S1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C40 | sing | 1.34Å | 1.24Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C40 | O8 | doub | 1.21Å | 1.33Å | |
| C40 | C39 | sing | 1.51Å | 1.57Å | |
| C39 | C38 | sing | 1.53Å | 1.57Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C38 | C15 | sing | 1.53Å | 1.57Å | |
| C38 | C37 | sing | 1.51Å | 1.46Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C15 | C14 | sing | 1.51Å | 1.56Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C22 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | doub | 1.38Å | 1.46Å | Aromatic |
| C22 | C24 | sing | 1.51Å | 1.48Å | |
| C22 | C23 | sing | 1.51Å | 1.47Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | O3 | doub | 1.34Å | 1.24Å | |
| C24 | O2 | sing | 1.21Å | 1.25Å | |
| O2 | HO2 | sing | 3.67Å | 0.95Å | |
| C23 | O1 | sing | 1.34Å | 1.26Å | |
| C23 | O | doub | 1.21Å | 1.27Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.31Å | 1.34Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C37 | O7 | doub | 1.21Å | 1.25Å | |
| C37 | N3 | sing | 1.37Å | 1.35Å | |
| N3 | C31 | sing | 1.48Å | 1.50Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.53Å | 1.57Å | |
| C31 | C36 | sing | 1.53Å | 1.45Å | |
| C31 | C30 | sing | 1.50Å | 1.49Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.57Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.53Å | 1.47Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.62Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C30 | O6 | doub | 1.21Å | 1.19Å | |
| C30 | N2 | sing | 1.36Å | 1.27Å | |
| N2 | C27 | sing | 1.48Å | 1.49Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C27 | C28 | sing | 1.53Å | 1.42Å | |
| C27 | C26 | sing | 1.51Å | 1.58Å | |
| C27 | H27 | sing | 1.09Å | 1.12Å | |
| C28 | C29 | sing | 1.51Å | 1.35Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | N1 | sing | 1.35Å | 1.30Å | |
| C29 | O5 | doub | 1.21Å | 1.21Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| C26 | O4 | doub | 1.21Å | 1.24Å | |
| C26 | N | sing | 1.37Å | 1.35Å | |
| N | C25 | sing | 1.48Å | 1.57Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C25 | C11 | sing | 1.53Å | 1.54Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | C | sing | 1.51Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C | C1 | sing | 1.36Å | 1.40Å | Aromatic |
| C | C8 | doub | 1.40Å | 1.51Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.45Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.08Å | |
| C3 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.42Å | 1.44Å | Aromatic |
| C9 | C4 | sing | 1.41Å | 1.48Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.48Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.43Å | Aromatic |
| C7 | HC7 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.08Å | |
| C4 | HC4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C40 | O9 | HO9 | 109.5° | 120.0° |
| O9 | C40 | O8 | 123.5° | 120.0° |
| O9 | C40 | C39 | 106.5° | 120.0° |
| O8 | C40 | C39 | 129.5° | 120.0° |
| C40 | C39 | C38 | 115.0° | 109.5° |
| C40 | C39 | H391 | 107.7° | 109.5° |
| C40 | C39 | H392 | 106.5° | 109.5° |
| C38 | C39 | H391 | 107.6° | 109.4° |
| C38 | C39 | H392 | 106.5° | 109.5° |
| C39 | C38 | C15 | 123.1° | 109.5° |
| C39 | C38 | C37 | 115.2° | 109.5° |
| C39 | C38 | H38 | 93.2° | 109.5° |
| H391 | C39 | H392 | 113.8° | 109.5° |
| C15 | C38 | C37 | 114.1° | 109.5° |
| C15 | C38 | H38 | 95.5° | 109.4° |
| C38 | C15 | C16 | 115.3° | 109.5° |
| C38 | C15 | C14 | 106.6° | 109.4° |
| C38 | C15 | H15 | 108.3° | 109.5° |
| C37 | C38 | H38 | 109.8° | 109.5° |
| C38 | C37 | O7 | 110.6° | 120.8° |
| C38 | C37 | N3 | 133.1° | 118.4° |
| C16 | C15 | C14 | 111.6° | 109.5° |
| C16 | C15 | H15 | 102.9° | 109.5° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | C21 | 119.9° | 120.0° |
| C14 | C15 | H15 | 112.3° | 109.5° |
| C15 | C14 | C13 | 122.6° | 120.0° |
| C15 | C14 | H14 | 118.7° | 120.0° |
| C17 | C16 | C21 | 118.9° | 120.0° |
| C16 | C17 | C18 | 118.8° | 120.0° |
| C16 | C17 | H17 | 120.7° | 120.0° |
| C16 | C21 | C20 | 124.3° | 120.0° |
| C16 | C21 | H21 | 117.9° | 120.0° |
| C18 | C17 | H17 | 120.6° | 120.0° |
| C17 | C18 | C19 | 122.4° | 120.0° |
| C17 | C18 | H18 | 118.8° | 120.0° |
| C19 | C18 | H18 | 118.8° | 120.0° |
| C18 | C19 | C22 | 115.8° | 120.0° |
| C18 | C19 | C20 | 118.9° | 120.0° |
| C22 | C19 | C20 | 125.3° | 120.0° |
| C19 | C22 | C24 | 113.0° | 109.5° |
| C19 | C22 | C23 | 110.9° | 109.5° |
| C19 | C22 | H22 | 108.0° | 109.4° |
| C19 | C20 | C21 | 116.0° | 120.0° |
| C19 | C20 | H20 | 121.9° | 120.0° |
| C24 | C22 | C23 | 114.9° | 109.5° |
| C24 | C22 | H22 | 103.3° | 109.5° |
| C22 | C24 | O3 | 116.4° | 120.0° |
| C22 | C24 | O2 | 123.3° | 120.0° |
| C23 | C22 | H22 | 105.8° | 109.5° |
| C22 | C23 | O1 | 119.1° | 120.0° |
| C22 | C23 | O | 113.0° | 120.0° |
| O3 | C24 | O2 | 120.0° | 120.0° |
| C24 | O2 | HO2 | 109.4° | 104.5° |
| O1 | C23 | O | 127.7° | 120.0° |
| C23 | O1 | HO1 | 109.6° | 120.0° |
| C21 | C20 | H20 | 122.0° | 120.0° |
| C20 | C21 | H21 | 117.8° | 120.0° |
| C13 | C14 | H14 | 118.7° | 120.0° |
| C14 | C13 | C12 | 126.3° | 120.0° |
| C14 | C13 | H13 | 116.9° | 120.0° |
| C12 | C13 | H13 | 116.8° | 120.0° |
| C13 | C12 | C11 | 122.7° | 109.5° |
| C13 | C12 | H121 | 105.2° | 109.5° |
| C13 | C12 | H122 | 102.2° | 109.5° |
| C11 | C12 | H121 | 105.3° | 109.5° |
| C11 | C12 | H122 | 102.3° | 109.5° |
| C12 | C11 | C25 | 111.2° | 109.5° |
| C12 | C11 | C10 | 106.2° | 109.5° |
| C12 | C11 | H11 | 109.3° | 109.4° |
| H121 | C12 | H122 | 120.6° | 109.4° |
| O7 | C37 | N3 | 116.0° | 120.8° |
| C37 | N3 | C31 | 127.5° | 114.2° |
| C37 | N3 | HN3 | 116.3° | 122.9° |
| C31 | N3 | HN3 | 116.2° | 122.9° |
| N3 | C31 | C32 | 94.7° | 108.9° |
| N3 | C31 | C36 | 108.0° | 108.9° |
| N3 | C31 | C30 | 105.9° | 109.2° |
| C32 | C31 | C36 | 117.4° | 109.8° |
| C32 | C31 | C30 | 112.6° | 110.0° |
| C31 | C32 | C33 | 116.2° | 109.5° |
| C31 | C32 | H321 | 107.3° | 109.4° |
| C31 | C32 | H322 | 105.7° | 109.5° |
| C36 | C31 | C30 | 115.2° | 110.0° |
| C31 | C36 | C35 | 118.4° | 109.5° |
| C31 | C36 | H361 | 106.6° | 109.4° |
| C31 | C36 | H362 | 104.6° | 109.5° |
| C31 | C30 | O6 | 118.4° | 120.3° |
| C31 | C30 | N2 | 116.2° | 119.4° |
| C33 | C32 | H321 | 107.2° | 109.5° |
| C33 | C32 | H322 | 105.7° | 109.5° |
| C32 | C33 | C34 | 113.0° | 109.5° |
| C32 | C33 | H331 | 108.3° | 109.4° |
| C32 | C33 | H332 | 107.6° | 109.5° |
| H321 | C32 | H322 | 115.0° | 109.5° |
| C34 | C33 | H331 | 108.2° | 109.5° |
| C34 | C33 | H332 | 107.5° | 109.5° |
| C33 | C34 | C35 | 111.3° | 109.4° |
| C33 | C34 | H341 | 108.9° | 109.5° |
| C33 | C34 | H342 | 108.4° | 109.4° |
| H331 | C33 | H332 | 112.3° | 109.5° |
| C35 | C34 | H341 | 108.8° | 109.5° |
| C35 | C34 | H342 | 108.4° | 109.5° |
| C34 | C35 | C36 | 112.8° | 109.5° |
| C34 | C35 | H351 | 108.3° | 109.5° |
| C34 | C35 | H352 | 107.6° | 109.5° |
| H341 | C34 | H342 | 111.0° | 109.5° |
| C36 | C35 | H351 | 108.4° | 109.4° |
| C36 | C35 | H352 | 107.6° | 109.5° |
| C35 | C36 | H361 | 106.6° | 109.5° |
| C35 | C36 | H362 | 104.5° | 109.5° |
| H351 | C35 | H352 | 112.2° | 109.5° |
| H361 | C36 | H362 | 116.8° | 109.5° |
| O6 | C30 | N2 | 124.9° | 120.3° |
| C30 | N2 | C27 | 138.3° | 115.8° |
| C30 | N2 | HN2 | 99.5° | 122.1° |
| C27 | N2 | HN2 | 122.2° | 122.1° |
| N2 | C27 | C28 | 116.4° | 109.6° |
| N2 | C27 | C26 | 128.0° | 109.0° |
| N2 | C27 | H27 | 69.9° | 109.5° |
| C28 | C27 | C26 | 115.0° | 109.6° |
| C28 | C27 | H27 | 137.8° | 109.6° |
| C27 | C28 | C29 | 97.2° | 109.5° |
| C27 | C28 | H281 | 113.8° | 109.5° |
| C27 | C28 | H282 | 116.2° | 109.5° |
| C26 | C27 | H27 | 77.3° | 109.6° |
| C27 | C26 | O4 | 127.5° | 120.6° |
| C27 | C26 | N | 107.1° | 118.9° |
| C29 | C28 | H281 | 113.9° | 109.5° |
| C29 | C28 | H282 | 116.2° | 109.5° |
| C28 | C29 | N1 | 118.8° | 120.0° |
| C28 | C29 | O5 | 120.1° | 120.0° |
| H281 | C28 | H282 | 100.4° | 109.5° |
| N1 | C29 | O5 | 121.1° | 120.0° |
| C29 | N1 | HN11 | 112.1° | 120.0° |
| C29 | N1 | HN12 | 124.0° | 119.9° |
| HN11 | N1 | HN12 | 123.9° | 120.0° |
| O4 | C26 | N | 125.3° | 120.5° |
| C26 | N | C25 | 119.9° | 115.8° |
| C26 | N | HN | 120.0° | 122.1° |
| C25 | N | HN | 120.0° | 122.1° |
| N | C25 | C11 | 98.6° | 108.7° |
| N | C25 | H251 | 113.2° | 109.6° |
| N | C25 | H252 | 115.5° | 109.6° |
| C11 | C25 | H251 | 113.2° | 109.6° |
| C11 | C25 | H252 | 115.5° | 109.6° |
| C25 | C11 | C10 | 105.6° | 109.5° |
| C25 | C11 | H11 | 109.9° | 109.5° |
| H251 | C25 | H252 | 101.5° | 109.7° |
| C10 | C11 | H11 | 114.6° | 109.5° |
| C11 | C10 | C | 113.4° | 109.5° |
| C11 | C10 | H101 | 108.3° | 109.5° |
| C11 | C10 | H102 | 107.2° | 109.5° |
| C | C10 | H101 | 108.2° | 109.4° |
| C | C10 | H102 | 107.2° | 109.5° |
| C10 | C | C1 | 119.5° | 120.2° |
| C10 | C | C8 | 121.4° | 120.2° |
| H101 | C10 | H102 | 112.6° | 109.4° |
| C1 | C | C8 | 119.0° | 119.6° |
| C | C1 | C2 | 119.6° | 121.0° |
| C | C1 | HC1 | 120.1° | 119.5° |
| C | C8 | C9 | 118.7° | 119.4° |
| C | C8 | C7 | 121.1° | 121.3° |
| C2 | C1 | HC1 | 120.3° | 119.5° |
| C1 | C2 | C3 | 121.8° | 121.0° |
| C1 | C2 | HC2 | 119.1° | 119.5° |
| C3 | C2 | HC2 | 119.1° | 119.5° |
| C2 | C3 | C9 | 119.8° | 119.7° |
| C2 | C3 | HC3 | 120.1° | 120.2° |
| C9 | C3 | HC3 | 120.1° | 120.1° |
| C3 | C9 | C8 | 120.5° | 119.3° |
| C3 | C9 | C4 | 120.1° | 121.3° |
| C8 | C9 | C4 | 119.3° | 119.4° |
| C9 | C8 | C7 | 120.0° | 119.3° |
| C9 | C4 | C5 | 118.0° | 119.6° |
| C9 | C4 | HC4 | 121.0° | 120.2° |
| C8 | C7 | C6 | 117.5° | 119.7° |
| C8 | C7 | HC7 | 121.3° | 120.2° |
| C6 | C7 | HC7 | 121.2° | 120.2° |
| C7 | C6 | C5 | 121.0° | 121.0° |
| C7 | C6 | HC6 | 119.6° | 119.5° |
| C5 | C6 | HC6 | 119.4° | 119.5° |
| C6 | C5 | C4 | 123.9° | 121.0° |
| C6 | C5 | HC5 | 118.1° | 119.5° |
| C4 | C5 | HC5 | 118.0° | 119.5° |
| C5 | C4 | HC4 | 121.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C40 | O8 | C39 | 171.4° | 179.9° |
| O9 | C40 | C39 | C38 | 61.7° | 180.0° |
| O9 | C40 | C39 | H391 | 58.3° | 60.1° |
| O9 | C40 | C39 | H392 | 179.3° | 59.9° |
| HO9 | O9 | C40 | O8 | 0.0° | 0.1° |
| HO9 | O9 | C40 | C39 | 173.0° | 180.0° |
| O8 | C40 | C39 | C38 | 110.8° | 0.1° |
| O8 | C40 | C39 | H391 | 129.2° | 120.0° |
| O8 | C40 | C39 | H392 | 6.8° | 120.0° |
| C40 | C39 | C38 | H391 | 120.0° | 120.0° |
| C40 | C39 | C38 | H392 | 117.7° | 120.1° |
| C40 | C39 | H391 | H392 | 117.8° | 120.1° |
| C40 | C39 | C38 | C15 | 158.3° | 175.0° |
| C40 | C39 | C38 | C37 | 54.0° | 64.9° |
| C40 | C39 | C38 | H38 | 59.6° | 55.1° |
| C38 | C39 | H391 | H392 | 117.8° | 120.0° |
| C39 | C38 | C15 | C37 | 147.9° | 120.0° |
| C39 | C38 | C15 | H38 | 97.5° | 120.0° |
| C39 | C38 | C37 | H38 | 103.6° | 120.0° |
| C39 | C38 | C15 | C16 | 54.9° | 99.9° |
| C39 | C38 | C15 | C14 | 69.5° | 140.0° |
| C39 | C38 | C15 | H15 | 169.6° | 20.1° |
| C39 | C38 | C37 | O7 | 68.3° | 59.4° |
| C39 | C38 | C37 | N3 | 119.0° | 120.6° |
| H391 | C39 | C38 | C15 | 38.4° | 65.0° |
| H391 | C39 | C38 | C37 | 174.0° | 55.0° |
| H391 | C39 | C38 | H38 | 60.3° | 175.0° |
| H392 | C39 | C38 | C15 | 84.0° | 54.9° |
| H392 | C39 | C38 | C37 | 63.6° | 175.0° |
| H392 | C39 | C38 | H38 | 177.3° | 65.0° |
| C15 | C38 | C37 | H38 | 105.8° | 120.0° |
| C38 | C15 | C16 | C14 | 121.7° | 120.0° |
| C38 | C15 | C16 | H15 | 117.7° | 120.0° |
| C38 | C15 | C14 | H15 | 118.4° | 120.0° |
| C38 | C15 | C16 | C17 | 86.0° | 100.3° |
| C38 | C15 | C16 | C21 | 81.1° | 79.5° |
| C38 | C15 | C14 | C13 | 129.6° | 138.4° |
| C38 | C15 | C14 | H14 | 50.3° | 41.7° |
| C15 | C38 | C37 | O7 | 82.2° | 60.6° |
| C15 | C38 | C37 | N3 | 90.5° | 119.4° |
| C37 | C38 | C15 | C16 | 157.2° | 20.1° |
| C37 | C38 | C15 | C14 | 78.5° | 99.9° |
| C37 | C38 | C15 | H15 | 42.5° | 140.1° |
| C38 | C37 | O7 | N3 | 174.1° | 180.0° |
| C38 | C37 | N3 | C31 | 171.5° | 179.3° |
| C38 | C37 | N3 | HN3 | 8.4° | 0.7° |
| H38 | C38 | C15 | C16 | 42.6° | 140.1° |
| H38 | C38 | C15 | C14 | 167.0° | 20.1° |
| H38 | C38 | C15 | H15 | 72.1° | 99.9° |
| H38 | C38 | C37 | O7 | 172.0° | 179.4° |
| H38 | C38 | C37 | N3 | 15.3° | 0.6° |
| C16 | C15 | C14 | H15 | 114.9° | 120.0° |
| C15 | C16 | C17 | C21 | 167.2° | 179.7° |
| C15 | C16 | C17 | C18 | 173.7° | 180.0° |
| C15 | C16 | C17 | H17 | 6.3° | 0.0° |
| C15 | C16 | C21 | C20 | 177.9° | 179.7° |
| C15 | C16 | C21 | H21 | 2.1° | 0.2° |
| C16 | C15 | C14 | C13 | 103.8° | 18.4° |
| C16 | C15 | C14 | H14 | 76.3° | 161.7° |
| C14 | C15 | C16 | C17 | 35.7° | 139.7° |
| C14 | C15 | C16 | C21 | 157.2° | 40.5° |
| C15 | C14 | C13 | H14 | 179.9° | 179.9° |
| C15 | C14 | C13 | C12 | 178.3° | 180.0° |
| C15 | C14 | C13 | H13 | 1.7° | 0.1° |
| H15 | C15 | C16 | C17 | 156.3° | 19.7° |
| H15 | C15 | C16 | C21 | 36.6° | 160.5° |
| H15 | C15 | C14 | C13 | 11.1° | 101.6° |
| H15 | C15 | C14 | H14 | 168.8° | 78.3° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| C17 | C16 | C21 | C20 | 10.6° | 0.5° |
| C17 | C16 | C21 | H21 | 169.4° | 180.0° |
| C21 | C16 | C17 | C18 | 6.5° | 0.3° |
| C21 | C16 | C17 | H17 | 173.5° | 179.8° |
| C16 | C21 | C20 | C19 | 7.1° | 0.5° |
| C16 | C21 | C20 | H21 | 180.0° | 179.5° |
| C16 | C21 | C20 | H20 | 172.9° | 179.8° |
| C17 | C18 | C19 | H18 | 179.9° | 180.0° |
| C17 | C18 | C19 | C22 | 177.4° | 179.9° |
| C17 | C18 | C19 | C20 | 3.7° | 0.0° |
| H17 | C17 | C18 | C19 | 179.7° | 180.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.0° |
| C18 | C19 | C22 | C20 | 178.9° | 179.9° |
| C18 | C19 | C22 | C24 | 83.4° | 120.0° |
| C18 | C19 | C22 | C23 | 145.9° | 120.0° |
| C18 | C19 | C22 | H22 | 30.2° | 0.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| H18 | C18 | C19 | C22 | 2.7° | 0.1° |
| H18 | C18 | C19 | C20 | 176.2° | 180.0° |
| C19 | C22 | C24 | C23 | 128.7° | 120.1° |
| C19 | C22 | C24 | H22 | 116.5° | 119.9° |
| C19 | C22 | C23 | H22 | 117.0° | 120.0° |
| C19 | C22 | C24 | O3 | 18.0° | 180.0° |
| C19 | C22 | C24 | O2 | 155.3° | 0.1° |
| C19 | C22 | C23 | O1 | 128.1° | 180.0° |
| C19 | C22 | C23 | O | 56.7° | 0.0° |
| C22 | C19 | C20 | C21 | 179.0° | 179.8° |
| C22 | C19 | C20 | H20 | 1.1° | 0.1° |
| C20 | C19 | C22 | C24 | 97.7° | 60.1° |
| C20 | C19 | C22 | C23 | 33.0° | 59.9° |
| C20 | C19 | C22 | H22 | 148.6° | 179.9° |
| C19 | C20 | C21 | H20 | 179.9° | 179.7° |
| C19 | C20 | C21 | H21 | 172.9° | 180.0° |
| C24 | C22 | C23 | H22 | 113.3° | 120.0° |
| C22 | C24 | O3 | O2 | 173.5° | 179.9° |
| C22 | C24 | O2 | HO2 | 173.1° | 37.6° |
| C24 | C22 | C23 | O1 | 1.6° | 60.0° |
| C24 | C22 | C23 | O | 173.6° | 120.0° |
| C23 | C22 | C24 | O3 | 110.8° | 60.0° |
| C23 | C22 | C24 | O2 | 76.0° | 120.0° |
| C22 | C23 | O1 | O | 174.4° | 180.0° |
| C22 | C23 | O1 | HO1 | 174.3° | 180.0° |
| H22 | C22 | C24 | O3 | 134.5° | 60.0° |
| H22 | C22 | C24 | O2 | 38.8° | 120.0° |
| H22 | C22 | C23 | O1 | 114.9° | 60.0° |
| H22 | C22 | C23 | O | 60.3° | 120.0° |
| O3 | C24 | O2 | HO2 | 0.0° | 142.3° |
| O | C23 | O1 | HO1 | 0.1° | 0.0° |
| H20 | C20 | C21 | H21 | 7.2° | 0.3° |
| C14 | C13 | C12 | H13 | 179.9° | 179.8° |
| C14 | C13 | C12 | C11 | 124.8° | 155.0° |
| C14 | C13 | C12 | H121 | 4.9° | 35.0° |
| C14 | C13 | C12 | H122 | 121.8° | 84.9° |
| H14 | C14 | C13 | C12 | 1.6° | 0.1° |
| H14 | C14 | C13 | H13 | 178.4° | 179.9° |
| C13 | C12 | C11 | H121 | 119.9° | 120.0° |
| C13 | C12 | C11 | H122 | 113.3° | 120.0° |
| C13 | C12 | H121 | H122 | 114.5° | 120.0° |
| C13 | C12 | C11 | C25 | 63.5° | 99.2° |
| C13 | C12 | C11 | C10 | 177.8° | 20.8° |
| C13 | C12 | C11 | H11 | 58.1° | 140.8° |
| H13 | C13 | C12 | C11 | 55.1° | 24.8° |
| H13 | C13 | C12 | H121 | 175.0° | 144.8° |
| H13 | C13 | C12 | H122 | 58.3° | 95.2° |
| C11 | C12 | H121 | H122 | 114.6° | 120.0° |
| C12 | C11 | C25 | N | 76.2° | 76.9° |
| C12 | C11 | C25 | C10 | 114.7° | 120.0° |
| C12 | C11 | C25 | H11 | 121.2° | 120.0° |
| C12 | C11 | C25 | H251 | 43.7° | 42.9° |
| C12 | C11 | C25 | H252 | 160.1° | 163.3° |
| C12 | C11 | C10 | H11 | 120.7° | 120.0° |
| C12 | C11 | C10 | C | 71.1° | 175.0° |
| C12 | C11 | C10 | H101 | 49.0° | 55.0° |
| C12 | C11 | C10 | H102 | 170.8° | 65.0° |
| H121 | C12 | C11 | C25 | 56.4° | 20.8° |
| H121 | C12 | C11 | C10 | 57.9° | 140.8° |
| H121 | C12 | C11 | H11 | 178.0° | 99.2° |
| H122 | C12 | C11 | C25 | 176.8° | 140.7° |
| H122 | C12 | C11 | C10 | 68.8° | 99.3° |
| H122 | C12 | C11 | H11 | 55.2° | 20.7° |
| O7 | C37 | N3 | C31 | 16.1° | 0.7° |
| O7 | C37 | N3 | HN3 | 164.0° | 179.3° |
| C37 | N3 | C31 | HN3 | 179.9° | 180.0° |
| C37 | N3 | C31 | C32 | 177.9° | 121.0° |
| C37 | N3 | C31 | C36 | 61.2° | 1.3° |
| C37 | N3 | C31 | C30 | 62.8° | 118.8° |
| N3 | C31 | C32 | C36 | 113.1° | 119.1° |
| N3 | C31 | C32 | C30 | 109.4° | 119.6° |
| N3 | C31 | C36 | C30 | 118.2° | 119.6° |
| N3 | C31 | C32 | C33 | 86.0° | 178.8° |
| N3 | C31 | C32 | H321 | 33.9° | 58.7° |
| N3 | C31 | C32 | H322 | 157.1° | 61.2° |
| N3 | C31 | C36 | C35 | 80.5° | 178.8° |
| N3 | C31 | C36 | H361 | 39.5° | 61.2° |
| N3 | C31 | C36 | H362 | 163.7° | 58.7° |
| N3 | C31 | C30 | O6 | 143.8° | 137.7° |
| N3 | C31 | C30 | N2 | 44.6° | 42.2° |
| HN3 | N3 | C31 | C32 | 2.1° | 59.0° |
| HN3 | N3 | C31 | C36 | 118.7° | 178.7° |
| HN3 | N3 | C31 | C30 | 117.3° | 61.2° |
| C32 | C31 | C36 | C30 | 136.3° | 121.2° |
| C31 | C32 | C33 | H321 | 120.0° | 119.9° |
| C31 | C32 | C33 | H322 | 116.9° | 120.0° |
| C31 | C32 | H321 | H322 | 117.3° | 120.0° |
| C31 | C32 | C33 | C34 | 41.7° | 59.8° |
| C31 | C32 | C33 | H331 | 161.6° | 179.8° |
| C31 | C32 | C33 | H332 | 76.8° | 60.2° |
| C32 | C31 | C36 | C35 | 25.0° | 59.7° |
| C32 | C31 | C36 | H361 | 144.9° | 179.7° |
| C32 | C31 | C36 | H362 | 90.8° | 60.4° |
| C32 | C31 | C30 | O6 | 114.0° | 18.3° |
| C32 | C31 | C30 | N2 | 57.6° | 161.6° |
| C36 | C31 | C32 | C33 | 27.1° | 59.6° |
| C36 | C31 | C32 | H321 | 147.0° | 60.4° |
| C36 | C31 | C32 | H322 | 89.8° | 179.6° |
| C31 | C36 | C35 | C34 | 39.7° | 59.8° |
| C31 | C36 | C35 | H361 | 120.0° | 120.0° |
| C31 | C36 | C35 | H362 | 115.8° | 120.0° |
| C31 | C36 | C35 | H351 | 159.7° | 179.8° |
| C31 | C36 | C35 | H352 | 78.8° | 60.3° |
| C31 | C36 | H361 | H362 | 116.4° | 120.0° |
| C36 | C31 | C30 | O6 | 24.5° | 102.8° |
| C36 | C31 | C30 | N2 | 164.0° | 77.2° |
| C30 | C31 | C32 | C33 | 164.5° | 61.6° |
| C30 | C31 | C32 | H321 | 75.6° | 178.4° |
| C30 | C31 | C32 | H322 | 47.6° | 58.4° |
| C30 | C31 | C36 | C35 | 161.3° | 61.6° |
| C30 | C31 | C36 | H361 | 78.7° | 58.4° |
| C30 | C31 | C36 | H362 | 45.6° | 178.4° |
| C31 | C30 | O6 | N2 | 170.7° | 179.9° |
| C31 | C30 | N2 | C27 | 168.5° | 178.8° |
| C31 | C30 | N2 | HN2 | 11.5° | 1.0° |
| C33 | C32 | H321 | H322 | 117.2° | 120.1° |
| C32 | C33 | C34 | H331 | 120.0° | 120.0° |
| C32 | C33 | C34 | H332 | 118.5° | 120.0° |
| C32 | C33 | H331 | H332 | 118.7° | 120.0° |
| C32 | C33 | C34 | C35 | 56.4° | 60.2° |
| C32 | C33 | C34 | H341 | 63.5° | 59.9° |
| C32 | C33 | C34 | H342 | 175.6° | 179.9° |
| H321 | C32 | C33 | C34 | 161.7° | 60.2° |
| H321 | C32 | C33 | H331 | 78.4° | 59.8° |
| H321 | C32 | C33 | H332 | 43.2° | 179.8° |
| H322 | C32 | C33 | C34 | 75.2° | 179.8° |
| H322 | C32 | C33 | H331 | 44.7° | 60.3° |
| H322 | C32 | C33 | H332 | 166.3° | 59.7° |
| C34 | C33 | H331 | H332 | 118.5° | 120.0° |
| C33 | C34 | C35 | H341 | 120.0° | 120.1° |
| C33 | C34 | C35 | H342 | 119.2° | 119.9° |
| C33 | C34 | H341 | H342 | 119.3° | 120.0° |
| C33 | C34 | C35 | C36 | 53.5° | 60.2° |
| C33 | C34 | C35 | H351 | 173.5° | 179.9° |
| C33 | C34 | C35 | H352 | 65.0° | 59.9° |
| H331 | C33 | C34 | C35 | 176.4° | 179.9° |
| H331 | C33 | C34 | H341 | 56.4° | 60.1° |
| H331 | C33 | C34 | H342 | 64.5° | 59.9° |
| H332 | C33 | C34 | C35 | 62.1° | 59.9° |
| H332 | C33 | C34 | H341 | 178.0° | 179.9° |
| H332 | C33 | C34 | H342 | 57.1° | 60.1° |
| C35 | C34 | H341 | H342 | 119.2° | 120.0° |
| C34 | C35 | C36 | H351 | 120.0° | 119.9° |
| C34 | C35 | C36 | H352 | 118.5° | 120.1° |
| C34 | C35 | H351 | H352 | 118.7° | 120.1° |
| C34 | C35 | C36 | H361 | 159.7° | 179.8° |
| C34 | C35 | C36 | H362 | 76.1° | 60.2° |
| H341 | C34 | C35 | C36 | 66.5° | 59.9° |
| H341 | C34 | C35 | H351 | 53.5° | 60.0° |
| H341 | C34 | C35 | H352 | 175.1° | 179.9° |
| H342 | C34 | C35 | C36 | 172.7° | 179.9° |
| H342 | C34 | C35 | H351 | 67.3° | 60.0° |
| H342 | C34 | C35 | H352 | 54.2° | 60.1° |
| C36 | C35 | H351 | H352 | 118.6° | 120.0° |
| C35 | C36 | H361 | H362 | 116.3° | 120.0° |
| H351 | C35 | C36 | H361 | 80.3° | 60.3° |
| H351 | C35 | C36 | H362 | 43.9° | 59.8° |
| H352 | C35 | C36 | H361 | 41.2° | 59.7° |
| H352 | C35 | C36 | H362 | 165.4° | 179.7° |
| O6 | C30 | N2 | C27 | 20.6° | 1.2° |
| O6 | C30 | N2 | HN2 | 159.4° | 178.9° |
| C30 | N2 | C27 | HN2 | 180.0° | 179.9° |
| C30 | N2 | C27 | C28 | 131.4° | 92.5° |
| C30 | N2 | C27 | C26 | 39.9° | 147.6° |
| C30 | N2 | C27 | H27 | 94.3° | 27.8° |
| N2 | C27 | C28 | C26 | 172.4° | 119.5° |
| N2 | C27 | C28 | H27 | 88.7° | 120.2° |
| N2 | C27 | C26 | H27 | 51.5° | 119.8° |
| N2 | C27 | C28 | C29 | 95.1° | 173.5° |
| N2 | C27 | C28 | H281 | 144.8° | 53.5° |
| N2 | C27 | C28 | H282 | 28.9° | 66.4° |
| N2 | C27 | C26 | O4 | 145.8° | 148.9° |
| N2 | C27 | C26 | N | 30.8° | 31.0° |
| HN2 | N2 | C27 | C28 | 48.6° | 87.4° |
| HN2 | N2 | C27 | C26 | 140.1° | 32.5° |
| HN2 | N2 | C27 | H27 | 85.7° | 152.3° |
| C28 | C27 | C26 | H27 | 137.1° | 120.3° |
| C27 | C28 | C29 | H281 | 120.0° | 120.0° |
| C27 | C28 | C29 | H282 | 124.0° | 120.0° |
| C27 | C28 | H281 | H282 | 124.9° | 120.0° |
| C27 | C28 | C29 | N1 | 146.7° | 173.6° |
| C27 | C28 | C29 | O5 | 33.8° | 6.5° |
| C28 | C27 | C26 | O4 | 25.5° | 91.2° |
| C28 | C27 | C26 | N | 157.8° | 88.9° |
| C26 | C27 | C28 | C29 | 92.5° | 66.9° |
| C26 | C27 | C28 | H281 | 27.6° | 173.1° |
| C26 | C27 | C28 | H282 | 143.5° | 53.1° |
| C27 | C26 | O4 | N | 176.1° | 179.9° |
| C27 | C26 | N | C25 | 178.0° | 179.7° |
| C27 | C26 | N | HN | 1.9° | 0.2° |
| H27 | C27 | C28 | C29 | 6.3° | 53.3° |
| H27 | C27 | C28 | H281 | 126.4° | 66.7° |
| H27 | C27 | C28 | H282 | 117.7° | 173.3° |
| H27 | C27 | C26 | O4 | 162.7° | 29.1° |
| H27 | C27 | C26 | N | 20.7° | 150.8° |
| C29 | C28 | H281 | H282 | 124.9° | 120.0° |
| C28 | C29 | N1 | O5 | 179.5° | 179.9° |
| C28 | C29 | N1 | HN11 | 0.2° | 180.0° |
| C28 | C29 | N1 | HN12 | 179.8° | 0.4° |
| H281 | C28 | C29 | N1 | 26.6° | 66.4° |
| H281 | C28 | C29 | O5 | 153.9° | 113.5° |
| H282 | C28 | C29 | N1 | 89.4° | 53.6° |
| H282 | C28 | C29 | O5 | 90.2° | 126.5° |
| C29 | N1 | HN11 | HN12 | 179.9° | 179.7° |
| O5 | C29 | N1 | HN11 | 179.8° | 0.1° |
| O5 | C29 | N1 | HN12 | 0.3° | 179.7° |
| O4 | C26 | N | C25 | 1.2° | 0.4° |
| O4 | C26 | N | HN | 178.7° | 179.7° |
| C26 | N | C25 | HN | 179.9° | 179.9° |
| C26 | N | C25 | C11 | 74.8° | 170.8° |
| C26 | N | C25 | H251 | 165.3° | 69.4° |
| C26 | N | C25 | H252 | 48.9° | 51.1° |
| N | C25 | C11 | H251 | 119.9° | 119.8° |
| N | C25 | C11 | H252 | 123.7° | 119.8° |
| N | C25 | H251 | H252 | 124.4° | 120.4° |
| N | C25 | C11 | C10 | 169.1° | 43.1° |
| N | C25 | C11 | H11 | 45.0° | 163.1° |
| HN | N | C25 | C11 | 105.3° | 9.0° |
| HN | N | C25 | H251 | 14.6° | 110.7° |
| HN | N | C25 | H252 | 131.0° | 128.8° |
| C11 | C25 | H251 | H252 | 124.4° | 120.4° |
| C25 | C11 | C10 | H11 | 121.1° | 120.0° |
| C25 | C11 | C10 | C | 170.8° | 65.0° |
| C25 | C11 | C10 | H101 | 69.1° | 175.0° |
| C25 | C11 | C10 | H102 | 52.6° | 55.1° |
| H251 | C25 | C11 | C10 | 71.0° | 162.9° |
| H251 | C25 | C11 | H11 | 164.9° | 77.1° |
| H252 | C25 | C11 | C10 | 45.4° | 76.7° |
| H252 | C25 | C11 | H11 | 78.7° | 43.3° |
| C11 | C10 | C | H101 | 120.1° | 120.0° |
| C11 | C10 | C | H102 | 118.2° | 120.1° |
| C11 | C10 | H101 | H102 | 118.3° | 120.0° |
| C11 | C10 | C | C1 | 108.6° | 95.0° |
| C11 | C10 | C | C8 | 75.2° | 84.7° |
| H11 | C11 | C10 | C | 49.7° | 55.0° |
| H11 | C11 | C10 | H101 | 169.7° | 65.0° |
| H11 | C11 | C10 | H102 | 68.5° | 175.1° |
| C | C10 | H101 | H102 | 118.3° | 120.0° |
| C10 | C | C1 | C8 | 176.3° | 179.6° |
| C10 | C | C1 | C2 | 171.7° | 180.0° |
| C10 | C | C1 | HC1 | 8.4° | 0.1° |
| C10 | C | C8 | C9 | 173.4° | 179.8° |
| C10 | C | C8 | C7 | 2.8° | 0.6° |
| H101 | C10 | C | C1 | 11.5° | 145.0° |
| H101 | C10 | C | C8 | 164.7° | 35.3° |
| H102 | C10 | C | C1 | 133.2° | 25.1° |
| H102 | C10 | C | C8 | 43.0° | 155.3° |
| C | C1 | C2 | HC1 | 179.9° | 180.0° |
| C | C1 | C2 | C3 | 7.8° | 0.0° |
| C | C1 | C2 | HC2 | 172.1° | 180.0° |
| C1 | C | C8 | C9 | 2.9° | 0.6° |
| C1 | C | C8 | C7 | 179.0° | 179.8° |
| C8 | C | C1 | C2 | 4.6° | 0.3° |
| C8 | C | C1 | HC1 | 175.3° | 179.7° |
| C | C8 | C9 | C3 | 4.1° | 0.5° |
| C | C8 | C9 | C7 | 176.2° | 179.2° |
| C | C8 | C9 | C4 | 179.5° | 179.7° |
| C | C8 | C7 | C6 | 175.1° | 179.7° |
| C | C8 | C7 | HC7 | 5.0° | 0.5° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C9 | 9.0° | 0.0° |
| C1 | C2 | C3 | HC3 | 170.8° | 180.0° |
| HC1 | C1 | C2 | C3 | 172.1° | 180.0° |
| HC1 | C1 | C2 | HC2 | 7.9° | 0.0° |
| C2 | C3 | C9 | HC3 | 179.8° | 180.0° |
| C2 | C3 | C9 | C8 | 7.1° | 0.2° |
| C2 | C3 | C9 | C4 | 177.4° | 180.0° |
| HC2 | C2 | C3 | C9 | 170.9° | 180.0° |
| HC2 | C2 | C3 | HC3 | 9.2° | 0.0° |
| C3 | C9 | C8 | C4 | 175.5° | 179.8° |
| C3 | C9 | C8 | C7 | 179.7° | 179.7° |
| C3 | C9 | C4 | C5 | 178.8° | 179.9° |
| C3 | C9 | C4 | HC4 | 1.2° | 0.1° |
| HC3 | C3 | C9 | C8 | 172.7° | 179.8° |
| HC3 | C3 | C9 | C4 | 2.7° | 0.0° |
| C9 | C8 | C7 | C6 | 1.0° | 0.5° |
| C9 | C8 | C7 | HC7 | 178.9° | 179.7° |
| C8 | C9 | C4 | C5 | 5.7° | 0.3° |
| C8 | C9 | C4 | HC4 | 174.3° | 179.8° |
| C4 | C9 | C8 | C7 | 4.3° | 0.5° |
| C9 | C4 | C5 | C6 | 1.9° | 0.0° |
| C9 | C4 | C5 | HC4 | 179.9° | 179.9° |
| C9 | C4 | C5 | HC5 | 178.2° | 180.0° |
| C8 | C7 | C6 | HC7 | 179.9° | 179.9° |
| C8 | C7 | C6 | C5 | 5.0° | 0.2° |
| C8 | C7 | C6 | HC6 | 174.9° | 179.8° |
| C7 | C6 | C5 | HC6 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 3.6° | 0.0° |
| C7 | C6 | C5 | HC5 | 176.3° | 180.0° |
| HC7 | C7 | C6 | C5 | 174.9° | 179.9° |
| HC7 | C7 | C6 | HC6 | 5.2° | 0.1° |
| C6 | C5 | C4 | HC5 | 179.9° | 180.0° |
| C6 | C5 | C4 | HC4 | 178.2° | 179.9° |
| HC6 | C6 | C5 | C4 | 176.3° | 180.0° |
| HC6 | C6 | C5 | HC5 | 3.8° | 0.0° |
| HC5 | C5 | C4 | HC4 | 1.7° | 0.1° |
