A1MAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.46Å | 1.43Å | |
| C1 | C12 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.33Å | 1.34Å | |
| C3 | C4 | sing | 1.51Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | C6 | sing | 1.53Å | 1.47Å | |
| C4 | O2 | sing | 1.43Å | 1.45Å | |
| C6 | O2 | sing | 1.43Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | O3 | sing | 1.45Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| O3 | C31 | sing | 1.34Å | 1.34Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C18 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C18 | O4 | sing | 1.43Å | 1.44Å | |
| C18 | C27 | sing | 1.53Å | 1.54Å | |
| O4 | C19 | sing | 1.43Å | 1.40Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | O6 | sing | 1.43Å | 1.42Å | |
| C20 | O5 | sing | 1.43Å | 1.42Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | N1 | sing | 1.47Å | 1.48Å | |
| C21 | C24 | sing | 1.53Å | 1.53Å | |
| N1 | C22 | sing | 1.47Å | 1.46Å | |
| N1 | C23 | sing | 1.47Å | 1.46Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C25 | O6 | sing | 1.43Å | 1.43Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | O7 | sing | 1.43Å | 1.43Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C30 | C31 | sing | 1.51Å | 1.50Å | |
| C31 | O8 | doub | 1.21Å | 1.20Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | 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 | |
| C13 | 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 | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | 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 | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| O5 | H32 | sing | 0.97Å | 0.95Å | |
| O7 | H51 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 122.7° | 120.0° |
| O1 | C1 | C12 | 123.3° | 120.0° |
| C2 | C1 | C12 | 114.0° | 120.0° |
| C1 | C2 | C3 | 122.1° | 120.0° |
| C1 | C2 | H1 | 119.0° | 120.0° |
| C1 | C12 | C13 | 112.5° | 109.5° |
| C1 | C12 | C14 | 108.5° | 109.5° |
| C1 | C12 | H17 | 108.0° | 109.4° |
| C2 | C3 | C4 | 122.4° | 119.9° |
| C3 | C2 | H1 | 118.9° | 120.0° |
| C2 | C3 | H2 | 118.8° | 120.1° |
| C3 | C4 | C5 | 111.9° | 115.7° |
| C3 | C4 | C6 | 121.0° | 117.8° |
| C3 | C4 | O2 | 114.8° | 117.8° |
| C4 | C3 | H2 | 118.8° | 120.0° |
| C5 | C4 | C6 | 122.2° | 117.7° |
| C5 | C4 | O2 | 116.9° | 117.8° |
| C4 | C5 | H3 | 109.5° | 109.4° |
| C4 | C5 | H4 | 109.5° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C6 | C4 | O2 | 59.4° | 57.6° |
| C4 | C6 | O2 | 59.4° | 57.6° |
| C4 | C6 | C7 | 123.1° | 117.8° |
| C4 | C6 | H6 | 117.2° | 117.8° |
| C4 | O2 | C6 | 61.3° | 64.8° |
| O2 | C6 | C7 | 108.5° | 117.8° |
| O2 | C6 | H6 | 117.7° | 117.7° |
| C6 | C7 | C8 | 109.1° | 109.5° |
| C6 | C7 | C9 | 112.5° | 109.5° |
| C7 | C6 | H6 | 116.6° | 115.7° |
| C6 | C7 | H7 | 107.4° | 109.4° |
| C8 | C7 | C9 | 113.3° | 109.4° |
| C8 | C7 | H7 | 107.1° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C9 | C10 | 116.2° | 109.5° |
| C7 | C9 | O3 | 106.0° | 109.5° |
| C9 | C7 | H7 | 107.1° | 109.5° |
| C7 | C9 | H11 | 108.1° | 109.5° |
| C10 | C9 | O3 | 109.2° | 109.5° |
| C9 | C10 | C11 | 112.9° | 109.5° |
| C9 | C10 | H12 | 108.6° | 109.5° |
| C9 | C10 | H13 | 108.6° | 109.5° |
| C10 | C9 | H11 | 108.1° | 109.5° |
| C9 | O3 | C31 | 117.5° | 117.0° |
| O3 | C9 | H11 | 109.0° | 109.5° |
| C11 | C10 | H12 | 108.6° | 109.4° |
| C11 | C10 | H13 | 108.6° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.4° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C10 | C11 | H16 | 109.5° | 109.5° |
| O3 | C31 | C30 | 114.1° | 120.0° |
| O3 | C31 | O8 | 121.8° | 120.0° |
| C13 | C12 | C14 | 112.0° | 109.5° |
| C13 | C12 | H17 | 107.9° | 109.5° |
| C12 | C13 | H18 | 109.5° | 109.5° |
| C12 | C13 | H19 | 109.4° | 109.5° |
| C12 | C13 | H20 | 109.5° | 109.4° |
| C12 | C14 | C15 | 114.0° | 109.5° |
| C14 | C12 | H17 | 107.9° | 109.4° |
| C12 | C14 | H21 | 108.3° | 109.5° |
| C12 | C14 | H22 | 108.3° | 109.4° |
| C14 | C15 | C16 | 109.6° | 109.5° |
| C14 | C15 | C18 | 111.2° | 109.5° |
| C15 | C14 | H21 | 108.3° | 109.4° |
| C15 | C14 | H22 | 108.3° | 109.4° |
| C14 | C15 | H23 | 108.1° | 109.4° |
| C16 | C15 | C18 | 111.5° | 109.5° |
| C15 | C16 | C17 | 110.2° | 109.4° |
| C16 | C15 | H23 | 108.2° | 109.4° |
| C15 | C16 | H24 | 109.3° | 109.5° |
| C15 | C16 | H25 | 109.3° | 109.5° |
| C15 | C18 | O4 | 107.2° | 109.5° |
| C15 | C18 | C27 | 114.4° | 109.5° |
| C18 | C15 | H23 | 108.1° | 109.5° |
| C15 | C18 | H29 | 108.5° | 109.5° |
| C17 | C16 | H24 | 109.3° | 109.4° |
| C17 | C16 | H25 | 109.3° | 109.5° |
| C16 | C17 | H26 | 109.5° | 109.5° |
| C16 | C17 | H27 | 109.5° | 109.4° |
| C16 | C17 | H28 | 109.5° | 109.4° |
| O4 | C18 | C27 | 108.4° | 109.4° |
| C18 | O4 | C19 | 115.1° | 114.0° |
| O4 | C18 | H29 | 109.8° | 109.4° |
| C18 | C27 | C28 | 112.6° | 109.5° |
| C18 | C27 | C29 | 112.4° | 109.5° |
| C27 | C18 | H29 | 108.5° | 109.5° |
| C18 | C27 | H46 | 106.4° | 109.4° |
| O4 | C19 | C20 | 109.4° | 109.4° |
| O4 | C19 | O6 | 106.4° | 109.5° |
| O4 | C19 | H30 | 110.9° | 109.5° |
| C20 | C19 | O6 | 110.6° | 109.4° |
| C19 | C20 | O5 | 111.1° | 109.5° |
| C19 | C20 | C21 | 108.1° | 109.2° |
| C20 | C19 | H30 | 109.0° | 109.5° |
| C19 | C20 | H31 | 108.5° | 109.6° |
| C19 | O6 | C25 | 113.2° | 114.1° |
| O6 | C19 | H30 | 110.5° | 109.5° |
| O5 | C20 | C21 | 110.3° | 109.5° |
| O5 | C20 | H31 | 110.1° | 109.5° |
| C20 | O5 | H32 | 109.5° | 114.0° |
| C20 | C21 | N1 | 109.5° | 109.6° |
| C20 | C21 | C24 | 108.7° | 109.0° |
| C21 | C20 | H31 | 108.7° | 109.6° |
| C20 | C21 | H33 | 106.3° | 109.5° |
| N1 | C21 | C24 | 118.6° | 109.5° |
| C21 | N1 | C22 | 113.9° | 111.0° |
| C21 | N1 | C23 | 113.0° | 111.0° |
| N1 | C21 | H33 | 106.8° | 109.6° |
| C21 | C24 | C25 | 109.0° | 109.2° |
| C24 | C21 | H33 | 106.3° | 109.6° |
| C21 | C24 | H40 | 109.6° | 109.6° |
| C21 | C24 | H41 | 109.6° | 109.5° |
| C22 | N1 | C23 | 109.9° | 111.0° |
| N1 | C22 | H34 | 109.5° | 109.5° |
| N1 | C22 | H35 | 109.5° | 109.5° |
| N1 | C22 | H36 | 109.5° | 109.5° |
| N1 | C23 | H37 | 109.5° | 109.5° |
| N1 | C23 | H38 | 109.4° | 109.5° |
| N1 | C23 | H39 | 109.5° | 109.4° |
| C24 | C25 | C26 | 113.6° | 109.5° |
| C24 | C25 | O6 | 109.0° | 109.4° |
| C25 | C24 | H40 | 109.6° | 109.6° |
| C25 | C24 | H41 | 109.6° | 109.5° |
| C24 | C25 | H42 | 109.0° | 109.5° |
| C26 | C25 | O6 | 105.9° | 109.5° |
| C26 | C25 | H42 | 109.1° | 109.5° |
| C25 | C26 | H43 | 109.5° | 109.4° |
| C25 | C26 | H44 | 109.5° | 109.5° |
| C25 | C26 | H45 | 109.5° | 109.5° |
| O6 | C25 | H42 | 110.2° | 109.5° |
| C28 | C27 | C29 | 111.7° | 109.5° |
| C28 | C27 | H46 | 106.6° | 109.5° |
| C27 | C28 | H47 | 109.5° | 109.5° |
| C27 | C28 | H48 | 109.5° | 109.5° |
| C27 | C28 | H49 | 109.5° | 109.5° |
| C27 | C29 | O7 | 107.9° | 109.5° |
| C27 | C29 | C30 | 114.7° | 109.5° |
| C29 | C27 | H46 | 106.6° | 109.5° |
| C27 | C29 | H50 | 108.0° | 109.5° |
| O7 | C29 | C30 | 108.8° | 109.4° |
| O7 | C29 | H50 | 109.2° | 109.4° |
| C29 | O7 | H51 | 109.5° | 114.1° |
| C29 | C30 | C31 | 109.1° | 109.5° |
| C30 | C29 | H50 | 108.1° | 109.4° |
| C29 | C30 | H52 | 109.5° | 109.4° |
| C29 | C30 | H53 | 109.6° | 109.5° |
| C30 | C31 | O8 | 124.1° | 120.0° |
| C31 | C30 | H52 | 109.5° | 109.4° |
| C31 | C30 | H53 | 109.6° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H18 | C13 | H20 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.5° |
| H26 | C17 | H27 | 109.5° | 109.5° |
| H26 | C17 | H28 | 109.5° | 109.4° |
| H27 | C17 | H28 | 109.5° | 109.5° |
| H34 | C22 | H35 | 109.4° | 109.5° |
| H34 | C22 | H36 | 109.5° | 109.5° |
| H35 | C22 | H36 | 109.4° | 109.5° |
| H37 | C23 | H38 | 109.5° | 109.5° |
| H37 | C23 | H39 | 109.5° | 109.5° |
| H38 | C23 | H39 | 109.5° | 109.5° |
| H40 | C24 | H41 | 109.5° | 109.6° |
| H43 | C26 | H44 | 109.4° | 109.5° |
| H43 | C26 | H45 | 109.5° | 109.5° |
| H44 | C26 | H45 | 109.5° | 109.5° |
| H47 | C28 | H48 | 109.5° | 109.4° |
| H47 | C28 | H49 | 109.5° | 109.5° |
| H48 | C28 | H49 | 109.4° | 109.5° |
| H52 | C30 | H53 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H3 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.4° | 109.5° |
| H10 | C8 | H8 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C12 | 178.3° | 179.7° |
| O1 | C1 | C2 | C3 | 0.8° | 1.0° |
| O1 | C1 | C12 | C13 | 57.6° | 123.4° |
| O1 | C1 | C12 | C14 | 178.0° | 116.5° |
| O1 | C1 | C12 | H17 | 61.3° | 3.4° |
| O1 | C1 | C2 | H1 | 179.1° | 179.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 180.0° | 179.9° |
| C2 | C1 | C12 | C13 | 124.1° | 56.8° |
| C2 | C1 | C12 | C14 | 0.3° | 63.2° |
| C2 | C1 | C12 | H17 | 117.0° | 176.8° |
| C1 | C2 | C3 | H2 | 0.0° | 0.1° |
| C12 | C1 | C2 | C3 | 179.1° | 179.3° |
| C1 | C12 | C13 | C14 | 122.4° | 120.1° |
| C1 | C12 | C13 | H17 | 119.0° | 120.0° |
| C1 | C12 | C14 | H17 | 116.8° | 120.0° |
| C1 | C12 | C14 | C15 | 130.9° | 110.5° |
| C1 | C12 | C13 | H18 | 180.0° | 77.2° |
| C1 | C12 | C13 | H19 | 60.0° | 162.8° |
| C1 | C12 | C13 | H20 | 60.0° | 42.8° |
| C1 | C12 | C14 | H21 | 10.3° | 129.5° |
| C1 | C12 | C14 | H22 | 108.4° | 9.5° |
| C12 | C1 | C2 | H1 | 0.8° | 0.7° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 33.6° | 61.2° |
| C2 | C3 | C4 | C6 | 122.3° | 85.7° |
| C2 | C3 | C4 | O2 | 169.9° | 151.8° |
| C3 | C4 | C5 | C6 | 155.5° | 146.9° |
| C3 | C4 | C5 | O2 | 135.3° | 147.1° |
| C3 | C4 | C6 | O2 | 102.3° | 106.9° |
| C3 | C4 | C6 | C7 | 164.6° | 146.2° |
| C4 | C3 | C2 | H1 | 0.0° | 0.2° |
| C3 | C4 | C5 | H3 | 180.0° | 85.6° |
| C3 | C4 | C5 | H4 | 60.0° | 154.5° |
| C3 | C4 | C5 | H5 | 60.0° | 34.4° |
| C3 | C4 | C6 | H6 | 5.4° | 0.2° |
| C5 | C4 | C6 | O2 | 104.4° | 106.8° |
| C5 | C4 | C6 | C7 | 11.3° | 0.0° |
| C5 | C4 | C3 | H2 | 146.5° | 118.8° |
| C4 | C5 | H3 | H4 | 120.0° | 120.0° |
| C4 | C5 | H3 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H5 | 120.0° | 120.1° |
| C5 | C4 | C6 | H6 | 147.9° | 146.4° |
| C4 | C6 | O2 | C7 | 118.1° | 106.8° |
| C4 | C6 | O2 | H6 | 106.8° | 107.0° |
| C4 | C6 | C7 | H6 | 159.3° | 147.1° |
| C4 | C6 | C7 | C8 | 132.3° | 110.4° |
| C4 | C6 | C7 | C9 | 101.0° | 129.6° |
| C6 | C4 | C3 | H2 | 57.7° | 94.3° |
| C6 | C4 | C5 | H3 | 24.5° | 61.4° |
| C6 | C4 | C5 | H4 | 144.5° | 58.6° |
| C6 | C4 | C5 | H5 | 95.5° | 178.7° |
| C4 | C6 | C7 | H7 | 16.6° | 9.6° |
| O2 | C4 | C3 | H2 | 10.2° | 28.3° |
| O2 | C4 | C5 | H3 | 44.7° | 127.3° |
| O2 | C4 | C5 | H4 | 75.3° | 7.4° |
| O2 | C4 | C5 | H5 | 164.7° | 112.7° |
| O2 | C6 | C7 | H6 | 135.7° | 146.9° |
| O2 | C6 | C7 | C8 | 67.4° | 44.4° |
| O2 | C6 | C7 | C9 | 165.9° | 164.4° |
| O2 | C6 | C7 | H7 | 48.4° | 75.6° |
| C6 | C7 | C8 | C9 | 126.2° | 120.0° |
| C6 | C7 | C8 | H7 | 116.0° | 120.0° |
| C6 | C7 | C9 | H7 | 117.8° | 120.0° |
| C6 | C7 | C9 | C10 | 161.5° | 151.3° |
| C6 | C7 | C9 | O3 | 40.0° | 88.7° |
| C6 | C7 | C8 | H10 | 180.0° | 60.7° |
| C6 | C7 | C8 | H8 | 60.0° | 179.3° |
| C6 | C7 | C8 | H9 | 60.0° | 59.2° |
| C6 | C7 | C9 | H11 | 76.8° | 31.3° |
| C8 | C7 | C9 | H7 | 117.8° | 120.0° |
| C8 | C7 | C9 | C10 | 74.1° | 31.3° |
| C8 | C7 | C9 | O3 | 164.4° | 151.3° |
| C8 | C7 | C6 | H6 | 68.3° | 102.5° |
| C7 | C8 | H10 | H8 | 120.0° | 120.0° |
| C7 | C8 | H10 | H9 | 120.0° | 120.0° |
| C7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C8 | C7 | C9 | H11 | 47.6° | 88.7° |
| C7 | C9 | C10 | O3 | 119.7° | 120.0° |
| C7 | C9 | C10 | H11 | 121.8° | 120.0° |
| C7 | C9 | O3 | H11 | 116.2° | 120.0° |
| C7 | C9 | C10 | C11 | 165.2° | 62.5° |
| C7 | C9 | O3 | C31 | 146.2° | 165.5° |
| C7 | C9 | C10 | H12 | 44.6° | 57.5° |
| C7 | C9 | C10 | H13 | 74.3° | 177.6° |
| C9 | C7 | C6 | H6 | 58.3° | 17.5° |
| C9 | C7 | C8 | H10 | 53.8° | 179.3° |
| C9 | C7 | C8 | H8 | 66.2° | 59.3° |
| C9 | C7 | C8 | H9 | 173.8° | 60.8° |
| C10 | C9 | O3 | H11 | 118.0° | 120.0° |
| C9 | C10 | C11 | H12 | 120.5° | 120.0° |
| C9 | C10 | C11 | H13 | 120.5° | 120.0° |
| C10 | C9 | O3 | C31 | 88.0° | 74.5° |
| C9 | C10 | H12 | H13 | 118.4° | 120.0° |
| C9 | C10 | C11 | H14 | 180.0° | 63.3° |
| C9 | C10 | C11 | H15 | 60.0° | 56.7° |
| C9 | C10 | C11 | H16 | 60.0° | 176.6° |
| C10 | C9 | C7 | H7 | 43.7° | 88.7° |
| O3 | C9 | C10 | C11 | 75.1° | 57.5° |
| C9 | O3 | C31 | C30 | 146.0° | 179.8° |
| C9 | O3 | C31 | O8 | 33.0° | 0.3° |
| O3 | C9 | C10 | H12 | 164.4° | 177.5° |
| O3 | C9 | C10 | H13 | 45.4° | 62.5° |
| O3 | C9 | C7 | H7 | 77.8° | 31.3° |
| C11 | C10 | H12 | H13 | 118.4° | 120.0° |
| C10 | C11 | H14 | H15 | 120.0° | 120.0° |
| C10 | C11 | H14 | H16 | 120.0° | 120.0° |
| C10 | C11 | H15 | H16 | 120.0° | 120.0° |
| C11 | C10 | C9 | H11 | 43.4° | 177.6° |
| O3 | C31 | C30 | C29 | 71.2° | 123.8° |
| O3 | C31 | C30 | O8 | 179.1° | 179.9° |
| O3 | C31 | C30 | H52 | 48.7° | 3.8° |
| O3 | C31 | C30 | H53 | 168.9° | 116.1° |
| C31 | O3 | C9 | H11 | 30.0° | 45.5° |
| C13 | C12 | C14 | H17 | 118.5° | 120.0° |
| C13 | C12 | C14 | C15 | 104.4° | 9.6° |
| C12 | C13 | H18 | H19 | 120.0° | 120.0° |
| C12 | C13 | H18 | H20 | 120.0° | 119.9° |
| C12 | C13 | H19 | H20 | 120.0° | 119.9° |
| C13 | C12 | C14 | H21 | 134.9° | 110.4° |
| C13 | C12 | C14 | H22 | 16.3° | 129.5° |
| C12 | C14 | C15 | H21 | 120.7° | 120.1° |
| C12 | C14 | C15 | H22 | 120.7° | 120.0° |
| C12 | C14 | C15 | C16 | 69.7° | 71.4° |
| C12 | C14 | C15 | C18 | 166.5° | 168.5° |
| C14 | C12 | C13 | H18 | 57.6° | 162.7° |
| C14 | C12 | C13 | H19 | 62.4° | 42.7° |
| C14 | C12 | C13 | H20 | 177.6° | 77.3° |
| C12 | C14 | H21 | H22 | 117.9° | 120.0° |
| C12 | C14 | C15 | H23 | 48.0° | 48.5° |
| C14 | C15 | C16 | C18 | 123.6° | 120.1° |
| C14 | C15 | C16 | H23 | 117.7° | 119.9° |
| C14 | C15 | C18 | H23 | 118.5° | 120.0° |
| C14 | C15 | C16 | C17 | 162.1° | 50.1° |
| C14 | C15 | C18 | O4 | 14.1° | 90.1° |
| C14 | C15 | C18 | C27 | 106.1° | 150.0° |
| C15 | C14 | C12 | H17 | 14.1° | 129.6° |
| C15 | C14 | H21 | H22 | 117.9° | 119.9° |
| C14 | C15 | C16 | H24 | 77.7° | 69.8° |
| C14 | C15 | C16 | H25 | 42.0° | 170.1° |
| C14 | C15 | C18 | H29 | 132.7° | 29.9° |
| C16 | C15 | C18 | H23 | 118.8° | 119.9° |
| C15 | C16 | C17 | H24 | 120.1° | 120.0° |
| C15 | C16 | C17 | H25 | 120.1° | 120.0° |
| C16 | C15 | C18 | O4 | 108.6° | 149.9° |
| C16 | C15 | C18 | C27 | 131.2° | 29.9° |
| C16 | C15 | C14 | H21 | 169.6° | 168.5° |
| C16 | C15 | C14 | H22 | 50.9° | 48.5° |
| C15 | C16 | H24 | H25 | 119.6° | 120.0° |
| C15 | C16 | C17 | H26 | 180.0° | 60.5° |
| C15 | C16 | C17 | H27 | 60.0° | 59.6° |
| C15 | C16 | C17 | H28 | 60.0° | 179.6° |
| C16 | C15 | C18 | H29 | 10.0° | 90.1° |
| C18 | C15 | C16 | C17 | 74.3° | 70.0° |
| C15 | C18 | O4 | C27 | 123.9° | 120.0° |
| C15 | C18 | O4 | H29 | 117.7° | 120.0° |
| C15 | C18 | C27 | H29 | 121.3° | 120.0° |
| C15 | C18 | O4 | C19 | 117.7° | 131.4° |
| C15 | C18 | C27 | C28 | 58.0° | 136.7° |
| C15 | C18 | C27 | C29 | 69.2° | 103.2° |
| C18 | C15 | C14 | H21 | 45.9° | 48.5° |
| C18 | C15 | C14 | H22 | 72.8° | 71.5° |
| C18 | C15 | C16 | H24 | 45.9° | 170.1° |
| C18 | C15 | C16 | H25 | 165.6° | 50.0° |
| C15 | C18 | C27 | H46 | 174.4° | 16.7° |
| C17 | C16 | C15 | H23 | 44.4° | 170.0° |
| C17 | C16 | H24 | H25 | 119.7° | 120.0° |
| C16 | C17 | H26 | H27 | 120.0° | 120.0° |
| C16 | C17 | H26 | H28 | 120.0° | 119.9° |
| C16 | C17 | H27 | H28 | 120.0° | 120.0° |
| O4 | C18 | C27 | H29 | 119.2° | 119.9° |
| C18 | O4 | C19 | C20 | 166.8° | 170.0° |
| C18 | O4 | C19 | O6 | 73.6° | 70.1° |
| O4 | C18 | C27 | C28 | 177.5° | 16.7° |
| O4 | C18 | C27 | C29 | 50.3° | 136.7° |
| O4 | C18 | C15 | H23 | 132.6° | 30.0° |
| C18 | O4 | C19 | H30 | 46.6° | 50.0° |
| O4 | C18 | C27 | H46 | 66.0° | 103.3° |
| C27 | C18 | O4 | C19 | 118.4° | 108.6° |
| C18 | C27 | C28 | C29 | 127.6° | 120.0° |
| C18 | C27 | C28 | H46 | 116.3° | 120.0° |
| C18 | C27 | C29 | H46 | 116.2° | 119.9° |
| C18 | C27 | C29 | O7 | 86.7° | 106.2° |
| C18 | C27 | C29 | C30 | 151.9° | 133.8° |
| C27 | C18 | C15 | H23 | 12.4° | 90.0° |
| C18 | C27 | C28 | H47 | 180.0° | 61.8° |
| C18 | C27 | C28 | H48 | 60.0° | 178.2° |
| C18 | C27 | C28 | H49 | 60.0° | 58.2° |
| C18 | C27 | C29 | H50 | 31.3° | 13.8° |
| O4 | C19 | C20 | O6 | 116.9° | 120.0° |
| O4 | C19 | C20 | H30 | 121.4° | 120.0° |
| O4 | C19 | O6 | H30 | 120.5° | 120.1° |
| O4 | C19 | C20 | O5 | 64.2° | 62.5° |
| O4 | C19 | C20 | C21 | 174.7° | 177.7° |
| O4 | C19 | O6 | C25 | 179.4° | 178.9° |
| C19 | O4 | C18 | H29 | 0.0° | 11.4° |
| O4 | C19 | C20 | H31 | 57.0° | 57.7° |
| C20 | C19 | O6 | H30 | 120.8° | 120.0° |
| C19 | C20 | O5 | C21 | 119.9° | 119.7° |
| C19 | C20 | O5 | H31 | 120.2° | 120.2° |
| C19 | C20 | C21 | H31 | 117.6° | 120.0° |
| C19 | C20 | C21 | N1 | 171.5° | 176.8° |
| C19 | C20 | C21 | C24 | 57.6° | 57.0° |
| C20 | C19 | O6 | C25 | 60.6° | 61.2° |
| C19 | C20 | C21 | H33 | 56.5° | 63.0° |
| C19 | C20 | O5 | H32 | 180.0° | 60.0° |
| O6 | C19 | C20 | O5 | 178.9° | 177.5° |
| O6 | C19 | C20 | C21 | 57.8° | 57.7° |
| C19 | O6 | C25 | C24 | 60.9° | 61.2° |
| C19 | O6 | C25 | C26 | 176.5° | 178.8° |
| O6 | C19 | C20 | H31 | 59.9° | 62.4° |
| C19 | O6 | C25 | H42 | 58.7° | 58.9° |
| O5 | C20 | C21 | H31 | 120.8° | 120.1° |
| O5 | C20 | C21 | N1 | 49.8° | 63.3° |
| O5 | C20 | C21 | C24 | 179.2° | 176.9° |
| O5 | C20 | C19 | H30 | 57.2° | 57.5° |
| O5 | C20 | C21 | H33 | 65.2° | 56.9° |
| C20 | C21 | N1 | C24 | 125.5° | 119.5° |
| C20 | C21 | N1 | H33 | 114.7° | 120.2° |
| C20 | C21 | C24 | H33 | 114.1° | 119.9° |
| C20 | C21 | N1 | C22 | 63.4° | 66.4° |
| C20 | C21 | N1 | C23 | 170.3° | 169.6° |
| C20 | C21 | C24 | C25 | 59.3° | 57.0° |
| C21 | C20 | C19 | H30 | 64.0° | 62.4° |
| C20 | C21 | C24 | H40 | 179.3° | 176.9° |
| C20 | C21 | C24 | H41 | 60.6° | 62.9° |
| C21 | C20 | O5 | H32 | 60.1° | 179.7° |
| N1 | C21 | C24 | H33 | 120.1° | 120.2° |
| C21 | N1 | C22 | C23 | 127.9° | 124.0° |
| N1 | C21 | C24 | C25 | 174.8° | 176.8° |
| N1 | C21 | C20 | H31 | 70.9° | 56.8° |
| C21 | N1 | C22 | H34 | 180.0° | 60.0° |
| C21 | N1 | C22 | H35 | 60.0° | 180.0° |
| C21 | N1 | C22 | H36 | 60.0° | 60.0° |
| C21 | N1 | C23 | H37 | 180.0° | 64.4° |
| C21 | N1 | C23 | H38 | 60.0° | 175.6° |
| C21 | N1 | C23 | H39 | 60.0° | 55.6° |
| N1 | C21 | C24 | H40 | 54.9° | 63.2° |
| N1 | C21 | C24 | H41 | 65.3° | 57.0° |
| C24 | C21 | N1 | C22 | 62.0° | 53.1° |
| C24 | C21 | N1 | C23 | 64.2° | 70.9° |
| C21 | C24 | C25 | H40 | 119.9° | 120.0° |
| C21 | C24 | C25 | H41 | 119.9° | 119.8° |
| C21 | C24 | C25 | C26 | 177.1° | 177.6° |
| C21 | C24 | C25 | O6 | 59.3° | 57.6° |
| C24 | C21 | C20 | H31 | 60.0° | 63.0° |
| C21 | C24 | H40 | H41 | 120.2° | 120.1° |
| C21 | C24 | C25 | H42 | 61.0° | 62.4° |
| C22 | N1 | C21 | H33 | 178.1° | 173.4° |
| N1 | C22 | H34 | H35 | 120.0° | 120.0° |
| N1 | C22 | H34 | H36 | 120.0° | 120.0° |
| N1 | C22 | H35 | H36 | 120.0° | 120.0° |
| C22 | N1 | C23 | H37 | 51.6° | 171.6° |
| C22 | N1 | C23 | H38 | 68.4° | 51.6° |
| C22 | N1 | C23 | H39 | 171.6° | 68.4° |
| C23 | N1 | C21 | H33 | 55.6° | 49.4° |
| C23 | N1 | C22 | H34 | 52.1° | 64.0° |
| C23 | N1 | C22 | H35 | 172.1° | 56.0° |
| C23 | N1 | C22 | H36 | 67.9° | 176.0° |
| N1 | C23 | H37 | H38 | 120.0° | 120.1° |
| N1 | C23 | H37 | H39 | 120.0° | 119.9° |
| N1 | C23 | H38 | H39 | 120.0° | 119.9° |
| C24 | C25 | C26 | O6 | 119.6° | 120.0° |
| C24 | C25 | C26 | H42 | 121.9° | 120.0° |
| C24 | C25 | O6 | H42 | 119.6° | 120.0° |
| C25 | C24 | C21 | H33 | 54.7° | 62.9° |
| C25 | C24 | H40 | H41 | 120.2° | 120.2° |
| C24 | C25 | C26 | H43 | 180.0° | 60.0° |
| C24 | C25 | C26 | H44 | 60.0° | 180.0° |
| C24 | C25 | C26 | H45 | 60.0° | 60.0° |
| C26 | C25 | O6 | H42 | 117.9° | 120.0° |
| C26 | C25 | C24 | H40 | 63.0° | 62.5° |
| C26 | C25 | C24 | H41 | 57.2° | 57.7° |
| C25 | C26 | H43 | H44 | 120.0° | 120.0° |
| C25 | C26 | H43 | H45 | 120.0° | 120.0° |
| C25 | C26 | H44 | H45 | 120.0° | 120.0° |
| C25 | O6 | C19 | H30 | 60.2° | 58.8° |
| O6 | C25 | C24 | H40 | 179.2° | 177.6° |
| O6 | C25 | C24 | H41 | 60.6° | 62.2° |
| O6 | C25 | C26 | H43 | 60.4° | 60.0° |
| O6 | C25 | C26 | H44 | 179.6° | 60.0° |
| O6 | C25 | C26 | H45 | 59.6° | 179.9° |
| C28 | C27 | C29 | H46 | 116.1° | 120.0° |
| C28 | C27 | C29 | O7 | 41.0° | 13.8° |
| C28 | C27 | C29 | C30 | 80.4° | 106.2° |
| C28 | C27 | C18 | H29 | 63.3° | 103.2° |
| C27 | C28 | H47 | H48 | 120.0° | 120.0° |
| C27 | C28 | H47 | H49 | 120.0° | 120.0° |
| C27 | C28 | H48 | H49 | 120.0° | 120.1° |
| C28 | C27 | C29 | H50 | 158.9° | 133.8° |
| C27 | C29 | O7 | C30 | 125.0° | 120.1° |
| C27 | C29 | O7 | H50 | 117.2° | 120.0° |
| C27 | C29 | C30 | H50 | 120.5° | 120.0° |
| C27 | C29 | C30 | C31 | 169.9° | 139.6° |
| C29 | C27 | C18 | H29 | 169.5° | 16.8° |
| C29 | C27 | C28 | H47 | 52.4° | 58.2° |
| C29 | C27 | C28 | H48 | 172.4° | 61.8° |
| C29 | C27 | C28 | H49 | 67.6° | 178.2° |
| C27 | C29 | C30 | H52 | 70.2° | 19.6° |
| C27 | C29 | C30 | H53 | 50.0° | 100.4° |
| C27 | C29 | O7 | H51 | 180.0° | 179.9° |
| O7 | C29 | C30 | H50 | 118.6° | 119.9° |
| O7 | C29 | C30 | C31 | 49.0° | 100.4° |
| O7 | C29 | C27 | H46 | 157.1° | 133.8° |
| O7 | C29 | C30 | H52 | 168.9° | 139.6° |
| O7 | C29 | C30 | H53 | 70.9° | 19.7° |
| C29 | C30 | C31 | H52 | 119.9° | 120.0° |
| C29 | C30 | C31 | H53 | 119.9° | 120.1° |
| C29 | C30 | C31 | O8 | 109.8° | 56.3° |
| C30 | C29 | C27 | H46 | 35.7° | 13.8° |
| C29 | C30 | H52 | H53 | 120.2° | 120.0° |
| C30 | C29 | O7 | H51 | 55.0° | 59.9° |
| C31 | C30 | C29 | H50 | 69.5° | 19.5° |
| C31 | C30 | H52 | H53 | 120.2° | 120.0° |
| O8 | C31 | C30 | H52 | 130.3° | 176.3° |
| O8 | C31 | C30 | H53 | 10.2° | 63.7° |
| H12 | C10 | C11 | H14 | 59.5° | 56.7° |
| H12 | C10 | C11 | H15 | 179.5° | 176.7° |
| H12 | C10 | C11 | H16 | 60.5° | 63.4° |
| H12 | C10 | C9 | H11 | 77.1° | 62.5° |
| H13 | C10 | C11 | H14 | 59.5° | 176.7° |
| H13 | C10 | C11 | H15 | 60.5° | 63.3° |
| H13 | C10 | C11 | H16 | 179.5° | 56.6° |
| H13 | C10 | C9 | H11 | 163.9° | 57.6° |
| H14 | C11 | H15 | H16 | 120.0° | 120.1° |
| H17 | C12 | C13 | H18 | 61.0° | 42.8° |
| H17 | C12 | C13 | H19 | 179.0° | 77.3° |
| H17 | C12 | C13 | H20 | 59.0° | 162.8° |
| H17 | C12 | C14 | H21 | 106.5° | 9.5° |
| H17 | C12 | C14 | H22 | 134.8° | 110.5° |
| H18 | C13 | H19 | H20 | 120.0° | 120.0° |
| H21 | C14 | C15 | H23 | 72.6° | 71.6° |
| H22 | C14 | C15 | H23 | 168.7° | 168.5° |
| H23 | C15 | C16 | H24 | 164.6° | 50.1° |
| H23 | C15 | C16 | H25 | 75.7° | 70.0° |
| H23 | C15 | C18 | H29 | 108.8° | 149.9° |
| H24 | C16 | C17 | H26 | 59.9° | 179.6° |
| H24 | C16 | C17 | H27 | 179.9° | 60.4° |
| H24 | C16 | C17 | H28 | 60.1° | 59.6° |
| H25 | C16 | C17 | H26 | 59.9° | 59.5° |
| H25 | C16 | C17 | H27 | 60.1° | 179.6° |
| H25 | C16 | C17 | H28 | 179.9° | 60.4° |
| H26 | C17 | H27 | H28 | 120.0° | 120.0° |
| H29 | C18 | C27 | H46 | 53.2° | 136.7° |
| H30 | C19 | C20 | H31 | 178.4° | 177.6° |
| H1 | C2 | C3 | H2 | 179.9° | 179.9° |
| H31 | C20 | C21 | H33 | 174.1° | 177.1° |
| H31 | C20 | O5 | H32 | 59.8° | 60.1° |
| H33 | C21 | C24 | H40 | 65.2° | 57.0° |
| H33 | C21 | C24 | H41 | 174.7° | 177.2° |
| H34 | C22 | H35 | H36 | 120.0° | 120.0° |
| H37 | C23 | H38 | H39 | 120.0° | 120.0° |
| H40 | C24 | C25 | H42 | 58.9° | 57.6° |
| H41 | C24 | C25 | H42 | 179.1° | 177.7° |
| H42 | C25 | C26 | H43 | 58.1° | 180.0° |
| H42 | C25 | C26 | H44 | 61.8° | 60.0° |
| H42 | C25 | C26 | H45 | 178.1° | 60.1° |
| H43 | C26 | H44 | H45 | 120.0° | 120.0° |
| H46 | C27 | C28 | H47 | 63.7° | 178.2° |
| H46 | C27 | C28 | H48 | 56.3° | 58.2° |
| H46 | C27 | C28 | H49 | 176.3° | 61.8° |
| H46 | C27 | C29 | H50 | 85.0° | 106.2° |
| H47 | C28 | H48 | H49 | 120.0° | 120.0° |
| H50 | C29 | C30 | H52 | 50.4° | 100.4° |
| H50 | C29 | C30 | H53 | 170.5° | 139.6° |
| H50 | C29 | O7 | H51 | 62.8° | 60.1° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 175.9° | 137.5° |
| H7 | C7 | C8 | H10 | 64.0° | 59.2° |
| H7 | C7 | C8 | H8 | 175.9° | 60.8° |
| H7 | C7 | C8 | H9 | 55.9° | 179.2° |
| H7 | C7 | C9 | H11 | 165.5° | 151.3° |
| H10 | C8 | H8 | H9 | 120.0° | 120.0° |
