CHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.44Å | 1.33Å | |
| C1 | C9 | sing | 1.47Å | 1.48Å | |
| C1 | C12 | doub | 1.35Å | 1.34Å | |
| C2 | C3 | trip | 1.19Å | 1.25Å | |
| C3 | C4 | sing | 1.48Å | 1.52Å | |
| C4 | O2 | sing | 1.43Å | 1.46Å | |
| C4 | C5 | sing | 1.54Å | 1.55Å | |
| C4 | C33 | sing | 1.53Å | 1.54Å | |
| O2 | C5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.48Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | trip | 1.19Å | 1.22Å | |
| C7 | C8 | sing | 1.43Å | 1.31Å | |
| C8 | C9 | doub | 1.38Å | 1.34Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.52Å | 1.54Å | |
| C10 | O1 | sing | 1.43Å | 1.46Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| O1 | C13 | sing | 1.43Å | 1.42Å | |
| C11 | O6 | sing | 1.45Å | 1.47Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| O6 | C20 | sing | 1.35Å | 1.47Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | O3 | sing | 1.43Å | 1.44Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| O3 | C17 | sing | 1.43Å | 1.43Å | |
| C14 | N1 | sing | 1.47Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.46Å | |
| C14 | H14 | sing | 1.09Å | 1.12Å | |
| N1 | C19 | sing | 1.47Å | 1.48Å | |
| N1 | HN1 | sing | 1.01Å | 1.02Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å | |
| C15 | O4 | sing | 1.43Å | 1.41Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C16 | O5 | sing | 1.43Å | 1.42Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H16 | sing | 1.09Å | 1.11Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H17 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| C20 | O7 | doub | 1.22Å | 1.23Å | |
| C20 | C21 | sing | 1.47Å | 1.45Å | |
| C21 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | C26 | sing | 1.46Å | 1.41Å | Aromatic |
| C22 | O9 | sing | 1.36Å | 1.40Å | |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C23 | C24 | doub | 1.36Å | 1.38Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | sing | 1.41Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | doub | 1.42Å | 1.41Å | Aromatic |
| C25 | C30 | sing | 1.41Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.37Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | O8 | sing | 1.36Å | 1.39Å | |
| C28 | C29 | sing | 1.40Å | 1.37Å | Aromatic |
| O8 | C31 | sing | 1.43Å | 1.44Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C31 | H313 | sing | 1.09Å | 1.11Å | |
| C29 | C30 | doub | 1.36Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | C32 | sing | 1.51Å | 1.50Å | |
| C32 | H321 | sing | 1.09Å | 1.12Å | |
| C32 | H322 | sing | 1.09Å | 1.12Å | |
| C32 | H323 | sing | 1.09Å | 1.12Å | |
| C33 | O10 | sing | 1.46Å | 1.41Å | |
| C33 | C35 | sing | 1.54Å | 1.50Å | |
| C33 | H33 | sing | 1.09Å | 1.11Å | |
| O10 | C34 | sing | 1.34Å | 1.31Å | |
| C34 | O11 | doub | 1.21Å | 1.22Å | |
| C34 | O12 | sing | 1.34Å | 1.31Å | |
| O12 | C35 | sing | 1.46Å | 1.40Å | |
| C35 | H351 | sing | 1.09Å | 1.12Å | |
| C35 | H352 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C9 | 123.2° | 125.0° |
| C2 | C1 | C12 | 123.4° | 124.0° |
| C1 | C2 | C3 | 160.2° | 165.8° |
| C9 | C1 | C12 | 113.1° | 111.0° |
| C1 | C9 | C8 | 131.9° | 128.3° |
| C1 | C9 | C10 | 104.1° | 106.5° |
| C1 | C12 | C11 | 109.1° | 110.4° |
| C1 | C12 | H12 | 120.1° | 124.8° |
| C2 | C3 | C4 | 162.9° | 158.0° |
| C3 | C4 | O2 | 121.6° | 116.6° |
| C3 | C4 | C5 | 113.1° | 115.2° |
| C3 | C4 | C33 | 112.7° | 116.4° |
| O2 | C4 | C5 | 56.3° | 57.4° |
| O2 | C4 | C33 | 120.8° | 118.8° |
| C4 | O2 | C5 | 65.0° | 65.1° |
| C5 | C4 | C33 | 120.6° | 119.5° |
| C4 | C5 | O2 | 58.8° | 57.5° |
| C4 | C5 | C6 | 116.8° | 115.7° |
| C4 | C5 | H5 | 138.8° | 118.9° |
| C4 | C33 | O10 | 108.8° | 110.5° |
| C4 | C33 | C35 | 117.5° | 110.5° |
| C4 | C33 | H33 | 102.9° | 110.5° |
| O2 | C5 | C6 | 124.1° | 116.8° |
| O2 | C5 | H5 | 132.5° | 118.8° |
| C6 | C5 | H5 | 89.5° | 116.3° |
| C5 | C6 | C7 | 162.1° | 157.4° |
| C6 | C7 | C8 | 160.9° | 166.5° |
| C7 | C8 | C9 | 128.4° | 120.8° |
| C7 | C8 | H8 | 114.7° | 119.1° |
| C9 | C8 | H8 | 117.0° | 120.0° |
| C8 | C9 | C10 | 123.8° | 125.2° |
| C9 | C10 | O1 | 108.2° | 110.7° |
| C9 | C10 | C11 | 104.9° | 103.3° |
| C9 | C10 | H10 | 114.2° | 110.6° |
| O1 | C10 | C11 | 112.1° | 110.7° |
| O1 | C10 | H10 | 107.3° | 110.6° |
| C10 | O1 | C13 | 113.5° | 106.8° |
| C11 | C10 | H10 | 110.3° | 110.7° |
| C10 | C11 | O6 | 109.7° | 110.3° |
| C10 | C11 | C12 | 103.1° | 104.9° |
| C10 | C11 | H11 | 114.2° | 110.4° |
| O1 | C13 | O3 | 110.0° | 109.4° |
| O1 | C13 | C14 | 111.0° | 109.3° |
| O1 | C13 | H13 | 108.0° | 109.4° |
| O6 | C11 | C12 | 111.8° | 110.4° |
| O6 | C11 | H11 | 105.9° | 110.3° |
| C11 | O6 | C20 | 118.6° | 120.0° |
| C12 | C11 | H11 | 112.2° | 110.3° |
| C11 | C12 | H12 | 130.8° | 124.9° |
| O6 | C20 | O7 | 115.7° | 120.0° |
| O6 | C20 | C21 | 124.4° | 120.0° |
| O3 | C13 | C14 | 109.2° | 109.8° |
| O3 | C13 | H13 | 109.8° | 109.3° |
| C13 | O3 | C17 | 114.6° | 107.6° |
| C14 | C13 | H13 | 108.8° | 109.5° |
| C13 | C14 | N1 | 114.6° | 109.6° |
| C13 | C14 | C15 | 110.3° | 109.1° |
| C13 | C14 | H14 | 103.4° | 109.6° |
| O3 | C17 | C16 | 109.4° | 109.8° |
| O3 | C17 | C18 | 106.0° | 109.4° |
| O3 | C17 | H17 | 111.9° | 109.4° |
| N1 | C14 | C15 | 102.6° | 109.6° |
| N1 | C14 | H14 | 111.0° | 109.5° |
| C14 | N1 | C19 | 122.4° | 106.7° |
| C14 | N1 | HN1 | 107.6° | 106.7° |
| C15 | C14 | H14 | 115.3° | 109.5° |
| C14 | C15 | O4 | 103.5° | 109.6° |
| C14 | C15 | C16 | 110.4° | 108.7° |
| C14 | C15 | H15 | 113.1° | 109.6° |
| C19 | N1 | HN1 | 107.6° | 106.7° |
| N1 | C19 | H191 | 122.5° | 109.5° |
| N1 | C19 | H192 | 107.6° | 109.4° |
| N1 | C19 | H193 | 107.6° | 109.5° |
| H191 | C19 | H192 | 107.6° | 109.4° |
| H191 | C19 | H193 | 107.6° | 109.5° |
| H192 | C19 | H193 | 102.1° | 109.5° |
| O4 | C15 | C16 | 110.5° | 109.7° |
| O4 | C15 | H15 | 113.1° | 109.6° |
| C15 | O4 | HO4 | 103.4° | 106.8° |
| C16 | C15 | H15 | 106.3° | 109.7° |
| C15 | C16 | O5 | 106.2° | 109.6° |
| C15 | C16 | C17 | 107.4° | 109.0° |
| C15 | C16 | H16 | 114.5° | 109.6° |
| O5 | C16 | C17 | 113.8° | 109.6° |
| O5 | C16 | H16 | 108.2° | 109.6° |
| C16 | O5 | HO5 | 106.3° | 106.8° |
| C17 | C16 | H16 | 107.0° | 109.5° |
| C16 | C17 | C18 | 109.8° | 109.4° |
| C16 | C17 | H17 | 108.3° | 109.4° |
| C18 | C17 | H17 | 111.4° | 109.4° |
| C17 | C18 | H181 | 106.0° | 109.5° |
| C17 | C18 | H182 | 113.5° | 109.5° |
| C17 | C18 | H183 | 113.5° | 109.5° |
| H181 | C18 | H182 | 113.5° | 109.5° |
| H181 | C18 | H183 | 113.5° | 109.4° |
| H182 | C18 | H183 | 96.9° | 109.4° |
| O7 | C20 | C21 | 119.9° | 120.0° |
| C20 | C21 | C22 | 119.5° | 120.7° |
| C20 | C21 | C26 | 121.0° | 120.7° |
| C22 | C21 | C26 | 117.2° | 118.5° |
| C21 | C22 | O9 | 122.1° | 119.8° |
| C21 | C22 | C23 | 121.1° | 120.3° |
| C21 | C26 | C25 | 120.5° | 118.9° |
| C21 | C26 | C27 | 120.8° | 121.4° |
| O9 | C22 | C23 | 116.8° | 119.9° |
| C22 | O9 | HO9 | 122.1° | 106.8° |
| C22 | C23 | C24 | 120.7° | 121.8° |
| C22 | C23 | H23 | 120.6° | 119.1° |
| C24 | C23 | H23 | 118.7° | 119.0° |
| C23 | C24 | C25 | 119.3° | 120.8° |
| C23 | C24 | H24 | 120.0° | 119.6° |
| C25 | C24 | H24 | 120.7° | 119.6° |
| C24 | C25 | C26 | 121.1° | 119.6° |
| C24 | C25 | C30 | 120.2° | 121.1° |
| C26 | C25 | C30 | 118.7° | 119.4° |
| C25 | C26 | C27 | 118.7° | 119.7° |
| C25 | C30 | C29 | 120.7° | 119.8° |
| C25 | C30 | C32 | 122.2° | 120.1° |
| C26 | C27 | C28 | 122.3° | 119.5° |
| C26 | C27 | H27 | 119.9° | 120.2° |
| C28 | C27 | H27 | 117.8° | 120.3° |
| C27 | C28 | O8 | 122.8° | 119.7° |
| C27 | C28 | C29 | 118.0° | 120.7° |
| O8 | C28 | C29 | 119.1° | 119.6° |
| C28 | O8 | C31 | 125.2° | 106.8° |
| C28 | C29 | C30 | 121.5° | 120.9° |
| C28 | C29 | H29 | 118.8° | 119.6° |
| O8 | C31 | H311 | 125.2° | 109.5° |
| O8 | C31 | H312 | 106.6° | 109.5° |
| O8 | C31 | H313 | 106.6° | 109.5° |
| H311 | C31 | H312 | 106.7° | 109.4° |
| H311 | C31 | H313 | 106.7° | 109.5° |
| H312 | C31 | H313 | 103.0° | 109.4° |
| C30 | C29 | H29 | 119.7° | 119.5° |
| C29 | C30 | C32 | 117.1° | 120.1° |
| C30 | C32 | H321 | 122.3° | 109.5° |
| C30 | C32 | H322 | 107.7° | 109.5° |
| C30 | C32 | H323 | 107.7° | 109.5° |
| H321 | C32 | H322 | 107.7° | 109.4° |
| H321 | C32 | H323 | 107.6° | 109.4° |
| H322 | C32 | H323 | 102.1° | 109.5° |
| O10 | C33 | C35 | 104.6° | 104.1° |
| O10 | C33 | H33 | 116.3° | 110.6° |
| C33 | O10 | C34 | 109.3° | 109.0° |
| C35 | C33 | H33 | 107.3° | 110.6° |
| C33 | C35 | O12 | 103.1° | 103.9° |
| C33 | C35 | H351 | 114.6° | 110.5° |
| C33 | C35 | H352 | 114.6° | 110.5° |
| O10 | C34 | O11 | 124.7° | 123.1° |
| O10 | C34 | O12 | 111.7° | 113.9° |
| O11 | C34 | O12 | 123.2° | 123.0° |
| C34 | O12 | C35 | 110.9° | 109.2° |
| O12 | C35 | H351 | 114.7° | 110.6° |
| O12 | C35 | H352 | 114.7° | 110.6° |
| H351 | C35 | H352 | 95.8° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C9 | C12 | 174.7° | 179.7° |
| C1 | C2 | C3 | C4 | 2.4° | 8.7° |
| C2 | C1 | C9 | C8 | 5.6° | 13.4° |
| C2 | C1 | C9 | C10 | 169.9° | 166.9° |
| C2 | C1 | C12 | C11 | 174.7° | 179.1° |
| C2 | C1 | C12 | H12 | 5.3° | 1.0° |
| C9 | C1 | C2 | C3 | 8.4° | 3.9° |
| C1 | C9 | C8 | C7 | 1.9° | 0.9° |
| C1 | C9 | C8 | C10 | 174.7° | 179.6° |
| C1 | C9 | C8 | H8 | 178.1° | 178.8° |
| C1 | C9 | C10 | O1 | 102.0° | 99.3° |
| C1 | C9 | C10 | C11 | 17.8° | 19.2° |
| C1 | C9 | C10 | H10 | 138.7° | 137.7° |
| C9 | C1 | C12 | C11 | 10.6° | 1.2° |
| C9 | C1 | C12 | H12 | 169.4° | 178.7° |
| C12 | C1 | C2 | C3 | 177.4° | 175.8° |
| C12 | C1 | C9 | C8 | 179.8° | 166.2° |
| C12 | C1 | C9 | C10 | 4.8° | 13.4° |
| C1 | C12 | C11 | C10 | 21.4° | 11.2° |
| C1 | C12 | C11 | O6 | 96.4° | 107.7° |
| C1 | C12 | C11 | H12 | 180.0° | 179.9° |
| C1 | C12 | C11 | H11 | 144.8° | 130.1° |
| C2 | C3 | C4 | O2 | 59.4° | 62.4° |
| C2 | C3 | C4 | C5 | 4.1° | 2.1° |
| C2 | C3 | C4 | C33 | 145.2° | 149.5° |
| C3 | C4 | O2 | C5 | 98.2° | 104.2° |
| C3 | C4 | O2 | C33 | 153.5° | 147.4° |
| C3 | C4 | C5 | C33 | 137.6° | 146.2° |
| C3 | C4 | C5 | C6 | 1.7° | 0.0° |
| C3 | C4 | C5 | H5 | 126.0° | 145.8° |
| C3 | C4 | C33 | O10 | 178.7° | 82.3° |
| C3 | C4 | C33 | C35 | 62.8° | 32.4° |
| C3 | C4 | C33 | H33 | 54.8° | 155.1° |
| O2 | C4 | C5 | C33 | 108.7° | 107.1° |
| O2 | C4 | C5 | C6 | 115.4° | 106.7° |
| O2 | C4 | C5 | H5 | 120.4° | 107.5° |
| O2 | C4 | C33 | O10 | 23.0° | 130.3° |
| O2 | C4 | C33 | C35 | 141.5° | 115.0° |
| O2 | C4 | C33 | H33 | 100.9° | 7.7° |
| C4 | C5 | C6 | H5 | 147.0° | 146.7° |
| C4 | C5 | C6 | C7 | 2.7° | 2.7° |
| C5 | C4 | C33 | O10 | 43.5° | 63.6° |
| C5 | C4 | C33 | C35 | 75.0° | 178.2° |
| C5 | C4 | C33 | H33 | 167.4° | 59.1° |
| C33 | C4 | C5 | C6 | 135.9° | 146.2° |
| C33 | C4 | C5 | H5 | 11.7° | 0.4° |
| C4 | C33 | O10 | C35 | 126.3° | 118.7° |
| C4 | C33 | O10 | H33 | 115.5° | 122.6° |
| C4 | C33 | C35 | H33 | 115.2° | 122.7° |
| C4 | C33 | O10 | C34 | 120.6° | 118.6° |
| C4 | C33 | C35 | O12 | 113.7° | 118.6° |
| C4 | C33 | C35 | H351 | 121.0° | 122.8° |
| C4 | C33 | C35 | H352 | 11.6° | 0.0° |
| O2 | C5 | C6 | H5 | 144.0° | 148.4° |
| O2 | C5 | C6 | C7 | 71.6° | 62.2° |
| C5 | C6 | C7 | C8 | 2.5° | 57.3° |
| H5 | C5 | C6 | C7 | 144.4° | 149.5° |
| C6 | C7 | C8 | C9 | 5.8° | 59.5° |
| C6 | C7 | C8 | H8 | 174.2° | 118.5° |
| C7 | C8 | C9 | H8 | 179.9° | 177.9° |
| C7 | C8 | C9 | C10 | 176.6° | 179.5° |
| C8 | C9 | C10 | O1 | 73.9° | 81.0° |
| C8 | C9 | C10 | C11 | 166.3° | 160.5° |
| C8 | C9 | C10 | H10 | 45.4° | 41.9° |
| H8 | C8 | C9 | C10 | 3.4° | 1.6° |
| C9 | C10 | O1 | C11 | 115.1° | 113.9° |
| C9 | C10 | O1 | H10 | 123.6° | 123.0° |
| C9 | C10 | C11 | H10 | 123.4° | 118.5° |
| C9 | C10 | O1 | C13 | 168.7° | 158.4° |
| C9 | C10 | C11 | O6 | 96.0° | 100.7° |
| C9 | C10 | C11 | C12 | 23.2° | 18.2° |
| C9 | C10 | C11 | H11 | 145.3° | 137.1° |
| O1 | C10 | C11 | H10 | 119.5° | 123.0° |
| O1 | C10 | C11 | O6 | 146.9° | 140.8° |
| O1 | C10 | C11 | C12 | 93.9° | 100.3° |
| O1 | C10 | C11 | H11 | 28.2° | 18.6° |
| C10 | O1 | C13 | O3 | 69.1° | 72.8° |
| C10 | O1 | C13 | C14 | 169.9° | 167.0° |
| C10 | O1 | C13 | H13 | 50.7° | 47.0° |
| C11 | C10 | O1 | C13 | 76.1° | 87.7° |
| C10 | C11 | O6 | C12 | 113.8° | 115.6° |
| C10 | C11 | O6 | H11 | 123.7° | 122.2° |
| C10 | C11 | C12 | H11 | 123.4° | 118.9° |
| C10 | C11 | O6 | C20 | 75.4° | 149.9° |
| C10 | C11 | C12 | H12 | 158.7° | 168.9° |
| H10 | C10 | O1 | C13 | 45.1° | 35.4° |
| H10 | C10 | C11 | O6 | 27.4° | 17.8° |
| H10 | C10 | C11 | C12 | 146.7° | 136.7° |
| H10 | C10 | C11 | H11 | 91.3° | 104.4° |
| O1 | C13 | O3 | C14 | 122.1° | 120.0° |
| O1 | C13 | O3 | H13 | 118.7° | 119.8° |
| O1 | C13 | C14 | H13 | 118.7° | 119.9° |
| O1 | C13 | O3 | C17 | 64.3° | 52.5° |
| O1 | C13 | C14 | N1 | 49.8° | 61.0° |
| O1 | C13 | C14 | C15 | 65.4° | 58.9° |
| O1 | C13 | C14 | H14 | 170.8° | 178.8° |
| O6 | C11 | C12 | H11 | 118.8° | 122.2° |
| O6 | C11 | C12 | H12 | 83.5° | 72.2° |
| C11 | O6 | C20 | O7 | 20.4° | 0.0° |
| C11 | O6 | C20 | C21 | 161.5° | 180.0° |
| C12 | C11 | O6 | C20 | 170.9° | 94.5° |
| H11 | C11 | O6 | C20 | 48.4° | 27.7° |
| H11 | C11 | C12 | H12 | 35.3° | 50.0° |
| O6 | C20 | O7 | C21 | 178.2° | 180.0° |
| O6 | C20 | C21 | C22 | 154.7° | 90.0° |
| O6 | C20 | C21 | C26 | 7.5° | 89.8° |
| O3 | C13 | C14 | H13 | 119.8° | 120.1° |
| O3 | C13 | C14 | N1 | 171.3° | 178.9° |
| O3 | C13 | C14 | C15 | 56.1° | 61.1° |
| O3 | C13 | C14 | H14 | 67.7° | 58.7° |
| C13 | O3 | C17 | C16 | 59.6° | 67.6° |
| C13 | O3 | C17 | C18 | 177.9° | 172.4° |
| C13 | O3 | C17 | H17 | 60.4° | 52.6° |
| C14 | C13 | O3 | C17 | 57.8° | 67.5° |
| C13 | C14 | N1 | C15 | 119.5° | 119.6° |
| C13 | C14 | N1 | H14 | 116.7° | 120.2° |
| C13 | C14 | C15 | H14 | 116.7° | 119.9° |
| C13 | C14 | N1 | C19 | 61.1° | 90.2° |
| C13 | C14 | N1 | HN1 | 64.2° | 23.5° |
| C13 | C14 | C15 | O4 | 177.3° | 173.6° |
| C13 | C14 | C15 | C16 | 59.0° | 53.7° |
| C13 | C14 | C15 | H15 | 60.0° | 66.1° |
| H13 | C13 | O3 | C17 | 177.0° | 172.3° |
| H13 | C13 | C14 | N1 | 68.9° | 58.9° |
| H13 | C13 | C14 | C15 | 175.9° | 178.8° |
| H13 | C13 | C14 | H14 | 52.1° | 61.4° |
| O3 | C17 | C16 | C15 | 57.4° | 61.3° |
| O3 | C17 | C16 | O5 | 59.8° | 58.7° |
| O3 | C17 | C16 | C18 | 116.0° | 120.0° |
| O3 | C17 | C16 | H17 | 122.2° | 120.1° |
| O3 | C17 | C16 | H16 | 179.2° | 178.9° |
| O3 | C17 | C18 | H17 | 122.0° | 119.8° |
| O3 | C17 | C18 | H181 | 180.0° | 63.3° |
| O3 | C17 | C18 | H182 | 54.7° | 176.6° |
| O3 | C17 | C18 | H183 | 54.7° | 56.7° |
| N1 | C14 | C15 | H14 | 120.8° | 120.2° |
| C14 | N1 | C19 | HN1 | 125.2° | 113.8° |
| C14 | N1 | C19 | H191 | 180.0° | 179.9° |
| C14 | N1 | C19 | H192 | 54.7° | 60.0° |
| C14 | N1 | C19 | H193 | 54.7° | 60.0° |
| N1 | C14 | C15 | O4 | 60.2° | 66.5° |
| N1 | C14 | C15 | C16 | 178.5° | 173.6° |
| N1 | C14 | C15 | H15 | 62.5° | 53.8° |
| C15 | C14 | N1 | C19 | 179.4° | 150.1° |
| C15 | C14 | N1 | HN1 | 55.4° | 96.1° |
| C14 | C15 | O4 | C16 | 118.2° | 119.3° |
| C14 | C15 | O4 | H15 | 122.7° | 120.3° |
| C14 | C15 | C16 | H15 | 123.0° | 119.8° |
| C14 | C15 | O4 | HO4 | 180.0° | 180.0° |
| C14 | C15 | C16 | O5 | 63.1° | 66.3° |
| C14 | C15 | C16 | C17 | 59.0° | 53.7° |
| C14 | C15 | C16 | H16 | 177.6° | 173.5° |
| H14 | C14 | N1 | C19 | 55.6° | 30.0° |
| H14 | C14 | N1 | HN1 | 179.1° | 143.8° |
| H14 | C14 | C15 | O4 | 60.6° | 53.7° |
| H14 | C14 | C15 | C16 | 57.7° | 66.2° |
| H14 | C14 | C15 | H15 | 176.7° | 174.0° |
| N1 | C19 | H191 | H192 | 125.3° | 119.9° |
| N1 | C19 | H191 | H193 | 125.3° | 120.0° |
| N1 | C19 | H192 | H193 | 113.1° | 120.0° |
| HN1 | N1 | C19 | H191 | 54.8° | 66.2° |
| HN1 | N1 | C19 | H192 | 70.5° | 53.8° |
| HN1 | N1 | C19 | H193 | 179.9° | 173.8° |
| H191 | C19 | H192 | H193 | 113.1° | 120.0° |
| O4 | C15 | C16 | H15 | 123.1° | 120.4° |
| O4 | C15 | C16 | O5 | 50.8° | 53.6° |
| O4 | C15 | C16 | C17 | 172.9° | 173.6° |
| O4 | C15 | C16 | H16 | 68.5° | 66.6° |
| C16 | C15 | O4 | HO4 | 61.8° | 60.7° |
| C15 | C16 | O5 | C17 | 118.0° | 119.5° |
| C15 | C16 | O5 | H16 | 123.3° | 120.2° |
| C15 | C16 | C17 | H16 | 123.3° | 119.9° |
| C15 | C16 | O5 | HO5 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 173.4° | 178.7° |
| C15 | C16 | C17 | H17 | 64.7° | 58.9° |
| H15 | C15 | O4 | HO4 | 57.3° | 59.7° |
| H15 | C15 | C16 | O5 | 173.8° | 174.0° |
| H15 | C15 | C16 | C17 | 64.1° | 66.1° |
| H15 | C15 | C16 | H16 | 54.6° | 53.7° |
| O5 | C16 | C17 | H16 | 119.4° | 120.2° |
| O5 | C16 | C17 | C18 | 56.1° | 61.4° |
| O5 | C16 | C17 | H17 | 178.0° | 178.8° |
| C17 | C16 | O5 | HO5 | 62.0° | 60.4° |
| C16 | C17 | C18 | H17 | 119.9° | 119.9° |
| C16 | C17 | C18 | H181 | 61.9° | 176.4° |
| C16 | C17 | C18 | H182 | 63.4° | 56.3° |
| C16 | C17 | C18 | H183 | 172.8° | 63.7° |
| H16 | C16 | O5 | HO5 | 56.7° | 59.8° |
| H16 | C16 | C17 | C18 | 63.3° | 58.8° |
| H16 | C16 | C17 | H17 | 58.6° | 61.0° |
| C17 | C18 | H181 | H182 | 125.3° | 120.1° |
| C17 | C18 | H181 | H183 | 125.3° | 120.0° |
| C17 | C18 | H182 | H183 | 119.4° | 120.0° |
| H17 | C17 | C18 | H181 | 58.0° | 56.5° |
| H17 | C17 | C18 | H182 | 176.7° | 63.6° |
| H17 | C17 | C18 | H183 | 67.3° | 176.4° |
| H181 | C18 | H182 | H183 | 119.4° | 120.0° |
| O7 | C20 | C21 | C22 | 27.2° | 90.0° |
| O7 | C20 | C21 | C26 | 170.6° | 90.2° |
| C20 | C21 | C22 | C26 | 162.9° | 179.8° |
| C20 | C21 | C22 | O9 | 19.1° | 0.0° |
| C20 | C21 | C22 | C23 | 158.8° | 180.0° |
| C20 | C21 | C26 | C25 | 159.0° | 179.6° |
| C20 | C21 | C26 | C27 | 21.2° | 0.6° |
| C21 | C22 | O9 | C23 | 178.0° | 180.0° |
| C21 | C22 | O9 | HO9 | 180.0° | 90.0° |
| C21 | C22 | C23 | C24 | 1.7° | 0.1° |
| C21 | C22 | C23 | H23 | 178.4° | 180.0° |
| C22 | C21 | C26 | C25 | 3.6° | 0.6° |
| C22 | C21 | C26 | C27 | 176.2° | 179.6° |
| C26 | C21 | C22 | O9 | 178.0° | 179.8° |
| C26 | C21 | C22 | C23 | 4.0° | 0.2° |
| C21 | C26 | C25 | C24 | 0.8° | 0.6° |
| C21 | C26 | C25 | C27 | 179.8° | 179.1° |
| C21 | C26 | C25 | C30 | 178.5° | 179.8° |
| C21 | C26 | C27 | C28 | 178.9° | 179.6° |
| C21 | C26 | C27 | H27 | 1.1° | 0.6° |
| O9 | C22 | C23 | C24 | 179.7° | 180.0° |
| O9 | C22 | C23 | H23 | 0.3° | 0.0° |
| C23 | C22 | O9 | HO9 | 2.0° | 90.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.3° | 0.0° |
| C22 | C23 | C24 | H24 | 178.7° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.8° | 0.4° |
| C23 | C24 | C25 | C30 | 179.0° | 180.0° |
| H23 | C23 | C24 | C25 | 178.7° | 179.9° |
| H23 | C23 | C24 | H24 | 1.3° | 0.0° |
| C24 | C25 | C26 | C30 | 179.3° | 179.6° |
| C24 | C25 | C26 | C27 | 179.0° | 179.7° |
| C24 | C25 | C30 | C29 | 179.7° | 180.0° |
| C24 | C25 | C30 | C32 | 1.1° | 0.1° |
| H24 | C24 | C25 | C26 | 178.3° | 179.6° |
| H24 | C24 | C25 | C30 | 1.0° | 0.0° |
| C25 | C26 | C27 | C28 | 1.3° | 0.6° |
| C25 | C26 | C27 | H27 | 178.7° | 179.7° |
| C26 | C25 | C30 | C29 | 1.0° | 0.4° |
| C26 | C25 | C30 | C32 | 178.1° | 179.6° |
| C30 | C25 | C26 | C27 | 1.7° | 0.7° |
| C25 | C30 | C29 | C28 | 0.2° | 0.0° |
| C25 | C30 | C29 | C32 | 179.2° | 179.9° |
| C25 | C30 | C29 | H29 | 179.8° | 180.0° |
| C25 | C30 | C32 | H321 | 180.0° | 90.1° |
| C25 | C30 | C32 | H322 | 54.7° | 150.0° |
| C25 | C30 | C32 | H323 | 54.7° | 29.9° |
| C26 | C27 | C28 | H27 | 180.0° | 179.7° |
| C26 | C27 | C28 | O8 | 180.0° | 179.7° |
| C26 | C27 | C28 | C29 | 0.1° | 0.2° |
| C27 | C28 | O8 | C29 | 179.9° | 179.9° |
| C27 | C28 | O8 | C31 | 20.7° | 179.9° |
| C27 | C28 | C29 | C30 | 0.7° | 0.1° |
| C27 | C28 | C29 | H29 | 179.3° | 179.9° |
| H27 | C27 | C28 | O8 | 0.1° | 0.0° |
| H27 | C27 | C28 | C29 | 179.9° | 179.9° |
| C28 | O8 | C31 | H311 | 180.0° | 180.0° |
| C28 | O8 | C31 | H312 | 54.8° | 60.0° |
| C28 | O8 | C31 | H313 | 54.7° | 60.0° |
| O8 | C28 | C29 | C30 | 179.2° | 180.0° |
| O8 | C28 | C29 | H29 | 0.7° | 0.0° |
| C29 | C28 | O8 | C31 | 159.3° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C32 | 179.4° | 180.0° |
| O8 | C31 | H311 | H312 | 125.2° | 120.1° |
| O8 | C31 | H311 | H313 | 125.3° | 120.0° |
| O8 | C31 | H312 | H313 | 112.0° | 120.0° |
| H311 | C31 | H312 | H313 | 112.2° | 119.9° |
| C29 | C30 | C32 | H321 | 0.9° | 90.0° |
| C29 | C30 | C32 | H322 | 124.4° | 29.9° |
| C29 | C30 | C32 | H323 | 126.1° | 150.0° |
| H29 | C29 | C30 | C32 | 0.6° | 0.1° |
| C30 | C32 | H321 | H322 | 125.3° | 120.0° |
| C30 | C32 | H321 | H323 | 125.3° | 120.1° |
| C30 | C32 | H322 | H323 | 113.3° | 120.1° |
| H321 | C32 | H322 | H323 | 113.2° | 119.9° |
| O10 | C33 | C35 | H33 | 124.1° | 118.7° |
| C33 | O10 | C34 | O11 | 175.3° | 179.9° |
| C33 | O10 | C34 | O12 | 2.0° | 0.1° |
| O10 | C33 | C35 | O12 | 7.0° | 0.0° |
| O10 | C33 | C35 | H351 | 118.3° | 118.6° |
| O10 | C33 | C35 | H352 | 132.3° | 118.7° |
| C35 | C33 | O10 | C34 | 5.7° | 0.1° |
| C33 | C35 | O12 | C34 | 6.2° | 0.0° |
| C33 | C35 | O12 | H351 | 125.3° | 118.6° |
| C33 | C35 | O12 | H352 | 125.2° | 118.6° |
| C33 | C35 | H351 | H352 | 120.5° | 122.7° |
| H33 | C33 | O10 | C34 | 123.8° | 118.8° |
| H33 | C33 | C35 | O12 | 131.1° | 118.8° |
| H33 | C33 | C35 | H351 | 5.8° | 0.2° |
| H33 | C33 | C35 | H352 | 103.7° | 122.6° |
| O10 | C34 | O11 | O12 | 172.6° | 179.9° |
| O10 | C34 | O12 | C35 | 3.0° | 0.1° |
| O11 | C34 | O12 | C35 | 170.5° | 180.0° |
| C34 | O12 | C35 | H351 | 119.0° | 118.6° |
| C34 | O12 | C35 | H352 | 131.4° | 118.6° |
| O12 | C35 | H351 | H352 | 120.6° | 122.8° |
