LIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.59Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.58Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C3 | sing | 1.53Å | 1.55Å | |
| C7 | S8 | sing | 1.81Å | 1.85Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | N40 | sing | 1.46Å | 1.41Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N12 | C13 | sing | 1.46Å | 1.46Å | |
| N12 | C11 | sing | 1.35Å | 1.34Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | C21 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | C20 | doub | 1.38Å | 1.48Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| C15 | C16 | sing | 1.38Å | 1.47Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.47Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.46Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | sing | 1.38Å | 1.45Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C21 | O21 | sing | 1.43Å | 1.40Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | N23 | sing | 1.47Å | 1.50Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | N23 | sing | 1.47Å | 1.47Å | |
| C24 | C25 | sing | 1.51Å | 1.57Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C26 | C25 | sing | 1.38Å | 1.48Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.47Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | sing | 1.39Å | 1.48Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.46Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13A | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H21A | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| S8 | O8B | doub | 1.42Å | 1.44Å | |
| S8 | O8A | doub | 1.42Å | 1.44Å | |
| S8 | C9 | sing | 1.81Å | 1.85Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C11 | O11 | doub | 1.21Å | 1.26Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.38Å | 1.46Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| N23 | HN23 | sing | 1.01Å | 1.00Å | |
| C25 | C30 | doub | 1.38Å | 1.46Å | Aromatic |
| C27 | O27 | sing | 1.36Å | 1.39Å | |
| O27 | C31 | sing | 1.43Å | 1.46Å | |
| C29 | C30 | sing | 1.38Å | 1.47Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| N40 | C41 | sing | 1.35Å | 1.39Å | |
| N40 | HN40 | sing | 0.97Å | 1.00Å | |
| C41 | O42 | doub | 1.21Å | 1.24Å | |
| C41 | O43 | sing | 1.35Å | 1.37Å | |
| O43 | C44 | sing | 1.45Å | 1.44Å | |
| C44 | C45 | sing | 1.51Å | 1.52Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | sing | 1.38Å | 1.45Å | Aromatic |
| C45 | C50 | doub | 1.38Å | 1.46Å | Aromatic |
| C46 | C47 | doub | 1.38Å | 1.45Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C47 | C48 | sing | 1.38Å | 1.45Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | doub | 1.38Å | 1.45Å | Aromatic |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C49 | C50 | sing | 1.38Å | 1.45Å | Aromatic |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| C50 | H50 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | H41 | 109.5° | 109.5° |
| C5 | C4 | H42 | 109.4° | 109.5° |
| C5 | C4 | H43 | 109.5° | 109.4° |
| C4 | C5 | C6 | 115.3° | 109.5° |
| C4 | C5 | H51 | 106.3° | 109.5° |
| C4 | C5 | H52 | 107.6° | 109.5° |
| H41 | C4 | H42 | 109.5° | 109.5° |
| H41 | C4 | H43 | 109.5° | 109.5° |
| H42 | C4 | H43 | 109.5° | 109.4° |
| C6 | C5 | H51 | 106.3° | 109.5° |
| C6 | C5 | H52 | 107.6° | 109.5° |
| C5 | C6 | C7 | 122.8° | 109.5° |
| C5 | C6 | H61 | 102.1° | 109.5° |
| C5 | C6 | H62 | 105.3° | 109.5° |
| H51 | C5 | H52 | 114.1° | 109.4° |
| C7 | C6 | H61 | 102.1° | 109.5° |
| C7 | C6 | H62 | 105.2° | 109.4° |
| C6 | C7 | C3 | 115.6° | 109.5° |
| C6 | C7 | S8 | 113.9° | 109.5° |
| C6 | C7 | H7 | 103.1° | 109.4° |
| H61 | C6 | H62 | 120.6° | 109.5° |
| C3 | C7 | S8 | 113.7° | 109.5° |
| C3 | C7 | H7 | 103.2° | 109.5° |
| C7 | C3 | C2 | 113.3° | 109.5° |
| C7 | C3 | H31 | 107.3° | 109.5° |
| C7 | C3 | H32 | 108.2° | 109.4° |
| S8 | C7 | H7 | 105.5° | 109.5° |
| C7 | S8 | O8B | 106.1° | 109.0° |
| C7 | S8 | O8A | 106.3° | 109.0° |
| C7 | S8 | C9 | 113.3° | 99.4° |
| C9 | C10 | C11 | 108.5° | 109.5° |
| C9 | C10 | N40 | 105.9° | 109.5° |
| C9 | C10 | H10 | 115.4° | 109.5° |
| C10 | C9 | S8 | 114.9° | 109.5° |
| C10 | C9 | H91 | 106.5° | 109.5° |
| C10 | C9 | H92 | 107.7° | 109.5° |
| C11 | C10 | N40 | 116.9° | 109.4° |
| C11 | C10 | H10 | 104.0° | 109.5° |
| C10 | C11 | N12 | 119.6° | 120.0° |
| C10 | C11 | O11 | 115.4° | 120.0° |
| N40 | C10 | H10 | 106.6° | 109.5° |
| C10 | N40 | C41 | 125.3° | 119.9° |
| C10 | N40 | HN40 | 117.4° | 120.1° |
| C13 | N12 | C11 | 130.2° | 120.0° |
| C13 | N12 | HN12 | 114.9° | 120.0° |
| N12 | C13 | C21 | 111.6° | 109.5° |
| N12 | C13 | C14 | 104.3° | 109.5° |
| N12 | C13 | H13 | 112.5° | 109.5° |
| C11 | N12 | HN12 | 114.9° | 120.0° |
| N12 | C11 | O11 | 125.0° | 120.0° |
| C21 | C13 | C14 | 112.4° | 109.4° |
| C21 | C13 | H13 | 104.5° | 109.4° |
| C13 | C21 | C22 | 111.7° | 109.5° |
| C13 | C21 | O21 | 111.0° | 109.5° |
| C13 | C21 | H21 | 105.5° | 109.4° |
| C14 | C13 | H13 | 111.8° | 109.5° |
| C13 | C14 | C15 | 115.3° | 109.4° |
| C13 | C14 | H141 | 106.2° | 109.4° |
| C13 | C14 | H142 | 107.6° | 109.5° |
| C20 | C15 | C14 | 121.3° | 120.0° |
| C20 | C15 | C16 | 118.3° | 120.0° |
| C15 | C20 | C19 | 121.0° | 120.0° |
| C15 | C20 | H20 | 119.5° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C15 | C14 | H141 | 106.3° | 109.5° |
| C15 | C14 | H142 | 107.6° | 109.5° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C19 | C20 | H20 | 119.5° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C22 | C21 | O21 | 104.8° | 109.5° |
| C22 | C21 | H21 | 111.7° | 109.5° |
| C21 | C22 | N23 | 110.4° | 109.5° |
| C21 | C22 | H221 | 108.9° | 109.5° |
| C21 | C22 | H222 | 109.2° | 109.4° |
| O21 | C21 | H21 | 112.3° | 109.4° |
| C21 | O21 | HO21 | 109.5° | 106.8° |
| N23 | C22 | H221 | 108.9° | 109.5° |
| N23 | C22 | H222 | 109.2° | 109.5° |
| C22 | N23 | C24 | 113.4° | 106.7° |
| C22 | N23 | HN23 | 108.2° | 106.7° |
| H221 | C22 | H222 | 110.2° | 109.4° |
| N23 | C24 | C25 | 105.9° | 109.5° |
| N23 | C24 | H241 | 111.4° | 109.5° |
| N23 | C24 | H242 | 110.6° | 109.5° |
| C24 | N23 | HN23 | 108.2° | 106.7° |
| C25 | C24 | H241 | 111.4° | 109.5° |
| C25 | C24 | H242 | 110.7° | 109.4° |
| C24 | C25 | C26 | 121.6° | 120.0° |
| C24 | C25 | C30 | 120.8° | 120.0° |
| H241 | C24 | H242 | 106.8° | 109.4° |
| C25 | C26 | C27 | 123.3° | 120.0° |
| C25 | C26 | H26 | 118.4° | 120.0° |
| C26 | C25 | C30 | 117.6° | 120.1° |
| C27 | C26 | H26 | 118.4° | 120.0° |
| C26 | C27 | C28 | 117.7° | 119.9° |
| C26 | C27 | O27 | 115.9° | 120.0° |
| C27 | C28 | C29 | 119.9° | 120.0° |
| C27 | C28 | H28 | 120.1° | 120.0° |
| C28 | C27 | O27 | 126.5° | 120.1° |
| C29 | C28 | H28 | 120.0° | 120.1° |
| C28 | C29 | C30 | 120.9° | 120.1° |
| C28 | C29 | H29 | 119.5° | 120.0° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C2 | C1 | H13A | 109.5° | 109.5° |
| C1 | C2 | C3 | 110.8° | 109.5° |
| C1 | C2 | H21A | 108.8° | 109.5° |
| C1 | C2 | H22 | 109.0° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13A | 109.5° | 109.5° |
| H12 | C1 | H13A | 109.5° | 109.4° |
| C3 | C2 | H21A | 108.7° | 109.4° |
| C3 | C2 | H22 | 109.1° | 109.5° |
| C2 | C3 | H31 | 107.4° | 109.4° |
| C2 | C3 | H32 | 108.2° | 109.5° |
| H21A | C2 | H22 | 110.5° | 109.5° |
| H31 | C3 | H32 | 112.5° | 109.5° |
| O8B | S8 | O8A | 113.7° | 119.6° |
| O8B | S8 | C9 | 108.0° | 109.0° |
| O8A | S8 | C9 | 109.5° | 109.0° |
| S8 | C9 | H91 | 106.5° | 109.5° |
| S8 | C9 | H92 | 107.7° | 109.5° |
| H91 | C9 | H92 | 113.8° | 109.4° |
| H141 | C14 | H142 | 114.1° | 109.5° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C25 | C30 | C29 | 120.6° | 120.1° |
| C25 | C30 | H30 | 119.7° | 119.9° |
| C27 | O27 | C31 | 124.1° | 106.8° |
| O27 | C31 | H311 | 109.4° | 109.4° |
| O27 | C31 | H312 | 109.5° | 109.5° |
| O27 | C31 | H313 | 109.5° | 109.5° |
| C30 | C29 | H29 | 119.5° | 119.9° |
| C29 | C30 | H30 | 119.7° | 120.0° |
| H311 | C31 | H312 | 109.5° | 109.4° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.4° | 109.5° |
| C41 | N40 | HN40 | 117.4° | 120.0° |
| N40 | C41 | O42 | 122.5° | 120.1° |
| N40 | C41 | O43 | 112.4° | 120.0° |
| O42 | C41 | O43 | 125.1° | 120.0° |
| C41 | O43 | C44 | 122.3° | 120.0° |
| O43 | C44 | C45 | 111.5° | 109.5° |
| O43 | C44 | H441 | 108.4° | 109.5° |
| O43 | C44 | H442 | 108.8° | 109.4° |
| C45 | C44 | H441 | 108.3° | 109.5° |
| C45 | C44 | H442 | 108.8° | 109.5° |
| C44 | C45 | C46 | 119.9° | 120.0° |
| C44 | C45 | C50 | 121.4° | 120.0° |
| H441 | C44 | H442 | 111.1° | 109.5° |
| C46 | C45 | C50 | 118.7° | 120.0° |
| C45 | C46 | C47 | 121.0° | 120.0° |
| C45 | C46 | H46 | 119.5° | 120.0° |
| C45 | C50 | C49 | 119.9° | 120.0° |
| C45 | C50 | H50 | 120.0° | 120.0° |
| C47 | C46 | H46 | 119.5° | 120.0° |
| C46 | C47 | C48 | 120.2° | 120.0° |
| C46 | C47 | H47 | 119.9° | 120.0° |
| C48 | C47 | H47 | 119.9° | 120.0° |
| C47 | C48 | C49 | 119.5° | 120.0° |
| C47 | C48 | H48 | 120.3° | 119.9° |
| C49 | C48 | H48 | 120.3° | 120.0° |
| C48 | C49 | C50 | 120.7° | 120.0° |
| C48 | C49 | H49 | 119.6° | 120.0° |
| C50 | C49 | H49 | 119.6° | 120.0° |
| C49 | C50 | H50 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | H41 | H42 | 120.0° | 120.1° |
| C5 | C4 | H41 | H43 | 120.0° | 120.0° |
| C5 | C4 | H42 | H43 | 120.0° | 119.9° |
| C4 | C5 | C6 | H51 | 117.4° | 120.0° |
| C4 | C5 | C6 | H52 | 120.0° | 120.0° |
| C4 | C5 | H51 | H52 | 118.4° | 120.0° |
| C4 | C5 | C6 | C7 | 171.0° | 174.5° |
| C4 | C5 | C6 | H61 | 57.8° | 54.5° |
| C4 | C5 | C6 | H62 | 69.0° | 65.5° |
| H41 | C4 | H42 | H43 | 120.0° | 120.0° |
| H41 | C4 | C5 | C6 | 47.0° | 180.0° |
| H41 | C4 | C5 | H51 | 164.4° | 60.0° |
| H41 | C4 | C5 | H52 | 73.0° | 59.9° |
| H42 | C4 | C5 | C6 | 167.0° | 60.0° |
| H42 | C4 | C5 | H51 | 75.6° | 60.1° |
| H42 | C4 | C5 | H52 | 47.0° | 180.0° |
| H43 | C4 | C5 | C6 | 73.0° | 60.0° |
| H43 | C4 | C5 | H51 | 44.4° | 180.0° |
| H43 | C4 | C5 | H52 | 167.0° | 60.1° |
| C6 | C5 | H51 | H52 | 118.4° | 120.0° |
| C5 | C6 | C7 | H61 | 113.2° | 120.0° |
| C5 | C6 | C7 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H62 | 116.1° | 120.0° |
| C5 | C6 | C7 | C3 | 70.2° | 173.3° |
| C5 | C6 | C7 | S8 | 64.1° | 66.7° |
| C5 | C6 | C7 | H7 | 177.9° | 53.3° |
| H51 | C5 | C6 | C7 | 71.6° | 65.4° |
| H51 | C5 | C6 | H61 | 175.2° | 174.5° |
| H51 | C5 | C6 | H62 | 48.4° | 54.5° |
| H52 | C5 | C6 | C7 | 51.0° | 54.5° |
| H52 | C5 | C6 | H61 | 62.2° | 65.5° |
| H52 | C5 | C6 | H62 | 171.0° | 174.4° |
| C7 | C6 | H61 | H62 | 116.1° | 120.0° |
| C6 | C7 | C3 | S8 | 134.5° | 120.0° |
| C6 | C7 | C3 | H7 | 111.7° | 120.0° |
| C6 | C7 | S8 | H7 | 112.3° | 120.0° |
| C6 | C7 | C3 | C2 | 126.7° | 171.4° |
| C6 | C7 | C3 | H31 | 8.4° | 51.4° |
| C6 | C7 | C3 | H32 | 113.2° | 68.6° |
| C6 | C7 | S8 | O8B | 113.5° | 175.2° |
| C6 | C7 | S8 | O8A | 7.8° | 52.6° |
| C6 | C7 | S8 | C9 | 128.1° | 61.3° |
| H61 | C6 | C7 | C3 | 176.6° | 53.3° |
| H61 | C6 | C7 | S8 | 49.1° | 173.3° |
| H61 | C6 | C7 | H7 | 64.7° | 66.7° |
| H62 | C6 | C7 | C3 | 49.8° | 66.7° |
| H62 | C6 | C7 | S8 | 175.8° | 53.3° |
| H62 | C6 | C7 | H7 | 62.1° | 173.3° |
| C3 | C7 | S8 | H7 | 112.4° | 120.0° |
| C7 | C3 | C2 | C1 | 176.8° | 174.3° |
| C7 | C3 | C2 | H31 | 118.3° | 120.0° |
| C7 | C3 | C2 | H32 | 120.0° | 120.0° |
| C7 | C3 | C2 | H21A | 57.3° | 65.7° |
| C7 | C3 | C2 | H22 | 63.2° | 54.3° |
| C7 | C3 | H31 | H32 | 118.9° | 120.0° |
| C3 | C7 | S8 | O8B | 111.2° | 55.2° |
| C3 | C7 | S8 | O8A | 127.5° | 172.6° |
| C3 | C7 | S8 | C9 | 7.1° | 58.7° |
| C7 | S8 | C9 | C10 | 175.9° | 180.0° |
| S8 | C7 | C3 | C2 | 98.8° | 68.6° |
| S8 | C7 | C3 | H31 | 142.9° | 171.5° |
| S8 | C7 | C3 | H32 | 21.2° | 51.4° |
| C7 | S8 | O8B | O8A | 116.4° | 126.3° |
| C7 | S8 | O8B | C9 | 121.8° | 107.5° |
| C7 | S8 | O8A | C9 | 122.8° | 107.5° |
| C7 | S8 | C9 | H91 | 66.5° | 59.9° |
| C7 | S8 | C9 | H92 | 55.9° | 60.0° |
| H7 | C7 | C3 | C2 | 15.0° | 51.4° |
| H7 | C7 | C3 | H31 | 103.3° | 68.5° |
| H7 | C7 | C3 | H32 | 135.0° | 171.4° |
| H7 | C7 | S8 | O8B | 1.2° | 64.8° |
| H7 | C7 | S8 | O8A | 120.1° | 67.3° |
| H7 | C7 | S8 | C9 | 119.6° | 178.7° |
| C9 | C10 | C11 | N40 | 119.6° | 120.0° |
| C9 | C10 | C11 | H10 | 123.3° | 120.0° |
| C9 | C10 | N40 | H10 | 123.4° | 120.0° |
| C9 | C10 | C11 | N12 | 60.2° | 60.0° |
| C10 | C9 | S8 | O8B | 58.6° | 66.1° |
| C10 | C9 | S8 | O8A | 65.6° | 66.0° |
| C10 | C9 | S8 | H91 | 117.6° | 120.1° |
| C10 | C9 | S8 | H92 | 120.0° | 120.0° |
| C10 | C9 | H91 | H92 | 118.5° | 120.0° |
| C9 | C10 | C11 | O11 | 119.6° | 120.0° |
| C9 | C10 | N40 | C41 | 108.5° | 85.0° |
| C9 | C10 | N40 | HN40 | 71.5° | 95.0° |
| C11 | C10 | N40 | H10 | 115.7° | 120.0° |
| C10 | C11 | N12 | C13 | 179.2° | 180.0° |
| C10 | C11 | N12 | O11 | 179.7° | 180.0° |
| C10 | C11 | N12 | HN12 | 0.8° | 0.0° |
| C11 | C10 | C9 | S8 | 178.7° | 175.0° |
| C11 | C10 | C9 | H91 | 61.1° | 65.0° |
| C11 | C10 | C9 | H92 | 61.3° | 55.0° |
| C11 | C10 | N40 | C41 | 130.6° | 155.0° |
| C11 | C10 | N40 | HN40 | 49.4° | 25.0° |
| N40 | C10 | C11 | N12 | 179.8° | 180.0° |
| N40 | C10 | C9 | S8 | 52.5° | 65.0° |
| N40 | C10 | C9 | H91 | 65.1° | 55.0° |
| N40 | C10 | C9 | H92 | 172.5° | 174.9° |
| N40 | C10 | C11 | O11 | 0.0° | 0.0° |
| C10 | N40 | C41 | HN40 | 180.0° | 180.0° |
| C10 | N40 | C41 | O42 | 0.2° | 0.0° |
| C10 | N40 | C41 | O43 | 179.4° | 180.0° |
| H10 | C10 | C11 | N12 | 63.1° | 60.0° |
| H10 | C10 | C9 | S8 | 65.2° | 55.0° |
| H10 | C10 | C9 | H91 | 177.2° | 175.0° |
| H10 | C10 | C9 | H92 | 54.8° | 65.0° |
| H10 | C10 | C11 | O11 | 117.2° | 120.0° |
| H10 | C10 | N40 | C41 | 14.9° | 35.0° |
| H10 | C10 | N40 | HN40 | 165.1° | 145.0° |
| C13 | N12 | C11 | HN12 | 180.0° | 180.0° |
| N12 | C13 | C21 | C14 | 116.7° | 120.0° |
| N12 | C13 | C21 | H13 | 121.9° | 120.0° |
| N12 | C13 | C14 | H13 | 121.8° | 120.0° |
| N12 | C13 | C14 | C15 | 58.5° | 65.0° |
| N12 | C13 | C21 | C22 | 65.1° | 175.0° |
| N12 | C13 | C21 | O21 | 178.4° | 65.0° |
| N12 | C13 | C21 | H21 | 56.4° | 54.9° |
| C13 | N12 | C11 | O11 | 0.6° | 0.0° |
| N12 | C13 | C14 | H141 | 175.8° | 55.0° |
| N12 | C13 | C14 | H142 | 61.6° | 175.0° |
| C11 | N12 | C13 | C21 | 110.2° | 155.0° |
| C11 | N12 | C13 | C14 | 128.3° | 85.0° |
| C11 | N12 | C13 | H13 | 6.9° | 35.0° |
| HN12 | N12 | C13 | C21 | 69.8° | 25.0° |
| HN12 | N12 | C13 | C14 | 51.7° | 95.0° |
| HN12 | N12 | C13 | H13 | 173.1° | 145.0° |
| HN12 | N12 | C11 | O11 | 179.4° | 180.0° |
| C21 | C13 | C14 | H13 | 117.2° | 119.9° |
| C21 | C13 | C14 | C15 | 179.5° | 175.0° |
| C13 | C21 | C22 | O21 | 120.3° | 120.0° |
| C13 | C21 | C22 | H21 | 117.8° | 120.0° |
| C13 | C21 | O21 | H21 | 117.8° | 119.9° |
| C13 | C21 | C22 | N23 | 178.2° | 175.0° |
| C13 | C21 | C22 | H221 | 58.6° | 54.9° |
| C13 | C21 | C22 | H222 | 61.8° | 65.0° |
| C21 | C13 | C14 | H141 | 63.1° | 65.1° |
| C21 | C13 | C14 | H142 | 59.4° | 54.9° |
| C13 | C21 | O21 | HO21 | 119.6° | 60.0° |
| C13 | C14 | C15 | C20 | 33.1° | 90.0° |
| C13 | C14 | C15 | H141 | 117.4° | 119.9° |
| C13 | C14 | C15 | H142 | 120.0° | 120.1° |
| C13 | C14 | C15 | C16 | 146.4° | 90.3° |
| C14 | C13 | C21 | C22 | 178.2° | 65.0° |
| C14 | C13 | C21 | O21 | 61.6° | 55.1° |
| C14 | C13 | C21 | H21 | 60.3° | 175.0° |
| C13 | C14 | H141 | H142 | 118.3° | 120.0° |
| H13 | C13 | C14 | C15 | 63.4° | 55.1° |
| H13 | C13 | C21 | C22 | 56.8° | 55.0° |
| H13 | C13 | C21 | O21 | 59.8° | 175.0° |
| H13 | C13 | C21 | H21 | 178.3° | 65.1° |
| H13 | C13 | C14 | H141 | 54.0° | 175.0° |
| H13 | C13 | C14 | H142 | 176.6° | 65.0° |
| C20 | C15 | C14 | C16 | 179.5° | 179.7° |
| C20 | C15 | C16 | C17 | 0.0° | 0.5° |
| C15 | C20 | C19 | H20 | 180.0° | 179.9° |
| C20 | C15 | C14 | H141 | 84.2° | 29.9° |
| C20 | C15 | C14 | H142 | 153.1° | 149.9° |
| C20 | C15 | C16 | H16 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C15 | C20 | C19 | H19 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 179.5° | 179.8° |
| C14 | C15 | C20 | C19 | 179.5° | 180.0° |
| C14 | C15 | C20 | H20 | 0.6° | 0.1° |
| C15 | C14 | H141 | H142 | 118.4° | 120.0° |
| C14 | C15 | C16 | H16 | 0.5° | 0.3° |
| C15 | C16 | C17 | H16 | 180.0° | 179.5° |
| C15 | C16 | C17 | C18 | 0.1° | 0.4° |
| C15 | C16 | C17 | H17 | 179.9° | 179.7° |
| C16 | C15 | C20 | C19 | 0.1° | 0.3° |
| C16 | C15 | C20 | H20 | 179.9° | 179.8° |
| C16 | C15 | C14 | H141 | 96.2° | 149.8° |
| C16 | C15 | C14 | H142 | 26.4° | 29.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.2° |
| C16 | C17 | C18 | H18 | 179.9° | 179.8° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| H17 | C17 | C16 | H16 | 0.0° | 0.2° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| H20 | C20 | C19 | C18 | 179.9° | 180.0° |
| H20 | C20 | C19 | H19 | 0.1° | 0.0° |
| C22 | C21 | O21 | H21 | 121.4° | 120.0° |
| C21 | C22 | N23 | H221 | 119.6° | 120.0° |
| C21 | C22 | N23 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 119.7° | 119.9° |
| C21 | C22 | N23 | C24 | 176.2° | 180.0° |
| C22 | C21 | O21 | HO21 | 1.1° | 60.1° |
| C21 | C22 | N23 | HN23 | 56.3° | 66.2° |
| O21 | C21 | C22 | N23 | 57.8° | 65.0° |
| O21 | C21 | C22 | H221 | 61.8° | 175.0° |
| O21 | C21 | C22 | H222 | 177.9° | 55.0° |
| H21 | C21 | C22 | N23 | 64.0° | 55.0° |
| H21 | C21 | C22 | H221 | 176.4° | 65.1° |
| H21 | C21 | C22 | H222 | 56.0° | 175.0° |
| H21 | C21 | O21 | HO21 | 122.5° | 179.9° |
| N23 | C22 | H221 | H222 | 119.7° | 120.0° |
| C22 | N23 | C24 | HN23 | 120.0° | 113.7° |
| C22 | N23 | C24 | C25 | 62.3° | 180.0° |
| C22 | N23 | C24 | H241 | 59.0° | 60.0° |
| C22 | N23 | C24 | H242 | 177.7° | 60.0° |
| H221 | C22 | N23 | C24 | 56.6° | 60.0° |
| H221 | C22 | N23 | HN23 | 63.3° | 173.7° |
| H222 | C22 | N23 | C24 | 63.8° | 60.0° |
| H222 | C22 | N23 | HN23 | 176.3° | 53.8° |
| N23 | C24 | C25 | H241 | 121.4° | 120.0° |
| N23 | C24 | C25 | H242 | 120.0° | 120.0° |
| N23 | C24 | H241 | H242 | 120.9° | 120.1° |
| N23 | C24 | C25 | C26 | 42.4° | 90.3° |
| N23 | C24 | C25 | C30 | 136.7° | 90.0° |
| C25 | C24 | H241 | H242 | 121.0° | 119.9° |
| C24 | C25 | C26 | C30 | 179.2° | 179.7° |
| C24 | C25 | C26 | C27 | 179.1° | 179.8° |
| C24 | C25 | C26 | H26 | 0.9° | 0.2° |
| C25 | C24 | N23 | HN23 | 57.7° | 66.2° |
| C24 | C25 | C30 | C29 | 179.2° | 180.0° |
| C24 | C25 | C30 | H30 | 0.8° | 0.0° |
| H241 | C24 | C25 | C26 | 163.8° | 149.7° |
| H241 | C24 | N23 | HN23 | 179.0° | 173.8° |
| H241 | C24 | C25 | C30 | 15.4° | 30.0° |
| H242 | C24 | C25 | C26 | 77.5° | 29.8° |
| H242 | C24 | N23 | HN23 | 62.3° | 53.7° |
| H242 | C24 | C25 | C30 | 103.3° | 150.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.6° |
| C25 | C26 | C27 | C28 | 0.0° | 0.5° |
| C25 | C26 | C27 | O27 | 179.7° | 179.8° |
| C26 | C25 | C30 | C29 | 0.0° | 0.3° |
| C26 | C25 | C30 | H30 | 180.0° | 179.8° |
| C26 | C27 | C28 | O27 | 179.7° | 179.7° |
| C26 | C27 | C28 | C29 | 0.1° | 0.2° |
| C26 | C27 | C28 | H28 | 179.9° | 179.8° |
| C27 | C26 | C25 | C30 | 0.1° | 0.5° |
| C26 | C27 | O27 | C31 | 167.1° | 179.8° |
| H26 | C26 | C27 | C28 | 180.0° | 179.9° |
| H26 | C26 | C25 | C30 | 179.9° | 179.9° |
| H26 | C26 | C27 | O27 | 0.3° | 0.2° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C28 | C27 | O27 | C31 | 13.2° | 0.0° |
| C27 | C28 | C29 | C30 | 0.2° | 0.0° |
| C27 | C28 | C29 | H29 | 179.8° | 180.0° |
| C28 | C29 | C30 | C25 | 0.1° | 0.0° |
| C29 | C28 | C27 | O27 | 179.8° | 180.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | H30 | 179.9° | 180.0° |
| H28 | C28 | C27 | O27 | 0.2° | 0.1° |
| H28 | C28 | C29 | C30 | 179.8° | 180.0° |
| H28 | C28 | C29 | H29 | 0.2° | 0.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13A | 120.0° | 120.0° |
| C2 | C1 | H12 | H13A | 120.0° | 120.0° |
| C1 | C2 | C3 | H21A | 119.5° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 120.0° |
| C1 | C2 | H21A | H22 | 119.6° | 120.0° |
| C1 | C2 | C3 | H31 | 58.5° | 54.3° |
| C1 | C2 | C3 | H32 | 63.2° | 65.7° |
| H11 | C1 | H12 | H13A | 120.0° | 120.0° |
| H11 | C1 | C2 | C3 | 33.4° | 60.0° |
| H11 | C1 | C2 | H21A | 86.1° | 60.0° |
| H11 | C1 | C2 | H22 | 153.4° | 180.0° |
| H12 | C1 | C2 | C3 | 86.6° | 180.0° |
| H12 | C1 | C2 | H21A | 153.9° | 60.0° |
| H12 | C1 | C2 | H22 | 33.4° | 60.0° |
| H13A | C1 | C2 | C3 | 153.4° | 60.0° |
| H13A | C1 | C2 | H21A | 33.9° | NaN° |
| H13A | C1 | C2 | H22 | 86.6° | 60.0° |
| C3 | C2 | H21A | H22 | 119.6° | 120.0° |
| C2 | C3 | H31 | H32 | 119.0° | 120.0° |
| H21A | C2 | C3 | H31 | 61.0° | 174.3° |
| H21A | C2 | C3 | H32 | 177.3° | 54.2° |
| H22 | C2 | C3 | H31 | 178.5° | 65.7° |
| H22 | C2 | C3 | H32 | 56.8° | 174.2° |
| O8B | S8 | O8A | C9 | 120.9° | 126.2° |
| O8B | S8 | C9 | H91 | 176.2° | 54.0° |
| O8B | S8 | C9 | H92 | 61.4° | 173.9° |
| O8A | S8 | C9 | H91 | 52.0° | 173.9° |
| O8A | S8 | C9 | H92 | 174.4° | 54.0° |
| S8 | C9 | H91 | H92 | 118.5° | 120.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
| C25 | C30 | C29 | H30 | 180.0° | 179.9° |
| C25 | C30 | C29 | H29 | 179.9° | 179.9° |
| C27 | O27 | C31 | H311 | 34.0° | 179.9° |
| C27 | O27 | C31 | H312 | 86.0° | 60.0° |
| C27 | O27 | C31 | H313 | 154.0° | 60.0° |
| O27 | C31 | H311 | H312 | 120.0° | 120.0° |
| O27 | C31 | H311 | H313 | 120.0° | 120.0° |
| O27 | C31 | H312 | H313 | 120.0° | 120.1° |
| H29 | C29 | C30 | H30 | 0.1° | 0.0° |
| H311 | C31 | H312 | H313 | 120.0° | 120.0° |
| N40 | C41 | O42 | O43 | 179.5° | 180.0° |
| N40 | C41 | O43 | C44 | 179.4° | 180.0° |
| HN40 | N40 | C41 | O42 | 179.8° | 180.0° |
| HN40 | N40 | C41 | O43 | 0.6° | 0.0° |
| O42 | C41 | O43 | C44 | 0.2° | 0.1° |
| C41 | O43 | C44 | C45 | 179.8° | 180.0° |
| C41 | O43 | C44 | H441 | 61.0° | 59.9° |
| C41 | O43 | C44 | H442 | 59.8° | 60.0° |
| O43 | C44 | C45 | H441 | 119.2° | 120.0° |
| O43 | C44 | C45 | H442 | 120.0° | 119.9° |
| O43 | C44 | H441 | H442 | 119.4° | 119.9° |
| O43 | C44 | C45 | C46 | 122.1° | 90.3° |
| O43 | C44 | C45 | C50 | 57.8° | 90.1° |
| C45 | C44 | H441 | H442 | 119.4° | 120.1° |
| C44 | C45 | C46 | C50 | 179.8° | 179.7° |
| C44 | C45 | C46 | C47 | 179.8° | 179.8° |
| C44 | C45 | C46 | H46 | 0.2° | 0.3° |
| C44 | C45 | C50 | C49 | 179.8° | 180.0° |
| C44 | C45 | C50 | H50 | 0.2° | 0.1° |
| H441 | C44 | C45 | C46 | 118.8° | 149.7° |
| H441 | C44 | C45 | C50 | 61.4° | 29.9° |
| H442 | C44 | C45 | C46 | 2.1° | 29.7° |
| H442 | C44 | C45 | C50 | 177.7° | 150.0° |
| C45 | C46 | C47 | H46 | 180.0° | 179.5° |
| C45 | C46 | C47 | C48 | 0.1° | 0.4° |
| C45 | C46 | C47 | H47 | 179.9° | 179.7° |
| C46 | C45 | C50 | C49 | 0.1° | 0.3° |
| C46 | C45 | C50 | H50 | 179.9° | 179.8° |
| C50 | C45 | C46 | C47 | 0.1° | 0.5° |
| C50 | C45 | C46 | H46 | 180.0° | 180.0° |
| C45 | C50 | C49 | C48 | 0.1° | 0.0° |
| C45 | C50 | C49 | H50 | 180.0° | 179.9° |
| C45 | C50 | C49 | H49 | 179.9° | 179.9° |
| C46 | C47 | C48 | H47 | 180.0° | 179.9° |
| C46 | C47 | C48 | C49 | 0.3° | 0.1° |
| C46 | C47 | C48 | H48 | 179.7° | 179.8° |
| H46 | C46 | C47 | C48 | 179.8° | 180.0° |
| H46 | C46 | C47 | H47 | 0.1° | 0.2° |
| C47 | C48 | C49 | H48 | 180.0° | 180.0° |
| C47 | C48 | C49 | C50 | 0.3° | 0.1° |
| C47 | C48 | C49 | H49 | 179.7° | 180.0° |
| H47 | C47 | C48 | C49 | 179.7° | 180.0° |
| H47 | C47 | C48 | H48 | 0.3° | 0.0° |
| C48 | C49 | C50 | H49 | 180.0° | 179.9° |
| C48 | C49 | C50 | H50 | 179.9° | 179.9° |
| H48 | C48 | C49 | C50 | 179.7° | 180.0° |
| H48 | C48 | C49 | H49 | 0.3° | 0.0° |
| H49 | C49 | C50 | H50 | 0.1° | 0.0° |
