RID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C26 | N3 | sing | 1.47Å | 1.47Å | |
| C17 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | S1 | sing | 1.66Å | 1.52Å | |
| C1 | C5 | doub | 1.38Å | 1.46Å | Aromatic |
| C5 | C27 | sing | 1.48Å | 1.47Å | Aromatic |
| C14 | C6 | sing | 1.53Å | 1.51Å | |
| C12 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | C13 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C18 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| O1 | C20 | sing | 1.43Å | 1.43Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C27 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C28 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C30 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C19 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| S1 | O5 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | C2 | sing | 1.76Å | 1.67Å | |
| O1 | C23 | sing | 1.43Å | 1.43Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.41Å | 1.37Å | Aromatic |
| C2 | C12 | doub | 1.35Å | 1.42Å | Aromatic |
| C31 | C1 | sing | 1.48Å | 1.49Å | Aromatic |
| C16 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C18 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C30 | F1 | sing | 1.35Å | 1.33Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | O4 | sing | 1.43Å | 1.41Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O3 | C11 | sing | 1.43Å | 1.42Å | |
| C11 | C35 | sing | 1.53Å | 1.52Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C36 | C35 | sing | 1.51Å | 1.51Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| O7 | C36 | doub | 1.21Å | 1.23Å | |
| C36 | O6 | sing | 1.34Å | 1.33Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N1 | C5 | 110.2° | 108.9° |
| C12 | N1 | C7 | 128.0° | 125.5° |
| N1 | C12 | C6 | 120.3° | 125.5° |
| N1 | C12 | C2 | 107.8° | 109.1° |
| C5 | N1 | C7 | 121.8° | 125.6° |
| N1 | C5 | C1 | 108.4° | 107.5° |
| N1 | C5 | C27 | 132.3° | 126.2° |
| N1 | C7 | C8 | 111.5° | 109.5° |
| N1 | C7 | H7 | 108.8° | 109.4° |
| N1 | C7 | H7A | 108.4° | 109.4° |
| C26 | N3 | C17 | 117.6° | 118.1° |
| C26 | N3 | S1 | 116.8° | 121.0° |
| N3 | C26 | C23 | 107.5° | 108.4° |
| N3 | C26 | H26 | 110.1° | 109.7° |
| N3 | C26 | H26A | 110.6° | 109.6° |
| C17 | N3 | S1 | 116.3° | 121.0° |
| N3 | C17 | C20 | 108.4° | 108.4° |
| N3 | C17 | H17 | 109.8° | 109.7° |
| N3 | C17 | H17A | 110.1° | 109.7° |
| N3 | S1 | O5 | 108.7° | 106.4° |
| N3 | S1 | O2 | 107.4° | 106.4° |
| N3 | S1 | C2 | 111.0° | 107.2° |
| C1 | C5 | C27 | 119.2° | 126.3° |
| C5 | C1 | C2 | 105.6° | 106.9° |
| C5 | C1 | C31 | 123.2° | 126.6° |
| C5 | C27 | C21 | 116.1° | 120.2° |
| C5 | C27 | C18 | 122.8° | 120.1° |
| C14 | C6 | C12 | 110.5° | 109.4° |
| C14 | C6 | C13 | 113.4° | 109.5° |
| C14 | C6 | H6 | 106.8° | 109.5° |
| C6 | C14 | H14 | 109.5° | 109.5° |
| C6 | C14 | H14A | 109.4° | 109.5° |
| C6 | C14 | H14B | 109.5° | 109.5° |
| C12 | C6 | C13 | 111.9° | 109.5° |
| C12 | C6 | H6 | 108.5° | 109.5° |
| C6 | C12 | C2 | 132.0° | 125.5° |
| C13 | C6 | H6 | 105.3° | 109.5° |
| C6 | C13 | H13 | 109.5° | 109.5° |
| C6 | C13 | H13A | 109.4° | 109.5° |
| C6 | C13 | H13B | 109.4° | 109.5° |
| C8 | C7 | H7 | 108.8° | 109.5° |
| C8 | C7 | H7A | 108.3° | 109.5° |
| C7 | C8 | C9 | 109.6° | 109.5° |
| C7 | C8 | H8 | 109.4° | 109.5° |
| C7 | C8 | H8A | 109.3° | 109.5° |
| H7 | C7 | H7A | 111.1° | 109.5° |
| C9 | C8 | H8 | 109.4° | 109.4° |
| C9 | C8 | H8A | 109.4° | 109.5° |
| C8 | C9 | C10 | 109.4° | 109.5° |
| C8 | C9 | O4 | 109.0° | 109.5° |
| C8 | C9 | H9 | 109.9° | 109.4° |
| H8 | C8 | H8A | 109.7° | 109.5° |
| C9 | C10 | C11 | 110.9° | 109.5° |
| C9 | C10 | H10 | 109.0° | 109.5° |
| C9 | C10 | H10A | 108.7° | 109.5° |
| C10 | C9 | O4 | 109.7° | 109.5° |
| C10 | C9 | H9 | 109.3° | 109.5° |
| C11 | C10 | H10 | 109.0° | 109.5° |
| C11 | C10 | H10A | 108.7° | 109.5° |
| C10 | C11 | O3 | 109.1° | 109.5° |
| C10 | C11 | C35 | 110.0° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.4° |
| H10 | C10 | H10A | 110.6° | 109.4° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| C18 | C15 | C30 | 120.1° | 120.1° |
| C18 | C15 | H15 | 119.9° | 119.9° |
| C15 | C18 | C27 | 118.7° | 119.8° |
| C15 | C18 | H18 | 120.6° | 120.1° |
| C30 | C15 | H15 | 120.0° | 120.0° |
| C15 | C30 | C24 | 121.0° | 120.2° |
| C15 | C30 | F1 | 120.4° | 119.9° |
| C20 | C17 | H17 | 109.8° | 109.7° |
| C20 | C17 | H17A | 110.1° | 109.7° |
| C17 | C20 | O1 | 109.9° | 109.2° |
| C17 | C20 | H20 | 109.3° | 109.5° |
| C17 | C20 | H20A | 109.3° | 109.5° |
| H17 | C17 | H17A | 108.7° | 109.7° |
| O1 | C20 | H20 | 109.3° | 109.5° |
| O1 | C20 | H20A | 109.2° | 109.5° |
| C20 | O1 | C23 | 111.7° | 114.0° |
| H20 | C20 | H20A | 109.8° | 109.5° |
| C27 | C21 | C24 | 120.1° | 119.9° |
| C27 | C21 | H21 | 119.9° | 120.0° |
| C21 | C27 | C18 | 121.1° | 119.7° |
| C24 | C21 | H21 | 120.0° | 120.1° |
| C21 | C24 | C30 | 119.0° | 120.2° |
| C21 | C24 | H24 | 120.5° | 119.9° |
| C28 | C22 | C25 | 120.0° | 120.2° |
| C28 | C22 | H22 | 120.0° | 120.0° |
| C22 | C28 | C19 | 119.8° | 120.3° |
| C22 | C28 | H28 | 120.1° | 119.9° |
| C25 | C22 | H22 | 120.0° | 119.9° |
| C22 | C25 | C31 | 120.5° | 119.9° |
| C22 | C25 | H25 | 119.8° | 120.0° |
| C30 | C24 | H24 | 120.5° | 119.9° |
| C24 | C30 | F1 | 118.6° | 119.9° |
| C23 | C26 | H26 | 110.1° | 109.7° |
| C23 | C26 | H26A | 110.6° | 109.7° |
| C26 | C23 | O1 | 110.4° | 109.3° |
| C26 | C23 | H23 | 109.2° | 109.5° |
| C26 | C23 | H23A | 108.9° | 109.5° |
| H26 | C26 | H26A | 108.0° | 109.7° |
| C19 | C28 | H28 | 120.1° | 119.8° |
| C28 | C19 | C16 | 120.1° | 120.1° |
| C28 | C19 | H19 | 120.0° | 119.9° |
| O5 | S1 | O2 | 109.8° | 123.2° |
| O5 | S1 | C2 | 109.6° | 106.4° |
| O2 | S1 | C2 | 110.4° | 106.4° |
| S1 | C2 | C1 | 122.6° | 126.2° |
| S1 | C2 | C12 | 129.4° | 126.2° |
| O1 | C23 | H23 | 109.2° | 109.5° |
| O1 | C23 | H23A | 108.9° | 109.5° |
| H23 | C23 | H23A | 110.2° | 109.5° |
| C1 | C2 | C12 | 108.0° | 107.7° |
| C2 | C1 | C31 | 131.2° | 126.6° |
| C1 | C31 | C16 | 118.9° | 120.1° |
| C1 | C31 | C25 | 121.5° | 120.1° |
| C16 | C31 | C25 | 119.5° | 119.8° |
| C31 | C16 | C19 | 120.1° | 119.9° |
| C31 | C16 | H16 | 120.0° | 120.1° |
| C31 | C25 | H25 | 119.8° | 120.1° |
| C16 | C19 | H19 | 119.9° | 120.0° |
| C19 | C16 | H16 | 120.0° | 120.0° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| C27 | C18 | H18 | 120.6° | 120.1° |
| O4 | C9 | H9 | 109.6° | 109.5° |
| C9 | O4 | HO4 | 109.5° | 114.0° |
| O3 | C11 | C35 | 109.9° | 109.5° |
| O3 | C11 | H11 | 109.6° | 109.5° |
| C11 | O3 | HO3 | 109.5° | 114.0° |
| C35 | C11 | H11 | 108.7° | 109.5° |
| C11 | C35 | C36 | 109.6° | 109.5° |
| C11 | C35 | H35 | 109.4° | 109.5° |
| C11 | C35 | H35A | 109.4° | 109.5° |
| C36 | C35 | H35 | 109.4° | 109.5° |
| C36 | C35 | H35A | 109.4° | 109.4° |
| C35 | C36 | O7 | 120.5° | 120.0° |
| C35 | C36 | O6 | 119.6° | 120.0° |
| H35 | C35 | H35A | 109.6° | 109.4° |
| O7 | C36 | O6 | 119.9° | 120.0° |
| C36 | O6 | HO6 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N1 | C5 | C7 | 178.0° | 179.7° |
| C12 | N1 | C5 | C1 | 1.7° | 0.3° |
| C12 | N1 | C5 | C27 | 177.5° | 179.7° |
| N1 | C12 | C6 | C14 | 111.0° | 55.1° |
| N1 | C12 | C6 | C2 | 179.3° | 179.6° |
| N1 | C12 | C6 | C13 | 121.7° | 64.9° |
| N1 | C12 | C6 | H6 | 5.9° | 175.1° |
| C12 | N1 | C7 | C8 | 83.8° | 96.0° |
| C12 | N1 | C7 | H7 | 156.2° | 144.1° |
| C12 | N1 | C7 | H7A | 35.3° | 24.1° |
| N1 | C12 | C2 | S1 | 179.7° | 179.8° |
| N1 | C12 | C2 | C1 | 0.2° | 0.4° |
| N1 | C5 | C1 | C27 | 176.4° | 180.0° |
| C5 | N1 | C12 | C6 | 179.5° | 179.9° |
| C5 | N1 | C7 | C8 | 98.5° | 84.4° |
| C5 | N1 | C7 | H7 | 21.5° | 35.6° |
| C5 | N1 | C7 | H7A | 142.3° | 155.6° |
| N1 | C5 | C27 | C21 | 86.9° | 124.3° |
| N1 | C5 | C1 | C2 | 1.8° | 0.1° |
| C5 | N1 | C12 | C2 | 1.0° | 0.4° |
| N1 | C5 | C1 | C31 | 179.9° | 179.8° |
| N1 | C5 | C27 | C18 | 91.6° | 56.6° |
| C7 | N1 | C5 | C1 | 179.7° | 180.0° |
| C7 | N1 | C5 | C27 | 4.5° | 0.0° |
| C7 | N1 | C12 | C6 | 1.7° | 0.2° |
| N1 | C7 | C8 | H7 | 120.0° | 119.9° |
| N1 | C7 | C8 | H7A | 119.1° | 120.0° |
| N1 | C7 | H7 | H7A | 119.2° | 120.0° |
| N1 | C7 | C8 | C9 | 166.6° | 174.6° |
| N1 | C7 | C8 | H8 | 73.4° | 54.7° |
| N1 | C7 | C8 | H8A | 46.7° | 65.3° |
| C7 | N1 | C12 | C2 | 178.9° | 179.9° |
| C26 | N3 | C17 | S1 | 145.7° | 179.7° |
| C26 | N3 | C17 | C20 | 50.9° | 50.3° |
| C26 | N3 | C17 | H17 | 69.0° | 69.5° |
| C26 | N3 | C17 | H17A | 171.4° | 170.0° |
| N3 | C26 | C23 | H26 | 120.0° | 119.8° |
| N3 | C26 | C23 | H26A | 120.8° | 119.7° |
| N3 | C26 | H26 | H26A | 120.8° | 120.5° |
| C26 | N3 | S1 | O5 | 36.2° | 27.8° |
| C26 | N3 | S1 | O2 | 82.4° | 160.7° |
| C26 | N3 | S1 | C2 | 156.8° | 85.8° |
| N3 | C26 | C23 | O1 | 54.2° | 52.3° |
| N3 | C26 | C23 | H23 | 65.8° | 67.7° |
| N3 | C26 | C23 | H23A | 173.8° | 172.3° |
| N3 | C17 | C20 | H17 | 120.0° | 119.7° |
| N3 | C17 | C20 | H17A | 120.4° | 119.7° |
| N3 | C17 | H17 | H17A | 120.4° | 120.5° |
| N3 | C17 | C20 | O1 | 53.5° | 52.3° |
| N3 | C17 | C20 | H20 | 173.5° | 172.2° |
| N3 | C17 | C20 | H20A | 66.3° | 67.6° |
| C17 | N3 | C26 | C23 | 51.0° | 50.2° |
| C17 | N3 | C26 | H26 | 171.0° | 170.0° |
| C17 | N3 | C26 | H26A | 69.8° | 69.4° |
| C17 | N3 | S1 | O5 | 177.8° | 151.9° |
| C17 | N3 | S1 | O2 | 63.5° | 19.0° |
| C17 | N3 | S1 | C2 | 57.2° | 94.5° |
| S1 | N3 | C17 | C20 | 163.3° | 129.4° |
| S1 | N3 | C17 | H17 | 76.7° | 110.8° |
| S1 | N3 | C17 | H17A | 42.9° | 9.7° |
| S1 | N3 | C26 | C23 | 163.5° | 129.5° |
| S1 | N3 | C26 | H26 | 43.5° | 9.7° |
| S1 | N3 | C26 | H26A | 75.7° | 110.9° |
| N3 | S1 | O5 | O2 | 117.2° | 122.9° |
| N3 | S1 | O5 | C2 | 121.5° | 114.1° |
| N3 | S1 | O2 | C2 | 121.1° | 114.1° |
| N3 | S1 | C2 | C1 | 60.3° | 97.4° |
| N3 | S1 | C2 | C12 | 119.5° | 82.5° |
| C1 | C5 | C27 | C21 | 88.5° | 55.7° |
| C5 | C1 | C2 | S1 | 178.7° | 180.0° |
| C5 | C1 | C2 | C31 | 177.9° | 179.9° |
| C5 | C1 | C2 | C12 | 1.1° | 0.2° |
| C5 | C1 | C31 | C16 | 80.6° | 114.2° |
| C5 | C1 | C31 | C25 | 96.9° | 65.2° |
| C1 | C5 | C27 | C18 | 93.0° | 123.5° |
| C5 | C27 | C18 | C15 | 179.6° | 179.7° |
| C5 | C27 | C21 | C18 | 178.5° | 179.1° |
| C5 | C27 | C21 | C24 | 179.4° | 180.0° |
| C5 | C27 | C21 | H21 | 0.6° | 0.1° |
| C27 | C5 | C1 | C2 | 178.2° | 180.0° |
| C27 | C5 | C1 | C31 | 3.7° | 0.2° |
| C5 | C27 | C18 | H18 | 0.4° | 0.4° |
| C14 | C6 | C12 | C13 | 127.4° | 120.0° |
| C14 | C6 | C12 | H6 | 116.8° | 120.0° |
| C14 | C6 | C13 | H6 | 116.4° | 120.0° |
| C14 | C6 | C13 | H13 | 129.2° | 173.5° |
| C14 | C6 | C13 | H13A | 9.2° | 66.5° |
| C14 | C6 | C13 | H13B | 110.8° | 53.6° |
| C14 | C6 | C12 | C2 | 69.7° | 124.5° |
| C6 | C14 | H14 | H14A | 120.0° | 120.1° |
| C6 | C14 | H14 | H14B | 120.0° | 120.0° |
| C6 | C14 | H14A | H14B | 120.0° | 120.0° |
| C12 | C6 | C13 | H6 | 117.7° | 120.0° |
| C12 | C6 | C13 | H13 | 104.9° | 53.6° |
| C12 | C6 | C13 | H13A | 135.1° | 173.6° |
| C12 | C6 | C13 | H13B | 15.1° | 66.4° |
| C6 | C12 | C2 | S1 | 0.9° | 0.1° |
| C6 | C12 | C2 | C1 | 179.2° | 180.0° |
| C12 | C6 | C14 | H14 | 177.1° | 173.4° |
| C12 | C6 | C14 | H14A | 57.1° | 53.4° |
| C12 | C6 | C14 | H14B | 62.9° | 66.6° |
| C6 | C13 | H13 | H13A | 120.0° | 120.0° |
| C6 | C13 | H13 | H13B | 120.0° | 120.0° |
| C6 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | C6 | C12 | C2 | 57.6° | 115.5° |
| C13 | C6 | C14 | H14 | 56.3° | 66.6° |
| C13 | C6 | C14 | H14A | 176.3° | 173.3° |
| C13 | C6 | C14 | H14B | 63.7° | 53.4° |
| H6 | C6 | C13 | H13 | 12.8° | 66.5° |
| H6 | C6 | C13 | H13A | 107.2° | 53.5° |
| H6 | C6 | C13 | H13B | 132.8° | 173.6° |
| H6 | C6 | C12 | C2 | 173.4° | 4.5° |
| H6 | C6 | C14 | H14 | 59.2° | 53.4° |
| H6 | C6 | C14 | H14A | 60.8° | 66.7° |
| H6 | C6 | C14 | H14B | 179.2° | 173.4° |
| C8 | C7 | H7 | H7A | 119.2° | 120.1° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 119.9° | 120.0° |
| C7 | C8 | H8 | H8A | 119.9° | 120.0° |
| C7 | C8 | C9 | C10 | 159.5° | 175.0° |
| C7 | C8 | C9 | O4 | 80.6° | 65.0° |
| C7 | C8 | C9 | H9 | 39.5° | 55.0° |
| H7 | C7 | C8 | C9 | 46.7° | 65.4° |
| H7 | C7 | C8 | H8 | 166.6° | 174.6° |
| H7 | C7 | C8 | H8A | 73.3° | 54.6° |
| H7A | C7 | C8 | C9 | 74.2° | 54.7° |
| H7A | C7 | C8 | H8 | 45.8° | 65.3° |
| H7A | C7 | C8 | H8A | 165.9° | 174.7° |
| C9 | C8 | H8 | H8A | 120.0° | 120.0° |
| C8 | C9 | C10 | O4 | 119.5° | 120.0° |
| C8 | C9 | C10 | H9 | 120.3° | 120.0° |
| C8 | C9 | C10 | C11 | 80.5° | 175.0° |
| C8 | C9 | C10 | H10 | 159.4° | 65.0° |
| C8 | C9 | C10 | H10A | 38.9° | 55.0° |
| C8 | C9 | O4 | H9 | 120.3° | 120.0° |
| C8 | C9 | O4 | HO4 | 128.3° | 60.1° |
| H8 | C8 | C9 | C10 | 80.6° | 65.0° |
| H8 | C8 | C9 | O4 | 39.3° | 55.0° |
| H8 | C8 | C9 | H9 | 159.5° | 175.0° |
| H8A | C8 | C9 | C10 | 39.6° | 55.0° |
| H8A | C8 | C9 | O4 | 159.5° | 175.0° |
| H8A | C8 | C9 | H9 | 80.4° | 65.0° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 119.4° | 120.0° |
| C9 | C10 | H10 | H10A | 119.4° | 120.0° |
| C10 | C9 | O4 | H9 | 120.0° | 120.0° |
| C10 | C9 | O4 | HO4 | 8.6° | 60.0° |
| C9 | C10 | C11 | O3 | 63.0° | 65.0° |
| C9 | C10 | C11 | C35 | 176.4° | 175.0° |
| C9 | C10 | C11 | H11 | 57.0° | 55.0° |
| C11 | C10 | H10 | H10A | 119.4° | 120.0° |
| C11 | C10 | C9 | O4 | 159.9° | 65.0° |
| C11 | C10 | C9 | H9 | 39.8° | 55.0° |
| C10 | C11 | O3 | C35 | 120.7° | 120.0° |
| C10 | C11 | O3 | H11 | 119.9° | 119.9° |
| C10 | C11 | C35 | H11 | 119.9° | 119.9° |
| C10 | C11 | O3 | HO3 | 88.9° | 60.0° |
| C10 | C11 | C35 | C36 | 165.3° | 175.0° |
| C10 | C11 | C35 | H35 | 74.7° | 65.0° |
| C10 | C11 | C35 | H35A | 45.4° | 55.0° |
| H10 | C10 | C9 | O4 | 39.9° | 55.0° |
| H10 | C10 | C9 | H9 | 80.2° | 175.0° |
| H10 | C10 | C11 | O3 | 57.0° | 55.0° |
| H10 | C10 | C11 | C35 | 63.6° | 65.0° |
| H10 | C10 | C11 | H11 | 177.0° | 175.0° |
| H10A | C10 | C9 | O4 | 80.6° | 175.0° |
| H10A | C10 | C9 | H9 | 159.2° | 65.0° |
| H10A | C10 | C11 | O3 | 177.6° | 175.0° |
| H10A | C10 | C11 | C35 | 57.1° | 55.0° |
| H10A | C10 | C11 | H11 | 62.4° | 65.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| C18 | C15 | C30 | H15 | 180.0° | 179.8° |
| C15 | C18 | C27 | C21 | 1.1° | 0.6° |
| C18 | C15 | C30 | C24 | 0.1° | 0.3° |
| C15 | C18 | C27 | H18 | 180.0° | 179.9° |
| C18 | C15 | C30 | F1 | 179.9° | 179.8° |
| C15 | C30 | C24 | C21 | 0.2° | 0.0° |
| C15 | C30 | C24 | F1 | 180.0° | 180.0° |
| C15 | C30 | C24 | H24 | 179.9° | 179.5° |
| C30 | C15 | C18 | C27 | 0.7° | 0.0° |
| C30 | C15 | C18 | H18 | 179.3° | 180.0° |
| H15 | C15 | C30 | C24 | 179.9° | 180.0° |
| H15 | C15 | C18 | C27 | 179.3° | 179.8° |
| H15 | C15 | C30 | F1 | 0.1° | 0.0° |
| H15 | C15 | C18 | H18 | 0.7° | 0.2° |
| C20 | C17 | H17 | H17A | 120.5° | 120.6° |
| C17 | C20 | O1 | H20 | 120.0° | 119.9° |
| C17 | C20 | O1 | H20A | 119.8° | 119.9° |
| C17 | C20 | H20 | H20A | 119.8° | 120.1° |
| C17 | C20 | O1 | C23 | 62.8° | 62.8° |
| H17 | C17 | C20 | O1 | 66.4° | 67.4° |
| H17 | C17 | C20 | H20 | 53.5° | 52.5° |
| H17 | C17 | C20 | H20A | 173.7° | 172.7° |
| H17A | C17 | C20 | O1 | 174.0° | 172.0° |
| H17A | C17 | C20 | H20 | 66.0° | 68.0° |
| H17A | C17 | C20 | H20A | 54.1° | 52.1° |
| O1 | C20 | H20 | H20A | 119.8° | 120.1° |
| C20 | O1 | C23 | C26 | 63.6° | 62.8° |
| C20 | O1 | C23 | H23 | 56.4° | 57.2° |
| C20 | O1 | C23 | H23A | 176.8° | 177.2° |
| H20 | C20 | O1 | C23 | 177.3° | 177.3° |
| H20A | C20 | O1 | C23 | 57.1° | 57.1° |
| C27 | C21 | C24 | H21 | 180.0° | 180.0° |
| C27 | C21 | C24 | C30 | 0.2° | 0.6° |
| C27 | C21 | C24 | H24 | 179.7° | 179.9° |
| C21 | C27 | C18 | H18 | 178.9° | 179.5° |
| C21 | C24 | C30 | H24 | 180.0° | 179.5° |
| C24 | C21 | C27 | C18 | 0.9° | 0.8° |
| C21 | C24 | C30 | F1 | 179.9° | 180.0° |
| H21 | C21 | C24 | C30 | 179.8° | 179.5° |
| H21 | C21 | C24 | H24 | 0.3° | 0.1° |
| H21 | C21 | C27 | C18 | 179.1° | 179.2° |
| C28 | C22 | C25 | H22 | 180.0° | 179.8° |
| C22 | C28 | C19 | H28 | 180.0° | 180.0° |
| C28 | C22 | C25 | C31 | 0.5° | 0.2° |
| C28 | C22 | C25 | H25 | 179.5° | 179.7° |
| C22 | C28 | C19 | C16 | 0.1° | 0.0° |
| C22 | C28 | C19 | H19 | 180.0° | 179.9° |
| C25 | C22 | C28 | C19 | 0.2° | 0.0° |
| C25 | C22 | C28 | H28 | 179.9° | 179.9° |
| C22 | C25 | C31 | C1 | 178.9° | 179.9° |
| C22 | C25 | C31 | C16 | 1.4° | 0.5° |
| C22 | C25 | C31 | H25 | 180.0° | 179.9° |
| H22 | C22 | C28 | C19 | 179.9° | 179.8° |
| H22 | C22 | C28 | H28 | 0.1° | 0.3° |
| H22 | C22 | C25 | C31 | 179.5° | 179.9° |
| H22 | C22 | C25 | H25 | 0.5° | 0.1° |
| H24 | C24 | C30 | F1 | 0.1° | 0.4° |
| C23 | C26 | H26 | H26A | 120.8° | 120.5° |
| C26 | C23 | O1 | H23 | 120.0° | 120.0° |
| C26 | C23 | O1 | H23A | 119.6° | 120.0° |
| C26 | C23 | H23 | H23A | 119.6° | 120.1° |
| H26 | C26 | C23 | O1 | 174.2° | 172.1° |
| H26 | C26 | C23 | H23 | 54.2° | 52.1° |
| H26 | C26 | C23 | H23A | 66.2° | 67.9° |
| H26A | C26 | C23 | O1 | 66.6° | 67.3° |
| H26A | C26 | C23 | H23 | 173.4° | 172.7° |
| H26A | C26 | C23 | H23A | 53.0° | 52.6° |
| C28 | C19 | C16 | C31 | 0.9° | 0.3° |
| C28 | C19 | C16 | H19 | 180.0° | 179.9° |
| C28 | C19 | C16 | H16 | 179.1° | 180.0° |
| H28 | C28 | C19 | C16 | 179.9° | 180.0° |
| H28 | C28 | C19 | H19 | 0.0° | 0.1° |
| O5 | S1 | O2 | C2 | 120.9° | 123.0° |
| O5 | S1 | C2 | C1 | 59.7° | 149.1° |
| O5 | S1 | C2 | C12 | 120.4° | 31.0° |
| O2 | S1 | C2 | C1 | 179.3° | 16.1° |
| O2 | S1 | C2 | C12 | 0.6° | 164.0° |
| S1 | C2 | C1 | C12 | 179.9° | 179.9° |
| S1 | C2 | C1 | C31 | 0.8° | 0.1° |
| O1 | C23 | H23 | H23A | 119.6° | 120.0° |
| C2 | C1 | C31 | C16 | 97.0° | 65.6° |
| C2 | C1 | C31 | C25 | 85.5° | 115.0° |
| C12 | C2 | C1 | C31 | 179.1° | 180.0° |
| C1 | C31 | C16 | C25 | 177.6° | 179.4° |
| C1 | C31 | C25 | H25 | 1.1° | 0.0° |
| C1 | C31 | C16 | C19 | 179.2° | 180.0° |
| C1 | C31 | C16 | H16 | 0.9° | 0.3° |
| C16 | C31 | C25 | H25 | 178.6° | 179.4° |
| C31 | C16 | C19 | H16 | 180.0° | 179.7° |
| C31 | C16 | C19 | H19 | 179.1° | 179.7° |
| C25 | C31 | C16 | C19 | 1.6° | 0.6° |
| C25 | C31 | C16 | H16 | 178.4° | 179.7° |
| H19 | C19 | C16 | H16 | 0.9° | 0.1° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H9 | C9 | O4 | HO4 | 111.3° | 180.0° |
| O3 | C11 | C35 | H11 | 120.0° | 120.1° |
| O3 | C11 | C35 | C36 | 74.6° | 65.1° |
| O3 | C11 | C35 | H35 | 45.4° | 55.0° |
| O3 | C11 | C35 | H35A | 165.5° | 175.0° |
| C35 | C11 | O3 | HO3 | 150.4° | 60.0° |
| C11 | C35 | C36 | H35 | 120.0° | 120.1° |
| C11 | C35 | C36 | H35A | 120.0° | 120.0° |
| C11 | C35 | H35 | H35A | 120.0° | 120.0° |
| C11 | C35 | C36 | O7 | 73.3° | 0.1° |
| C11 | C35 | C36 | O6 | 106.5° | 180.0° |
| H11 | C11 | O3 | HO3 | 31.0° | 179.9° |
| H11 | C11 | C35 | C36 | 45.4° | 55.0° |
| H11 | C11 | C35 | H35 | 165.4° | 175.1° |
| H11 | C11 | C35 | H35A | 74.5° | 64.9° |
| C36 | C35 | H35 | H35A | 119.9° | 120.0° |
| C35 | C36 | O7 | O6 | 179.9° | 179.9° |
| C35 | C36 | O6 | HO6 | 179.9° | 180.0° |
| H35 | C35 | C36 | O7 | 166.6° | 120.0° |
| H35 | C35 | C36 | O6 | 13.5° | 59.9° |
| H35A | C35 | C36 | O7 | 46.6° | 120.0° |
| H35A | C35 | C36 | O6 | 133.5° | 60.0° |
| O7 | C36 | O6 | HO6 | 0.0° | 0.0° |
