A1BY8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C26 | C24 | sing | 1.53Å | 1.53Å | |
| C27 | O5 | sing | 1.43Å | 1.46Å | |
| C27 | C24 | sing | 1.53Å | 1.53Å | |
| O5 | P1 | sing | 1.61Å | 1.62Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.56Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| P1 | O6 | doub | 1.48Å | 1.52Å | |
| P1 | O8 | sing | 1.61Å | 1.52Å | |
| O3 | C22 | doub | 1.21Å | 1.22Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.51Å | 1.54Å | |
| C23 | O4 | sing | 1.43Å | 1.42Å | |
| C22 | N3 | sing | 1.35Å | 1.32Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N3 | C21 | sing | 1.46Å | 1.45Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.50Å | |
| C20 | C19 | sing | 1.51Å | 1.50Å | |
| C17 | N1 | sing | 1.46Å | 1.45Å | |
| C17 | C18 | sing | 1.53Å | 1.47Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| N1 | C16 | sing | 1.35Å | 1.39Å | |
| C16 | O1 | doub | 1.21Å | 1.32Å | |
| C19 | N2 | sing | 1.35Å | 1.34Å | |
| C19 | O2 | doub | 1.21Å | 1.24Å | |
| N2 | C18 | sing | 1.47Å | 1.45Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| N3 | H27 | sing | 0.97Å | 1.00Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C15 | BR1 | sing | 1.97Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C2 | H37 | sing | 1.09Å | 1.10Å | |
| C2 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C26 | H48 | sing | 1.09Å | 1.10Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.09Å | 1.10Å | |
| C27 | H51 | sing | 1.09Å | 1.10Å | |
| O4 | H52 | sing | 0.97Å | 0.95Å | |
| O8 | H54 | sing | 0.97Å | 0.95Å | |
| C15 | H31 | sing | 1.09Å | 1.10Å | |
| P1 | O7 | sing | 1.61Å | 1.61Å | |
| O7 | H32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 114.5° | 109.4° |
| C8 | C7 | C6 | 116.0° | 109.4° |
| C8 | C7 | H11 | 107.8° | 109.5° |
| C8 | C7 | H12 | 107.8° | 109.5° |
| C7 | C8 | H13 | 108.2° | 109.5° |
| C7 | C8 | H14 | 108.2° | 109.5° |
| C8 | C9 | C10 | 119.3° | 109.5° |
| C9 | C8 | H13 | 108.2° | 109.5° |
| C9 | C8 | H14 | 108.2° | 109.5° |
| C8 | C9 | H15 | 107.0° | 109.5° |
| C8 | C9 | H16 | 107.0° | 109.5° |
| C7 | C6 | C5 | 114.2° | 109.5° |
| C7 | C6 | H7 | 108.2° | 109.5° |
| C7 | C6 | H8 | 108.3° | 109.5° |
| C6 | C7 | H11 | 107.8° | 109.5° |
| C6 | C7 | H12 | 107.8° | 109.5° |
| C6 | C5 | C4 | 116.0° | 109.5° |
| C6 | C5 | H5 | 107.8° | 109.5° |
| C6 | C5 | H6 | 107.8° | 109.5° |
| C5 | C6 | H7 | 108.3° | 109.5° |
| C5 | C6 | H8 | 108.3° | 109.5° |
| C5 | C4 | C3 | 114.2° | 109.5° |
| C5 | C4 | H1 | 108.3° | 109.5° |
| C5 | C4 | H2 | 108.3° | 109.5° |
| C4 | C5 | H5 | 107.8° | 109.5° |
| C4 | C5 | H6 | 107.8° | 109.5° |
| C1 | C2 | C3 | 115.0° | 109.4° |
| C2 | C1 | H28 | 109.5° | 109.5° |
| C2 | C1 | H29 | 109.5° | 109.5° |
| C2 | C1 | H30 | 109.4° | 109.5° |
| C1 | C2 | H37 | 108.1° | 109.5° |
| C1 | C2 | H38 | 108.1° | 109.5° |
| C4 | C3 | C2 | 115.8° | 109.5° |
| C3 | C4 | H1 | 108.3° | 109.4° |
| C3 | C4 | H2 | 108.3° | 109.5° |
| C4 | C3 | H25 | 107.8° | 109.5° |
| C4 | C3 | H26 | 107.9° | 109.5° |
| C2 | C3 | H25 | 107.9° | 109.5° |
| C2 | C3 | H26 | 107.9° | 109.5° |
| C3 | C2 | H37 | 108.1° | 109.5° |
| C3 | C2 | H38 | 108.1° | 109.5° |
| C9 | C10 | C11 | 113.6° | 109.5° |
| C10 | C9 | H15 | 106.9° | 109.5° |
| C10 | C9 | H16 | 107.0° | 109.5° |
| C9 | C10 | H17 | 108.4° | 109.4° |
| C9 | C10 | H18 | 108.4° | 109.5° |
| C10 | C11 | C12 | 116.8° | 109.5° |
| C10 | C11 | H9 | 107.6° | 109.5° |
| C10 | C11 | H10 | 107.6° | 109.4° |
| C11 | C10 | H17 | 108.5° | 109.5° |
| C11 | C10 | H18 | 108.4° | 109.5° |
| C26 | C24 | C27 | 102.8° | 109.4° |
| C26 | C24 | C25 | 105.2° | 109.5° |
| C26 | C24 | C23 | 114.9° | 109.5° |
| C24 | C26 | H47 | 109.5° | 109.4° |
| C24 | C26 | H48 | 109.5° | 109.5° |
| C24 | C26 | H49 | 109.4° | 109.5° |
| O5 | C27 | C24 | 121.7° | 109.5° |
| C27 | O5 | P1 | 122.1° | 123.0° |
| O5 | C27 | H50 | 106.3° | 109.5° |
| O5 | C27 | H51 | 106.4° | 109.4° |
| C27 | C24 | C25 | 107.9° | 109.5° |
| C27 | C24 | C23 | 114.6° | 109.5° |
| C24 | C27 | H50 | 106.3° | 109.5° |
| C24 | C27 | H51 | 106.3° | 109.5° |
| O5 | P1 | O6 | 106.8° | 109.5° |
| O5 | P1 | O8 | 109.8° | 109.5° |
| O5 | P1 | O7 | 113.6° | 109.4° |
| C25 | C24 | C23 | 110.6° | 109.5° |
| C24 | C25 | H44 | 109.5° | 109.4° |
| C24 | C25 | H45 | 109.5° | 109.5° |
| C24 | C25 | H46 | 109.5° | 109.5° |
| C24 | C23 | C22 | 122.4° | 109.5° |
| C24 | C23 | O4 | 104.9° | 109.5° |
| C24 | C23 | H43 | 106.9° | 109.5° |
| C11 | C12 | C13 | 115.0° | 109.5° |
| C12 | C11 | H9 | 107.6° | 109.5° |
| C12 | C11 | H10 | 107.6° | 109.5° |
| C11 | C12 | H19 | 108.1° | 109.5° |
| C11 | C12 | H20 | 108.1° | 109.5° |
| O6 | P1 | O8 | 113.4° | 109.5° |
| O6 | P1 | O7 | 109.9° | 109.5° |
| P1 | O8 | H54 | 109.5° | 114.0° |
| O8 | P1 | O7 | 103.5° | 109.5° |
| O3 | C22 | C23 | 121.8° | 120.0° |
| O3 | C22 | N3 | 121.1° | 120.0° |
| C12 | C13 | C14 | 115.5° | 109.5° |
| C13 | C12 | H19 | 108.1° | 109.5° |
| C13 | C12 | H20 | 108.1° | 109.5° |
| C12 | C13 | H21 | 108.0° | 109.5° |
| C12 | C13 | H22 | 107.9° | 109.5° |
| C22 | C23 | O4 | 106.4° | 109.5° |
| C23 | C22 | N3 | 116.9° | 120.0° |
| C22 | C23 | H43 | 107.2° | 109.5° |
| O4 | C23 | H43 | 108.6° | 109.4° |
| C23 | O4 | H52 | 109.5° | 113.9° |
| C22 | N3 | C21 | 120.0° | 120.0° |
| C22 | N3 | H27 | 120.0° | 120.0° |
| C13 | C14 | C15 | 113.7° | 109.5° |
| C13 | C14 | H3 | 108.4° | 109.5° |
| C13 | C14 | H4 | 108.4° | 109.5° |
| C14 | C13 | H21 | 107.9° | 109.5° |
| C14 | C13 | H22 | 108.0° | 109.5° |
| N3 | C21 | C20 | 112.7° | 109.5° |
| C21 | N3 | H27 | 120.0° | 120.1° |
| N3 | C21 | H41 | 108.6° | 109.5° |
| N3 | C21 | H42 | 108.6° | 109.5° |
| C14 | C15 | C16 | 112.4° | 109.5° |
| C15 | C14 | H3 | 108.4° | 109.5° |
| C15 | C14 | H4 | 108.4° | 109.4° |
| C14 | C15 | BR1 | 104.2° | 109.4° |
| C14 | C15 | H31 | 109.3° | 109.5° |
| C21 | C20 | C19 | 99.1° | 109.5° |
| C21 | C20 | H39 | 112.0° | 109.5° |
| C21 | C20 | H40 | 112.0° | 109.4° |
| C20 | C21 | H41 | 108.7° | 109.5° |
| C20 | C21 | H42 | 108.6° | 109.5° |
| C20 | C19 | N2 | 117.6° | 120.0° |
| C20 | C19 | O2 | 119.8° | 119.9° |
| C19 | C20 | H39 | 112.0° | 109.5° |
| C19 | C20 | H40 | 112.0° | 109.4° |
| N1 | C17 | C18 | 97.7° | 109.5° |
| C17 | N1 | C16 | 111.5° | 120.0° |
| C17 | N1 | H23 | 124.3° | 120.0° |
| N1 | C17 | H33 | 112.3° | 109.5° |
| N1 | C17 | H34 | 112.3° | 109.4° |
| C17 | C18 | N2 | 97.5° | 109.5° |
| C18 | C17 | H33 | 112.3° | 109.5° |
| C18 | C17 | H34 | 112.3° | 109.4° |
| C17 | C18 | H35 | 112.4° | 109.5° |
| C17 | C18 | H36 | 112.4° | 109.5° |
| C15 | C16 | N1 | 117.7° | 120.0° |
| C15 | C16 | O1 | 115.3° | 120.0° |
| C16 | C15 | BR1 | 104.3° | 109.5° |
| C16 | C15 | H31 | 109.4° | 109.5° |
| N1 | C16 | O1 | 126.8° | 120.0° |
| C16 | N1 | H23 | 124.2° | 120.0° |
| N2 | C19 | O2 | 122.1° | 120.0° |
| C19 | N2 | C18 | 113.3° | 120.0° |
| C19 | N2 | H24 | 123.4° | 120.0° |
| C18 | N2 | H24 | 123.3° | 120.0° |
| N2 | C18 | H35 | 112.4° | 109.5° |
| N2 | C18 | H36 | 112.4° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.5° | 109.4° |
| H25 | C3 | H26 | 109.5° | 109.4° |
| H28 | C1 | H29 | 109.4° | 109.5° |
| H28 | C1 | H30 | 109.5° | 109.5° |
| H29 | C1 | H30 | 109.5° | 109.5° |
| BR1 | C15 | H31 | 117.2° | 109.5° |
| H33 | C17 | H34 | 109.5° | 109.4° |
| H35 | C18 | H36 | 109.5° | 109.5° |
| H37 | C2 | H38 | 109.5° | 109.5° |
| H39 | C20 | H40 | 109.5° | 109.5° |
| H41 | C21 | H42 | 109.5° | 109.5° |
| H44 | C25 | H45 | 109.5° | 109.5° |
| H44 | C25 | H46 | 109.5° | 109.5° |
| H45 | C25 | H46 | 109.4° | 109.5° |
| H47 | C26 | H48 | 109.5° | 109.4° |
| H47 | C26 | H49 | 109.5° | 109.5° |
| H48 | C26 | H49 | 109.5° | 109.5° |
| H50 | C27 | H51 | 109.4° | 109.4° |
| P1 | O7 | H32 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H13 | 120.7° | 120.0° |
| C7 | C8 | C9 | H14 | 120.7° | 120.0° |
| C8 | C7 | C6 | H11 | 121.0° | 120.0° |
| C8 | C7 | C6 | H12 | 121.0° | 120.0° |
| C8 | C7 | C6 | C5 | 154.1° | 180.0° |
| C7 | C8 | C9 | C10 | 131.3° | 180.0° |
| C8 | C7 | C6 | H7 | 33.4° | 60.0° |
| C8 | C7 | C6 | H8 | 85.2° | 60.0° |
| C8 | C7 | H11 | H12 | 117.1° | 120.0° |
| C7 | C8 | H13 | H14 | 117.7° | 120.0° |
| C7 | C8 | C9 | H15 | 9.9° | 60.0° |
| C7 | C8 | C9 | H16 | 107.3° | 60.0° |
| C9 | C8 | C7 | C6 | 37.4° | 180.0° |
| C8 | C9 | C10 | H15 | 121.4° | 120.0° |
| C8 | C9 | C10 | H16 | 121.4° | 120.0° |
| C8 | C9 | C10 | C11 | 177.4° | 180.0° |
| C9 | C8 | C7 | H11 | 83.5° | 60.0° |
| C9 | C8 | C7 | H12 | 158.4° | 60.0° |
| C9 | C8 | H13 | H14 | 117.7° | 120.0° |
| C8 | C9 | H15 | H16 | 115.6° | 120.0° |
| C8 | C9 | C10 | H17 | 61.9° | 60.0° |
| C8 | C9 | C10 | H18 | 56.8° | 60.0° |
| C7 | C6 | C5 | H7 | 120.7° | 120.0° |
| C7 | C6 | C5 | H8 | 120.7° | 120.0° |
| C7 | C6 | C5 | C4 | 164.6° | 180.0° |
| C7 | C6 | C5 | H5 | 43.7° | 60.0° |
| C7 | C6 | C5 | H6 | 74.4° | 60.0° |
| C7 | C6 | H7 | H8 | 117.8° | 120.0° |
| C6 | C7 | H11 | H12 | 117.0° | 120.0° |
| C6 | C7 | C8 | H13 | 83.3° | 60.0° |
| C6 | C7 | C8 | H14 | 158.2° | 60.0° |
| C6 | C5 | C4 | H5 | 121.0° | 120.0° |
| C6 | C5 | C4 | H6 | 120.9° | 120.0° |
| C6 | C5 | C4 | C3 | 162.3° | 180.0° |
| C6 | C5 | C4 | H1 | 41.6° | 60.0° |
| C6 | C5 | C4 | H2 | 77.0° | 60.0° |
| C6 | C5 | H5 | H6 | 117.0° | 120.0° |
| C5 | C6 | H7 | H8 | 117.9° | 120.0° |
| C5 | C6 | C7 | H11 | 84.9° | 60.0° |
| C5 | C6 | C7 | H12 | 33.1° | 60.0° |
| C5 | C4 | C3 | H1 | 120.7° | 120.0° |
| C5 | C4 | C3 | H2 | 120.7° | 120.0° |
| C5 | C4 | C3 | C2 | 118.5° | 180.0° |
| C5 | C4 | H1 | H2 | 117.8° | 120.0° |
| C4 | C5 | H5 | H6 | 117.0° | 120.0° |
| C4 | C5 | C6 | H7 | 74.7° | 60.0° |
| C4 | C5 | C6 | H8 | 44.0° | 60.0° |
| C5 | C4 | C3 | H25 | 2.4° | 60.0° |
| C5 | C4 | C3 | H26 | 120.6° | 60.0° |
| C1 | C2 | C3 | C4 | 147.7° | 180.0° |
| C1 | C2 | C3 | H37 | 120.8° | 120.0° |
| C1 | C2 | C3 | H38 | 120.8° | 120.0° |
| C1 | C2 | C3 | H25 | 26.8° | 60.0° |
| C1 | C2 | C3 | H26 | 91.3° | 60.0° |
| C2 | C1 | H28 | H29 | 120.0° | 120.0° |
| C2 | C1 | H28 | H30 | 120.0° | 120.0° |
| C2 | C1 | H29 | H30 | 120.0° | 120.0° |
| C1 | C2 | H37 | H38 | 117.5° | 120.0° |
| C4 | C3 | C2 | H25 | 120.9° | 120.0° |
| C4 | C3 | C2 | H26 | 121.0° | 120.0° |
| C3 | C4 | H1 | H2 | 117.9° | 120.0° |
| C3 | C4 | C5 | H5 | 76.8° | 60.0° |
| C3 | C4 | C5 | H6 | 41.3° | 60.0° |
| C4 | C3 | H25 | H26 | 117.1° | 120.0° |
| C4 | C3 | C2 | H37 | 26.9° | 60.0° |
| C4 | C3 | C2 | H38 | 91.4° | 60.0° |
| C2 | C3 | C4 | H1 | 120.8° | 60.0° |
| C2 | C3 | C4 | H2 | 2.2° | 60.0° |
| C2 | C3 | H25 | H26 | 117.1° | 120.0° |
| C3 | C2 | C1 | H28 | 180.0° | 60.0° |
| C3 | C2 | C1 | H29 | 60.0° | 180.0° |
| C3 | C2 | C1 | H30 | 60.0° | 60.0° |
| C3 | C2 | H37 | H38 | 117.5° | 120.1° |
| C9 | C10 | C11 | H17 | 120.6° | 120.0° |
| C9 | C10 | C11 | H18 | 120.6° | 120.0° |
| C9 | C10 | C11 | C12 | 155.9° | 180.0° |
| C9 | C10 | C11 | H9 | 34.8° | 60.0° |
| C9 | C10 | C11 | H10 | 83.1° | 60.0° |
| C10 | C9 | C8 | H13 | 108.0° | 60.0° |
| C10 | C9 | C8 | H14 | 10.6° | 60.0° |
| C10 | C9 | H15 | H16 | 115.5° | 120.0° |
| C9 | C10 | H17 | H18 | 118.1° | 120.0° |
| C10 | C11 | C12 | H9 | 121.1° | 120.0° |
| C10 | C11 | C12 | H10 | 121.1° | 120.0° |
| C10 | C11 | C12 | C13 | 164.3° | NaN° |
| C10 | C11 | H9 | H10 | 116.7° | 119.9° |
| C11 | C10 | C9 | H15 | 56.0° | 60.0° |
| C11 | C10 | C9 | H16 | 61.2° | 60.0° |
| C11 | C10 | H17 | H18 | 118.2° | 120.0° |
| C10 | C11 | C12 | H19 | 74.9° | 60.0° |
| C10 | C11 | C12 | H20 | 43.5° | 60.0° |
| C26 | C24 | C27 | O5 | 156.0° | 60.0° |
| C26 | C24 | C27 | C25 | 110.8° | 120.0° |
| C26 | C24 | C27 | C23 | 125.5° | 120.0° |
| C26 | C24 | C25 | C23 | 124.7° | 120.0° |
| C26 | C24 | C23 | C22 | 16.2° | 54.1° |
| C26 | C24 | C23 | O4 | 137.2° | 66.0° |
| C26 | C24 | C23 | H43 | 107.6° | 174.1° |
| C26 | C24 | C25 | H44 | 180.0° | 55.6° |
| C26 | C24 | C25 | H45 | 60.0° | 64.3° |
| C26 | C24 | C25 | H46 | 60.0° | 175.6° |
| C24 | C26 | H47 | H48 | 120.0° | 119.9° |
| C24 | C26 | H47 | H49 | 120.0° | 120.0° |
| C24 | C26 | H48 | H49 | 120.0° | 120.1° |
| C26 | C24 | C27 | H50 | 82.3° | 60.1° |
| C26 | C24 | C27 | H51 | 34.2° | 180.0° |
| O5 | C27 | C24 | H50 | 121.7° | 120.1° |
| O5 | C27 | C24 | H51 | 121.7° | 120.0° |
| O5 | C27 | C24 | C25 | 93.2° | 60.0° |
| O5 | C27 | C24 | C23 | 30.5° | 180.0° |
| C27 | O5 | P1 | O6 | 164.1° | 55.0° |
| C27 | O5 | P1 | O8 | 72.6° | 65.0° |
| O5 | C27 | H50 | H51 | 114.5° | 119.9° |
| C27 | O5 | P1 | O7 | 42.8° | 175.0° |
| C24 | C27 | O5 | P1 | 68.4° | 180.0° |
| C27 | C24 | C25 | C23 | 126.1° | 120.0° |
| C27 | C24 | C23 | C22 | 135.1° | 174.0° |
| C27 | C24 | C23 | O4 | 104.0° | 54.0° |
| C27 | C24 | C23 | H43 | 11.2° | 65.9° |
| C27 | C24 | C25 | H44 | 70.8° | 175.6° |
| C27 | C24 | C25 | H45 | 49.2° | 55.6° |
| C27 | C24 | C25 | H46 | 169.2° | 64.4° |
| C27 | C24 | C26 | H47 | 180.0° | 180.0° |
| C27 | C24 | C26 | H48 | 60.0° | 60.1° |
| C27 | C24 | C26 | H49 | 60.0° | 60.0° |
| C24 | C27 | H50 | H51 | 114.4° | 120.0° |
| O5 | P1 | O6 | O8 | 121.1° | 120.0° |
| O5 | P1 | O6 | O7 | 123.7° | 120.0° |
| O5 | P1 | O8 | O7 | 121.6° | 120.0° |
| P1 | O5 | C27 | H50 | 53.4° | 60.0° |
| P1 | O5 | C27 | H51 | 169.9° | 59.9° |
| O5 | P1 | O8 | H54 | 119.3° | 60.0° |
| O5 | P1 | O7 | H32 | 119.6° | 180.0° |
| C25 | C24 | C23 | C22 | 102.6° | 65.9° |
| C25 | C24 | C23 | O4 | 18.3° | 174.0° |
| C25 | C24 | C23 | H43 | 133.5° | 54.1° |
| C24 | C25 | H44 | H45 | 120.0° | 119.9° |
| C24 | C25 | H44 | H46 | 120.0° | 120.0° |
| C24 | C25 | H45 | H46 | 120.0° | 120.0° |
| C25 | C24 | C26 | H47 | 67.1° | 60.0° |
| C25 | C24 | C26 | H48 | 52.9° | 180.0° |
| C25 | C24 | C26 | H49 | 172.9° | 60.0° |
| C25 | C24 | C27 | H50 | 28.5° | 179.9° |
| C25 | C24 | C27 | H51 | 145.0° | 60.0° |
| C24 | C23 | C22 | O3 | 35.6° | 71.7° |
| C24 | C23 | C22 | O4 | 120.2° | 120.1° |
| C24 | C23 | C22 | H43 | 123.7° | 120.0° |
| C24 | C23 | O4 | H43 | 114.0° | 120.0° |
| C24 | C23 | C22 | N3 | 150.2° | 108.2° |
| C23 | C24 | C25 | H44 | 55.3° | 64.4° |
| C23 | C24 | C25 | H45 | 175.3° | 175.6° |
| C23 | C24 | C25 | H46 | 64.7° | 55.6° |
| C23 | C24 | C26 | H47 | 54.8° | 60.0° |
| C23 | C24 | C26 | H48 | 174.8° | 59.9° |
| C23 | C24 | C26 | H49 | 65.3° | 180.0° |
| C23 | C24 | C27 | H50 | 152.2° | 59.9° |
| C23 | C24 | C27 | H51 | 91.2° | 60.0° |
| C24 | C23 | O4 | H52 | 180.0° | 60.0° |
| C11 | C12 | C13 | H19 | 120.8° | 120.0° |
| C11 | C12 | C13 | H20 | 120.8° | 120.0° |
| C11 | C12 | C13 | C14 | 164.5° | 180.0° |
| C12 | C11 | H9 | H10 | 116.6° | 120.1° |
| C12 | C11 | C10 | H17 | 83.5° | 60.0° |
| C12 | C11 | C10 | H18 | 35.3° | 60.0° |
| C11 | C12 | H19 | H20 | 117.5° | 120.0° |
| C11 | C12 | C13 | H21 | 74.6° | 60.0° |
| C11 | C12 | C13 | H22 | 43.6° | 60.0° |
| O6 | P1 | O8 | O7 | 119.0° | 120.0° |
| O6 | P1 | O8 | H54 | 0.0° | 180.0° |
| O6 | P1 | O7 | H32 | 0.0° | 60.0° |
| O8 | P1 | O7 | H32 | 121.4° | 60.0° |
| O3 | C22 | C23 | N3 | 174.2° | 179.9° |
| O3 | C22 | C23 | O4 | 155.9° | 168.2° |
| O3 | C22 | N3 | C21 | 49.3° | 5.1° |
| O3 | C22 | N3 | H27 | 130.8° | 174.9° |
| O3 | C22 | C23 | H43 | 88.1° | 48.3° |
| C12 | C13 | C14 | H21 | 120.9° | 120.1° |
| C12 | C13 | C14 | H22 | 120.9° | 120.0° |
| C12 | C13 | C14 | C15 | 151.2° | NaN° |
| C12 | C13 | C14 | H3 | 88.2° | 60.0° |
| C12 | C13 | C14 | H4 | 30.6° | 60.0° |
| C13 | C12 | C11 | H9 | 43.2° | 60.0° |
| C13 | C12 | C11 | H10 | 74.6° | 60.0° |
| C13 | C12 | H19 | H20 | 117.5° | 120.0° |
| C12 | C13 | H21 | H22 | 117.2° | 120.0° |
| C22 | C23 | O4 | H43 | 115.1° | 120.0° |
| C23 | C22 | N3 | C21 | 136.5° | 174.9° |
| C23 | C22 | N3 | H27 | 43.5° | 5.2° |
| C22 | C23 | O4 | H52 | 49.0° | 60.0° |
| O4 | C23 | C22 | N3 | 29.9° | 11.8° |
| C22 | N3 | C21 | H27 | 180.0° | 180.0° |
| C22 | N3 | C21 | C20 | 116.3° | 180.0° |
| C22 | N3 | C21 | H41 | 4.2° | 60.0° |
| C22 | N3 | C21 | H42 | 123.2° | 60.0° |
| N3 | C22 | C23 | H43 | 86.1° | 131.8° |
| C13 | C14 | C15 | H3 | 120.6° | 120.0° |
| C13 | C14 | C15 | H4 | 120.6° | 120.0° |
| C13 | C14 | C15 | C16 | 174.8° | 175.0° |
| C13 | C14 | H3 | H4 | 118.1° | 120.0° |
| C14 | C13 | C12 | H19 | 43.7° | 60.0° |
| C14 | C13 | C12 | H20 | 74.7° | 60.0° |
| C14 | C13 | H21 | H22 | 117.3° | 120.0° |
| C13 | C14 | C15 | BR1 | 62.5° | 65.0° |
| C13 | C14 | C15 | H31 | 63.5° | 55.0° |
| N3 | C21 | C20 | H41 | 120.5° | 120.0° |
| N3 | C21 | C20 | H42 | 120.5° | 120.0° |
| N3 | C21 | C20 | C19 | 130.3° | 180.0° |
| N3 | C21 | C20 | H39 | 12.0° | 59.9° |
| N3 | C21 | C20 | H40 | 111.4° | 60.1° |
| N3 | C21 | H41 | H42 | 118.5° | 120.0° |
| C14 | C15 | C16 | BR1 | 112.2° | 120.0° |
| C14 | C15 | C16 | H31 | 121.7° | 120.0° |
| C14 | C15 | C16 | N1 | 50.8° | 135.0° |
| C14 | C15 | C16 | O1 | 124.8° | 45.0° |
| C15 | C14 | H3 | H4 | 118.1° | 119.9° |
| C15 | C14 | C13 | H21 | 30.3° | 59.9° |
| C15 | C14 | C13 | H22 | 87.9° | 60.0° |
| C14 | C15 | BR1 | H31 | 120.9° | 120.0° |
| C21 | C20 | C19 | H39 | 118.3° | 120.1° |
| C21 | C20 | C19 | H40 | 118.3° | 120.0° |
| C21 | C20 | C19 | N2 | 99.3° | 180.0° |
| C21 | C20 | C19 | O2 | 72.8° | 0.0° |
| C20 | C21 | N3 | H27 | 63.7° | 0.0° |
| C21 | C20 | H39 | H40 | 124.9° | 120.0° |
| C20 | C21 | H41 | H42 | 118.5° | 120.0° |
| C20 | C19 | N2 | O2 | 171.9° | 180.0° |
| C20 | C19 | N2 | C18 | 130.0° | 180.0° |
| C20 | C19 | N2 | H24 | 50.1° | 0.0° |
| C19 | C20 | H39 | H40 | 124.9° | 119.9° |
| C19 | C20 | C21 | H41 | 109.3° | 60.0° |
| C19 | C20 | C21 | H42 | 9.8° | 60.0° |
| N1 | C17 | C18 | H33 | 118.0° | 120.1° |
| N1 | C17 | C18 | H34 | 118.0° | 119.9° |
| C17 | N1 | C16 | C15 | 118.2° | 180.0° |
| C17 | N1 | C16 | H23 | 180.0° | 180.0° |
| C17 | N1 | C16 | O1 | 56.7° | 0.1° |
| N1 | C17 | C18 | N2 | 54.9° | 180.0° |
| N1 | C17 | H33 | H34 | 125.5° | 120.0° |
| N1 | C17 | C18 | H35 | 63.2° | 60.0° |
| N1 | C17 | C18 | H36 | 172.9° | 60.0° |
| C18 | C17 | N1 | C16 | 116.9° | 180.0° |
| C17 | C18 | N2 | C19 | 132.6° | 180.0° |
| C17 | C18 | N2 | H35 | 118.0° | 120.0° |
| C17 | C18 | N2 | H36 | 118.0° | 120.0° |
| C18 | C17 | N1 | H23 | 63.1° | 0.0° |
| C17 | C18 | N2 | H24 | 47.4° | 0.0° |
| C18 | C17 | H33 | H34 | 125.5° | 120.0° |
| C17 | C18 | H35 | H36 | 125.6° | 120.0° |
| C15 | C16 | N1 | O1 | 174.9° | 179.9° |
| C16 | C15 | C14 | H3 | 64.6° | 55.0° |
| C16 | C15 | C14 | H4 | 54.1° | 65.0° |
| C15 | C16 | N1 | H23 | 61.8° | 0.0° |
| C16 | C15 | BR1 | H31 | 121.1° | 120.0° |
| N1 | C16 | C15 | BR1 | 61.5° | 105.0° |
| C16 | N1 | C17 | H33 | 1.1° | 59.9° |
| C16 | N1 | C17 | H34 | 125.1° | 60.1° |
| N1 | C16 | C15 | H31 | 172.4° | 15.0° |
| O1 | C16 | N1 | H23 | 123.3° | 180.0° |
| O1 | C16 | C15 | BR1 | 123.0° | 74.9° |
| O1 | C16 | C15 | H31 | 3.1° | 165.0° |
| C19 | N2 | C18 | H24 | 180.0° | 180.0° |
| C19 | N2 | C18 | H35 | 109.4° | 60.0° |
| C19 | N2 | C18 | H36 | 14.6° | 60.0° |
| N2 | C19 | C20 | H39 | 142.4° | 59.9° |
| N2 | C19 | C20 | H40 | 18.9° | 60.0° |
| O2 | C19 | N2 | C18 | 41.9° | 0.0° |
| O2 | C19 | N2 | H24 | 138.0° | 180.0° |
| O2 | C19 | C20 | H39 | 45.5° | 120.0° |
| O2 | C19 | C20 | H40 | 169.0° | 120.0° |
| N2 | C18 | C17 | H33 | 172.9° | 59.9° |
| N2 | C18 | C17 | H34 | 63.2° | 60.1° |
| N2 | C18 | H35 | H36 | 125.6° | 120.0° |
| H1 | C4 | C5 | H5 | 162.6° | 60.0° |
| H1 | C4 | C5 | H6 | 79.4° | 180.0° |
| H1 | C4 | C3 | H25 | 118.3° | 179.9° |
| H1 | C4 | C3 | H26 | 0.1° | 60.0° |
| H2 | C4 | C5 | H5 | 43.9° | 180.0° |
| H2 | C4 | C5 | H6 | 162.0° | 60.0° |
| H2 | C4 | C3 | H25 | 123.1° | 60.1° |
| H2 | C4 | C3 | H26 | 118.8° | 180.0° |
| H3 | C14 | C13 | H21 | 150.9° | 60.1° |
| H3 | C14 | C13 | H22 | 32.7° | 180.0° |
| H3 | C14 | C15 | BR1 | 176.9° | 175.0° |
| H3 | C14 | C15 | H31 | 57.1° | 65.0° |
| H4 | C14 | C13 | H21 | 90.4° | 179.9° |
| H4 | C14 | C13 | H22 | 151.4° | 60.0° |
| H4 | C14 | C15 | BR1 | 58.1° | 55.0° |
| H4 | C14 | C15 | H31 | 175.8° | 175.0° |
| H5 | C5 | C6 | H7 | 164.3° | 180.0° |
| H5 | C5 | C6 | H8 | 77.0° | 60.0° |
| H6 | C5 | C6 | H7 | 46.2° | 60.0° |
| H6 | C5 | C6 | H8 | 164.9° | 179.9° |
| H7 | C6 | C7 | H11 | 154.4° | 180.0° |
| H7 | C6 | C7 | H12 | 87.6° | 60.0° |
| H8 | C6 | C7 | H11 | 35.7° | 60.0° |
| H8 | C6 | C7 | H12 | 153.8° | 180.0° |
| H9 | C11 | C10 | H17 | 155.4° | 60.0° |
| H9 | C11 | C10 | H18 | 85.8° | NaN° |
| H9 | C11 | C12 | H19 | 164.1° | 180.0° |
| H9 | C11 | C12 | H20 | 77.6° | 60.0° |
| H10 | C11 | C10 | H17 | 37.5° | 180.0° |
| H10 | C11 | C10 | H18 | 156.3° | 60.1° |
| H10 | C11 | C12 | H19 | 46.2° | 60.0° |
| H10 | C11 | C12 | H20 | 164.6° | 180.0° |
| H11 | C7 | C8 | H13 | 155.7° | 180.0° |
| H11 | C7 | C8 | H14 | 37.2° | 60.0° |
| H12 | C7 | C8 | H13 | 37.6° | 59.9° |
| H12 | C7 | C8 | H14 | 80.9° | 180.0° |
| H13 | C8 | C9 | H15 | 130.6° | 180.0° |
| H13 | C8 | C9 | H16 | 13.4° | 60.0° |
| H14 | C8 | C9 | H15 | 110.8° | 60.0° |
| H14 | C8 | C9 | H16 | 132.0° | 180.0° |
| H15 | C9 | C10 | H17 | 176.7° | 60.0° |
| H15 | C9 | C10 | H18 | 64.6° | NaN° |
| H16 | C9 | C10 | H17 | 59.4° | 180.0° |
| H16 | C9 | C10 | H18 | 178.2° | 60.0° |
| H19 | C12 | C13 | H21 | 164.6° | 60.0° |
| H19 | C12 | C13 | H22 | 77.2° | 180.0° |
| H20 | C12 | C13 | H21 | 46.2° | 180.0° |
| H20 | C12 | C13 | H22 | 164.4° | 60.0° |
| H23 | N1 | C17 | H33 | 178.9° | 120.0° |
| H23 | N1 | C17 | H34 | 54.9° | 120.0° |
| H24 | N2 | C18 | H35 | 70.6° | 120.0° |
| H24 | N2 | C18 | H36 | 165.4° | 120.0° |
| H25 | C3 | C2 | H37 | 94.0° | 180.0° |
| H25 | C3 | C2 | H38 | 147.7° | 60.0° |
| H26 | C3 | C2 | H37 | 147.9° | 60.0° |
| H26 | C3 | C2 | H38 | 29.5° | 180.0° |
| H27 | N3 | C21 | H41 | 175.9° | 120.0° |
| H27 | N3 | C21 | H42 | 56.8° | 120.0° |
| H28 | C1 | H29 | H30 | 120.0° | 120.0° |
| H28 | C1 | C2 | H37 | 59.2° | 60.0° |
| H28 | C1 | C2 | H38 | 59.2° | 180.0° |
| H29 | C1 | C2 | H37 | 60.8° | 60.0° |
| H29 | C1 | C2 | H38 | 179.2° | 60.0° |
| H30 | C1 | C2 | H37 | 179.2° | NaN° |
| H30 | C1 | C2 | H38 | 60.8° | 60.0° |
| H33 | C17 | C18 | H35 | 54.9° | 60.1° |
| H33 | C17 | C18 | H36 | 69.1° | 179.9° |
| H34 | C17 | C18 | H35 | 178.8° | 180.0° |
| H34 | C17 | C18 | H36 | 54.8° | 59.9° |
| H39 | C20 | C21 | H41 | 132.5° | 60.0° |
| H39 | C20 | C21 | H42 | 108.4° | 179.9° |
| H40 | C20 | C21 | H41 | 9.0° | 180.0° |
| H40 | C20 | C21 | H42 | 128.1° | 59.9° |
| H43 | C23 | O4 | H52 | 66.0° | 180.0° |
| H44 | C25 | H45 | H46 | 120.0° | 120.1° |
| H47 | C26 | H48 | H49 | 120.0° | 120.0° |
| H54 | O8 | P1 | O7 | 119.1° | 60.0° |
