PWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.39Å | |
| O2 | C2 | sing | 1.43Å | 1.40Å | |
| O5 | C5 | sing | 1.43Å | 1.39Å | |
| C4 | O4 | sing | 1.43Å | 1.40Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.40Å | |
| O1 | C1 | sing | 1.43Å | 1.40Å | |
| O1 | P1 | sing | 1.61Å | 1.64Å | |
| O8 | P1 | doub | 1.48Å | 1.45Å | |
| O12 | P2 | doub | 1.48Å | 1.46Å | |
| P1 | O9 | sing | 1.61Å | 1.64Å | |
| P1 | O7 | sing | 1.61Å | 1.45Å | |
| O3 | P2 | sing | 1.61Å | 1.65Å | |
| O9 | C7 | sing | 1.43Å | 1.40Å | |
| P2 | O10 | sing | 1.61Å | 1.45Å | |
| P2 | O11 | sing | 1.61Å | 1.45Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| O13 | C8 | sing | 1.45Å | 1.40Å | |
| O13 | C14 | sing | 1.34Å | 1.40Å | |
| O16 | C14 | doub | 1.21Å | 1.17Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C9 | O14 | sing | 1.45Å | 1.40Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| O14 | C10 | sing | 1.34Å | 1.39Å | |
| O15 | C10 | doub | 1.21Å | 1.18Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C3 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | H43 | sing | 1.09Å | 1.10Å | |
| C6 | H44 | sing | 1.09Å | 1.10Å | |
| C7 | H45 | sing | 1.09Å | 1.10Å | |
| C7 | 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 | |
| O10 | H50 | sing | 0.97Å | 0.95Å | |
| O11 | H51 | sing | 0.97Å | 0.95Å | |
| O2 | H52 | sing | 0.97Å | 0.95Å | |
| O4 | H53 | sing | 0.97Å | 0.95Å | |
| O5 | H54 | sing | 0.97Å | 0.95Å | |
| O6 | H55 | sing | 0.97Å | 0.95Å | |
| O7 | H56 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 108.0° | 109.5° |
| O6 | C6 | C1 | 107.6° | 109.5° |
| O6 | C6 | H44 | 110.5° | 109.5° |
| C6 | O6 | H55 | 109.5° | 114.0° |
| O2 | C2 | C3 | 109.1° | 109.5° |
| O2 | C2 | C1 | 107.1° | 109.5° |
| O2 | C2 | H19 | 110.4° | 109.4° |
| C2 | O2 | H52 | 109.5° | 114.0° |
| O5 | C5 | C4 | 105.2° | 109.5° |
| O5 | C5 | C6 | 107.2° | 109.5° |
| O5 | C5 | H43 | 112.2° | 109.5° |
| C5 | O5 | H54 | 109.5° | 114.0° |
| O4 | C4 | C5 | 107.5° | 109.4° |
| O4 | C4 | C3 | 111.7° | 109.5° |
| O4 | C4 | H42 | 109.3° | 109.4° |
| C4 | O4 | H53 | 109.5° | 114.1° |
| C5 | C4 | C3 | 112.9° | 109.5° |
| C4 | C5 | C6 | 112.0° | 109.4° |
| C5 | C4 | H42 | 107.7° | 109.5° |
| C4 | C5 | H43 | 110.1° | 109.4° |
| C4 | C3 | C2 | 109.4° | 109.5° |
| C4 | C3 | O3 | 113.1° | 109.4° |
| C4 | C3 | H41 | 107.3° | 109.5° |
| C3 | C4 | H42 | 107.5° | 109.5° |
| C5 | C6 | C1 | 113.3° | 109.5° |
| C6 | C5 | H43 | 110.1° | 109.5° |
| C5 | C6 | H44 | 108.7° | 109.5° |
| C6 | C1 | C2 | 110.1° | 109.5° |
| C6 | C1 | O1 | 106.1° | 109.5° |
| C6 | C1 | H1 | 110.3° | 109.5° |
| C1 | C6 | H44 | 108.7° | 109.4° |
| C3 | C2 | C1 | 113.2° | 109.5° |
| C2 | C3 | O3 | 110.5° | 109.5° |
| C3 | C2 | H19 | 108.5° | 109.5° |
| C2 | C3 | H41 | 107.3° | 109.5° |
| C2 | C1 | O1 | 107.6° | 109.5° |
| C2 | C1 | H1 | 110.2° | 109.4° |
| C1 | C2 | H19 | 108.6° | 109.4° |
| C3 | O3 | P2 | 120.8° | 123.0° |
| O3 | C3 | H41 | 109.1° | 109.5° |
| C1 | O1 | P1 | 121.8° | 123.0° |
| O1 | C1 | H1 | 112.3° | 109.4° |
| O1 | P1 | O8 | 110.9° | 109.5° |
| O1 | P1 | O9 | 114.6° | 109.5° |
| O1 | P1 | O7 | 109.8° | 109.5° |
| O8 | P1 | O9 | 109.3° | 109.5° |
| O8 | P1 | O7 | 100.3° | 109.5° |
| O12 | P2 | O3 | 114.6° | 109.5° |
| O12 | P2 | O10 | 106.7° | 109.5° |
| O12 | P2 | O11 | 102.8° | 109.5° |
| O9 | P1 | O7 | 111.0° | 109.5° |
| P1 | O9 | C7 | 116.1° | 123.0° |
| P1 | O7 | H56 | 109.5° | 114.0° |
| O3 | P2 | O10 | 114.9° | 109.5° |
| O3 | P2 | O11 | 115.5° | 109.5° |
| O9 | C7 | C8 | 111.2° | 109.4° |
| O9 | C7 | H45 | 109.0° | 109.5° |
| O9 | C7 | H46 | 109.0° | 109.5° |
| O10 | P2 | O11 | 100.6° | 109.5° |
| P2 | O10 | H50 | 109.5° | 114.0° |
| P2 | O11 | H51 | 109.5° | 114.0° |
| C7 | C8 | O13 | 109.2° | 109.5° |
| C7 | C8 | C9 | 108.1° | 109.5° |
| C8 | C7 | H45 | 109.0° | 109.4° |
| C8 | C7 | H46 | 109.0° | 109.5° |
| C7 | C8 | H47 | 108.5° | 109.5° |
| C8 | O13 | C14 | 115.9° | 117.0° |
| O13 | C8 | C9 | 112.2° | 109.5° |
| O13 | C8 | H47 | 110.3° | 109.4° |
| O13 | C14 | O16 | 119.8° | 120.0° |
| O13 | C14 | C15 | 122.5° | 120.0° |
| O16 | C14 | C15 | 117.7° | 120.0° |
| C8 | C9 | O14 | 112.0° | 109.4° |
| C9 | C8 | H47 | 108.5° | 109.5° |
| C8 | C9 | H48 | 108.9° | 109.5° |
| C8 | C9 | H49 | 108.8° | 109.4° |
| C14 | C15 | C16 | 109.0° | 109.5° |
| C14 | C15 | H9 | 109.6° | 109.5° |
| C14 | C15 | H10 | 109.6° | 109.4° |
| C9 | O14 | C10 | 116.5° | 117.0° |
| O14 | C9 | H48 | 108.9° | 109.5° |
| O14 | C9 | H49 | 108.9° | 109.5° |
| C15 | C16 | C17 | 108.2° | 109.5° |
| C16 | C15 | H9 | 109.6° | 109.5° |
| C16 | C15 | H10 | 109.6° | 109.5° |
| C15 | C16 | H11 | 109.8° | 109.5° |
| C15 | C16 | H12 | 109.8° | 109.5° |
| O14 | C10 | O15 | 120.9° | 120.0° |
| O14 | C10 | C11 | 118.5° | 120.0° |
| O15 | C10 | C11 | 120.6° | 120.0° |
| C16 | C17 | C18 | 111.2° | 109.5° |
| C17 | C16 | H11 | 109.8° | 109.5° |
| C17 | C16 | H12 | 109.7° | 109.4° |
| C16 | C17 | H13 | 109.1° | 109.5° |
| C16 | C17 | H14 | 109.1° | 109.4° |
| C10 | C11 | C12 | 109.8° | 109.4° |
| C10 | C11 | H2 | 109.4° | 109.5° |
| C10 | C11 | H3 | 109.4° | 109.5° |
| C17 | C18 | C19 | 108.1° | 109.5° |
| C18 | C17 | H13 | 109.0° | 109.5° |
| C18 | C17 | H14 | 109.0° | 109.5° |
| C17 | C18 | H15 | 109.8° | 109.5° |
| C17 | C18 | H16 | 109.8° | 109.4° |
| C11 | C12 | C13 | 108.2° | 109.4° |
| C12 | C11 | H2 | 109.4° | 109.5° |
| C12 | C11 | H3 | 109.4° | 109.5° |
| C11 | C12 | H4 | 109.8° | 109.5° |
| C11 | C12 | H5 | 109.8° | 109.5° |
| C13 | C12 | H4 | 109.8° | 109.5° |
| C13 | C12 | H5 | 109.8° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C12 | C13 | H7 | 109.4° | 109.5° |
| C12 | C13 | H8 | 109.5° | 109.5° |
| C18 | C19 | C20 | 109.3° | 109.5° |
| C19 | C18 | H15 | 109.8° | 109.5° |
| C19 | C18 | H16 | 109.8° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| C18 | C19 | H18 | 109.5° | 109.4° |
| C19 | C20 | C21 | 108.4° | 109.5° |
| C20 | C19 | H17 | 109.5° | 109.5° |
| C20 | C19 | H18 | 109.5° | 109.5° |
| C19 | C20 | H20 | 109.7° | 109.5° |
| C19 | C20 | H21 | 109.7° | 109.4° |
| C20 | C21 | C22 | 110.4° | 109.5° |
| C21 | C20 | H20 | 109.7° | 109.5° |
| C21 | C20 | H21 | 109.7° | 109.5° |
| C20 | C21 | H22 | 109.2° | 109.5° |
| C20 | C21 | H23 | 109.3° | 109.4° |
| C21 | C22 | C23 | 107.3° | 109.5° |
| C22 | C21 | H22 | 109.2° | 109.5° |
| C22 | C21 | H23 | 109.2° | 109.5° |
| C21 | C22 | H24 | 110.0° | 109.5° |
| C21 | C22 | H25 | 110.0° | 109.4° |
| C22 | C23 | C24 | 110.5° | 109.5° |
| C23 | C22 | H24 | 110.0° | 109.5° |
| C23 | C22 | H25 | 110.0° | 109.4° |
| C22 | C23 | H26 | 109.2° | 109.5° |
| C22 | C23 | H27 | 109.2° | 109.4° |
| C23 | C24 | C25 | 110.1° | 109.4° |
| C24 | C23 | H26 | 109.2° | 109.5° |
| C24 | C23 | H27 | 109.2° | 109.5° |
| C23 | C24 | H28 | 109.3° | 109.5° |
| C23 | C24 | H29 | 109.3° | 109.4° |
| C24 | C25 | C26 | 109.4° | 109.4° |
| C25 | C24 | H28 | 109.3° | 109.5° |
| C25 | C24 | H29 | 109.3° | 109.5° |
| C24 | C25 | H30 | 109.5° | 109.5° |
| C24 | C25 | H31 | 109.5° | 109.5° |
| C25 | C26 | C27 | 113.4° | 109.4° |
| C26 | C25 | H30 | 109.5° | 109.5° |
| C26 | C25 | H31 | 109.5° | 109.4° |
| C25 | C26 | H32 | 108.5° | 109.5° |
| C25 | C26 | H33 | 108.5° | 109.4° |
| C26 | C27 | C28 | 107.7° | 109.4° |
| C27 | C26 | H32 | 108.5° | 109.5° |
| C27 | C26 | H33 | 108.5° | 109.5° |
| C26 | C27 | H34 | 109.9° | 109.6° |
| C26 | C27 | H35 | 109.9° | 109.5° |
| C27 | C28 | C29 | 109.5° | 109.5° |
| C28 | C27 | H34 | 109.9° | 109.5° |
| C28 | C27 | H35 | 109.9° | 109.4° |
| C27 | C28 | H36 | 109.5° | 109.5° |
| C27 | C28 | H37 | 109.5° | 109.5° |
| C29 | C28 | H36 | 109.4° | 109.5° |
| C29 | C28 | H37 | 109.4° | 109.4° |
| C28 | C29 | H38 | 109.5° | 109.5° |
| C28 | C29 | H39 | 109.5° | 109.5° |
| C28 | C29 | H40 | 109.5° | 109.4° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H8 | 109.4° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.4° | 109.5° |
| H20 | C20 | H21 | 109.5° | 109.5° |
| H22 | C21 | H23 | 109.4° | 109.4° |
| H24 | C22 | H25 | 109.5° | 109.5° |
| H26 | C23 | H27 | 109.5° | 109.5° |
| H28 | C24 | H29 | 109.5° | 109.5° |
| H30 | C25 | H31 | 109.5° | 109.5° |
| H32 | C26 | H33 | 109.4° | 109.5° |
| H34 | C27 | H35 | 109.5° | 109.5° |
| H36 | C28 | H37 | 109.5° | 109.4° |
| H38 | C29 | H39 | 109.5° | 109.5° |
| H38 | C29 | H40 | 109.5° | 109.4° |
| H39 | C29 | H40 | 109.4° | 109.5° |
| H45 | C7 | H46 | 109.5° | 109.5° |
| H48 | C9 | H49 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | O5 | 47.9° | 60.0° |
| O6 | C6 | C5 | C4 | 66.9° | 60.0° |
| O6 | C6 | C5 | C1 | 119.1° | 120.0° |
| O6 | C6 | C5 | H44 | 120.0° | 120.0° |
| O6 | C6 | C1 | H44 | 119.7° | 120.0° |
| O6 | C6 | C1 | C2 | 66.6° | 60.0° |
| O6 | C6 | C1 | O1 | 49.6° | 60.0° |
| O6 | C6 | C1 | H1 | 171.5° | 180.0° |
| O6 | C6 | C5 | H43 | 170.2° | 179.9° |
| O2 | C2 | C3 | C4 | 63.6° | 60.0° |
| O2 | C2 | C1 | C6 | 65.1° | 60.0° |
| O2 | C2 | C3 | C1 | 119.1° | 120.0° |
| O2 | C2 | C3 | H19 | 120.3° | 120.0° |
| O2 | C2 | C1 | H19 | 119.3° | 119.9° |
| O2 | C2 | C3 | O3 | 171.3° | 180.0° |
| O2 | C2 | C1 | O1 | 50.2° | 60.0° |
| O2 | C2 | C1 | H1 | 173.0° | 179.9° |
| O2 | C2 | C3 | H41 | 52.5° | 60.0° |
| O5 | C5 | C4 | O4 | 67.5° | 60.0° |
| O5 | C5 | C4 | C6 | 116.1° | 120.0° |
| O5 | C5 | C4 | H43 | 121.0° | 120.0° |
| O5 | C5 | C4 | C3 | 168.8° | 180.0° |
| O5 | C5 | C6 | H43 | 122.2° | 120.1° |
| O5 | C5 | C6 | C1 | 167.0° | 180.0° |
| O5 | C5 | C4 | H42 | 50.2° | 60.0° |
| O5 | C5 | C6 | H44 | 72.0° | 60.1° |
| O4 | C4 | C5 | C3 | 123.7° | 120.0° |
| O4 | C4 | C5 | H42 | 117.7° | 120.0° |
| O4 | C4 | C3 | H42 | 120.0° | 120.0° |
| O4 | C4 | C5 | C6 | 176.4° | 180.0° |
| O4 | C4 | C3 | C2 | 175.1° | 180.0° |
| O4 | C4 | C3 | O3 | 51.4° | 60.0° |
| O4 | C4 | C3 | H41 | 68.9° | 60.0° |
| O4 | C4 | C5 | H43 | 53.5° | 60.0° |
| C5 | C4 | C3 | H42 | 118.7° | 120.0° |
| C4 | C5 | C6 | H43 | 122.9° | 119.9° |
| C4 | C5 | C6 | C1 | 52.1° | 60.0° |
| C5 | C4 | C3 | C2 | 53.7° | 60.0° |
| C5 | C4 | C3 | O3 | 69.9° | 60.0° |
| C5 | C4 | C3 | H41 | 169.8° | 179.9° |
| C4 | C5 | C6 | H44 | 173.1° | 180.0° |
| C5 | C4 | O4 | H53 | 124.7° | 60.0° |
| C4 | C5 | O5 | H54 | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 52.7° | 60.0° |
| C4 | C3 | C2 | O3 | 125.2° | 120.0° |
| C4 | C3 | C2 | H41 | 116.1° | 120.0° |
| C4 | C3 | C2 | C1 | 55.6° | 60.0° |
| C4 | C3 | O3 | H41 | 119.3° | 120.0° |
| C4 | C3 | O3 | P2 | 90.6° | 120.0° |
| C4 | C3 | C2 | H19 | 176.2° | 180.0° |
| C3 | C4 | C5 | H43 | 70.2° | 60.0° |
| C3 | C4 | O4 | H53 | 0.3° | 180.0° |
| C5 | C6 | C1 | H44 | 121.0° | 120.0° |
| C5 | C6 | C1 | C2 | 52.7° | 60.0° |
| C5 | C6 | C1 | O1 | 168.9° | 180.0° |
| C5 | C6 | C1 | H1 | 69.2° | 60.0° |
| C6 | C5 | C4 | H42 | 65.8° | 60.0° |
| C6 | C5 | O5 | H54 | 60.6° | 180.0° |
| C5 | C6 | O6 | H55 | 180.0° | 59.9° |
| C6 | C1 | C2 | C3 | 55.2° | 60.0° |
| C6 | C1 | C2 | O1 | 115.3° | 120.0° |
| C6 | C1 | C2 | H1 | 121.9° | 120.0° |
| C6 | C1 | O1 | H1 | 120.5° | 120.0° |
| C6 | C1 | O1 | P1 | 113.7° | 120.0° |
| C6 | C1 | C2 | H19 | 175.7° | 180.0° |
| C1 | C6 | C5 | H43 | 70.8° | 59.9° |
| C1 | C6 | O6 | H55 | 57.3° | 180.0° |
| C3 | C2 | C1 | H19 | 120.5° | 120.0° |
| C2 | C3 | O3 | H41 | 117.7° | 120.1° |
| C3 | C2 | C1 | O1 | 170.4° | 180.0° |
| C2 | C3 | O3 | P2 | 146.3° | 120.0° |
| C3 | C2 | C1 | H1 | 66.7° | 60.0° |
| C2 | C3 | C4 | H42 | 65.0° | 60.0° |
| C3 | C2 | O2 | H52 | 180.0° | 59.9° |
| C1 | C2 | C3 | O3 | 69.6° | 60.0° |
| C2 | C1 | O1 | H1 | 121.5° | 120.0° |
| C2 | C1 | O1 | P1 | 128.4° | 120.0° |
| C1 | C2 | C3 | H41 | 171.6° | 180.0° |
| C2 | C1 | C6 | H44 | 173.7° | 180.0° |
| C1 | C2 | O2 | H52 | 57.1° | 180.0° |
| C3 | O3 | P2 | O12 | 43.0° | 55.0° |
| C3 | O3 | P2 | O10 | 81.2° | 175.0° |
| C3 | O3 | P2 | O11 | 162.3° | 65.0° |
| O3 | C3 | C2 | H19 | 51.0° | 60.0° |
| O3 | C3 | C4 | H42 | 171.4° | 180.0° |
| C1 | O1 | P1 | O8 | 162.4° | 55.0° |
| C1 | O1 | P1 | O9 | 73.3° | 175.0° |
| C1 | O1 | P1 | O7 | 52.4° | 65.0° |
| O1 | C1 | C2 | H19 | 69.1° | 60.0° |
| O1 | C1 | C6 | H44 | 70.1° | 60.0° |
| O1 | P1 | O8 | O9 | 127.3° | 120.0° |
| O1 | P1 | O8 | O7 | 116.0° | 120.0° |
| O1 | P1 | O9 | O7 | 125.1° | 120.0° |
| O1 | P1 | O9 | C7 | 150.9° | 175.0° |
| P1 | O1 | C1 | H1 | 6.9° | 0.1° |
| O1 | P1 | O7 | H56 | 116.9° | 60.1° |
| O8 | P1 | O9 | O7 | 109.7° | 120.0° |
| O8 | P1 | O9 | C7 | 25.7° | 55.0° |
| O8 | P1 | O7 | H56 | 0.0° | 179.9° |
| O12 | P2 | O3 | O10 | 124.2° | 120.0° |
| O12 | P2 | O3 | O11 | 119.2° | 120.0° |
| O12 | P2 | O10 | O11 | 107.0° | 120.0° |
| O12 | P2 | O10 | H50 | 0.0° | 60.0° |
| O12 | P2 | O11 | H51 | 0.0° | 180.0° |
| P1 | O9 | C7 | C8 | 157.5° | 180.0° |
| P1 | O9 | C7 | H45 | 37.3° | 60.1° |
| P1 | O9 | C7 | H46 | 82.2° | 60.0° |
| O9 | P1 | O7 | H56 | 115.4° | 59.9° |
| O7 | P1 | O9 | C7 | 84.0° | 65.0° |
| O3 | P2 | O10 | O11 | 124.8° | 120.0° |
| P2 | O3 | C3 | H41 | 28.6° | 0.0° |
| O3 | P2 | O10 | H50 | 128.3° | 180.0° |
| O3 | P2 | O11 | H51 | 125.6° | 60.0° |
| O9 | C7 | C8 | H45 | 120.3° | 120.0° |
| O9 | C7 | C8 | H46 | 120.2° | 120.0° |
| O9 | C7 | C8 | O13 | 53.7° | 65.0° |
| O9 | C7 | C8 | C9 | 176.0° | 55.0° |
| O9 | C7 | H45 | H46 | 119.2° | 120.0° |
| O9 | C7 | C8 | H47 | 66.6° | 175.0° |
| O10 | P2 | O11 | H51 | 110.0° | 60.0° |
| O11 | P2 | O10 | H50 | 106.9° | 60.0° |
| C7 | C8 | O13 | C9 | 119.8° | 120.0° |
| C7 | C8 | O13 | H47 | 119.1° | 120.0° |
| C7 | C8 | O13 | C14 | 175.1° | 150.0° |
| C7 | C8 | C9 | H47 | 117.4° | 120.0° |
| C7 | C8 | C9 | O14 | 152.5° | 55.0° |
| C8 | C7 | H45 | H46 | 119.2° | 120.0° |
| C7 | C8 | C9 | H48 | 32.1° | 175.0° |
| C7 | C8 | C9 | H49 | 87.1° | 65.0° |
| C8 | O13 | C14 | O16 | 119.8° | 0.1° |
| O13 | C8 | C9 | H47 | 122.1° | 120.0° |
| C8 | O13 | C14 | C15 | 58.9° | 180.0° |
| O13 | C8 | C9 | O14 | 87.0° | 65.0° |
| O13 | C8 | C7 | H45 | 173.9° | 175.0° |
| O13 | C8 | C7 | H46 | 66.6° | 54.9° |
| O13 | C8 | C9 | H48 | 152.6° | 55.0° |
| O13 | C8 | C9 | H49 | 33.4° | 175.0° |
| O13 | C14 | O16 | C15 | 178.7° | 179.9° |
| C14 | O13 | C8 | C9 | 65.1° | 89.9° |
| O13 | C14 | C15 | C16 | 145.8° | 179.9° |
| O13 | C14 | C15 | H9 | 94.3° | 60.0° |
| O13 | C14 | C15 | H10 | 25.9° | 60.0° |
| C14 | O13 | C8 | H47 | 56.0° | 30.1° |
| O16 | C14 | C15 | C16 | 32.9° | 0.0° |
| O16 | C14 | C15 | H9 | 87.0° | 120.1° |
| O16 | C14 | C15 | H10 | 152.8° | 120.0° |
| C8 | C9 | O14 | H48 | 120.4° | 120.0° |
| C8 | C9 | O14 | H49 | 120.4° | 119.9° |
| C8 | C9 | O14 | C10 | 126.0° | 180.0° |
| C9 | C8 | C7 | H45 | 63.7° | 65.0° |
| C9 | C8 | C7 | H46 | 55.8° | 175.0° |
| C8 | C9 | H48 | H49 | 118.8° | 120.0° |
| C14 | C15 | C16 | H9 | 119.9° | 120.0° |
| C14 | C15 | C16 | H10 | 119.9° | 120.0° |
| C14 | C15 | C16 | C17 | 167.6° | 180.0° |
| C14 | C15 | H9 | H10 | 120.2° | 119.9° |
| C14 | C15 | C16 | H11 | 72.6° | 60.0° |
| C14 | C15 | C16 | H12 | 47.8° | 60.1° |
| C9 | O14 | C10 | O15 | 6.8° | 0.0° |
| C9 | O14 | C10 | C11 | 173.5° | 180.0° |
| O14 | C9 | C8 | H47 | 35.1° | 175.0° |
| O14 | C9 | H48 | H49 | 118.9° | 120.1° |
| C15 | C16 | C17 | H11 | 119.8° | 120.0° |
| C15 | C16 | C17 | H12 | 119.8° | 120.0° |
| C15 | C16 | C17 | C18 | 133.8° | 180.0° |
| C16 | C15 | H9 | H10 | 120.2° | 120.0° |
| C15 | C16 | H11 | H12 | 120.6° | 120.0° |
| C15 | C16 | C17 | H13 | 106.0° | 59.9° |
| C15 | C16 | C17 | H14 | 13.5° | 60.0° |
| O14 | C10 | O15 | C11 | 179.7° | 180.0° |
| O14 | C10 | C11 | C12 | 175.5° | 180.0° |
| O14 | C10 | C11 | H2 | 64.4° | 60.0° |
| O14 | C10 | C11 | H3 | 55.5° | 60.0° |
| C10 | O14 | C9 | H48 | 5.6° | 60.0° |
| C10 | O14 | C9 | H49 | 113.6° | 60.1° |
| O15 | C10 | C11 | C12 | 4.8° | 0.0° |
| O15 | C10 | C11 | H2 | 115.3° | 120.0° |
| O15 | C10 | C11 | H3 | 124.8° | 120.0° |
| C16 | C17 | C18 | H13 | 120.3° | 120.0° |
| C16 | C17 | C18 | H14 | 120.3° | 120.0° |
| C16 | C17 | C18 | C19 | 166.3° | 180.0° |
| C17 | C16 | C15 | H9 | 47.6° | 60.0° |
| C17 | C16 | C15 | H10 | 72.5° | 60.0° |
| C17 | C16 | H11 | H12 | 120.5° | 120.0° |
| C16 | C17 | H13 | H14 | 119.2° | 120.0° |
| C16 | C17 | C18 | H15 | 46.5° | 60.0° |
| C16 | C17 | C18 | H16 | 74.0° | 60.0° |
| C10 | C11 | C12 | H2 | 120.1° | 120.0° |
| C10 | C11 | C12 | H3 | 120.0° | 120.0° |
| C10 | C11 | C12 | C13 | 178.1° | 180.0° |
| C10 | C11 | H2 | H3 | 119.8° | 120.0° |
| C10 | C11 | C12 | H4 | 58.3° | 60.0° |
| C10 | C11 | C12 | H5 | 62.1° | 60.0° |
| C17 | C18 | C19 | H15 | 119.8° | 120.0° |
| C17 | C18 | C19 | H16 | 119.8° | 119.9° |
| C17 | C18 | C19 | C20 | 163.9° | 180.0° |
| C18 | C17 | C16 | H11 | 13.9° | 60.0° |
| C18 | C17 | C16 | H12 | 106.4° | 60.0° |
| C18 | C17 | H13 | H14 | 119.2° | 120.0° |
| C17 | C18 | H15 | H16 | 120.6° | 120.0° |
| C17 | C18 | C19 | H17 | 76.2° | 60.0° |
| C17 | C18 | C19 | H18 | 43.9° | 60.0° |
| C11 | C12 | C13 | H4 | 119.8° | 120.0° |
| C11 | C12 | C13 | H5 | 119.8° | 120.0° |
| C12 | C11 | H2 | H3 | 119.8° | 120.0° |
| C11 | C12 | H4 | H5 | 120.6° | 120.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | H7 | 60.0° | 60.0° |
| C11 | C12 | C13 | H8 | 60.0° | 60.0° |
| C13 | C12 | C11 | H2 | 61.9° | 60.0° |
| C13 | C12 | C11 | H3 | 58.0° | 60.0° |
| C13 | C12 | H4 | H5 | 120.6° | 120.0° |
| C12 | C13 | H6 | H7 | 120.0° | 120.0° |
| C12 | C13 | H6 | H8 | 120.0° | 120.0° |
| C12 | C13 | H7 | H8 | 120.0° | 120.0° |
| C18 | C19 | C20 | H17 | 120.0° | 120.0° |
| C18 | C19 | C20 | H18 | 120.0° | 119.9° |
| C18 | C19 | C20 | C21 | 147.4° | 180.0° |
| C19 | C18 | C17 | H13 | 73.5° | 60.0° |
| C19 | C18 | C17 | H14 | 46.0° | 60.0° |
| C19 | C18 | H15 | H16 | 120.6° | 120.0° |
| C18 | C19 | H17 | H18 | 120.1° | 120.0° |
| C18 | C19 | C20 | H20 | 92.8° | 60.0° |
| C18 | C19 | C20 | H21 | 27.6° | 60.0° |
| C19 | C20 | C21 | H20 | 119.8° | 120.1° |
| C19 | C20 | C21 | H21 | 119.8° | 119.9° |
| C19 | C20 | C21 | C22 | 179.7° | 180.0° |
| C20 | C19 | C18 | H15 | 44.1° | 60.0° |
| C20 | C19 | C18 | H16 | 76.4° | 60.1° |
| C20 | C19 | H17 | H18 | 120.1° | 120.0° |
| C19 | C20 | H20 | H21 | 120.5° | 120.0° |
| C19 | C20 | C21 | H22 | 59.5° | 59.9° |
| C19 | C20 | C21 | H23 | 60.2° | 60.0° |
| C20 | C21 | C22 | H22 | 120.1° | 120.1° |
| C20 | C21 | C22 | H23 | 120.2° | 119.9° |
| C20 | C21 | C22 | C23 | 148.9° | 180.0° |
| C21 | C20 | C19 | H17 | 27.4° | 60.0° |
| C21 | C20 | C19 | H18 | 92.6° | 60.1° |
| C21 | C20 | H20 | H21 | 120.5° | 120.0° |
| C20 | C21 | H22 | H23 | 119.6° | 119.9° |
| C20 | C21 | C22 | H24 | 29.3° | 60.0° |
| C20 | C21 | C22 | H25 | 91.4° | 60.1° |
| C21 | C22 | C23 | H24 | 119.7° | 120.0° |
| C21 | C22 | C23 | H25 | 119.7° | 119.9° |
| C21 | C22 | C23 | C24 | 170.1° | 180.0° |
| C22 | C21 | C20 | H20 | 60.5° | 59.9° |
| C22 | C21 | C20 | H21 | 59.8° | 60.1° |
| C22 | C21 | H22 | H23 | 119.5° | 120.0° |
| C21 | C22 | H24 | H25 | 121.0° | 120.0° |
| C21 | C22 | C23 | H26 | 49.9° | 60.0° |
| C21 | C22 | C23 | H27 | 69.7° | 60.0° |
| C22 | C23 | C24 | H26 | 120.1° | 120.0° |
| C22 | C23 | C24 | H27 | 120.2° | 120.0° |
| C22 | C23 | C24 | C25 | 85.2° | 180.0° |
| C23 | C22 | C21 | H22 | 90.9° | 60.0° |
| C23 | C22 | C21 | H23 | 28.8° | 60.0° |
| C23 | C22 | H24 | H25 | 121.0° | 120.0° |
| C22 | C23 | H26 | H27 | 119.5° | 120.0° |
| C22 | C23 | C24 | H28 | 34.9° | 60.0° |
| C22 | C23 | C24 | H29 | 154.7° | 60.0° |
| C23 | C24 | C25 | H28 | 120.1° | 120.1° |
| C23 | C24 | C25 | H29 | 120.1° | 119.9° |
| C23 | C24 | C25 | C26 | 159.7° | 180.0° |
| C24 | C23 | C22 | H24 | 70.3° | 60.0° |
| C24 | C23 | C22 | H25 | 50.4° | 60.1° |
| C24 | C23 | H26 | H27 | 119.5° | 120.0° |
| C23 | C24 | H28 | H29 | 119.7° | 120.0° |
| C23 | C24 | C25 | H30 | 39.8° | 60.0° |
| C23 | C24 | C25 | H31 | 80.3° | 60.1° |
| C24 | C25 | C26 | H30 | 120.0° | 120.0° |
| C24 | C25 | C26 | H31 | 120.0° | 119.9° |
| C24 | C25 | C26 | C27 | 74.8° | 180.0° |
| C25 | C24 | C23 | H26 | 154.6° | 60.0° |
| C25 | C24 | C23 | H27 | 34.9° | 60.1° |
| C25 | C24 | H28 | H29 | 119.7° | 120.0° |
| C24 | C25 | H30 | H31 | 120.0° | 120.1° |
| C24 | C25 | C26 | H32 | 45.8° | 60.0° |
| C24 | C25 | C26 | H33 | 164.6° | 60.1° |
| C25 | C26 | C27 | H32 | 120.6° | 120.0° |
| C25 | C26 | C27 | H33 | 120.6° | 119.9° |
| C25 | C26 | C27 | C28 | 178.6° | 180.0° |
| C26 | C25 | C24 | H28 | 80.2° | 60.0° |
| C26 | C25 | C24 | H29 | 39.6° | 60.1° |
| C26 | C25 | H30 | H31 | 120.1° | 120.0° |
| C25 | C26 | H32 | H33 | 118.2° | 120.0° |
| C25 | C26 | C27 | H34 | 58.9° | 60.0° |
| C25 | C26 | C27 | H35 | 61.7° | 60.1° |
| C26 | C27 | C28 | H34 | 119.7° | 120.1° |
| C26 | C27 | C28 | H35 | 119.7° | 120.0° |
| C26 | C27 | C28 | C29 | 136.0° | 180.0° |
| C27 | C26 | C25 | H30 | 165.2° | 60.0° |
| C27 | C26 | C25 | H31 | 45.2° | 60.1° |
| C27 | C26 | H32 | H33 | 118.2° | 120.1° |
| C26 | C27 | H34 | H35 | 120.8° | 120.1° |
| C26 | C27 | C28 | H36 | 104.0° | 59.9° |
| C26 | C27 | C28 | H37 | 16.0° | 60.1° |
| C27 | C28 | C29 | H36 | 120.0° | 120.1° |
| C27 | C28 | C29 | H37 | 120.0° | 120.0° |
| C28 | C27 | C26 | H32 | 60.8° | 60.0° |
| C28 | C27 | C26 | H33 | 58.0° | 60.1° |
| C28 | C27 | H34 | H35 | 120.8° | 119.9° |
| C27 | C28 | H36 | H37 | 120.0° | 120.0° |
| C27 | C28 | C29 | H38 | 180.0° | 180.0° |
| C27 | C28 | C29 | H39 | 60.0° | 60.0° |
| C27 | C28 | C29 | H40 | 60.0° | 60.1° |
| C29 | C28 | C27 | H34 | 16.3° | 59.9° |
| C29 | C28 | C27 | H35 | 104.3° | 60.0° |
| C29 | C28 | H36 | H37 | 119.9° | 120.0° |
| C28 | C29 | H38 | H39 | 120.0° | 120.0° |
| C28 | C29 | H38 | H40 | 120.0° | 119.9° |
| C28 | C29 | H39 | H40 | 120.0° | 120.0° |
| H1 | C1 | C2 | H19 | 53.8° | 60.0° |
| H1 | C1 | C6 | H44 | 51.8° | 60.0° |
| H2 | C11 | C12 | H4 | 178.3° | 180.0° |
| H2 | C11 | C12 | H5 | 57.9° | 60.0° |
| H3 | C11 | C12 | H4 | 61.8° | 60.0° |
| H3 | C11 | C12 | H5 | 177.8° | 180.0° |
| H4 | C12 | C13 | H6 | 60.2° | 60.0° |
| H4 | C12 | C13 | H7 | 179.8° | 180.0° |
| H4 | C12 | C13 | H8 | 59.8° | 60.0° |
| H5 | C12 | C13 | H6 | 60.3° | 60.0° |
| H5 | C12 | C13 | H7 | 59.8° | 60.0° |
| H5 | C12 | C13 | H8 | 179.8° | 180.0° |
| H6 | C13 | H7 | H8 | 120.0° | 120.0° |
| H9 | C15 | C16 | H11 | 167.4° | 180.0° |
| H9 | C15 | C16 | H12 | 72.2° | 60.0° |
| H10 | C15 | C16 | H11 | 47.3° | 60.0° |
| H10 | C15 | C16 | H12 | 167.7° | 180.0° |
| H11 | C16 | C17 | H13 | 134.2° | 180.0° |
| H11 | C16 | C17 | H14 | 106.3° | 60.0° |
| H12 | C16 | C17 | H13 | 13.8° | 60.0° |
| H12 | C16 | C17 | H14 | 133.3° | 180.0° |
| H13 | C17 | C18 | H15 | 166.7° | 180.0° |
| H13 | C17 | C18 | H16 | 46.3° | 60.0° |
| H14 | C17 | C18 | H15 | 73.8° | 60.0° |
| H14 | C17 | C18 | H16 | 165.8° | 180.0° |
| H15 | C18 | C19 | H17 | 164.1° | 180.0° |
| H15 | C18 | C19 | H18 | 75.9° | 60.0° |
| H16 | C18 | C19 | H17 | 43.6° | 60.0° |
| H16 | C18 | C19 | H18 | 163.7° | 180.0° |
| H17 | C19 | C20 | H20 | 147.2° | 180.0° |
| H17 | C19 | C20 | H21 | 92.4° | 60.0° |
| H18 | C19 | C20 | H20 | 27.2° | 60.0° |
| H18 | C19 | C20 | H21 | 147.6° | 179.9° |
| H19 | C2 | C3 | H41 | 67.8° | 60.0° |
| H19 | C2 | O2 | H52 | 60.9° | 60.1° |
| H20 | C20 | C21 | H22 | 179.3° | 180.0° |
| H20 | C20 | C21 | H23 | 59.6° | 60.1° |
| H21 | C20 | C21 | H22 | 60.3° | 60.0° |
| H21 | C20 | C21 | H23 | 180.0° | 180.0° |
| H22 | C21 | C22 | H24 | 149.4° | 180.0° |
| H22 | C21 | C22 | H25 | 28.8° | 60.0° |
| H23 | C21 | C22 | H24 | 90.9° | 60.0° |
| H23 | C21 | C22 | H25 | 148.4° | 180.0° |
| H24 | C22 | C23 | H26 | 169.6° | 180.0° |
| H24 | C22 | C23 | H27 | 49.9° | 60.0° |
| H25 | C22 | C23 | H26 | 69.7° | 59.9° |
| H25 | C22 | C23 | H27 | 170.6° | 179.9° |
| H26 | C23 | C24 | H28 | 85.3° | 180.0° |
| H26 | C23 | C24 | H29 | 34.5° | 60.0° |
| H27 | C23 | C24 | H28 | 155.0° | 60.0° |
| H27 | C23 | C24 | H29 | 85.2° | 180.0° |
| H28 | C24 | C25 | H30 | 159.8° | 179.9° |
| H28 | C24 | C25 | H31 | 39.8° | 60.0° |
| H29 | C24 | C25 | H30 | 80.3° | 59.9° |
| H29 | C24 | C25 | H31 | 159.6° | 180.0° |
| H30 | C25 | C26 | H32 | 74.2° | 180.0° |
| H30 | C25 | C26 | H33 | 44.6° | 59.9° |
| H31 | C25 | C26 | H32 | 165.8° | 59.9° |
| H31 | C25 | C26 | H33 | 75.4° | 180.0° |
| H32 | C26 | C27 | H34 | 179.5° | 180.0° |
| H32 | C26 | C27 | H35 | 58.9° | 59.9° |
| H33 | C26 | C27 | H34 | 61.7° | 59.9° |
| H33 | C26 | C27 | H35 | 177.7° | 180.0° |
| H34 | C27 | C28 | H36 | 136.3° | 180.0° |
| H34 | C27 | C28 | H37 | 103.7° | 60.0° |
| H35 | C27 | C28 | H36 | 15.7° | 60.0° |
| H35 | C27 | C28 | H37 | 135.7° | 180.0° |
| H36 | C28 | C29 | H38 | 60.0° | 59.9° |
| H36 | C28 | C29 | H39 | 180.0° | 180.0° |
| H36 | C28 | C29 | H40 | 60.0° | 60.0° |
| H37 | C28 | C29 | H38 | 60.0° | 60.0° |
| H37 | C28 | C29 | H39 | 60.0° | 60.0° |
| H37 | C28 | C29 | H40 | 180.0° | 179.9° |
| H38 | C29 | H39 | H40 | 120.0° | 120.0° |
| H41 | C3 | C4 | H42 | 51.1° | 60.0° |
| H42 | C4 | C5 | H43 | 171.3° | 180.0° |
| H42 | C4 | O4 | H53 | 118.6° | 60.0° |
| H43 | C5 | C6 | H44 | 50.2° | 60.0° |
| H43 | C5 | O5 | H54 | 60.3° | 59.9° |
| H44 | C6 | O6 | H55 | 61.2° | 60.1° |
| H45 | C7 | C8 | H47 | 53.7° | 55.1° |
| H46 | C7 | C8 | H47 | 173.2° | 65.0° |
| H47 | C8 | C9 | H48 | 85.3° | 65.0° |
| H47 | C8 | C9 | H49 | 155.5° | 55.0° |
