132 | 118.7° | 120.0° |
| C12 | C13 | C14 | C15 | 159.7° | 125.0° |
| C12 | C13 | C14 | H14 | 20.3° | 55.0° |
| H121 | C12 | C13 | C14 | 84.0° | 60.0° |
| H121 | C12 | C13 | H131 | 156.0° | NaN° |
| H121 | C12 | C13 | H132 | 34.6° | 60.0° |
| H122 | C12 | C13 | C14 | 37.0° | 60.0° |
| H122 | C12 | C13 | H131 | 83.1° | 60.0° |
| H122 | C12 | C13 | H132 | 155.5° | 180.0° |
| C14 | C13 | H131 | H132 | 118.7° | 120.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 0.0° | 0.0° |
| H131 | C13 | C14 | C15 | 80.3° | 5.0° |
| H131 | C13 | C14 | H14 | 99.7° | 175.0° |
| H132 | C13 | C14 | C15 | 41.1° | 115.0° |
| H132 | C13 | C14 | H14 | 138.9° | 65.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | O1 | 27.3° | 5.1° |
| C14 | C15 | C16 | C17 | 146.9° | 125.0° |
| C14 | C15 | C16 | H16 | 96.6° | 115.0° |
| H14 | C14 | C15 | C16 | 0.0° | 0.0° |
| H14 | C14 | C15 | H15 | 180.0° | 180.0° |
| C15 | C16 | O1 | C17 | 124.1° | 120.0° |
| C15 | C16 | O1 | H16 | 119.3° | 120.1° |
| C15 | C16 | C17 | H16 | 119.2° | 120.0° |
| C15 | C16 | O1 | HO1 | 76.2° | 60.0° |
| C15 | C16 | C17 | C18 | 148.6° | 180.0° |
| C15 | C16 | C17 | N1 | 19.3° | 60.0° |
| C15 | C16 | C17 | H17 | 97.2° | 60.0° |
| H15 | C15 | C16 | O1 | 152.7° | 174.9° |
| H15 | C15 | C16 | C17 | 33.1° | 55.0° |
| H15 | C15 | C16 | H16 | 83.4° | 65.0° |
| O1 | C16 | C17 | H16 | 123.8° | 120.0° |
| O1 | C16 | C17 | C18 | 94.5° | 60.0° |
| O1 | C16 | C17 | N1 | 136.2° | 180.0° |
| O1 | C16 | C17 | H17 | 19.7° | 60.0° |
| C17 | C16 | O1 | HO1 | 159.7° | 60.0° |
| C16 | C17 | C18 | N1 | 129.7° | 120.0° |
| C16 | C17 | C18 | H17 | 113.7° | 120.0° |
| C16 | C17 | N1 | H17 | 114.2° | 120.0° |
| C16 | C17 | C18 | O2 | 66.4° | 175.0° |
| C16 | C17 | C18 | H181 | 53.6° | 65.0° |
| C16 | C17 | C18 | H182 | 177.8° | 55.0° |
| C16 | C17 | N1 | C37 | 134.5° | 60.0° |
| C16 | C17 | N1 | HN1 | 45.5° | 120.0° |
| H16 | C16 | O1 | HO1 | 43.1° | 180.0° |
| H16 | C16 | C17 | C18 | 29.3° | 60.0° |
| H16 | C16 | C17 | N1 | 100.0° | 60.0° |
| H16 | C16 | C17 | H17 | 143.6° | 180.0° |
| C18 | C17 | N1 | H17 | 114.9° | 119.9° |
| C17 | C18 | O2 | H181 | 120.0° | 120.0° |
| C17 | C18 | O2 | H182 | 115.8° | 120.0° |
| C17 | C18 | H181 | H182 | 116.4° | 120.0° |
| C17 | C18 | O2 | C19 | 165.2° | 180.0° |
| C18 | C17 | N1 | C37 | 94.6° | 60.1° |
| C18 | C17 | N1 | HN1 | 85.4° | 120.0° |
| N1 | C17 | C18 | O2 | 63.3° | 65.0° |
| N1 | C17 | C18 | H181 | 176.7° | 55.0° |
| N1 | C17 | C18 | H182 | 52.5° | 175.0° |
| C17 | N1 | C37 | HN1 | 180.0° | 180.0° |
| C17 | N1 | C37 | O18 | 0.3° | 0.0° |
| C17 | N1 | C37 | C38 | 179.8° | 180.0° |
| H17 | C17 | C18 | O2 | 179.9° | 55.0° |
| H17 | C17 | C18 | H181 | 60.1° | 175.0° |
| H17 | C17 | C18 | H182 | 64.1° | 65.1° |
| H17 | C17 | N1 | C37 | 20.3° | 180.0° |
| H17 | C17 | N1 | HN1 | 159.7° | 0.0° |
| O2 | C18 | H181 | H182 | 116.4° | 120.0° |
| C18 | O2 | C19 | O3 | 71.9° | 65.0° |
| C18 | O2 | C19 | C36 | 165.7° | 175.0° |
| C18 | O2 | C19 | H19 | 46.1° | 55.0° |
| H181 | C18 | O2 | C19 | 74.8° | 60.0° |
| H182 | C18 | O2 | C19 | 49.4° | 60.0° |
| O2 | C19 | O3 | C36 | 123.3° | 120.0° |
| O2 | C19 | O3 | H19 | 117.0° | 120.0° |
| O2 | C19 | C36 | H19 | 117.2° | 120.0° |
| O2 | C19 | O3 | C20 | 172.7° | 178.8° |
| O2 | C19 | C36 | C35 | 169.4° | 177.6° |
| O2 | C19 | C36 | O17 | 67.6° | 62.5° |
| O2 | C19 | C36 | H36 | 51.9° | 57.7° |
| O3 | C19 | C36 | H19 | 118.2° | 119.9° |
| C19 | O3 | C20 | C21 | 171.8° | 178.9° |
| C19 | O3 | C20 | C22 | 63.0° | 61.1° |
| C19 | O3 | C20 | H20 | 55.0° | 58.8° |
| O3 | C19 | C36 | C35 | 44.7° | 57.6° |
| O3 | C19 | C36 | O17 | 167.8° | 177.5° |
| O3 | C19 | C36 | H36 | 72.8° | 62.4° |
| C36 | C19 | O3 | C20 | 49.4° | 61.1° |
| C19 | C36 | C35 | C22 | 53.9° | 57.0° |
| C19 | C36 | C35 | O16 | 175.8° | 176.8° |
| C19 | C36 | C35 | O17 | 125.3° | 119.9° |
| C19 | C36 | C35 | H36 | 115.0° | 119.9° |
| C19 | C36 | C35 | H35 | 63.8° | 62.9° |
| C19 | C36 | O17 | H36 | 115.2° | 120.1° |
| C19 | C36 | O17 | H4 | 53.9° | 60.0° |
| H19 | C19 | O3 | C20 | 70.4° | 58.8° |
| H19 | C19 | C36 | C35 | 73.5° | 62.4° |
| H19 | C19 | C36 | O17 | 49.6° | 57.5° |
| H19 | C19 | C36 | H36 | 169.0° | 177.7° |
| O3 | C20 | C21 | C22 | 125.8° | 120.0° |
| O3 | C20 | C21 | H20 | 116.1° | 120.0° |
| O3 | C20 | C22 | H20 | 116.2° | 119.9° |
| O3 | C20 | C21 | O4 | 5.4° | 65.0° |
| O3 | C20 | C21 | H211 | 114.6° | 175.0° |
| O3 | C20 | C21 | H212 | 125.0° | 55.0° |
| O3 | C20 | C22 | O5 | 169.2° | 177.5° |
| O3 | C20 | C22 | C35 | 63.5° | 57.6° |
| O3 | C20 | C22 | H22 | 56.4° | 62.3° |
| C21 | C20 | C22 | H20 | 117.1° | 120.1° |
| C20 | C21 | O4 | H211 | 120.0° | 120.0° |
| C20 | C21 | O4 | H212 | 119.7° | 120.1° |
| C20 | C21 | H211 | H212 | 119.7° | 120.1° |
| C20 | C21 | O4 | HO4 | 96.7° | 180.0° |
| C21 | C20 | C22 | O5 | 42.5° | 62.5° |
| C21 | C20 | C22 | C35 | 169.8° | 177.6° |
| C21 | C20 | C22 | H22 | 70.3° | 57.7° |
| C22 | C20 | C21 | O4 | 120.5° | 175.0° |
| C22 | C20 | C21 | H211 | 119.6° | 55.1° |
| C22 | C20 | C21 | H212 | 0.8° | 64.9° |
| C20 | C22 | O5 | C35 | 119.5° | 119.7° |
| C20 | C22 | O5 | H22 | 121.7° | 120.2° |
| C20 | C22 | C35 | H22 | 122.5° | 119.9° |
| C20 | C22 | O5 | C23 | 153.6° | 150.0° |
| C20 | C22 | C35 | O16 | 179.4° | 176.8° |
| C20 | C22 | C35 | C36 | 59.4° | 57.0° |
| C20 | C22 | C35 | H35 | 59.1° | 63.0° |
| H20 | C20 | C21 | O4 | 121.4° | 55.0° |
| H20 | C20 | C21 | H211 | 1.4° | 65.0° |
| H20 | C20 | C21 | H212 | 118.9° | 175.0° |
| H20 | C20 | C22 | O5 | 74.6° | 57.5° |
| H20 | C20 | C22 | C35 | 52.8° | 62.4° |
| H20 | C20 | C22 | H22 | 172.7° | 177.7° |
| O4 | C21 | H211 | H212 | 119.7° | 119.9° |
| H211 | C21 | O4 | HO4 | 143.3° | 60.0° |
| H212 | C21 | O4 | HO4 | 22.9° | 59.9° |
| O5 | C22 | C35 | H22 | 112.5° | 120.2° |
| C22 | O5 | C23 | O6 | 103.9° | 65.0° |
| C22 | O5 | C23 | C34 | 126.9° | 175.1° |
| C22 | O5 | C23 | H23 | 14.0° | 55.0° |
| O5 | C22 | C35 | O16 | 54.4° | 63.3° |
| O5 | C22 | C35 | C36 | 175.5° | 176.9° |
| O5 | C22 | C35 | H35 | 66.0° | 56.9° |
| C35 | C22 | O5 | C23 | 34.2° | 90.3° |
| C22 | C35 | O16 | C36 | 123.5° | 119.5° |
| C22 | C35 | O16 | H35 | 117.8° | 120.2° |
| C22 | C35 | C36 | H35 | 117.7° | 119.9° |
| C22 | C35 | O16 | H3 | 115.3° | 180.0° |
| C22 | C35 | C36 | O17 | 179.1° | 176.9° |
| C22 | C35 | C36 | H36 | 61.1° | 62.9° |
| H22 | C22 | O5 | C23 | 84.7° | 29.8° |
| H22 | C22 | C35 | O16 | 58.1° | 56.9° |
| H22 | C22 | C35 | C36 | 63.0° | 62.9° |
| H22 | C22 | C35 | H35 | 178.5° | 177.1° |
| O5 | C23 | O6 | C34 | 131.6° | 120.0° |
| O5 | C23 | O6 | H23 | 114.6° | 120.0° |
| O5 | C23 | C34 | H23 | 113.5° | 120.1° |
| O5 | C23 | O6 | C24 | 166.9° | 178.9° |
| O5 | C23 | C34 | C27 | 178.8° | 177.6° |
| O5 | C23 | C34 | O15 | 58.0° | 62.5° |
| O5 | C23 | C34 | H34 | 61.4° | 57.7° |
| O6 | C23 | C34 | H23 | 117.8° | 119.9° |
| C23 | O6 | C24 | C25 | 173.8° | 178.9° |
| C23 | O6 | C24 | C26 | 61.5° | 61.2° |
| C23 | O6 | C24 | H24 | 57.2° | 58.8° |
| O6 | C23 | C34 | C27 | 52.5° | 57.6° |
| O6 | C23 | C34 | O15 | 173.3° | 177.4° |
| O6 | C23 | C34 | H34 | 67.3° | 62.3° |
| C34 | C23 | O6 | C24 | 61.5° | 61.2° |
| C23 | C34 | C27 | C26 | 47.1° | 57.0° |
| C23 | C34 | C27 | O9 | 173.3° | 176.8° |
| C23 | C34 | C27 | O15 | 121.7° | 119.9° |
| C23 | C34 | C27 | H34 | 118.9° | 119.9° |
| C23 | C34 | C27 | H27 | 68.1° | 62.9° |
| C23 | C34 | O15 | H34 | 118.9° | 120.2° |
| C23 | C34 | O15 | H2 | 155.5° | 60.0° |
| H23 | C23 | O6 | C24 | 52.3° | 58.8° |
| H23 | C23 | C34 | C27 | 65.3° | 62.3° |
| H23 | C23 | C34 | O15 | 55.5° | 57.5° |
| H23 | C23 | C34 | H34 | 174.9° | 177.7° |
| O6 | C24 | C25 | C26 | 123.9° | 119.9° |
| O6 | C24 | C25 | H24 | 117.6° | 120.0° |
| O6 | C24 | C26 | H24 | 117.8° | 120.0° |
| O6 | C24 | C25 | O7 | 36.3° | 65.0° |
| O6 | C24 | C25 | H251 | 156.3° | 175.0° |
| O6 | C24 | C25 | H252 | 83.5° | 55.0° |
| O6 | C24 | C26 | O8 | 69.6° | 62.3° |
| O6 | C24 | C26 | C27 | 54.2° | 57.6° |
| O6 | C24 | C26 | H26 | 171.9° | 177.6° |
| C25 | C24 | C26 | H24 | 116.8° | 120.0° |
| C24 | C25 | O7 | H251 | 120.0° | 120.0° |
| C24 | C25 | O7 | H252 | 119.8° | 120.0° |
| C24 | C25 | H251 | H252 | 119.8° | 120.0° |
| C24 | C25 | O7 | HO7 | 8.3° | 180.0° |
| C25 | C24 | C26 | O8 | 55.8° | 57.7° |
| C25 | C24 | C26 | C27 | 179.6° | 177.6° |
| C25 | C24 | C26 | H26 | 62.7° | 62.5° |
| C26 | C24 | C25 | O7 | 160.1° | 175.1° |
| C26 | C24 | C25 | H251 | 79.8° | 55.1° |
| C26 | C24 | C25 | H252 | 40.3° | 64.9° |
| C24 | C26 | O8 | C27 | 123.8° | 119.7° |
| C24 | C26 | O8 | H26 | 118.6° | 120.1° |
| C24 | C26 | C27 | H26 | 118.5° | 119.9° |
| C24 | C26 | O8 | HO8 | 148.4° | 60.0° |
| C24 | C26 | C27 | O9 | 173.5° | 176.9° |
| C24 | C26 | C27 | C34 | 48.7° | 57.0° |
| C24 | C26 | C27 | H27 | 68.1° | 62.9° |
| H24 | C24 | C25 | O7 | 81.3° | 55.0° |
| H24 | C24 | C25 | H251 | 38.7° | 65.0° |
| H24 | C24 | C25 | H252 | 158.9° | 175.0° |
| H24 | C24 | C26 | O8 | 172.6° | 177.7° |
| H24 | C24 | C26 | C27 | 63.6° | 62.4° |
| H24 | C24 | C26 | H26 | 54.0° | 57.6° |
| O7 | C25 | H251 | H252 | 119.8° | 119.9° |
| H251 | C25 | O7 | HO7 | 111.7° | 60.0° |
| H252 | C25 | O7 | HO7 | 128.1° | 60.0° |
| O8 | C26 | C27 | H26 | 118.4° | 120.2° |
| O8 | C26 | C27 | O9 | 50.5° | 57.0° |
| O8 | C26 | C27 | C34 | 74.3° | 62.9° |
| O8 | C26 | C27 | H27 | 168.9° | 177.1° |
| C27 | C26 | O8 | HO8 | 24.6° | 179.7° |
| C26 | C27 | O9 | C34 | 127.2° | 119.5° |
| C26 | C27 | O9 | H27 | 115.4° | 120.2° |
| C26 | C27 | C34 | H27 | 115.2° | 119.9° |
| C26 | C27 | O9 | C28 | 162.9° | 150.0° |
| C26 | C27 | C34 | O15 | 168.8° | 176.9° |
| C26 | C27 | C34 | H34 | 71.7° | 62.9° |
| H26 | C26 | O8 | HO8 | 93.0° | 60.1° |
| H26 | C26 | C27 | O9 | 68.0° | 63.2° |
| H26 | C26 | C27 | C34 | 167.3° | 176.9° |
| H26 | C26 | C27 | H27 | 50.5° | 57.0° |
| O9 | C27 | C34 | H27 | 118.7° | 120.3° |
| C27 | O9 | C28 | O10 | 90.0° | 70.0° |
| C27 | O9 | C28 | C33 | 90.0° | 170.1° |
| C27 | O9 | C28 | H28 | 90.0° | 50.1° |
| O9 | C27 | C34 | O15 | 65.1° | 63.3° |
| O9 | C27 | C34 | H34 | 54.4° | 56.9° |
| C34 | C27 | O9 | C28 | 69.9° | 90.4° |
| C27 | C34 | O15 | H34 | 119.8° | 120.2° |
| C27 | C34 | O15 | H2 | 34.2° | 179.6° |
| H27 | C27 | O9 | C28 | 47.4° | 29.9° |
| H27 | C27 | C34 | O15 | 53.6° | 57.0° |
| H27 | C27 | C34 | H34 | 173.1° | 177.2° |
| O9 | C28 | O10 | C33 | 90.0° | 120.0° |
| O9 | C28 | O10 | H28 | 90.0° | 120.1° |
| O9 | C28 | C33 | H28 | 90.0° | 120.0° |
| O9 | C28 | O10 | C29 | 90.0° | 178.8° |
| O9 | C28 | C33 | C32 | 90.0° | 177.6° |
| O9 | C28 | C33 | O14 | 90.0° | 57.7° |
| O9 | C28 | C33 | H33 | 90.0° | 62.4° |
| O10 | C28 | C33 | H28 | 90.0° | 120.0° |
| C28 | O10 | C29 | C30 | 90.0° | 178.9° |
| C28 | O10 | C29 | C31 | 90.0° | 61.2° |
| C28 | O10 | C29 | H29 | 90.0° | 58.8° |
| O10 | C28 | C33 | C32 | 90.0° | 57.5° |
| O10 | C28 | C33 | O14 | 90.0° | 62.3° |
| O10 | C28 | C33 | H33 | 90.0° | 177.5° |
| C33 | C28 | O10 | C29 | 90.0° | 61.1° |
| C28 | C33 | C32 | C31 | 90.0° | 56.9° |
| C28 | C33 | C32 | O13 | 90.0° | 176.9° |
| C28 | C33 | C32 | O14 | 90.0° | 119.9° |
| C28 | C33 | C32 | H33 | 90.0° | 120.0° |
| C28 | C33 | C32 | H32 | 90.0° | 62.9° |
| C28 | C33 | O14 | H33 | 90.0° | 120.1° |
| C28 | C33 | O14 | H1 | 90.0° | 60.0° |
| H28 | C28 | O10 | C29 | 90.0° | 58.8° |
| H28 | C28 | C33 | C32 | 90.0° | 62.4° |
| H28 | C28 | C33 | O14 | 90.0° | 177.7° |
| H28 | C28 | C33 | H33 | 90.0° | 57.6° |
| O10 | C29 | C30 | C31 | 90.0° | 119.9° |
| O10 | C29 | C30 | H29 | 90.0° | 120.1° |
| O10 | C29 | C31 | H29 | 90.0° | 120.0° |
| O10 | C29 | C30 | O11 | 90.0° | 65.0° |
| O10 | C29 | C30 | H301 | 90.0° | 55.0° |
| O10 | C29 | C30 | H302 | 90.0° | 175.0° |
| O10 | C29 | C31 | O12 | 90.0° | 62.3° |
| O10 | C29 | C31 | C32 | 90.0° | 57.6° |
| O10 | C29 | C31 | H31 | 90.0° | 177.6° |
| C30 | C29 | C31 | H29 | 90.0° | 120.0° |
| C29 | C30 | O11 | H301 | 90.0° | 120.0° |
| C29 | C30 | O11 | H302 | 90.0° | 119.9° |
| C29 | C30 | H301 | H302 | 90.0° | 120.0° |
| C29 | C30 | O11 | H11 | 90.0° | 180.0° |
| C30 | C29 | C31 | O12 | 90.0° | 57.7° |
| C30 | C29 | C31 | C32 | 90.0° | 177.6° |
| C30 | C29 | C31 | H31 | 90.0° | 62.4° |
| C31 | C29 | C30 | O11 | 90.0° | 175.0° |
| C31 | C29 | C30 | H301 | 90.0° | 64.9° |
| C31 | C29 | C30 | H302 | 90.0° | 55.1° |
| C29 | C31 | O12 | C32 | 90.0° | 119.7° |
| C29 | C31 | O12 | H31 | 90.0° | 120.2° |
| C29 | C31 | C32 | H31 | 90.0° | 120.0° |
| C29 | C31 | O12 | H12 | 90.0° | 179.9° |
| C29 | C31 | C32 | O13 | 90.0° | 176.8° |
| C29 | C31 | C32 | C33 | 90.0° | 56.9° |
| C29 | C31 | C32 | H32 | 90.0° | 62.9° |
| H29 | C29 | C30 | O11 | 90.0° | 55.0° |
| H29 | C29 | C30 | H301 | 90.0° | 175.1° |
| H29 | C29 | C30 | H302 | 90.0° | 64.9° |
| H29 | C29 | C31 | O12 | 90.0° | 177.7° |
| H29 | C29 | C31 | C32 | 90.0° | 62.4° |
| H29 | C29 | C31 | H31 | 90.0° | 57.6° |
| O11 | C30 | H301 | H302 | 90.0° | 120.0° |
| H301 | C30 | O11 | H11 | 90.0° | 60.0° |
| H302 | C30 | O11 | H11 | 90.0° | 60.1° |
| O12 | C31 | C32 | H31 | 90.0° | 120.1° |
| O12 | C31 | C32 | O13 | 90.0° | 56.9° |
| O12 | C31 | C32 | C33 | 90.0° | 63.0° |
| O12 | C31 | C32 | H32 | 90.0° | 177.1° |
| C32 | C31 | O12 | H12 | 90.0° | 60.2° |
| C31 | C32 | O13 | C33 | 90.0° | 119.6° |
| C31 | C32 | O13 | H32 | 90.0° | 120.2° |
| C31 | C32 | C33 | H32 | 90.0° | 119.9° |
| C31 | C32 | O13 | H13 | 90.0° | 180.0° |
| C31 | C32 | C33 | O14 | 90.0° | 63.0° |
| C31 | C32 | C33 | H33 | 90.0° | 176.9° |
| H31 | C31 | O12 | H12 | 90.0° | 59.9° |
| H31 | C31 | C32 | O13 | 90.0° | 63.2° |
| H31 | C31 | C32 | C33 | 90.0° | 176.9° |
| H31 | C31 | C32 | H32 | 90.0° | 57.1° |
| O13 | C32 | C33 | H32 | 90.0° | 120.2° |
| O13 | C32 | C33 | O14 | 90.0° | 57.0° |
| O13 | C32 | C33 | H33 | 90.0° | 63.2° |
| C33 | C32 | O13 | H13 | 90.0° | 60.4° |
| C32 | C33 | O14 | H33 | 90.0° | 120.2° |
| C32 | C33 | O14 | H1 | 90.0° | 179.7° |
| H32 | C32 | O13 | H13 | 90.0° | 59.8° |
| H32 | C32 | C33 | O14 | 90.0° | 177.2° |
| H32 | C32 | C33 | H33 | 90.0° | 57.0° |
| H33 | C33 | O14 | H1 | 90.0° | 60.1° |
| H34 | C34 | O15 | H2 | 85.6° | 60.2° |
| O16 | C35 | C36 | H35 | 120.4° | 120.3° |
| O16 | C35 | C36 | O17 | 59.0° | 63.3° |
| O16 | C35 | C36 | H36 | 60.8° | 56.9° |
| C36 | C35 | O16 | H3 | 121.2° | 60.4° |
| C35 | C36 | O17 | H36 | 118.1° | 120.2° |
| C35 | C36 | O17 | H4 | 72.8° | 179.7° |
| H35 | C35 | O16 | H3 | 2.6° | 59.9° |
| H35 | C35 | C36 | O17 | 61.4° | 57.0° |
| H35 | C35 | C36 | H36 | 178.8° | 177.2° |
| H36 | C36 | O17 | H4 | 169.1° | 60.1° |
| N1 | C37 | O18 | C38 | 179.9° | 180.0° |
| N1 | C37 | C38 | C39 | 124.0° | 180.0° |
| N1 | C37 | C38 | H381 | 4.0° | 60.0° |
| N1 | C37 | C38 | H382 | 117.3° | 60.1° |
| HN1 | N1 | C37 | O18 | 179.7° | 180.0° |
| HN1 | N1 | C37 | C38 | 0.2° | 0.0° |
| O18 | C37 | C38 | C39 | 56.1° | 0.0° |
| O18 | C37 | C38 | H381 | 176.1° | 120.0° |
| O18 | C37 | C38 | H382 | 62.6° | 120.0° |
| C37 | C38 | C39 | H381 | 120.0° | 120.0° |
| C37 | C38 | C39 | H382 | 118.8° | 119.9° |
| C37 | C38 | H381 | H382 | 118.8° | 120.0° |
| C37 | C38 | C39 | C40 | 84.0° | 180.0° |
| C37 | C38 | C39 | H391 | 156.0° | 60.0° |
| C37 | C38 | C39 | H392 | 34.6° | 60.0° |
| C39 | C38 | H381 | H382 | 118.8° | 120.0° |
| C38 | C39 | C40 | H391 | 120.0° | 120.0° |
| C38 | C39 | C40 | H392 | 118.6° | 120.0° |
| C38 | C39 | H391 | H392 | 118.7° | 120.0° |
| C38 | C39 | C40 | C41 | 170.1° | 180.0° |
| C38 | C39 | C40 | H401 | 50.1° | 60.0° |
| C38 | C39 | C40 | H402 | 70.3° | 60.0° |
| H381 | C38 | C39 | C40 | 36.0° | 60.0° |
| H381 | C38 | C39 | H391 | 84.0° | 180.0° |
| H381 | C38 | C39 | H392 | 154.6° | 60.0° |
| H382 | C38 | C39 | C40 | 157.2° | 60.1° |
| H382 | C38 | C39 | H391 | 37.2° | 59.9° |
| H382 | C38 | C39 | H392 | 84.2° | 179.9° |
| C40 | C39 | H391 | H392 | 118.7° | 120.0° |
| C39 | C40 | C41 | H401 | 120.0° | 120.0° |
| C39 | C40 | C41 | H402 | 119.5° | 120.0° |
| C39 | C40 | H401 | H402 | 119.5° | 120.1° |
| C39 | C40 | C41 | C42 | 169.0° | 180.0° |
| C39 | C40 | C41 | H411 | 71.0° | 60.0° |
| C39 | C40 | C41 | H412 | 49.8° | 60.0° |
| H391 | C39 | C40 | C41 | 69.9° | 60.0° |
| H391 | C39 | C40 | H401 | 170.1° | 180.0° |
| H391 | C39 | C40 | H402 | 49.7° | 60.0° |
| H392 | C39 | C40 | C41 | 51.5° | 60.0° |
| H392 | C39 | C40 | H401 | 68.5° | 59.9° |
| H392 | C39 | C40 | H402 | 171.1° | 180.0° |
| C41 | C40 | H401 | H402 | 119.5° | 120.0° |
| C40 | C41 | C42 | H411 | 120.0° | 120.0° |
| C40 | C41 | C42 | H412 | 119.2° | 120.1° |
| C40 | C41 | H411 | H412 | 119.2° | 120.1° |
| C40 | C41 | C42 | C43 | 151.8° | 180.0° |
| C40 | C41 | C42 | H421 | 88.3° | 60.0° |
| C40 | C41 | C42 | H422 | 33.1° | 59.9° |
| H401 | C40 | C41 | C42 | 49.0° | 60.0° |
| H401 | C40 | C41 | H411 | 169.0° | 180.0° |
| H401 | C40 | C41 | H412 | 70.2° | 60.0° |
| H402 | C40 | C41 | C42 | 71.5° | 60.0° |
| H402 | C40 | C41 | H411 | 48.5° | 60.0° |
| H402 | C40 | C41 | H412 | 169.3° | 180.0° |
| C42 | C41 | H411 | H412 | 119.2° | 119.9° |
| C41 | C42 | C43 | H421 | 120.0° | 120.0° |
| C41 | C42 | C43 | H422 | 118.6° | 120.0° |
| C41 | C42 | H421 | H422 | 118.7° | 119.9° |
| C41 | C42 | C43 | C44 | 95.0° | 180.0° |
| C41 | C42 | C43 | H431 | 145.0° | 60.0° |
| C41 | C42 | C43 | H432 | 23.0° | 60.0° |
| H411 | C41 | C42 | C43 | 31.8° | 60.0° |
| H411 | C41 | C42 | H421 | 151.8° | 180.0° |
| H411 | C41 | C42 | H422 | 86.9° | 60.1° |
| H412 | C41 | C42 | C43 | 89.0° | 59.9° |
| H412 | C41 | C42 | H421 | 31.0° | 60.1° |
| H412 | C41 | C42 | H422 | 152.3° | 180.0° |
| C43 | C42 | H421 | H422 | 118.7° | 120.0° |
| C42 | C43 | C44 | H431 | 120.0° | 120.0° |
| C42 | C43 | C44 | H432 | 118.0° | 120.0° |
| C42 | C43 | H431 | H432 | 118.2° | 120.0° |
| C42 | C43 | C44 | H441 | 87.7° | 60.0° |
| C42 | C43 | C44 | H442 | 152.3° | 60.0° |
| C42 | C43 | C44 | H443 | 32.3° | 180.0° |
| H421 | C42 | C43 | C44 | 25.0° | 60.0° |
| H421 | C42 | C43 | H431 | 95.0° | 180.0° |
| H421 | C42 | C43 | H432 | 143.0° | 60.0° |
| H422 | C42 | C43 | C44 | 146.3° | 60.0° |
| H422 | C42 | C43 | H431 | 26.3° | 60.0° |
| H422 | C42 | C43 | H432 | 95.6° | 180.0° |
| C44 | C43 | H431 | H432 | 118.2° | 120.0° |
| C43 | C44 | H441 | H442 | 120.0° | 120.0° |
| C43 | C44 | H441 | H443 | 120.0° | 120.0° |
| C43 | C44 | H442 | H443 | 120.0° | 120.0° |
| H431 | C43 | C44 | H441 | 32.3° | 180.0° |
| H431 | C43 | C44 | H442 | 87.7° | 60.0° |
| H431 | C43 | C44 | H443 | 152.3° | 60.0° |
| H432 | C43 | C44 | H441 | 154.3° | 60.0° |
| H432 | C43 | C44 | H442 | 34.3° | 180.0° |
| H432 | C43 | C44 | H443 | 85.7° | 60.0° |
| H441 | C44 | H442 | H443 | 120.0° | 120.0° |
