S55
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C21 | doub | 1.22Å | 1.23Å | |
| C21 | O22 | sing | 1.36Å | 1.45Å | |
| C21 | C20 | sing | 1.46Å | 1.48Å | |
| O22 | C23 | sing | 1.43Å | 1.44Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| C23 | H233 | sing | 1.09Å | 1.12Å | |
| C20 | C15 | sing | 1.50Å | 1.51Å | |
| C20 | C19 | doub | 1.34Å | 1.35Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C19 | O18 | sing | 1.37Å | 1.45Å | |
| O18 | C17 | sing | 1.44Å | 1.43Å | |
| C17 | H17 | sing | 1.10Å | 1.12Å | |
| C17 | O27 | sing | 1.43Å | 1.42Å | |
| C17 | C16 | sing | 1.54Å | 1.52Å | |
| O27 | C28 | sing | 1.42Å | 1.41Å | |
| C28 | H28 | sing | 1.10Å | 1.11Å | |
| C28 | O33 | sing | 1.43Å | 1.41Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| O33 | C32 | sing | 1.43Å | 1.40Å | |
| C32 | H32 | sing | 1.10Å | 1.11Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C32 | C31 | sing | 1.53Å | 1.52Å | |
| C33 | H331 | sing | 1.09Å | 1.12Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| C33 | O34 | sing | 1.42Å | 1.44Å | |
| O34 | H34 | sing | 0.97Å | 0.95Å | |
| C31 | H31 | sing | 1.10Å | 1.12Å | |
| C31 | O35 | sing | 1.43Å | 1.41Å | |
| C31 | C30 | sing | 1.53Å | 1.50Å | |
| O35 | H35 | sing | 0.97Å | 0.95Å | |
| C30 | H30 | sing | 1.10Å | 1.12Å | |
| C30 | O36 | sing | 1.43Å | 1.41Å | |
| C30 | C29 | sing | 1.53Å | 1.50Å | |
| O36 | H36 | sing | 0.97Å | 0.95Å | |
| C29 | H29 | sing | 1.10Å | 1.12Å | |
| C29 | O37 | sing | 1.43Å | 1.44Å | |
| O37 | H37 | sing | 0.97Å | 0.95Å | |
| C16 | C15 | sing | 1.55Å | 1.53Å | |
| C16 | H16 | sing | 1.10Å | 1.12Å | |
| C16 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | H251 | sing | 1.08Å | 1.12Å | |
| C25 | H252 | sing | 1.08Å | 1.11Å | |
| C25 | C26 | sing | 1.51Å | 1.50Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C26 | H263 | sing | 1.09Å | 1.12Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.10Å | 1.11Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C13 | N12 | sing | 1.48Å | 1.45Å | |
| C13 | C8 | sing | 1.49Å | 1.45Å | |
| C13 | H13 | sing | 1.10Å | 1.12Å | |
| N12 | C11 | sing | 1.47Å | 1.46Å | |
| N12 | H12 | sing | 1.02Å | 1.02Å | |
| C11 | C10 | sing | 1.54Å | 1.53Å | |
| C11 | H111 | sing | 1.10Å | 1.11Å | |
| C11 | H112 | sing | 1.10Å | 1.12Å | |
| C10 | C7 | sing | 1.49Å | 1.51Å | |
| C10 | H101 | sing | 1.10Å | 1.11Å | |
| C10 | H102 | sing | 1.10Å | 1.12Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.42Å | 1.38Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| N9 | H9 | sing | 1.01Å | 1.02Å | |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C21 | O22 | 116.5° | 127.7° |
| O24 | C21 | C20 | 124.4° | 123.6° |
| O22 | C21 | C20 | 119.1° | 108.7° |
| C21 | O22 | C23 | 121.5° | 115.4° |
| C21 | C20 | C15 | 122.4° | 119.8° |
| C21 | C20 | C19 | 119.3° | 117.3° |
| O22 | C23 | H231 | 107.9° | 109.5° |
| O22 | C23 | H232 | 107.9° | 109.5° |
| O22 | C23 | H233 | 121.5° | 109.0° |
| H231 | C23 | H232 | 102.0° | 110.1° |
| H231 | C23 | H233 | 107.9° | 109.4° |
| H232 | C23 | H233 | 107.9° | 109.4° |
| C15 | C20 | C19 | 118.2° | 122.8° |
| C20 | C15 | C16 | 110.7° | 108.5° |
| C20 | C15 | C14 | 111.7° | 110.0° |
| C20 | C15 | H15 | 107.7° | 109.1° |
| C20 | C19 | H19 | 115.6° | 124.2° |
| C20 | C19 | O18 | 121.1° | 125.7° |
| H19 | C19 | O18 | 123.3° | 110.0° |
| C19 | O18 | C17 | 121.7° | 115.7° |
| O18 | C17 | H17 | 106.4° | 108.4° |
| O18 | C17 | O27 | 109.8° | 109.0° |
| O18 | C17 | C16 | 111.6° | 112.5° |
| H17 | C17 | O27 | 113.0° | 107.2° |
| H17 | C17 | C16 | 111.3° | 110.9° |
| O27 | C17 | C16 | 104.9° | 108.7° |
| C17 | O27 | C28 | 113.5° | 111.3° |
| C17 | C16 | C15 | 114.7° | 110.3° |
| C17 | C16 | H16 | 109.1° | 107.2° |
| C17 | C16 | C25 | 107.3° | 112.3° |
| O27 | C28 | H28 | 118.6° | 107.4° |
| O27 | C28 | O33 | 101.8° | 109.8° |
| O27 | C28 | C29 | 107.1° | 107.9° |
| H28 | C28 | O33 | 109.1° | 110.1° |
| H28 | C28 | C29 | 104.0° | 111.1° |
| O33 | C28 | C29 | 116.9° | 110.5° |
| C28 | O33 | C32 | 116.6° | 112.6° |
| C28 | C29 | C30 | 115.1° | 111.3° |
| C28 | C29 | H29 | 104.1° | 110.1° |
| C28 | C29 | O37 | 109.5° | 109.6° |
| O33 | C32 | H32 | 118.6° | 109.3° |
| O33 | C32 | C33 | 101.2° | 107.6° |
| O33 | C32 | C31 | 105.5° | 109.9° |
| H32 | C32 | C33 | 110.8° | 107.6° |
| H32 | C32 | C31 | 106.9° | 110.5° |
| C33 | C32 | C31 | 114.0° | 111.7° |
| C32 | C33 | H331 | 112.5° | 109.9° |
| C32 | C33 | H332 | 112.5° | 110.0° |
| C32 | C33 | O34 | 108.6° | 108.5° |
| C32 | C31 | H31 | 105.0° | 110.2° |
| C32 | C31 | O35 | 111.1° | 109.3° |
| C32 | C31 | C30 | 112.0° | 110.8° |
| H331 | C33 | H332 | 97.9° | 109.8° |
| H331 | C33 | O34 | 112.5° | 109.3° |
| H332 | C33 | O34 | 112.5° | 109.3° |
| C33 | O34 | H34 | 108.7° | 107.1° |
| H31 | C31 | O35 | 113.1° | 107.6° |
| H31 | C31 | C30 | 112.2° | 109.6° |
| O35 | C31 | C30 | 103.7° | 109.2° |
| C31 | O35 | H35 | 111.0° | 106.5° |
| C31 | C30 | H30 | 107.7° | 110.3° |
| C31 | C30 | O36 | 108.2° | 109.3° |
| C31 | C30 | C29 | 111.4° | 111.2° |
| H30 | C30 | O36 | 113.8° | 105.9° |
| H30 | C30 | C29 | 110.8° | 110.6° |
| O36 | C30 | C29 | 105.0° | 109.3° |
| C30 | O36 | H36 | 105.0° | 106.4° |
| C30 | C29 | H29 | 109.2° | 110.0° |
| C30 | C29 | O37 | 104.4° | 109.2° |
| H29 | C29 | O37 | 114.8° | 106.4° |
| C29 | O37 | H37 | 109.5° | 106.4° |
| C15 | C16 | H16 | 101.9° | 107.5° |
| C15 | C16 | C25 | 113.8° | 113.2° |
| C16 | C15 | C14 | 111.1° | 114.0° |
| C16 | C15 | H15 | 108.3° | 107.6° |
| H16 | C16 | C25 | 110.0° | 106.0° |
| C16 | C25 | H251 | 113.6° | 107.6° |
| C16 | C25 | H252 | 113.6° | 107.6° |
| C16 | C25 | C26 | 105.7° | 110.8° |
| H251 | C25 | H252 | 96.8° | 108.9° |
| H251 | C25 | C26 | 113.6° | 110.9° |
| H252 | C25 | C26 | 113.6° | 110.9° |
| C25 | C26 | H261 | 113.6° | 111.6° |
| C25 | C26 | H262 | 113.6° | 111.6° |
| C25 | C26 | H263 | 105.7° | 109.3° |
| H261 | C26 | H262 | 96.8° | 107.8° |
| H261 | C26 | H263 | 113.7° | 108.2° |
| H262 | C26 | H263 | 113.6° | 108.3° |
| C14 | C15 | H15 | 107.2° | 107.4° |
| C15 | C14 | C13 | 114.5° | 111.7° |
| C15 | C14 | H141 | 110.4° | 109.6° |
| C15 | C14 | H142 | 110.4° | 109.6° |
| C13 | C14 | H141 | 110.3° | 109.1° |
| C13 | C14 | H142 | 110.3° | 109.1° |
| C14 | C13 | N12 | 115.0° | 111.3° |
| C14 | C13 | C8 | 104.3° | 111.6° |
| C14 | C13 | H13 | 108.1° | 107.3° |
| H141 | C14 | H142 | 99.9° | 107.7° |
| N12 | C13 | C8 | 105.5° | 110.1° |
| N12 | C13 | H13 | 106.9° | 107.3° |
| C13 | N12 | C11 | 118.5° | 113.6° |
| C13 | N12 | H12 | 108.9° | 108.4° |
| C8 | C13 | H13 | 117.2° | 109.0° |
| C13 | C8 | C7 | 123.5° | 125.7° |
| C13 | C8 | N9 | 125.7° | 125.9° |
| C11 | N12 | H12 | 109.0° | 108.0° |
| N12 | C11 | C10 | 115.3° | 112.6° |
| N12 | C11 | H111 | 110.1° | 109.1° |
| N12 | C11 | H112 | 110.1° | 109.3° |
| C10 | C11 | H111 | 110.1° | 109.3° |
| C10 | C11 | H112 | 110.1° | 110.0° |
| C11 | C10 | C7 | 109.2° | 110.7° |
| C11 | C10 | H101 | 112.3° | 109.5° |
| C11 | C10 | H102 | 112.3° | 109.6° |
| H111 | C11 | H112 | 100.1° | 106.4° |
| C7 | C10 | H101 | 112.3° | 108.7° |
| C7 | C10 | H102 | 112.3° | 110.6° |
| C10 | C7 | C8 | 124.9° | 121.0° |
| C10 | C7 | C5 | 129.9° | 131.4° |
| H101 | C10 | H102 | 98.1° | 107.7° |
| C8 | C7 | C5 | 105.2° | 107.6° |
| C7 | C8 | N9 | 110.8° | 108.4° |
| C7 | C5 | C4 | 108.1° | 106.9° |
| C7 | C5 | C6 | 130.5° | 134.4° |
| C8 | N9 | C4 | 108.2° | 109.6° |
| C8 | N9 | H9 | 112.7° | 125.4° |
| C4 | C5 | C6 | 121.3° | 118.7° |
| C5 | C4 | N9 | 107.7° | 107.5° |
| C5 | C4 | C3 | 120.4° | 122.6° |
| C5 | C6 | C1 | 117.8° | 119.3° |
| C5 | C6 | H6 | 120.8° | 120.8° |
| N9 | C4 | C3 | 131.8° | 129.9° |
| C4 | N9 | H9 | 112.7° | 125.0° |
| C4 | C3 | C2 | 119.0° | 117.6° |
| C4 | C3 | H3 | 120.9° | 121.4° |
| C1 | C6 | H6 | 121.3° | 119.9° |
| C6 | C1 | C2 | 121.7° | 120.8° |
| C6 | C1 | H1 | 119.0° | 119.5° |
| C2 | C1 | H1 | 119.3° | 119.7° |
| C1 | C2 | C3 | 119.7° | 121.1° |
| C1 | C2 | H2 | 120.4° | 119.5° |
| C3 | C2 | H2 | 119.8° | 119.4° |
| C2 | C3 | H3 | 120.2° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C21 | O22 | C20 | 179.8° | 180.0° |
| O24 | C21 | O22 | C23 | 163.2° | 0.0° |
| O24 | C21 | C20 | C15 | 6.4° | 27.0° |
| O24 | C21 | C20 | C19 | 172.8° | 150.0° |
| C21 | O22 | C23 | H231 | 54.7° | 133.3° |
| C21 | O22 | C23 | H232 | 54.7° | 106.0° |
| C21 | O22 | C23 | H233 | 180.0° | 13.7° |
| O22 | C21 | C20 | C15 | 173.8° | 153.1° |
| O22 | C21 | C20 | C19 | 7.0° | 29.9° |
| C20 | C21 | O22 | C23 | 16.6° | 179.9° |
| C21 | C20 | C15 | C19 | 179.2° | 176.8° |
| C21 | C20 | C19 | H19 | 14.4° | 0.1° |
| C21 | C20 | C19 | O18 | 165.6° | 178.3° |
| C21 | C20 | C15 | C16 | 156.3° | 159.0° |
| C21 | C20 | C15 | C14 | 79.3° | 75.6° |
| C21 | C20 | C15 | H15 | 38.1° | 42.0° |
| O22 | C23 | H231 | H232 | 113.5° | 120.4° |
| O22 | C23 | H231 | H233 | 133.0° | 119.4° |
| O22 | C23 | H232 | H233 | 133.0° | 119.4° |
| H231 | C23 | H232 | H233 | 113.5° | 120.2° |
| C15 | C20 | C19 | H19 | 164.8° | 176.8° |
| C15 | C20 | C19 | O18 | 15.2° | 1.4° |
| C20 | C15 | C16 | C17 | 50.7° | 44.8° |
| C20 | C15 | C16 | C14 | 124.7° | 123.0° |
| C20 | C15 | C16 | H15 | 117.8° | 117.9° |
| C20 | C15 | C16 | H16 | 66.9° | 71.8° |
| C20 | C15 | C16 | C25 | 174.8° | 171.5° |
| C20 | C15 | C14 | H15 | 117.7° | 118.6° |
| C20 | C15 | C14 | C13 | 54.6° | 59.0° |
| C20 | C15 | C14 | H141 | 179.9° | 180.0° |
| C20 | C15 | C14 | H142 | 70.6° | 62.0° |
| C20 | C19 | H19 | O18 | 180.0° | 178.4° |
| C20 | C19 | O18 | C17 | 28.7° | 9.2° |
| C19 | C20 | C15 | C16 | 22.9° | 17.8° |
| C19 | C20 | C15 | C14 | 101.5° | 107.6° |
| C19 | C20 | C15 | H15 | 141.1° | 134.8° |
| H19 | C19 | O18 | C17 | 151.3° | 172.4° |
| C19 | O18 | C17 | H17 | 121.1° | 84.3° |
| C19 | O18 | C17 | O27 | 116.3° | 159.3° |
| C19 | O18 | C17 | C16 | 0.4° | 38.7° |
| O18 | C17 | H17 | O27 | 120.6° | 117.5° |
| O18 | C17 | H17 | C16 | 121.7° | 123.9° |
| O18 | C17 | O27 | C16 | 120.0° | 122.9° |
| O18 | C17 | O27 | C28 | 97.8° | 57.1° |
| O18 | C17 | C16 | C15 | 39.1° | 57.6° |
| O18 | C17 | C16 | H16 | 74.3° | 59.1° |
| O18 | C17 | C16 | C25 | 166.5° | 175.1° |
| H17 | C17 | O27 | C16 | 121.3° | 120.0° |
| H17 | C17 | O27 | C28 | 20.9° | 60.0° |
| H17 | C17 | C16 | C15 | 79.6° | 63.9° |
| H17 | C17 | C16 | H16 | 167.0° | 179.4° |
| H17 | C17 | C16 | C25 | 47.8° | 63.3° |
| C17 | O27 | C28 | H28 | 90.2° | 60.1° |
| C17 | O27 | C28 | O33 | 29.5° | 59.7° |
| C17 | O27 | C28 | C29 | 152.8° | 179.9° |
| O27 | C17 | C16 | C15 | 158.0° | 178.5° |
| O27 | C17 | C16 | H16 | 44.5° | 61.7° |
| O27 | C17 | C16 | C25 | 74.6° | 54.3° |
| C16 | C17 | O27 | C28 | 142.2° | 180.0° |
| C17 | C16 | C15 | H16 | 117.6° | 116.6° |
| C17 | C16 | C15 | C25 | 124.0° | 126.7° |
| C17 | C16 | H16 | C25 | 117.4° | 120.1° |
| C17 | C16 | C25 | H251 | 42.6° | 54.3° |
| C17 | C16 | C25 | H252 | 66.8° | 62.9° |
| C17 | C16 | C25 | C26 | 167.9° | 175.7° |
| C17 | C16 | C15 | C14 | 74.0° | 78.2° |
| C17 | C16 | C15 | H15 | 168.5° | 162.7° |
| O27 | C28 | H28 | O33 | 115.8° | 119.5° |
| O27 | C28 | H28 | C29 | 118.7° | 117.7° |
| O27 | C28 | O33 | C29 | 116.3° | 118.8° |
| O27 | C28 | O33 | C32 | 159.0° | 179.0° |
| O27 | C28 | C29 | C30 | 139.4° | 173.9° |
| O27 | C28 | C29 | H29 | 19.9° | 51.6° |
| O27 | C28 | C29 | O37 | 103.4° | 65.1° |
| H28 | C28 | O33 | C29 | 117.5° | 123.1° |
| H28 | C28 | O33 | C32 | 74.8° | 61.0° |
| H28 | C28 | C29 | C30 | 94.2° | 68.7° |
| H28 | C28 | C29 | H29 | 146.3° | 169.0° |
| H28 | C28 | C29 | O37 | 23.0° | 52.3° |
| C28 | O33 | C32 | H32 | 59.1° | 58.3° |
| C28 | O33 | C32 | C33 | 179.5° | 174.9° |
| C28 | O33 | C32 | C31 | 60.5° | 63.2° |
| O33 | C28 | C29 | C30 | 26.1° | 53.9° |
| O33 | C28 | C29 | H29 | 93.5° | 68.4° |
| O33 | C28 | C29 | O37 | 143.3° | 174.9° |
| C29 | C28 | O33 | C32 | 42.7° | 62.2° |
| C28 | C29 | C30 | C31 | 31.6° | 48.6° |
| C28 | C29 | C30 | H30 | 88.3° | 74.3° |
| C28 | C29 | C30 | O36 | 148.5° | 169.4° |
| C28 | C29 | C30 | H29 | 116.6° | 122.3° |
| C28 | C29 | C30 | O37 | 120.1° | 121.2° |
| C28 | C29 | H29 | O37 | 119.7° | 118.7° |
| C28 | C29 | O37 | H37 | 180.0° | 98.5° |
| O33 | C32 | H32 | C33 | 116.4° | 116.6° |
| O33 | C32 | H32 | C31 | 118.9° | 121.1° |
| O33 | C32 | C33 | C31 | 112.7° | 120.8° |
| O33 | C32 | C33 | H331 | 118.4° | 60.7° |
| O33 | C32 | C33 | H332 | 132.2° | 178.3° |
| O33 | C32 | C33 | O34 | 6.9° | 58.7° |
| O33 | C32 | C31 | H31 | 55.8° | 65.6° |
| O33 | C32 | C31 | O35 | 178.4° | 176.3° |
| O33 | C32 | C31 | C30 | 66.1° | 55.9° |
| H32 | C32 | C33 | C31 | 120.6° | 121.6° |
| H32 | C32 | C33 | H331 | 114.9° | 178.4° |
| H32 | C32 | C33 | H332 | 5.5° | 60.6° |
| H32 | C32 | C33 | O34 | 119.8° | 59.0° |
| H32 | C32 | C31 | H31 | 177.0° | 173.6° |
| H32 | C32 | C31 | O35 | 54.5° | 55.6° |
| H32 | C32 | C31 | C30 | 61.0° | 64.9° |
| C32 | C33 | H331 | H332 | 118.4° | 121.1° |
| C32 | C33 | H331 | O34 | 123.1° | 119.0° |
| C32 | C33 | H332 | O34 | 123.1° | 119.1° |
| C32 | C33 | O34 | H34 | 180.0° | 131.3° |
| C33 | C32 | C31 | H31 | 54.3° | 53.7° |
| C33 | C32 | C31 | O35 | 68.3° | 64.3° |
| C33 | C32 | C31 | C30 | 176.3° | 175.3° |
| C31 | C32 | C33 | H331 | 5.7° | 60.0° |
| C31 | C32 | C33 | H332 | 115.1° | 60.9° |
| C31 | C32 | C33 | O34 | 119.6° | 179.5° |
| C32 | C31 | H31 | O35 | 121.2° | 119.1° |
| C32 | C31 | H31 | C30 | 121.9° | 122.2° |
| C32 | C31 | O35 | C30 | 120.5° | 121.4° |
| C32 | C31 | O35 | H35 | 180.0° | 20.5° |
| C32 | C31 | C30 | H30 | 68.9° | 73.6° |
| C32 | C31 | C30 | O36 | 167.7° | 170.4° |
| C32 | C31 | C30 | C29 | 52.8° | 49.6° |
| H331 | C33 | H332 | O34 | 118.4° | 119.9° |
| H331 | C33 | O34 | H34 | 54.7° | 11.4° |
| H332 | C33 | O34 | H34 | 54.7° | 108.8° |
| H31 | C31 | O35 | C30 | 121.8° | 118.9° |
| H31 | C31 | O35 | H35 | 62.2° | 99.2° |
| H31 | C31 | C30 | H30 | 173.4° | 164.6° |
| H31 | C31 | C30 | O36 | 49.9° | 48.5° |
| H31 | C31 | C30 | C29 | 65.0° | 72.3° |
| O35 | C31 | C30 | H30 | 51.0° | 46.9° |
| O35 | C31 | C30 | O36 | 72.4° | 69.1° |
| O35 | C31 | C30 | C29 | 172.6° | 170.1° |
| C30 | C31 | O35 | H35 | 59.5° | 141.8° |
| C31 | C30 | H30 | O36 | 120.0° | 118.2° |
| C31 | C30 | H30 | C29 | 122.0° | 123.5° |
| C31 | C30 | O36 | C29 | 119.0° | 122.0° |
| C31 | C30 | O36 | H36 | 61.0° | 91.2° |
| C31 | C30 | C29 | H29 | 85.0° | 73.7° |
| C31 | C30 | C29 | O37 | 151.7° | 169.8° |
| H30 | C30 | O36 | C29 | 121.3° | 119.2° |
| H30 | C30 | O36 | H36 | 58.7° | 27.6° |
| H30 | C30 | C29 | H29 | 155.1° | 163.3° |
| H30 | C30 | C29 | O37 | 31.8° | 46.8° |
| O36 | C30 | C29 | H29 | 31.9° | 47.1° |
| O36 | C30 | C29 | O37 | 91.4° | 69.4° |
| C29 | C30 | O36 | H36 | 180.0° | 146.8° |
| C30 | C29 | H29 | O37 | 116.8° | 118.2° |
| C30 | C29 | O37 | H37 | 56.2° | 23.7° |
| H29 | C29 | O37 | H37 | 63.3° | 142.5° |
| C15 | C16 | H16 | C25 | 121.0° | 121.3° |
| C15 | C16 | C25 | H251 | 170.6° | 180.0° |
| C15 | C16 | C25 | H252 | 61.1° | 62.8° |
| C15 | C16 | C25 | C26 | 64.2° | 58.6° |
| C16 | C15 | C14 | H15 | 118.1° | 119.2° |
| C16 | C15 | C14 | C13 | 178.7° | 178.8° |
| C16 | C15 | C14 | H141 | 56.0° | 57.8° |
| C16 | C15 | C14 | H142 | 53.5° | 60.2° |
| H16 | C16 | C25 | H251 | 75.9° | 62.4° |
| H16 | C16 | C25 | H252 | 174.6° | 179.6° |
| H16 | C16 | C25 | C26 | 49.4° | 59.0° |
| H16 | C16 | C15 | C14 | 168.4° | 165.2° |
| H16 | C16 | C15 | H15 | 50.9° | 46.1° |
| C16 | C25 | H251 | H252 | 119.5° | 116.3° |
| C16 | C25 | H251 | C26 | 120.9° | 121.3° |
| C16 | C25 | H252 | C26 | 120.9° | 121.3° |
| C16 | C25 | C26 | H261 | 54.7° | 60.3° |
| C16 | C25 | C26 | H262 | 54.7° | 60.3° |
| C16 | C25 | C26 | H263 | 180.0° | 180.0° |
| C25 | C16 | C15 | C14 | 50.1° | 48.5° |
| C25 | C16 | C15 | H15 | 67.4° | 70.6° |
| H251 | C25 | H252 | C26 | 119.5° | 122.4° |
| H251 | C25 | C26 | H261 | 180.0° | 59.1° |
| H251 | C25 | C26 | H262 | 70.6° | 179.7° |
| H251 | C25 | C26 | H263 | 54.7° | 60.6° |
| H252 | C25 | C26 | H261 | 70.6° | 179.7° |
| H252 | C25 | C26 | H262 | 180.0° | 59.1° |
| H252 | C25 | C26 | H263 | 54.7° | 60.6° |
| C25 | C26 | H261 | H262 | 119.5° | 122.8° |
| C25 | C26 | H261 | H263 | 120.9° | 120.3° |
| C25 | C26 | H262 | H263 | 120.9° | 120.3° |
| H261 | C26 | H262 | H263 | 119.6° | 116.9° |
| C15 | C14 | C13 | H141 | 125.3° | 121.3° |
| C15 | C14 | C13 | H142 | 125.3° | 121.3° |
| C15 | C14 | H141 | H142 | 116.2° | 119.2° |
| C15 | C14 | C13 | N12 | 60.0° | 57.8° |
| C15 | C14 | C13 | C8 | 175.0° | 178.7° |
| C15 | C14 | C13 | H13 | 59.5° | 59.3° |
| H15 | C15 | C14 | C13 | 63.1° | 59.7° |
| H15 | C15 | C14 | H141 | 62.2° | 61.4° |
| H15 | C15 | C14 | H142 | 171.7° | 179.3° |
| C13 | C14 | H141 | H142 | 116.2° | 118.2° |
| C14 | C13 | N12 | C8 | 114.4° | 124.3° |
| C14 | C13 | N12 | H13 | 120.1° | 117.2° |
| C14 | C13 | C8 | H13 | 119.5° | 118.3° |
| C14 | C13 | N12 | C11 | 169.4° | 80.9° |
| C14 | C13 | N12 | H12 | 65.4° | 159.0° |
| C14 | C13 | C8 | C7 | 149.9° | 109.8° |
| C14 | C13 | C8 | N9 | 29.2° | 69.8° |
| H141 | C14 | C13 | N12 | 65.3° | 63.5° |
| H141 | C14 | C13 | C8 | 49.8° | 60.0° |
| H141 | C14 | C13 | H13 | 175.3° | 179.3° |
| H142 | C14 | C13 | N12 | 174.8° | 179.1° |
| H142 | C14 | C13 | C8 | 59.7° | 57.4° |
| H142 | C14 | C13 | H13 | 65.8° | 62.0° |
| N12 | C13 | C8 | H13 | 118.9° | 117.5° |
| C13 | N12 | C11 | H12 | 125.2° | 120.3° |
| C13 | N12 | C11 | C10 | 52.6° | 61.3° |
| C13 | N12 | C11 | H111 | 72.7° | 177.2° |
| C13 | N12 | C11 | H112 | 177.8° | 61.2° |
| N12 | C13 | C8 | C7 | 28.3° | 14.3° |
| N12 | C13 | C8 | N9 | 150.8° | 166.0° |
| C8 | C13 | N12 | C11 | 55.0° | 43.4° |
| C8 | C13 | N12 | H12 | 179.8° | 76.7° |
| C13 | C8 | C7 | C10 | 0.3° | 1.6° |
| C13 | C8 | C7 | N9 | 179.2° | 179.7° |
| C13 | C8 | C7 | C5 | 179.3° | 179.5° |
| C13 | C8 | N9 | C4 | 179.3° | 179.4° |
| C13 | C8 | N9 | H9 | 54.1° | 0.2° |
| H13 | C13 | N12 | C11 | 70.6° | 161.9° |
| H13 | C13 | N12 | H12 | 54.7° | 41.9° |
| H13 | C13 | C8 | C7 | 90.6° | 131.8° |
| H13 | C13 | C8 | N9 | 90.4° | 48.5° |
| N12 | C11 | C10 | H111 | 125.3° | 121.4° |
| N12 | C11 | C10 | H112 | 125.3° | 122.1° |
| N12 | C11 | H111 | H112 | 115.9° | 117.8° |
| N12 | C11 | C10 | C7 | 17.7° | 44.9° |
| N12 | C11 | C10 | H101 | 142.9° | 75.0° |
| N12 | C11 | C10 | H102 | 107.6° | 167.1° |
| H12 | N12 | C11 | C10 | 177.8° | 59.0° |
| H12 | N12 | C11 | H111 | 52.5° | 62.5° |
| H12 | N12 | C11 | H112 | 56.9° | 178.5° |
| C10 | C11 | H111 | H112 | 115.9° | 118.8° |
| C11 | C10 | C7 | H101 | 125.3° | 120.3° |
| C11 | C10 | C7 | H102 | 125.3° | 121.6° |
| C11 | C10 | H101 | H102 | 118.2° | 119.1° |
| C11 | C10 | C7 | C8 | 6.5° | 16.2° |
| C11 | C10 | C7 | C5 | 172.9° | 165.3° |
| H111 | C11 | C10 | C7 | 107.6° | 166.2° |
| H111 | C11 | C10 | H101 | 17.7° | 46.4° |
| H111 | C11 | C10 | H102 | 127.1° | 71.5° |
| H112 | C11 | C10 | C7 | 142.9° | 77.2° |
| H112 | C11 | C10 | H101 | 91.8° | 162.9° |
| H112 | C11 | C10 | H102 | 17.6° | 45.0° |
| C7 | C10 | H101 | H102 | 118.2° | 119.9° |
| C10 | C7 | C8 | C5 | 179.5° | 178.8° |
| C10 | C7 | C8 | N9 | 179.5° | 178.7° |
| C10 | C7 | C5 | C4 | 179.6° | 178.7° |
| C10 | C7 | C5 | C6 | 0.6° | 1.1° |
| H101 | C10 | C7 | C8 | 118.8° | 104.1° |
| H101 | C10 | C7 | C5 | 61.8° | 74.4° |
| H102 | C10 | C7 | C8 | 131.8° | 137.8° |
| H102 | C10 | C7 | C5 | 47.6° | 43.7° |
| C8 | C7 | C5 | C4 | 0.1° | 0.0° |
| C8 | C7 | C5 | C6 | 179.9° | 179.8° |
| C7 | C8 | N9 | C4 | 0.2° | 0.3° |
| C7 | C8 | N9 | H9 | 125.1° | 179.9° |
| C5 | C7 | C8 | N9 | 0.1° | 0.2° |
| C7 | C5 | C4 | C6 | 179.9° | 179.8° |
| C7 | C5 | C4 | N9 | 0.2° | 0.2° |
| C7 | C5 | C4 | C3 | 179.7° | 180.0° |
| C7 | C5 | C6 | C1 | 179.7° | 179.9° |
| C7 | C5 | C6 | H6 | 0.3° | 0.1° |
| C8 | N9 | C4 | C5 | 0.2° | 0.3° |
| C8 | N9 | C4 | H9 | 125.2° | 179.6° |
| C8 | N9 | C4 | C3 | 179.6° | 179.9° |
| C5 | C4 | N9 | C3 | 179.8° | 179.8° |
| C5 | C4 | N9 | H9 | 125.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | N9 | 179.9° | 179.7° |
| C6 | C5 | C4 | C3 | 0.2° | 0.2° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.9° |
| N9 | C4 | C3 | C2 | 179.8° | 179.7° |
| N9 | C4 | C3 | H3 | 0.3° | 0.2° |
| C3 | C4 | N9 | H9 | 55.1° | 0.3° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| H6 | C6 | C1 | C2 | 179.9° | 180.0° |
| H6 | C6 | C1 | H1 | 0.1° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.7° | 179.9° |
| H1 | C1 | C2 | C3 | 179.7° | 179.9° |
| H1 | C1 | C2 | H2 | 0.3° | 0.1° |
| H2 | C2 | C3 | H3 | 0.3° | 0.1° |
