KXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.55Å | |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| N1 | C5 | sing | 1.46Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.31Å | |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| O4 | C26 | doub | 1.21Å | 1.19Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C28 | C27 | sing | 1.53Å | 1.57Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C26 | N5 | sing | 1.35Å | 1.49Å | |
| C26 | C27 | sing | 1.51Å | 1.55Å | |
| N5 | C | sing | 1.46Å | 1.43Å | |
| C2 | C | sing | 1.53Å | 1.55Å | |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C1 | N | sing | 1.35Å | 1.44Å | |
| C1 | O | doub | 1.21Å | 1.17Å | |
| N | C20 | sing | 1.40Å | 1.46Å | |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.08Å | 1.08Å | |
| C22 | H35 | sing | 1.08Å | 1.08Å | |
| C23 | H36 | sing | 1.08Å | 1.08Å | |
| C24 | H37 | sing | 1.08Å | 1.08Å | |
| C25 | H38 | sing | 1.08Å | 1.08Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H42 | sing | 1.09Å | 1.10Å | |
| C7 | H44 | sing | 1.09Å | 1.10Å | |
| C7 | H45 | sing | 1.09Å | 1.10Å | |
| C8 | H46 | sing | 1.09Å | 1.10Å | |
| C8 | H47 | sing | 1.09Å | 1.10Å | |
| C9 | H48 | sing | 1.09Å | 1.10Å | |
| C9 | H49 | sing | 1.09Å | 1.10Å | |
| N1 | H50 | sing | 0.97Å | 1.00Å | |
| N5 | H52 | sing | 0.97Å | 1.00Å | |
| C28 | O1 | sing | 1.43Å | 50.74Å | |
| O1 | C30 | sing | 1.43Å | 0.00Å | |
| C30 | C31 | sing | 1.53Å | 0.00Å | |
| C6 | S1 | doub | 1.60Å | 44.22Å | |
| C31 | O2 | sing | 1.43Å | 0.00Å | |
| C30 | H9 | sing | 1.09Å | 0.00Å | |
| C30 | H10 | sing | 1.09Å | 0.00Å | |
| C31 | H43 | sing | 1.09Å | 0.00Å | |
| C31 | H51 | sing | 1.09Å | 0.00Å | |
| O2 | H53 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 112.2° | 109.5° |
| C19 | C18 | H29 | 108.8° | 109.5° |
| C19 | C18 | H30 | 108.8° | 109.4° |
| C18 | C19 | H31 | 109.5° | 109.5° |
| C18 | C19 | H32 | 109.5° | 109.5° |
| C18 | C19 | H33 | 109.5° | 109.6° |
| C18 | C17 | C16 | 112.9° | 109.5° |
| C18 | C17 | H27 | 108.6° | 109.5° |
| C18 | C17 | H28 | 108.6° | 109.5° |
| C17 | C18 | H29 | 108.8° | 109.5° |
| C17 | C18 | H30 | 108.8° | 109.5° |
| C17 | C16 | C15 | 112.2° | 109.5° |
| C17 | C16 | H25 | 108.8° | 109.5° |
| C17 | C16 | H26 | 108.8° | 109.5° |
| C16 | C17 | H27 | 108.6° | 109.5° |
| C16 | C17 | H28 | 108.6° | 109.4° |
| C16 | C15 | C14 | 113.0° | 109.5° |
| C16 | C15 | H23 | 108.6° | 109.4° |
| C16 | C15 | H24 | 108.6° | 109.5° |
| C15 | C16 | H25 | 108.8° | 109.4° |
| C15 | C16 | H26 | 108.8° | 109.4° |
| C15 | C14 | C13 | 109.8° | 109.5° |
| C15 | C14 | H21 | 109.4° | 109.5° |
| C15 | C14 | H22 | 109.4° | 109.4° |
| C14 | C15 | H23 | 108.6° | 109.5° |
| C14 | C15 | H24 | 108.6° | 109.5° |
| C14 | C13 | C12 | 112.3° | 109.5° |
| C14 | C13 | H19 | 108.8° | 109.5° |
| C14 | C13 | H20 | 108.8° | 109.5° |
| C13 | C14 | H21 | 109.4° | 109.5° |
| C13 | C14 | H22 | 109.4° | 109.5° |
| C13 | C12 | C11 | 110.9° | 109.4° |
| C13 | C12 | H17 | 109.1° | 109.4° |
| C13 | C12 | H18 | 109.1° | 109.5° |
| C12 | C13 | H19 | 108.8° | 109.4° |
| C12 | C13 | H20 | 108.8° | 109.5° |
| C9 | C10 | C11 | 110.9° | 109.4° |
| C10 | C9 | C8 | 116.1° | 109.4° |
| C9 | C10 | H13 | 109.1° | 109.5° |
| C9 | C10 | H14 | 109.1° | 109.5° |
| C10 | C9 | H48 | 107.8° | 109.5° |
| C10 | C9 | H49 | 107.8° | 109.5° |
| C10 | C11 | C12 | 111.0° | 109.5° |
| C11 | C10 | H13 | 109.1° | 109.5° |
| C11 | C10 | H14 | 109.1° | 109.4° |
| C10 | C11 | H15 | 109.1° | 109.4° |
| C10 | C11 | H16 | 109.1° | 109.5° |
| C12 | C11 | H15 | 109.1° | 109.5° |
| C12 | C11 | H16 | 109.1° | 109.5° |
| C11 | C12 | H17 | 109.1° | 109.5° |
| C11 | C12 | H18 | 109.1° | 109.5° |
| C6 | N1 | C5 | 114.8° | 120.0° |
| N1 | C6 | C7 | 110.8° | 120.1° |
| C6 | N1 | H50 | 122.6° | 120.0° |
| N1 | C6 | S1 | 120.1° | 120.0° |
| N1 | C5 | C4 | 108.7° | 109.5° |
| N1 | C5 | H7 | 109.7° | 109.5° |
| N1 | C5 | H8 | 109.7° | 109.5° |
| C5 | N1 | H50 | 122.6° | 120.0° |
| C9 | C8 | C7 | 114.9° | 109.5° |
| C9 | C8 | H46 | 108.1° | 109.4° |
| C9 | C8 | H47 | 108.1° | 109.5° |
| C8 | C9 | H48 | 107.8° | 109.5° |
| C8 | C9 | H49 | 107.8° | 109.4° |
| C8 | C7 | C6 | 112.6° | 109.5° |
| C8 | C7 | H44 | 108.7° | 109.5° |
| C8 | C7 | H45 | 108.7° | 109.5° |
| C7 | C8 | H46 | 108.1° | 109.5° |
| C7 | C8 | H47 | 108.1° | 109.4° |
| C4 | C3 | C2 | 114.0° | 109.5° |
| C3 | C4 | C5 | 117.9° | 109.5° |
| C4 | C3 | H3 | 108.4° | 109.5° |
| C4 | C3 | H4 | 108.3° | 109.4° |
| C3 | C4 | H5 | 107.3° | 109.5° |
| C3 | C4 | H6 | 107.3° | 109.5° |
| C3 | C2 | C | 118.2° | 109.5° |
| C3 | C2 | H1 | 107.2° | 109.5° |
| C3 | C2 | H2 | 107.2° | 109.5° |
| C2 | C3 | H3 | 108.3° | 109.5° |
| C2 | C3 | H4 | 108.3° | 109.5° |
| O4 | C26 | N5 | 117.2° | 120.0° |
| O4 | C26 | C27 | 117.2° | 120.0° |
| C6 | C7 | H44 | 108.7° | 109.4° |
| C6 | C7 | H45 | 108.7° | 109.4° |
| C7 | C6 | S1 | 127.8° | 120.0° |
| C28 | C27 | C26 | 113.5° | 109.5° |
| C28 | C27 | H39 | 108.5° | 109.5° |
| C28 | C27 | H40 | 108.5° | 109.5° |
| C27 | C28 | H41 | 121.0° | 109.5° |
| C27 | C28 | H42 | 121.0° | 109.5° |
| C27 | C28 | O1 | 53.4° | 109.5° |
| C5 | C4 | H5 | 107.3° | 109.5° |
| C5 | C4 | H6 | 107.3° | 109.4° |
| C4 | C5 | H7 | 109.7° | 109.5° |
| C4 | C5 | H8 | 109.7° | 109.4° |
| N5 | C26 | C27 | 125.6° | 120.0° |
| C26 | N5 | C | 131.4° | 120.0° |
| C26 | N5 | H52 | 114.3° | 120.0° |
| C26 | C27 | H39 | 108.5° | 109.5° |
| C26 | C27 | H40 | 108.5° | 109.5° |
| N5 | C | C2 | 107.9° | 109.5° |
| N5 | C | C1 | 109.5° | 109.5° |
| N5 | C | H12 | 112.6° | 109.5° |
| C | N5 | H52 | 114.3° | 120.0° |
| C2 | C | C1 | 104.0° | 109.4° |
| C | C2 | H1 | 107.2° | 109.5° |
| C | C2 | H2 | 107.2° | 109.4° |
| C2 | C | H12 | 110.7° | 109.5° |
| C | C1 | N | 109.3° | 120.0° |
| C | C1 | O | 122.0° | 120.0° |
| C1 | C | H12 | 111.7° | 109.5° |
| N | C1 | O | 128.6° | 120.0° |
| C1 | N | C20 | 123.8° | 120.0° |
| C1 | N | H11 | 118.1° | 120.0° |
| N | C20 | C21 | 113.7° | 120.1° |
| N | C20 | C25 | 124.0° | 120.1° |
| C20 | N | H11 | 118.1° | 120.0° |
| C21 | C20 | C25 | 122.2° | 119.8° |
| C20 | C21 | C22 | 118.8° | 119.9° |
| C20 | C21 | H34 | 120.6° | 120.0° |
| C20 | C25 | C24 | 118.7° | 120.0° |
| C20 | C25 | H38 | 120.7° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.1° |
| C22 | C21 | H34 | 120.6° | 120.0° |
| C21 | C22 | H35 | 120.0° | 119.9° |
| C25 | C24 | C23 | 119.8° | 120.1° |
| C25 | C24 | H37 | 120.1° | 119.9° |
| C24 | C25 | H38 | 120.6° | 120.0° |
| C22 | C23 | C24 | 120.4° | 120.1° |
| C23 | C22 | H35 | 120.0° | 120.0° |
| C22 | C23 | H36 | 119.8° | 120.0° |
| C24 | C23 | H36 | 119.8° | 119.9° |
| C23 | C24 | H37 | 120.1° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.4° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.4° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.4° |
| H23 | C15 | H24 | 109.5° | 109.4° |
| H25 | C16 | H26 | 109.5° | 109.5° |
| H27 | C17 | H28 | 109.5° | 109.5° |
| H29 | C18 | H30 | 109.5° | 109.5° |
| H31 | C19 | H32 | 109.5° | 109.4° |
| H31 | C19 | H33 | 109.5° | 109.4° |
| H32 | C19 | H33 | 109.5° | 109.5° |
| H39 | C27 | H40 | 109.5° | 109.5° |
| H41 | C28 | H42 | 109.5° | 109.5° |
| H41 | C28 | O1 | 121.0° | 109.5° |
| H42 | C28 | O1 | 121.0° | 109.5° |
| H44 | C7 | H45 | 109.5° | 109.5° |
| H46 | C8 | H47 | 109.5° | 109.5° |
| H48 | C9 | H49 | 109.5° | 109.5° |
| C28 | O1 | C30 | 90.0° | 114.0° |
| O1 | C30 | C31 | 90.0° | 109.5° |
| O1 | C30 | H9 | 90.0° | 109.4° |
| O1 | C30 | H10 | 90.0° | 109.5° |
| C30 | C31 | O2 | 90.0° | 109.5° |
| C31 | C30 | H9 | 90.0° | 109.5° |
| C31 | C30 | H10 | 90.0° | 109.5° |
| C30 | C31 | H43 | 90.0° | 109.5° |
| C30 | C31 | H51 | 90.0° | 109.5° |
| O2 | C31 | H43 | 90.0° | 109.4° |
| O2 | C31 | H51 | 90.0° | 109.4° |
| C31 | O2 | H53 | 90.0° | 114.0° |
| H9 | C30 | H10 | 90.0° | 109.5° |
| H43 | C31 | H51 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H29 | 120.4° | 120.0° |
| C19 | C18 | C17 | H30 | 120.4° | 119.9° |
| C19 | C18 | C17 | C16 | 134.9° | 180.0° |
| C19 | C18 | C17 | H27 | 104.6° | 60.0° |
| C19 | C18 | C17 | H28 | 14.4° | 60.1° |
| C19 | C18 | H29 | H30 | 118.8° | 119.9° |
| C18 | C19 | H31 | H32 | 120.0° | 120.0° |
| C18 | C19 | H31 | H33 | 120.0° | 120.1° |
| C18 | C19 | H32 | H33 | 120.0° | 120.1° |
| C18 | C17 | C16 | H27 | 120.5° | 120.0° |
| C18 | C17 | C16 | H28 | 120.5° | 120.0° |
| C18 | C17 | C16 | C15 | 151.4° | 180.0° |
| C18 | C17 | C16 | H25 | 30.9° | 60.0° |
| C18 | C17 | C16 | H26 | 88.2° | 60.0° |
| C18 | C17 | H27 | H28 | 118.4° | 120.0° |
| C17 | C18 | H29 | H30 | 118.7° | 120.0° |
| C17 | C18 | C19 | H31 | 180.0° | 60.1° |
| C17 | C18 | C19 | H32 | 60.0° | 180.0° |
| C17 | C18 | C19 | H33 | 60.0° | 59.9° |
| C17 | C16 | C15 | H25 | 120.4° | 120.0° |
| C17 | C16 | C15 | H26 | 120.4° | 120.0° |
| C17 | C16 | C15 | C14 | 177.4° | NaN° |
| C17 | C16 | C15 | H23 | 62.1° | 60.0° |
| C17 | C16 | C15 | H24 | 56.8° | 59.9° |
| C17 | C16 | H25 | H26 | 118.8° | 120.0° |
| C16 | C17 | H27 | H28 | 118.4° | 119.9° |
| C16 | C17 | C18 | H29 | 14.5° | 60.0° |
| C16 | C17 | C18 | H30 | 104.7° | 60.0° |
| C16 | C15 | C14 | H23 | 120.6° | 120.0° |
| C16 | C15 | C14 | H24 | 120.5° | 120.0° |
| C16 | C15 | C14 | C13 | 169.1° | 180.0° |
| C16 | C15 | C14 | H21 | 49.0° | 59.9° |
| C16 | C15 | C14 | H22 | 70.9° | 60.0° |
| C16 | C15 | H23 | H24 | 118.4° | 119.9° |
| C15 | C16 | H25 | H26 | 118.7° | 119.9° |
| C15 | C16 | C17 | H27 | 88.1° | 60.0° |
| C15 | C16 | C17 | H28 | 30.9° | 60.0° |
| C15 | C14 | C13 | H21 | 120.0° | 120.0° |
| C15 | C14 | C13 | H22 | 120.0° | 120.0° |
| C15 | C14 | C13 | C12 | 144.5° | 180.0° |
| C15 | C14 | C13 | H19 | 95.1° | 60.0° |
| C15 | C14 | C13 | H20 | 24.1° | 60.0° |
| C15 | C14 | H21 | H22 | 119.8° | 119.9° |
| C14 | C15 | H23 | H24 | 118.3° | 120.0° |
| C14 | C15 | C16 | H25 | 57.0° | 60.0° |
| C14 | C15 | C16 | H26 | 62.2° | 60.0° |
| C14 | C13 | C12 | H19 | 120.4° | 120.0° |
| C14 | C13 | C12 | H20 | 120.4° | 120.0° |
| C14 | C13 | C12 | C11 | 172.8° | 179.9° |
| C14 | C13 | C12 | H17 | 52.6° | 60.0° |
| C14 | C13 | C12 | H18 | 66.9° | 60.0° |
| C14 | C13 | H19 | H20 | 118.7° | 120.0° |
| C13 | C14 | H21 | H22 | 119.9° | 120.0° |
| C13 | C14 | C15 | H23 | 70.4° | 60.0° |
| C13 | C14 | C15 | H24 | 48.5° | 60.0° |
| C13 | C12 | C11 | C10 | 117.7° | 180.0° |
| C13 | C12 | C11 | H17 | 120.2° | 120.0° |
| C13 | C12 | C11 | H18 | 120.2° | 120.0° |
| C13 | C12 | C11 | H15 | 2.6° | 60.0° |
| C13 | C12 | C11 | H16 | 122.1° | 60.0° |
| C13 | C12 | H17 | H18 | 119.3° | 120.0° |
| C12 | C13 | H19 | H20 | 118.7° | 120.0° |
| C12 | C13 | C14 | H21 | 24.5° | 60.0° |
| C12 | C13 | C14 | H22 | 95.4° | 60.0° |
| C9 | C10 | C11 | H13 | 120.2° | 120.0° |
| C9 | C10 | C11 | H14 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 124.6° | 180.0° |
| C10 | C9 | C8 | H48 | 121.0° | 120.0° |
| C10 | C9 | C8 | H49 | 121.0° | 120.0° |
| C10 | C9 | C8 | C7 | 179.9° | 180.0° |
| C9 | C10 | H13 | H14 | 119.4° | 120.1° |
| C9 | C10 | C11 | H15 | 115.1° | 60.0° |
| C9 | C10 | C11 | H16 | 4.4° | 60.0° |
| C10 | C9 | C8 | H46 | 59.1° | 60.0° |
| C10 | C9 | C8 | H47 | 59.3° | 60.0° |
| C10 | C9 | H48 | H49 | 117.0° | 120.0° |
| C10 | C11 | C12 | H15 | 120.3° | 120.0° |
| C10 | C11 | C12 | H16 | 120.2° | 120.0° |
| C11 | C10 | C9 | C8 | 153.9° | 180.0° |
| C11 | C10 | H13 | H14 | 119.3° | 120.0° |
| C10 | C11 | H15 | H16 | 119.3° | 120.0° |
| C10 | C11 | C12 | H17 | 2.6° | 60.0° |
| C10 | C11 | C12 | H18 | 122.1° | 60.0° |
| C11 | C10 | C9 | H48 | 85.1° | 60.0° |
| C11 | C10 | C9 | H49 | 33.0° | 60.0° |
| C12 | C11 | C10 | H13 | 4.4° | 60.0° |
| C12 | C11 | C10 | H14 | 115.1° | 60.0° |
| C12 | C11 | H15 | H16 | 119.3° | 120.1° |
| C11 | C12 | H17 | H18 | 119.4° | 120.0° |
| C11 | C12 | C13 | H19 | 66.8° | 60.0° |
| C11 | C12 | C13 | H20 | 52.4° | 60.0° |
| C6 | N1 | C5 | H50 | 180.0° | 179.9° |
| N1 | C6 | C7 | C8 | 115.2° | 180.0° |
| N1 | C6 | C7 | S1 | 166.6° | 180.0° |
| C6 | N1 | C5 | C4 | 154.2° | 180.0° |
| C6 | N1 | C5 | H7 | 34.3° | 60.0° |
| C6 | N1 | C5 | H8 | 85.9° | 60.1° |
| N1 | C6 | C7 | H44 | 124.3° | 60.0° |
| N1 | C6 | C7 | H45 | 5.2° | 60.0° |
| N1 | C5 | C4 | C3 | 124.4° | 180.0° |
| C5 | N1 | C6 | C7 | 45.7° | 180.0° |
| N1 | C5 | C4 | H7 | 119.9° | 120.1° |
| N1 | C5 | C4 | H8 | 119.9° | 120.0° |
| N1 | C5 | C4 | H5 | 114.4° | 59.9° |
| N1 | C5 | C4 | H6 | 3.2° | 60.0° |
| N1 | C5 | H7 | H8 | 120.4° | 120.0° |
| C5 | N1 | C6 | S1 | 122.1° | 0.0° |
| C9 | C8 | C7 | H46 | 120.8° | 120.0° |
| C9 | C8 | C7 | H47 | 120.8° | 120.0° |
| C9 | C8 | C7 | C6 | 92.4° | 180.0° |
| C8 | C9 | C10 | H13 | 85.9° | 60.0° |
| C8 | C9 | C10 | H14 | 33.7° | 60.0° |
| C9 | C8 | C7 | H44 | 28.1° | 60.0° |
| C9 | C8 | C7 | H45 | 147.1° | 60.0° |
| C9 | C8 | H46 | H47 | 117.5° | 120.0° |
| C8 | C9 | H48 | H49 | 117.0° | 120.0° |
| C8 | C7 | C6 | H44 | 120.5° | 120.0° |
| C8 | C7 | C6 | H45 | 120.5° | 120.0° |
| C8 | C7 | H44 | H45 | 118.6° | 120.0° |
| C7 | C8 | H46 | H47 | 117.5° | 120.0° |
| C7 | C8 | C9 | H48 | 59.1° | 60.0° |
| C7 | C8 | C9 | H49 | 58.9° | 60.0° |
| C8 | C7 | C6 | S1 | 78.2° | 0.0° |
| C4 | C3 | C2 | H3 | 120.7° | 120.1° |
| C4 | C3 | C2 | H4 | 120.6° | 119.9° |
| C3 | C4 | C5 | H5 | 121.2° | 120.1° |
| C3 | C4 | C5 | H6 | 121.2° | 120.0° |
| C4 | C3 | C2 | C | 98.9° | 179.9° |
| C4 | C3 | C2 | H1 | 22.3° | 60.1° |
| C4 | C3 | C2 | H2 | 139.8° | 60.0° |
| C4 | C3 | H3 | H4 | 117.9° | 119.9° |
| C3 | C4 | H5 | H6 | 116.2° | 120.0° |
| C3 | C4 | C5 | H7 | 115.7° | 59.9° |
| C3 | C4 | C5 | H8 | 4.5° | 60.0° |
| C2 | C3 | C4 | C5 | 96.6° | 180.0° |
| C3 | C2 | C | N5 | 98.5° | 65.0° |
| C3 | C2 | C | H1 | 121.2° | 120.0° |
| C3 | C2 | C | H2 | 121.2° | 120.0° |
| C3 | C2 | C | C1 | 145.3° | 175.0° |
| C3 | C2 | H1 | H2 | 116.0° | 120.1° |
| C2 | C3 | H3 | H4 | 117.9° | 120.0° |
| C2 | C3 | C4 | H5 | 24.6° | 60.0° |
| C2 | C3 | C4 | H6 | 142.2° | 60.1° |
| C3 | C2 | C | H12 | 25.1° | 55.0° |
| O4 | C26 | C27 | C28 | 12.3° | 0.0° |
| O4 | C26 | N5 | C27 | 179.5° | 180.0° |
| O4 | C26 | N5 | C | 179.9° | 0.0° |
| O4 | C26 | C27 | H39 | 108.2° | 120.0° |
| O4 | C26 | C27 | H40 | 132.9° | 120.0° |
| O4 | C26 | N5 | H52 | 0.1° | 180.0° |
| C6 | C7 | H44 | H45 | 118.6° | 119.9° |
| C6 | C7 | C8 | H46 | 146.8° | 60.0° |
| C6 | C7 | C8 | H47 | 28.4° | 60.0° |
| C7 | C6 | N1 | H50 | 134.3° | 0.1° |
| C28 | C27 | C26 | N5 | 168.2° | 180.0° |
| C28 | C27 | C26 | H39 | 120.6° | 120.0° |
| C28 | C27 | C26 | H40 | 120.6° | 120.0° |
| C28 | C27 | H39 | H40 | 118.2° | 120.0° |
| C27 | C28 | H41 | H42 | 148.4° | 120.0° |
| C27 | C28 | H41 | O1 | 63.3° | 120.0° |
| C27 | C28 | H42 | O1 | 63.3° | 120.0° |
| C27 | C28 | O1 | C30 | 90.0° | 180.0° |
| C5 | C4 | C3 | H3 | 24.1° | 59.9° |
| C5 | C4 | C3 | H4 | 142.7° | 60.0° |
| C5 | C4 | H5 | H6 | 116.2° | 119.9° |
| C4 | C5 | H7 | H8 | 120.3° | 119.9° |
| C4 | C5 | N1 | H50 | 25.8° | 0.1° |
| C26 | N5 | C | H52 | 180.0° | 180.0° |
| C26 | N5 | C | C2 | 170.4° | 155.0° |
| C26 | N5 | C | C1 | 77.0° | 85.0° |
| C26 | N5 | C | H12 | 48.0° | 35.0° |
| N5 | C26 | C27 | H39 | 71.3° | 60.0° |
| N5 | C26 | C27 | H40 | 47.6° | 60.0° |
| C27 | C26 | N5 | C | 0.4° | 180.0° |
| C26 | C27 | H39 | H40 | 118.2° | 120.0° |
| C26 | C27 | C28 | H41 | 108.6° | 60.0° |
| C26 | C27 | C28 | H42 | 36.1° | 60.0° |
| C27 | C26 | N5 | H52 | 179.6° | 0.0° |
| C26 | C27 | C28 | O1 | 143.7° | 180.0° |
| N5 | C | C2 | C1 | 116.2° | 120.0° |
| N5 | C | C2 | H12 | 123.6° | 120.0° |
| N5 | C | C1 | H12 | 125.4° | 120.0° |
| N5 | C | C1 | N | 131.7° | 180.0° |
| N5 | C | C1 | O | 52.0° | 0.3° |
| N5 | C | C2 | H1 | 140.3° | 175.0° |
| N5 | C | C2 | H2 | 22.7° | 55.0° |
| C2 | C | C1 | H12 | 119.5° | 120.0° |
| C2 | C | C1 | N | 113.3° | 60.0° |
| C2 | C | C1 | O | 63.1° | 120.3° |
| C | C2 | H1 | H2 | 116.1° | 120.0° |
| C | C2 | C3 | H3 | 140.4° | 60.0° |
| C | C2 | C3 | H4 | 21.7° | 60.0° |
| C2 | C | N5 | H52 | 9.6° | 25.0° |
| C | C1 | N | O | 176.1° | 179.7° |
| C | C1 | N | C20 | 178.3° | 175.0° |
| C1 | C | C2 | H1 | 24.1° | 55.0° |
| C1 | C | C2 | H2 | 93.5° | 65.0° |
| C | C1 | N | H11 | 1.7° | 5.0° |
| C1 | C | N5 | H52 | 103.0° | 95.0° |
| C1 | N | C20 | H11 | 180.0° | 180.0° |
| C1 | N | C20 | C21 | 115.3° | 146.9° |
| C1 | N | C20 | C25 | 64.6° | 33.5° |
| N | C1 | C | H12 | 6.2° | 60.0° |
| O | C1 | N | C20 | 5.6° | 5.3° |
| O | C1 | N | H11 | 174.4° | 174.7° |
| O | C1 | C | H12 | 177.4° | 119.7° |
| N | C20 | C21 | C25 | 179.9° | 179.6° |
| N | C20 | C21 | C22 | 180.0° | 180.0° |
| N | C20 | C25 | C24 | 179.9° | 179.8° |
| N | C20 | C21 | H34 | 0.0° | 0.2° |
| N | C20 | C25 | H38 | 0.0° | 0.1° |
| C20 | C21 | C22 | H34 | 180.0° | 179.8° |
| C21 | C20 | C25 | C24 | 0.0° | 0.6° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | N | H11 | 64.7° | 33.1° |
| C20 | C21 | C22 | H35 | 180.0° | 179.9° |
| C21 | C20 | C25 | H38 | 180.0° | 179.7° |
| C25 | C20 | C21 | C22 | 0.0° | 0.3° |
| C20 | C25 | C24 | H38 | 180.0° | 179.7° |
| C20 | C25 | C24 | C23 | 0.0° | 0.5° |
| C25 | C20 | N | H11 | 115.4° | 146.5° |
| C25 | C20 | C21 | H34 | 180.0° | 179.8° |
| C20 | C25 | C24 | H37 | 180.0° | 179.7° |
| C21 | C22 | C23 | H35 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.1° |
| C21 | C22 | C23 | H36 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.2° |
| C25 | C24 | C23 | H37 | 180.0° | 179.8° |
| C25 | C24 | C23 | H36 | 179.9° | 179.8° |
| C22 | C23 | C24 | H36 | 180.0° | 179.9° |
| C23 | C22 | C21 | H34 | 180.0° | 179.8° |
| C22 | C23 | C24 | H37 | 179.9° | 180.0° |
| C24 | C23 | C22 | H35 | 180.0° | 180.0° |
| C23 | C24 | C25 | H38 | 180.0° | 179.8° |
| H1 | C2 | C3 | H3 | 98.4° | 60.0° |
| H1 | C2 | C3 | H4 | 142.9° | 180.0° |
| H1 | C2 | C | H12 | 96.1° | 65.0° |
| H2 | C2 | C3 | H3 | 19.1° | 180.0° |
| H2 | C2 | C3 | H4 | 99.5° | 60.0° |
| H2 | C2 | C | H12 | 146.3° | 175.0° |
| H3 | C3 | C4 | H5 | 145.3° | 179.9° |
| H3 | C3 | C4 | H6 | 97.1° | 60.0° |
| H4 | C3 | C4 | H5 | 96.1° | 60.0° |
| H4 | C3 | C4 | H6 | 21.5° | 180.0° |
| H5 | C4 | C5 | H7 | 5.5° | 180.0° |
| H5 | C4 | C5 | H8 | 125.7° | 60.0° |
| H6 | C4 | C5 | H7 | 123.1° | 60.0° |
| H6 | C4 | C5 | H8 | 116.7° | 180.0° |
| H7 | C5 | N1 | H50 | 145.7° | 119.9° |
| H8 | C5 | N1 | H50 | 94.1° | 120.0° |
| H12 | C | N5 | H52 | 132.1° | 145.0° |
| H13 | C10 | C11 | H15 | 124.7° | 60.0° |
| H13 | C10 | C11 | H16 | 115.8° | 180.0° |
| H13 | C10 | C9 | H48 | 35.1° | 180.0° |
| H13 | C10 | C9 | H49 | 153.2° | 59.9° |
| H14 | C10 | C11 | H15 | 5.1° | 180.0° |
| H14 | C10 | C11 | H16 | 124.6° | 60.0° |
| H14 | C10 | C9 | H48 | 154.7° | 60.0° |
| H14 | C10 | C9 | H49 | 87.3° | 180.0° |
| H15 | C11 | C12 | H17 | 122.8° | 180.0° |
| H15 | C11 | C12 | H18 | 117.6° | 60.0° |
| H16 | C11 | C12 | H17 | 117.7° | 59.9° |
| H16 | C11 | C12 | H18 | 1.9° | 180.0° |
| H17 | C12 | C13 | H19 | 173.0° | 180.0° |
| H17 | C12 | C13 | H20 | 67.8° | 60.0° |
| H18 | C12 | C13 | H19 | 53.5° | 60.0° |
| H18 | C12 | C13 | H20 | 172.6° | 180.0° |
| H19 | C13 | C14 | H21 | 144.9° | 180.0° |
| H19 | C13 | C14 | H22 | 25.0° | 60.0° |
| H20 | C13 | C14 | H21 | 95.9° | 60.0° |
| H20 | C13 | C14 | H22 | 144.1° | 180.0° |
| H21 | C14 | C15 | H23 | 169.6° | 179.9° |
| H21 | C14 | C15 | H24 | 71.5° | 60.1° |
| H22 | C14 | C15 | H23 | 49.7° | 60.0° |
| H22 | C14 | C15 | H24 | 168.6° | 180.0° |
| H23 | C15 | C16 | H25 | 177.5° | 180.0° |
| H23 | C15 | C16 | H26 | 58.3° | 60.0° |
| H24 | C15 | C16 | H25 | 63.6° | 60.1° |
| H24 | C15 | C16 | H26 | 177.2° | 180.0° |
| H25 | C16 | C17 | H27 | 151.5° | 180.0° |
| H25 | C16 | C17 | H28 | 89.5° | 60.0° |
| H26 | C16 | C17 | H27 | 32.3° | 60.0° |
| H26 | C16 | C17 | H28 | 151.3° | 180.0° |
| H27 | C17 | C18 | H29 | 135.0° | 180.0° |
| H27 | C17 | C18 | H30 | 15.9° | 60.0° |
| H28 | C17 | C18 | H29 | 106.0° | 60.0° |
| H28 | C17 | C18 | H30 | 134.9° | 180.0° |
| H29 | C18 | C19 | H31 | 59.6° | 60.0° |
| H29 | C18 | C19 | H32 | 60.4° | 59.9° |
| H29 | C18 | C19 | H33 | 179.6° | 180.0° |
| H30 | C18 | C19 | H31 | 59.6° | 180.0° |
| H30 | C18 | C19 | H32 | 179.6° | 60.0° |
| H30 | C18 | C19 | H33 | 60.4° | 60.0° |
| H31 | C19 | H32 | H33 | 120.0° | 119.9° |
| H34 | C21 | C22 | H35 | 0.0° | 0.1° |
| H35 | C22 | C23 | H36 | 0.0° | 0.0° |
| H36 | C23 | C24 | H37 | 0.1° | 0.1° |
| H37 | C24 | C25 | H38 | 0.0° | 0.0° |
| H39 | C27 | C28 | H41 | 12.0° | 180.0° |
| H39 | C27 | C28 | H42 | 156.7° | 60.0° |
| H39 | C27 | C28 | O1 | 95.7° | 60.0° |
| H40 | C27 | C28 | H41 | 130.8° | 60.0° |
| H40 | C27 | C28 | H42 | 84.5° | 180.0° |
| H40 | C27 | C28 | O1 | 23.1° | 60.0° |
| H41 | C28 | H42 | O1 | 148.3° | 120.0° |
| H41 | C28 | O1 | C30 | 90.0° | 60.0° |
| H42 | C28 | O1 | C30 | 90.0° | 60.0° |
| H44 | C7 | C8 | H46 | 92.8° | 180.0° |
| H44 | C7 | C8 | H47 | 148.8° | 60.0° |
| H44 | C7 | C6 | S1 | 42.3° | 120.0° |
| H45 | C7 | C8 | H46 | 26.3° | 60.0° |
| H45 | C7 | C8 | H47 | 92.1° | 180.0° |
| H45 | C7 | C6 | S1 | 161.4° | 120.0° |
| H46 | C8 | C9 | H48 | 179.9° | 60.0° |
| H46 | C8 | C9 | H49 | 61.9° | 180.0° |
| H47 | C8 | C9 | H48 | 61.7° | 180.0° |
| H47 | C8 | C9 | H49 | 179.7° | 60.0° |
| H50 | N1 | C6 | S1 | 57.9° | 179.9° |
| C28 | O1 | C30 | C31 | 90.0° | 180.0° |
| C28 | O1 | C30 | H9 | 90.0° | 60.0° |
| C28 | O1 | C30 | H10 | 90.0° | 60.0° |
| O1 | C30 | C31 | H9 | 90.0° | 120.0° |
| O1 | C30 | C31 | H10 | 90.0° | 120.0° |
| O1 | C30 | C31 | O2 | 90.0° | 65.0° |
| O1 | C30 | H9 | H10 | 90.0° | 120.0° |
| O1 | C30 | C31 | H43 | 90.0° | 175.0° |
| O1 | C30 | C31 | H51 | 90.0° | 55.0° |
| C30 | C31 | O2 | H43 | 90.0° | 120.0° |
| C30 | C31 | O2 | H51 | 90.0° | 120.0° |
| C31 | C30 | H9 | H10 | 90.0° | 120.0° |
| C30 | C31 | H43 | H51 | 90.0° | 120.1° |
| C30 | C31 | O2 | H53 | 90.0° | 180.0° |
| O2 | C31 | C30 | H9 | 90.0° | 55.0° |
| O2 | C31 | C30 | H10 | 90.0° | 175.0° |
| O2 | C31 | H43 | H51 | 90.0° | 119.9° |
| H9 | C30 | C31 | H43 | 90.0° | 65.0° |
| H9 | C30 | C31 | H51 | 90.0° | 174.9° |
| H10 | C30 | C31 | H43 | 90.0° | 55.0° |
| H10 | C30 | C31 | H51 | 90.0° | 65.0° |
| H43 | C31 | O2 | H53 | 90.0° | 60.0° |
| H51 | C31 | O2 | H53 | 90.0° | 59.9° |
