A1IOF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.53Å | 1.49Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C28 | C29 | sing | 1.53Å | 1.50Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C19 | N1 | sing | 1.46Å | 1.49Å | |
| C19 | C18 | sing | 1.50Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.48Å | |
| N1 | C23 | sing | 1.47Å | 1.49Å | |
| N1 | C24 | sing | 1.36Å | 1.36Å | |
| O8 | C24 | doub | 1.22Å | 1.25Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| C26 | C31 | sing | 1.53Å | 1.53Å | |
| O7 | C18 | doub | 1.21Å | 1.20Å | |
| C18 | O6 | sing | 1.32Å | 1.34Å | |
| C25 | C4 | sing | 1.50Å | 1.55Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| O6 | C16 | sing | 1.43Å | 1.47Å | |
| O5 | C15 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C13 | C14 | doub | 1.31Å | 1.33Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.52Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C12 | O4 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.50Å | 1.49Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C9 | O3 | sing | 1.43Å | 1.44Å | |
| C6 | O3 | sing | 1.36Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| O4 | C10 | sing | 1.43Å | 1.44Å | |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C7 | O2 | sing | 1.36Å | 1.38Å | |
| O2 | C8 | sing | 1.43Å | 1.41Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.10Å | 1.10Å | |
| O5 | H20 | sing | 0.97Å | 0.95Å | |
| C16 | H21 | sing | 1.10Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.11Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.10Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 112.2° | 110.2° |
| C20 | C21 | C22 | 107.2° | 108.1° |
| C21 | C20 | H27 | 108.8° | 109.4° |
| C21 | C20 | H26 | 108.8° | 109.5° |
| C20 | C21 | H28 | 110.1° | 109.4° |
| C20 | C21 | H29 | 110.0° | 110.2° |
| C20 | C19 | N1 | 109.2° | 111.6° |
| C20 | C19 | C18 | 108.0° | 107.0° |
| C20 | C19 | H25 | 108.1° | 107.7° |
| C19 | C20 | H27 | 108.8° | 109.2° |
| C19 | C20 | H26 | 108.8° | 109.2° |
| C27 | C28 | C29 | 113.3° | 109.5° |
| C28 | C27 | C26 | 113.0° | 109.5° |
| C28 | C27 | H37 | 108.6° | 109.4° |
| C28 | C27 | H36 | 108.6° | 109.5° |
| C27 | C28 | H38 | 108.5° | 109.4° |
| C27 | C28 | H39 | 108.5° | 109.4° |
| C28 | C29 | C30 | 112.9° | 109.4° |
| C29 | C28 | H38 | 108.5° | 109.5° |
| C29 | C28 | H39 | 108.5° | 109.5° |
| C28 | C29 | H40 | 108.6° | 109.5° |
| C28 | C29 | H41 | 108.6° | 109.4° |
| C21 | C22 | C23 | 110.4° | 108.8° |
| C22 | C21 | H28 | 110.0° | 109.4° |
| C22 | C21 | H29 | 110.1° | 109.6° |
| C21 | C22 | H30 | 109.2° | 109.2° |
| C21 | C22 | H31 | 109.2° | 109.5° |
| C27 | C26 | C25 | 113.7° | 109.4° |
| C27 | C26 | C31 | 109.6° | 109.5° |
| C27 | C26 | H35 | 107.3° | 109.5° |
| C26 | C27 | H37 | 108.6° | 109.5° |
| C26 | C27 | H36 | 108.6° | 109.5° |
| C22 | C23 | N1 | 110.6° | 111.6° |
| C23 | C22 | H30 | 109.2° | 109.9° |
| C23 | C22 | H31 | 109.2° | 109.6° |
| C22 | C23 | H32 | 109.2° | 108.7° |
| C22 | C23 | H33 | 109.2° | 108.5° |
| N1 | C19 | C18 | 114.7° | 114.6° |
| C19 | N1 | C23 | 116.9° | 121.0° |
| C19 | N1 | C24 | 115.7° | 121.5° |
| N1 | C19 | H25 | 108.6° | 107.8° |
| C19 | C18 | O7 | 122.8° | 117.4° |
| C19 | C18 | O6 | 114.2° | 123.8° |
| C18 | C19 | H25 | 108.1° | 107.9° |
| C29 | C30 | C31 | 115.0° | 109.5° |
| C30 | C29 | H40 | 108.6° | 109.5° |
| C30 | C29 | H41 | 108.6° | 109.5° |
| C29 | C30 | H42 | 108.1° | 109.4° |
| C29 | C30 | H43 | 108.1° | 109.5° |
| C23 | N1 | C24 | 124.8° | 117.4° |
| N1 | C23 | H32 | 109.2° | 108.9° |
| N1 | C23 | H33 | 109.2° | 109.7° |
| N1 | C24 | O8 | 122.3° | 120.9° |
| N1 | C24 | C25 | 119.7° | 119.7° |
| O8 | C24 | C25 | 117.9° | 119.4° |
| C24 | C25 | C26 | 113.8° | 109.0° |
| C24 | C25 | C4 | 108.5° | 111.0° |
| C24 | C25 | H34 | 107.5° | 110.0° |
| C25 | C26 | C31 | 111.4° | 109.5° |
| C26 | C25 | C4 | 112.2° | 108.3° |
| C26 | C25 | H34 | 107.3° | 109.5° |
| C25 | C26 | H35 | 107.2° | 109.4° |
| C26 | C31 | C30 | 111.8° | 109.5° |
| C31 | C26 | H35 | 107.3° | 109.5° |
| C26 | C31 | H45 | 108.9° | 109.5° |
| C26 | C31 | H44 | 108.9° | 109.5° |
| O7 | C18 | O6 | 122.9° | 118.6° |
| C18 | O6 | C16 | 118.6° | 121.6° |
| C25 | C4 | C5 | 121.4° | 120.7° |
| C25 | C4 | C3 | 121.0° | 119.6° |
| C4 | C25 | H34 | 107.2° | 109.0° |
| C31 | C30 | H42 | 108.1° | 109.5° |
| C31 | C30 | H43 | 108.1° | 109.5° |
| C30 | C31 | H45 | 108.9° | 109.4° |
| C30 | C31 | H44 | 108.9° | 109.4° |
| O6 | C16 | C15 | 108.2° | 114.6° |
| O6 | C16 | C17 | 109.2° | 109.0° |
| O6 | C16 | H21 | 108.3° | 108.3° |
| O5 | C15 | C16 | 112.2° | 109.5° |
| O5 | C15 | C14 | 107.5° | 109.2° |
| O5 | C15 | H19 | 109.0° | 108.7° |
| C15 | O5 | H20 | 109.5° | 114.0° |
| C5 | C4 | C3 | 117.5° | 119.6° |
| C4 | C5 | C6 | 121.6° | 120.3° |
| C4 | C5 | H5 | 119.2° | 120.0° |
| C4 | C3 | C2 | 120.9° | 120.4° |
| C4 | C3 | H4 | 119.6° | 119.6° |
| C12 | C13 | C14 | 124.4° | 120.4° |
| C13 | C12 | O4 | 113.0° | 109.1° |
| C13 | C12 | H16 | 108.6° | 109.5° |
| C13 | C12 | H15 | 108.6° | 109.2° |
| C12 | C13 | H17 | 117.8° | 120.1° |
| C13 | C14 | C15 | 125.1° | 118.9° |
| C13 | C14 | H18 | 117.5° | 120.1° |
| C14 | C13 | H17 | 117.8° | 119.5° |
| C5 | C6 | O3 | 125.8° | 119.6° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C6 | C5 | H5 | 119.2° | 119.7° |
| C15 | C16 | C17 | 115.1° | 108.6° |
| C16 | C15 | C14 | 112.0° | 112.4° |
| C16 | C15 | H19 | 108.0° | 108.7° |
| C15 | C16 | H21 | 107.9° | 108.5° |
| C17 | C16 | H21 | 107.9° | 107.5° |
| C16 | C17 | H23 | 109.5° | 109.5° |
| C16 | C17 | H24 | 109.4° | 109.5° |
| C16 | C17 | H22 | 109.5° | 109.4° |
| C12 | O4 | C10 | 113.0° | 114.6° |
| O4 | C12 | H16 | 108.6° | 109.7° |
| O4 | C12 | H15 | 108.6° | 109.8° |
| C3 | C2 | C7 | 121.3° | 120.0° |
| C3 | C2 | O1 | 126.1° | 119.9° |
| C2 | C3 | H4 | 119.6° | 120.0° |
| C15 | C14 | H18 | 117.5° | 121.0° |
| C14 | C15 | H19 | 108.1° | 108.4° |
| C10 | C9 | O3 | 103.0° | 110.0° |
| C9 | C10 | O4 | 112.9° | 109.7° |
| C9 | C10 | C11 | 111.0° | 109.5° |
| C10 | C9 | H10 | 111.1° | 109.1° |
| C10 | C9 | H9 | 111.1° | 109.6° |
| C9 | C10 | H11 | 107.8° | 109.5° |
| C9 | O3 | C6 | 116.0° | 117.1° |
| O3 | C9 | H10 | 111.1° | 109.4° |
| O3 | C9 | H9 | 111.1° | 109.8° |
| O3 | C6 | C7 | 113.7° | 120.5° |
| C6 | C7 | C2 | 118.3° | 119.6° |
| C6 | C7 | O2 | 121.4° | 120.4° |
| O4 | C10 | C11 | 108.4° | 109.3° |
| O4 | C10 | H11 | 108.6° | 109.2° |
| C7 | C2 | O1 | 112.6° | 120.1° |
| C2 | C7 | O2 | 120.3° | 120.0° |
| C2 | O1 | C1 | 115.1° | 117.0° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.4° | 109.4° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C11 | C10 | H11 | 107.9° | 109.6° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| C7 | O2 | C8 | 116.4° | 117.0° |
| O2 | C8 | H7 | 109.5° | 109.4° |
| O2 | C8 | H8 | 109.4° | 109.5° |
| O2 | C8 | H6 | 109.5° | 109.5° |
| H14 | C11 | H12 | 109.5° | 109.4° |
| H14 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H6 | 109.5° | 109.4° |
| H8 | C8 | H6 | 109.5° | 109.5° |
| H10 | C9 | H9 | 109.5° | 108.9° |
| H16 | C12 | H15 | 109.5° | 109.6° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H23 | C17 | H24 | 109.5° | 109.4° |
| H23 | C17 | H22 | 109.5° | 109.5° |
| H24 | C17 | H22 | 109.5° | 109.5° |
| H27 | C20 | H26 | 109.4° | 109.3° |
| H28 | C21 | H29 | 109.4° | 110.1° |
| H30 | C22 | H31 | 109.5° | 109.7° |
| H32 | C23 | H33 | 109.4° | 109.4° |
| H37 | C27 | H36 | 109.5° | 109.5° |
| H38 | C28 | H39 | 109.5° | 109.5° |
| H40 | C29 | H41 | 109.5° | 109.6° |
| H42 | C30 | H43 | 109.5° | 109.4° |
| H45 | C31 | H44 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H27 | 120.4° | 120.2° |
| C21 | C20 | C19 | H26 | 120.4° | 120.3° |
| C20 | C21 | C22 | H28 | 119.7° | 119.1° |
| C20 | C21 | C22 | H29 | 119.6° | 120.2° |
| C20 | C21 | C22 | C23 | 60.7° | 64.3° |
| C21 | C20 | C19 | N1 | 56.0° | 49.2° |
| C21 | C20 | C19 | C18 | 69.4° | 175.3° |
| C21 | C20 | C19 | H25 | 173.9° | 68.9° |
| C21 | C20 | H27 | H26 | 118.7° | 119.9° |
| C20 | C21 | H28 | H29 | 121.0° | 121.3° |
| C20 | C21 | C22 | H30 | 179.2° | 55.7° |
| C20 | C21 | C22 | H31 | 59.4° | 175.9° |
| C19 | C20 | C21 | C22 | 62.4° | 63.1° |
| C20 | C19 | N1 | C18 | 121.4° | 121.8° |
| C20 | C19 | N1 | H25 | 117.6° | 118.0° |
| C20 | C19 | C18 | H25 | 116.7° | 115.6° |
| C20 | C19 | N1 | C23 | 49.3° | 40.1° |
| C20 | C19 | N1 | C24 | 148.3° | 143.6° |
| C20 | C19 | C18 | O7 | 62.1° | 58.4° |
| C20 | C19 | C18 | O6 | 121.2° | 116.9° |
| C19 | C20 | H27 | H26 | 118.7° | 119.5° |
| C19 | C20 | C21 | H28 | 57.2° | 177.9° |
| C19 | C20 | C21 | H29 | 177.9° | 56.6° |
| C27 | C28 | C29 | H38 | 120.6° | 119.9° |
| C27 | C28 | C29 | H39 | 120.6° | 120.0° |
| C28 | C27 | C26 | H37 | 120.5° | 120.0° |
| C28 | C27 | C26 | H36 | 120.5° | 120.0° |
| C27 | C28 | C29 | C30 | 48.4° | 60.0° |
| C28 | C27 | C26 | C25 | 178.6° | 180.0° |
| C28 | C27 | C26 | C31 | 53.3° | 60.0° |
| C28 | C27 | C26 | H35 | 63.0° | 60.0° |
| C28 | C27 | H37 | H36 | 118.4° | 120.0° |
| C27 | C28 | H38 | H39 | 118.2° | 120.0° |
| C27 | C28 | C29 | H40 | 72.1° | 59.9° |
| C27 | C28 | C29 | H41 | 168.9° | 180.0° |
| C29 | C28 | C27 | C26 | 51.7° | 60.0° |
| C28 | C29 | C30 | H40 | 120.5° | 120.0° |
| C28 | C29 | C30 | H41 | 120.5° | 119.9° |
| C28 | C29 | C30 | C31 | 49.3° | 60.0° |
| C29 | C28 | C27 | H37 | 172.2° | 60.0° |
| C29 | C28 | C27 | H36 | 68.8° | 180.0° |
| C29 | C28 | H38 | H39 | 118.2° | 120.1° |
| C28 | C29 | H40 | H41 | 118.4° | 120.0° |
| C28 | C29 | C30 | H42 | 170.1° | 179.9° |
| C28 | C29 | C30 | H43 | 71.5° | 60.0° |
| C21 | C22 | C23 | H30 | 120.1° | 119.5° |
| C21 | C22 | C23 | H31 | 120.1° | 119.8° |
| C21 | C22 | C23 | N1 | 53.9° | 52.0° |
| C22 | C21 | C20 | H27 | 58.0° | 56.9° |
| C22 | C21 | C20 | H26 | 177.1° | 176.7° |
| C22 | C21 | H28 | H29 | 121.1° | 120.4° |
| C21 | C22 | H30 | H31 | 119.6° | 120.1° |
| C21 | C22 | C23 | H32 | 66.3° | 68.1° |
| C21 | C22 | C23 | H33 | 174.1° | 173.0° |
| C27 | C26 | C25 | C24 | 66.7° | 176.7° |
| C27 | C26 | C25 | C31 | 124.4° | 120.0° |
| C27 | C26 | C25 | H35 | 118.4° | 120.0° |
| C27 | C26 | C31 | H35 | 116.2° | 120.0° |
| C27 | C26 | C25 | C4 | 169.6° | 55.9° |
| C27 | C26 | C31 | C30 | 52.7° | 60.0° |
| C27 | C26 | C25 | H34 | 52.1° | 62.9° |
| C26 | C27 | H37 | H36 | 118.4° | 120.0° |
| C26 | C27 | C28 | H38 | 172.3° | 180.0° |
| C26 | C27 | C28 | H39 | 68.9° | 60.0° |
| C27 | C26 | C31 | H45 | 173.1° | 180.0° |
| C27 | C26 | C31 | H44 | 67.7° | 60.0° |
| C22 | C23 | N1 | C19 | 49.5° | 41.9° |
| C22 | C23 | N1 | H32 | 120.2° | 120.0° |
| C22 | C23 | N1 | H33 | 120.2° | 120.3° |
| C22 | C23 | N1 | C24 | 149.9° | 141.6° |
| C23 | C22 | C21 | H28 | 59.0° | 176.7° |
| C23 | C22 | C21 | H29 | 179.7° | 55.9° |
| C23 | C22 | H30 | H31 | 119.6° | 120.6° |
| C22 | C23 | H32 | H33 | 119.5° | 118.4° |
| N1 | C19 | C18 | H25 | 121.2° | 120.1° |
| C19 | N1 | C23 | C24 | 160.5° | 176.5° |
| C19 | N1 | C24 | O8 | 6.4° | 17.4° |
| C19 | N1 | C24 | C25 | 170.4° | 163.3° |
| N1 | C19 | C18 | O7 | 175.8° | 65.9° |
| N1 | C19 | C18 | O6 | 0.9° | 118.8° |
| N1 | C19 | C20 | H27 | 64.4° | 71.0° |
| N1 | C19 | C20 | H26 | 176.4° | 169.5° |
| C19 | N1 | C23 | H32 | 70.7° | 78.1° |
| C19 | N1 | C23 | H33 | 169.7° | 162.2° |
| C18 | C19 | N1 | C23 | 72.0° | 161.9° |
| C18 | C19 | N1 | C24 | 90.3° | 21.7° |
| C19 | C18 | O7 | O6 | 176.5° | 175.6° |
| C19 | C18 | O6 | C16 | 177.3° | 138.8° |
| C18 | C19 | C20 | H27 | 170.2° | 55.1° |
| C18 | C19 | C20 | H26 | 51.1° | 64.4° |
| C29 | C30 | C31 | C26 | 52.3° | 60.0° |
| C29 | C30 | C31 | H42 | 120.8° | 120.0° |
| C29 | C30 | C31 | H43 | 120.8° | 120.0° |
| C30 | C29 | C28 | H38 | 169.0° | 180.0° |
| C30 | C29 | C28 | H39 | 72.2° | 60.0° |
| C30 | C29 | H40 | H41 | 118.4° | 120.0° |
| C29 | C30 | H42 | H43 | 117.5° | 120.0° |
| C29 | C30 | C31 | H45 | 172.7° | 179.9° |
| C29 | C30 | C31 | H44 | 68.1° | 60.0° |
| C23 | N1 | C24 | O8 | 167.1° | 166.1° |
| C23 | N1 | C24 | C25 | 9.6° | 13.2° |
| C23 | N1 | C19 | H25 | 167.0° | 77.9° |
| N1 | C23 | C22 | H30 | 174.0° | 67.5° |
| N1 | C23 | C22 | H31 | 66.2° | 171.8° |
| N1 | C23 | H32 | H33 | 119.5° | 119.8° |
| N1 | C24 | O8 | C25 | 176.8° | 179.3° |
| N1 | C24 | C25 | C26 | 149.9° | 68.0° |
| N1 | C24 | C25 | C4 | 84.4° | 172.8° |
| C24 | N1 | C19 | H25 | 30.7° | 98.4° |
| C24 | N1 | C23 | H32 | 89.9° | 98.4° |
| C24 | N1 | C23 | H33 | 29.7° | 21.3° |
| N1 | C24 | C25 | H34 | 31.2° | 52.1° |
| O8 | C24 | C25 | C26 | 33.2° | 112.7° |
| O8 | C24 | C25 | C4 | 92.5° | 6.6° |
| O8 | C24 | C25 | H34 | 151.9° | 127.2° |
| C24 | C25 | C26 | C4 | 123.7° | 120.9° |
| C24 | C25 | C26 | H34 | 118.8° | 120.4° |
| C24 | C25 | C26 | C31 | 168.9° | 56.7° |
| C24 | C25 | C4 | H34 | 115.8° | 121.2° |
| C24 | C25 | C4 | C5 | 121.2° | 55.9° |
| C24 | C25 | C4 | C3 | 61.6° | 125.4° |
| C24 | C25 | C26 | H35 | 51.7° | 63.3° |
| C25 | C26 | C31 | H35 | 117.1° | 120.0° |
| C26 | C25 | C4 | H34 | 117.5° | 119.1° |
| C25 | C26 | C31 | C30 | 179.4° | 180.0° |
| C26 | C25 | C4 | C5 | 112.1° | 63.8° |
| C26 | C25 | C4 | C3 | 65.0° | 114.9° |
| C25 | C26 | C27 | H37 | 60.8° | 60.0° |
| C25 | C26 | C27 | H36 | 58.1° | 60.0° |
| C25 | C26 | C31 | H45 | 60.2° | 60.0° |
| C25 | C26 | C31 | H44 | 59.0° | 60.0° |
| C31 | C26 | C25 | C4 | 45.2° | 64.2° |
| C26 | C31 | C30 | H45 | 120.4° | 120.1° |
| C26 | C31 | C30 | H44 | 120.4° | 120.0° |
| C31 | C26 | C25 | H34 | 72.4° | 177.1° |
| C31 | C26 | C27 | H37 | 173.8° | 60.0° |
| C31 | C26 | C27 | H36 | 67.3° | 180.0° |
| C26 | C31 | C30 | H42 | 173.1° | 180.0° |
| C26 | C31 | C30 | H43 | 68.5° | 60.0° |
| C26 | C31 | H45 | H44 | 118.9° | 120.0° |
| O7 | C18 | O6 | C16 | 5.9° | 36.5° |
| O7 | C18 | C19 | H25 | 54.6° | 174.0° |
| C18 | O6 | C16 | C15 | 105.3° | 100.7° |
| C18 | O6 | C16 | C17 | 128.7° | 137.4° |
| C18 | O6 | C16 | H21 | 11.5° | 20.7° |
| O6 | C18 | C19 | H25 | 122.1° | 1.3° |
| C25 | C4 | C5 | C3 | 177.3° | 178.7° |
| C25 | C4 | C5 | C6 | 176.9° | 177.1° |
| C25 | C4 | C3 | C2 | 175.6° | 177.7° |
| C25 | C4 | C5 | H5 | 3.1° | 3.3° |
| C25 | C4 | C3 | H4 | 4.4° | 1.6° |
| C4 | C25 | C26 | H35 | 72.0° | 175.8° |
| C30 | C31 | C26 | H35 | 63.5° | 60.0° |
| C31 | C30 | C29 | H40 | 71.2° | 60.0° |
| C31 | C30 | C29 | H41 | 169.8° | 180.0° |
| C31 | C30 | H42 | H43 | 117.5° | 120.0° |
| C30 | C31 | H45 | H44 | 118.9° | 119.9° |
| O6 | C16 | C15 | O5 | 61.3° | 86.9° |
| O6 | C16 | C15 | C17 | 122.5° | 122.2° |
| O6 | C16 | C15 | H21 | 117.0° | 121.2° |
| O6 | C16 | C17 | H21 | 117.5° | 117.2° |
| O6 | C16 | C15 | C14 | 59.8° | 34.6° |
| O6 | C16 | C15 | H19 | 178.6° | 154.5° |
| O6 | C16 | C17 | H23 | 180.0° | 65.5° |
| O6 | C16 | C17 | H24 | 60.0° | 54.5° |
| O6 | C16 | C17 | H22 | 60.0° | 174.5° |
| O5 | C15 | C14 | C13 | 6.6° | 68.2° |
| O5 | C15 | C16 | C14 | 121.0° | 121.5° |
| O5 | C15 | C16 | H19 | 120.1° | 118.6° |
| O5 | C15 | C16 | C17 | 176.3° | 151.0° |
| O5 | C15 | C14 | H19 | 117.5° | 118.2° |
| O5 | C15 | C14 | H18 | 173.4° | 111.9° |
| O5 | C15 | C16 | H21 | 55.7° | 34.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 1.7° | 1.0° |
| C4 | C5 | C6 | O3 | 179.0° | 179.3° |
| C4 | C5 | C6 | C7 | 0.8° | 1.0° |
| C5 | C4 | C3 | H4 | 178.3° | 179.7° |
| C5 | C4 | C25 | H34 | 5.4° | 177.1° |
| C3 | C4 | C5 | C6 | 0.3° | 1.6° |
| C4 | C3 | C2 | H4 | 180.0° | 179.3° |
| C4 | C3 | C2 | C7 | 3.5° | 0.2° |
| C4 | C3 | C2 | O1 | 179.8° | 179.4° |
| C3 | C4 | C5 | H5 | 179.7° | 178.0° |
| C3 | C4 | C25 | H34 | 177.4° | 4.2° |
| C12 | C13 | C14 | H17 | 180.0° | 180.0° |
| C13 | C12 | O4 | H16 | 120.5° | 119.9° |
| C13 | C12 | O4 | H15 | 120.5° | 119.7° |
| C12 | C13 | C14 | C15 | 176.9° | 179.8° |
| C13 | C12 | O4 | C10 | 163.8° | 146.7° |
| C12 | C13 | C14 | H18 | 3.1° | 0.0° |
| C13 | C12 | H16 | H15 | 118.4° | 119.8° |
| C13 | C14 | C15 | C16 | 117.1° | 170.1° |
| C14 | C13 | C12 | O4 | 12.3° | 51.1° |
| C13 | C14 | C15 | H18 | 180.0° | 179.9° |
| C14 | C13 | C12 | H16 | 132.8° | 68.9° |
| C14 | C13 | C12 | H15 | 108.3° | 171.1° |
| C13 | C14 | C15 | H19 | 124.1° | 50.0° |
| C5 | C6 | O3 | C9 | 12.5° | 99.8° |
| C5 | C6 | O3 | C7 | 178.2° | 179.7° |
| C5 | C6 | C7 | C2 | 2.6° | 0.1° |
| C5 | C6 | C7 | O2 | 179.7° | 179.7° |
| C15 | C16 | C17 | H21 | 120.6° | 117.3° |
| C16 | C15 | C14 | H19 | 118.8° | 120.1° |
| C16 | C15 | C14 | H18 | 62.9° | 9.8° |
| C16 | C15 | O5 | H20 | 180.0° | 176.6° |
| C15 | C16 | C17 | H23 | 58.1° | 60.0° |
| C15 | C16 | C17 | H24 | 61.9° | 180.0° |
| C15 | C16 | C17 | H22 | 178.1° | 60.0° |
| C17 | C16 | C15 | C14 | 62.7° | 87.6° |
| C17 | C16 | C15 | H19 | 56.1° | 32.4° |
| C16 | C17 | H23 | H24 | 120.0° | 120.0° |
| C16 | C17 | H23 | H22 | 120.0° | 120.0° |
| C16 | C17 | H24 | H22 | 120.0° | 120.0° |
| C12 | O4 | C10 | C9 | 80.0° | 148.6° |
| C12 | O4 | C10 | C11 | 156.6° | 91.3° |
| C12 | O4 | C10 | H11 | 39.6° | 28.5° |
| O4 | C12 | H16 | H15 | 118.4° | 120.5° |
| O4 | C12 | C13 | H17 | 167.7° | 128.9° |
| C3 | C2 | C7 | C6 | 3.9° | 0.7° |
| C3 | C2 | C7 | O1 | 176.8° | 179.6° |
| C3 | C2 | O1 | C1 | 2.8° | 0.1° |
| C3 | C2 | C7 | O2 | 178.9° | 179.7° |
| C15 | C14 | C13 | H17 | 3.1° | 0.1° |
| C14 | C15 | O5 | H20 | 56.4° | 60.0° |
| C14 | C15 | C16 | H21 | 176.7° | 155.8° |
| C10 | C9 | O3 | H10 | 118.9° | 119.8° |
| C10 | C9 | O3 | H9 | 119.0° | 120.7° |
| C10 | C9 | O3 | C6 | 121.6° | 138.6° |
| C9 | C10 | O4 | C11 | 123.4° | 120.1° |
| C9 | C10 | O4 | H11 | 119.6° | 120.1° |
| C9 | C10 | C11 | H11 | 118.0° | 120.2° |
| C9 | C10 | C11 | H14 | 180.0° | 60.0° |
| C9 | C10 | C11 | H12 | 60.0° | 180.0° |
| C9 | C10 | C11 | H13 | 60.0° | 60.0° |
| C10 | C9 | H10 | H9 | 123.0° | 119.6° |
| C9 | O3 | C6 | C7 | 165.7° | 79.9° |
| O3 | C9 | C10 | O4 | 64.1° | 87.3° |
| O3 | C9 | C10 | C11 | 57.8° | 32.6° |
| O3 | C9 | H10 | H9 | 123.0° | 120.0° |
| O3 | C9 | C10 | H11 | 175.8° | 152.8° |
| O3 | C6 | C7 | C2 | 179.1° | 179.5° |
| O3 | C6 | C7 | O2 | 1.9° | 0.1° |
| O3 | C6 | C5 | H5 | 1.0° | 1.1° |
| C6 | O3 | C9 | H10 | 119.4° | 101.6° |
| C6 | O3 | C9 | H9 | 2.7° | 18.0° |
| C6 | C7 | C2 | O2 | 177.2° | 179.6° |
| C6 | C7 | C2 | O1 | 179.3° | 178.8° |
| C6 | C7 | O2 | C8 | 87.8° | 90.0° |
| C7 | C6 | C5 | H5 | 179.2° | 178.6° |
| O4 | C10 | C11 | H11 | 117.5° | 119.6° |
| O4 | C10 | C11 | H14 | 55.4° | 60.2° |
| O4 | C10 | C11 | H12 | 175.4° | 59.7° |
| O4 | C10 | C11 | H13 | 64.6° | 179.8° |
| O4 | C10 | C9 | H10 | 176.9° | 152.7° |
| O4 | C10 | C9 | H9 | 54.8° | 33.5° |
| C10 | O4 | C12 | H16 | 75.7° | 93.4° |
| C10 | O4 | C12 | H15 | 43.3° | 27.0° |
| C7 | C2 | O1 | C1 | 179.3° | 179.6° |
| C2 | C7 | O2 | C8 | 95.0° | 89.6° |
| C7 | C2 | C3 | H4 | 176.5° | 179.2° |
| O1 | C2 | C7 | O2 | 2.1° | 0.8° |
| O1 | C2 | C3 | H4 | 0.2° | 1.3° |
| C2 | O1 | C1 | H2 | 180.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| C2 | O1 | C1 | H1 | 60.0° | 60.0° |
| C10 | C11 | H14 | H12 | 120.0° | 119.9° |
| C10 | C11 | H14 | H13 | 120.0° | 120.1° |
| C10 | C11 | H12 | H13 | 120.0° | 120.0° |
| C11 | C10 | C9 | H10 | 61.1° | 87.4° |
| C11 | C10 | C9 | H9 | 176.8° | 153.4° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| C7 | O2 | C8 | H7 | 180.0° | 60.0° |
| C7 | O2 | C8 | H8 | 60.0° | 60.0° |
| C7 | O2 | C8 | H6 | 60.0° | 180.0° |
| O2 | C8 | H7 | H8 | 120.0° | 120.0° |
| O2 | C8 | H7 | H6 | 120.0° | 120.0° |
| O2 | C8 | H8 | H6 | 120.0° | 120.1° |
| H18 | C14 | C13 | H17 | 176.9° | 180.0° |
| H18 | C14 | C15 | H19 | 55.9° | 129.9° |
| H14 | C11 | H12 | H13 | 120.0° | 120.0° |
| H14 | C11 | C10 | H11 | 62.0° | 179.8° |
| H12 | C11 | C10 | H11 | 57.9° | 59.9° |
| H13 | C11 | C10 | H11 | 178.0° | 60.1° |
| H7 | C8 | H8 | H6 | 120.0° | 120.0° |
| H10 | C9 | C10 | H11 | 56.9° | 32.8° |
| H9 | C9 | C10 | H11 | 65.2° | 86.4° |
| H16 | C12 | C13 | H17 | 47.2° | 111.1° |
| H15 | C12 | C13 | H17 | 71.7° | 8.9° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H19 | C15 | O5 | H20 | 60.5° | 58.1° |
| H19 | C15 | C16 | H21 | 64.4° | 84.3° |
| H21 | C16 | C17 | H23 | 62.5° | 177.3° |
| H21 | C16 | C17 | H24 | 177.5° | 62.7° |
| H21 | C16 | C17 | H22 | 57.5° | 57.3° |
| H23 | C17 | H24 | H22 | 120.0° | 120.0° |
| H25 | C19 | C20 | H27 | 53.5° | 170.9° |
| H25 | C19 | C20 | H26 | 65.6° | 51.4° |
| H27 | C20 | C21 | H28 | 177.6° | 62.1° |
| H27 | C20 | C21 | H29 | 61.7° | 176.7° |
| H26 | C20 | C21 | H28 | 63.2° | 57.7° |
| H26 | C20 | C21 | H29 | 57.5° | 63.5° |
| H28 | C21 | C22 | H30 | 61.2° | 63.4° |
| H28 | C21 | C22 | H31 | 179.1° | 56.8° |
| H29 | C21 | C22 | H30 | 59.5° | 175.9° |
| H29 | C21 | C22 | H31 | 60.2° | 63.9° |
| H30 | C22 | C23 | H32 | 53.8° | 172.4° |
| H30 | C22 | C23 | H33 | 65.8° | 53.5° |
| H31 | C22 | C23 | H32 | 173.6° | 51.7° |
| H31 | C22 | C23 | H33 | 53.9° | 67.2° |
| H34 | C25 | C26 | H35 | 170.5° | 57.1° |
| H35 | C26 | C27 | H37 | 57.5° | 180.0° |
| H35 | C26 | C27 | H36 | 176.5° | 60.0° |
| H35 | C26 | C31 | H45 | 56.8° | 60.0° |
| H35 | C26 | C31 | H44 | 176.1° | 180.0° |
| H37 | C27 | C28 | H38 | 67.2° | 60.0° |
| H37 | C27 | C28 | H39 | 51.7° | NaN° |
| H36 | C27 | C28 | H38 | 51.8° | 60.0° |
| H36 | C27 | C28 | H39 | 170.6° | 60.0° |
| H38 | C28 | C29 | H40 | 48.5° | 60.0° |
| H38 | C28 | C29 | H41 | 70.5° | 60.1° |
| H39 | C28 | C29 | H40 | 167.3° | 179.9° |
| H39 | C28 | C29 | H41 | 48.4° | 60.0° |
| H40 | C29 | C30 | H42 | 49.6° | 60.1° |
| H40 | C29 | C30 | H43 | 168.0° | 180.0° |
| H41 | C29 | C30 | H42 | 69.4° | 60.0° |
| H41 | C29 | C30 | H43 | 49.0° | 59.9° |
| H42 | C30 | C31 | H45 | 66.5° | 60.0° |
| H42 | C30 | C31 | H44 | 52.7° | 60.0° |
| H43 | C30 | C31 | H45 | 51.8° | 60.0° |
| H43 | C30 | C31 | H44 | 171.1° | 180.0° |
