YGY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C15 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C21 | O7 | sing | 1.43Å | 1.39Å | |
| C21 | C20 | sing | 1.53Å | 1.59Å | |
| O7 | C20 | sing | 1.43Å | 1.34Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| C20 | C18 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| C12 | O5 | sing | 1.45Å | 1.41Å | |
| C11 | O3 | sing | 1.34Å | 1.41Å | |
| C11 | O4 | doub | 1.21Å | 1.19Å | |
| C18 | C10 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| O5 | C13 | sing | 1.34Å | 1.41Å | |
| O3 | C10 | sing | 1.45Å | 1.41Å | |
| O6 | C13 | doub | 1.21Å | 1.19Å | |
| C13 | C2 | sing | 1.51Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C49 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| O2 | C6 | doub | 1.22Å | 1.40Å | |
| C3 | N1 | sing | 1.48Å | 1.46Å | |
| C8 | C7 | doub | 1.33Å | 1.32Å | |
| C6 | C7 | sing | 1.47Å | 1.53Å | |
| C6 | N2 | sing | 1.36Å | 1.46Å | |
| N1 | C4 | sing | 1.37Å | 1.46Å | |
| N2 | C5 | sing | 1.48Å | 1.46Å | |
| C4 | C5 | sing | 1.51Å | 1.54Å | |
| C4 | O1 | doub | 1.21Å | 1.40Å | |
| C5 | C28 | sing | 1.53Å | 1.53Å | |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.51Å | 1.54Å | |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C32 | O8 | sing | 1.36Å | 1.40Å | |
| C32 | C31 | doub | 1.39Å | 1.38Å | Aromatic |
| O8 | C35 | sing | 1.43Å | 1.40Å | |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | CL1 | sing | 1.74Å | 1.79Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | 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 | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.08Å | 1.08Å | |
| C24 | H31 | sing | 1.08Å | 1.08Å | |
| C25 | H32 | sing | 1.08Å | 1.08Å | |
| C26 | H33 | sing | 1.08Å | 1.08Å | |
| C27 | H34 | sing | 1.08Å | 1.08Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.08Å | 1.08Å | |
| C33 | H38 | sing | 1.08Å | 1.08Å | |
| C34 | H39 | sing | 1.08Å | 1.08Å | |
| C35 | H40 | sing | 1.09Å | 1.10Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| C49 | H43 | sing | 1.09Å | 1.10Å | |
| C49 | H44 | sing | 1.09Å | 1.10Å | |
| C49 | H45 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | C26 | 119.8° | 120.0° |
| C25 | C24 | C23 | 119.7° | 120.0° |
| C25 | C24 | H31 | 120.2° | 120.0° |
| C24 | C25 | H32 | 120.1° | 120.0° |
| C25 | C26 | C27 | 119.8° | 120.0° |
| C26 | C25 | H32 | 120.1° | 120.0° |
| C25 | C26 | H33 | 120.1° | 120.0° |
| C24 | C23 | C22 | 119.8° | 120.0° |
| C24 | C23 | H30 | 120.1° | 120.0° |
| C23 | C24 | H31 | 120.1° | 120.0° |
| C26 | C27 | C22 | 121.2° | 120.0° |
| C27 | C26 | H33 | 120.1° | 120.0° |
| C26 | C27 | H34 | 119.4° | 120.0° |
| C23 | C22 | C27 | 119.7° | 120.0° |
| C23 | C22 | C21 | 120.1° | 120.0° |
| C22 | C23 | H30 | 120.1° | 120.0° |
| C27 | C22 | C21 | 120.2° | 120.0° |
| C22 | C27 | H34 | 119.4° | 120.0° |
| C17 | C15 | C16 | 112.8° | 109.5° |
| C17 | C15 | C14 | 112.9° | 109.5° |
| C17 | C15 | H17 | 105.9° | 109.5° |
| C15 | C17 | H26 | 109.5° | 109.4° |
| C15 | C17 | H27 | 109.5° | 109.5° |
| C15 | C17 | H28 | 109.5° | 109.4° |
| C22 | C21 | O7 | 124.6° | 117.8° |
| C22 | C21 | C20 | 162.5° | 117.8° |
| C22 | C21 | H29 | 98.9° | 115.7° |
| C16 | C15 | C14 | 112.8° | 109.5° |
| C16 | C15 | H17 | 105.9° | 109.5° |
| C15 | C16 | H18 | 109.5° | 109.4° |
| C15 | C16 | H19 | 109.5° | 109.5° |
| C15 | C16 | H20 | 109.4° | 109.5° |
| C15 | C14 | C12 | 112.6° | 109.5° |
| C15 | C14 | H14 | 108.7° | 109.4° |
| C15 | C14 | H15 | 108.7° | 109.4° |
| C14 | C15 | H17 | 105.8° | 109.5° |
| O7 | C21 | C20 | 53.1° | 57.6° |
| C21 | O7 | C20 | 71.3° | 64.7° |
| O7 | C21 | H29 | 99.8° | 117.8° |
| C21 | C20 | O7 | 55.7° | 57.7° |
| C21 | C20 | C18 | 109.4° | 117.8° |
| C21 | C20 | H21 | 119.2° | 117.7° |
| C20 | C21 | H29 | 98.6° | 117.8° |
| O7 | C20 | C18 | 109.5° | 117.8° |
| O7 | C20 | H21 | 125.3° | 117.8° |
| C14 | C12 | C11 | 114.3° | 109.5° |
| C14 | C12 | O5 | 110.0° | 109.5° |
| C12 | C14 | H14 | 108.7° | 109.5° |
| C12 | C14 | H15 | 108.7° | 109.5° |
| C14 | C12 | H16 | 107.0° | 109.5° |
| C20 | C18 | C10 | 112.9° | 109.5° |
| C20 | C18 | C19 | 112.9° | 109.5° |
| C18 | C20 | H21 | 120.4° | 115.7° |
| C20 | C18 | H25 | 105.8° | 109.5° |
| C11 | C12 | O5 | 110.0° | 109.3° |
| C12 | C11 | O3 | 119.7° | 119.9° |
| C12 | C11 | O4 | 120.5° | 120.0° |
| C11 | C12 | H16 | 106.9° | 109.5° |
| C12 | O5 | C13 | 116.7° | 117.0° |
| O5 | C12 | H16 | 108.5° | 109.5° |
| O3 | C11 | O4 | 119.7° | 120.0° |
| C11 | O3 | C10 | 113.9° | 116.9° |
| C10 | C18 | C19 | 112.8° | 109.5° |
| C18 | C10 | O3 | 108.0° | 109.5° |
| C18 | C10 | C9 | 113.1° | 109.5° |
| C18 | C10 | H13 | 108.6° | 109.5° |
| C10 | C18 | H25 | 105.8° | 109.5° |
| C18 | C19 | H22 | 109.5° | 109.5° |
| C18 | C19 | H23 | 109.4° | 109.4° |
| C18 | C19 | H24 | 109.5° | 109.4° |
| C19 | C18 | H25 | 105.8° | 109.4° |
| O5 | C13 | O6 | 121.2° | 120.0° |
| O5 | C13 | C2 | 119.4° | 120.0° |
| O3 | C10 | C9 | 108.0° | 109.3° |
| O3 | C10 | H13 | 110.4° | 109.5° |
| O6 | C13 | C2 | 119.4° | 120.0° |
| C13 | C2 | C49 | 109.5° | 109.6° |
| C13 | C2 | C1 | 109.4° | 109.5° |
| C13 | C2 | C3 | 109.5° | 109.4° |
| C10 | C9 | C8 | 112.6° | 109.5° |
| C10 | C9 | H11 | 108.7° | 109.5° |
| C10 | C9 | H12 | 108.7° | 109.5° |
| C9 | C10 | H13 | 108.7° | 109.5° |
| C49 | C2 | C1 | 109.5° | 109.5° |
| C49 | C2 | C3 | 109.5° | 109.5° |
| C2 | C49 | H43 | 109.5° | 109.5° |
| C2 | C49 | H44 | 109.5° | 109.5° |
| C2 | C49 | H45 | 109.5° | 109.4° |
| C1 | C2 | C3 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C3 | N1 | 110.5° | 108.4° |
| C2 | C3 | H2 | 109.2° | 109.6° |
| C2 | C3 | H3 | 109.2° | 109.8° |
| C9 | C8 | C7 | 121.6° | 120.1° |
| C9 | C8 | H1 | 119.2° | 120.0° |
| C8 | C9 | H11 | 108.7° | 109.4° |
| C8 | C9 | H12 | 108.7° | 109.4° |
| O2 | C6 | C7 | 120.4° | 120.6° |
| O2 | C6 | N2 | 118.0° | 120.7° |
| C3 | N1 | C4 | 170.5° | 114.5° |
| N1 | C3 | H2 | 109.2° | 109.6° |
| N1 | C3 | H3 | 109.2° | 109.7° |
| C3 | N1 | H8 | 94.7° | 122.8° |
| C8 | C7 | C6 | 122.1° | 120.2° |
| C7 | C8 | H1 | 119.2° | 119.9° |
| C8 | C7 | H10 | 118.9° | 119.9° |
| C7 | C6 | N2 | 121.6° | 118.7° |
| C6 | C7 | H10 | 118.9° | 119.9° |
| C6 | N2 | C5 | 168.0° | 116.2° |
| C6 | N2 | H4 | 96.0° | 121.9° |
| N1 | C4 | C5 | 122.0° | 118.4° |
| N1 | C4 | O1 | 118.5° | 120.8° |
| C4 | N1 | H8 | 94.8° | 122.7° |
| N2 | C5 | C4 | 110.5° | 109.1° |
| N2 | C5 | C28 | 110.8° | 109.5° |
| C5 | N2 | H4 | 96.0° | 121.9° |
| N2 | C5 | H9 | 108.2° | 109.6° |
| C5 | C4 | O1 | 119.5° | 120.8° |
| C4 | C5 | C28 | 112.6° | 109.5° |
| C4 | C5 | H9 | 107.3° | 109.6° |
| C5 | C28 | C29 | 113.1° | 109.4° |
| C28 | C5 | H9 | 107.3° | 109.6° |
| C5 | C28 | H35 | 108.6° | 109.5° |
| C5 | C28 | H36 | 108.6° | 109.5° |
| C33 | C34 | C29 | 121.3° | 120.0° |
| C34 | C33 | C32 | 120.0° | 120.0° |
| C34 | C33 | H38 | 120.0° | 120.0° |
| C33 | C34 | H39 | 119.4° | 120.0° |
| C34 | C29 | C28 | 121.2° | 119.9° |
| C34 | C29 | C30 | 117.7° | 120.2° |
| C29 | C34 | H39 | 119.4° | 120.0° |
| C33 | C32 | O8 | 120.2° | 120.0° |
| C33 | C32 | C31 | 120.1° | 119.8° |
| C32 | C33 | H38 | 120.0° | 120.1° |
| C28 | C29 | C30 | 121.0° | 119.9° |
| C29 | C28 | H35 | 108.6° | 109.4° |
| C29 | C28 | H36 | 108.5° | 109.5° |
| C29 | C30 | C31 | 120.6° | 120.0° |
| C29 | C30 | H37 | 119.7° | 120.0° |
| O8 | C32 | C31 | 119.7° | 120.1° |
| C32 | O8 | C35 | 113.4° | 117.0° |
| C32 | C31 | C30 | 120.3° | 120.0° |
| C32 | C31 | CL1 | 119.7° | 120.0° |
| O8 | C35 | H40 | 109.5° | 109.5° |
| O8 | C35 | H41 | 109.5° | 109.5° |
| O8 | C35 | H42 | 109.5° | 109.5° |
| C30 | C31 | CL1 | 120.0° | 120.0° |
| C31 | C30 | H37 | 119.7° | 120.0° |
| H2 | C3 | H3 | 109.5° | 109.6° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.4° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H18 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H22 | C19 | H24 | 109.5° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| H26 | C17 | H27 | 109.5° | 109.5° |
| H26 | C17 | H28 | 109.5° | 109.5° |
| H27 | C17 | H28 | 109.4° | 109.5° |
| H35 | C28 | H36 | 109.5° | 109.6° |
| H40 | C35 | H41 | 109.5° | 109.5° |
| H40 | C35 | H42 | 109.5° | 109.5° |
| H41 | C35 | H42 | 109.5° | 109.4° |
| H43 | C49 | H44 | 109.5° | 109.5° |
| H43 | C49 | H45 | 109.5° | 109.4° |
| H44 | C49 | H45 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | C26 | H32 | 180.0° | 179.9° |
| C25 | C24 | C23 | H31 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.2° |
| C25 | C24 | C23 | C22 | 0.0° | 0.0° |
| C25 | C24 | C23 | H30 | 179.9° | 180.0° |
| C24 | C25 | C26 | H33 | 179.9° | 179.9° |
| C26 | C25 | C24 | C23 | 0.1° | 0.1° |
| C25 | C26 | C27 | H33 | 180.0° | 179.9° |
| C25 | C26 | C27 | C22 | 0.0° | 0.5° |
| C26 | C25 | C24 | H31 | 179.9° | 179.9° |
| C25 | C26 | C27 | H34 | 180.0° | 179.9° |
| C24 | C23 | C22 | H30 | 180.0° | 180.0° |
| C24 | C23 | C22 | C27 | 0.0° | 0.3° |
| C24 | C23 | C22 | C21 | 180.0° | 180.0° |
| C23 | C24 | C25 | H32 | 179.9° | 180.0° |
| C26 | C27 | C22 | C23 | 0.0° | 0.6° |
| C26 | C27 | C22 | H34 | 180.0° | 179.4° |
| C26 | C27 | C22 | C21 | 180.0° | 179.8° |
| C27 | C26 | C25 | H32 | 179.9° | 179.8° |
| C23 | C22 | C27 | C21 | 180.0° | 179.7° |
| C23 | C22 | C21 | O7 | 40.2° | 163.6° |
| C23 | C22 | C21 | C20 | 116.6° | 97.6° |
| C23 | C22 | C21 | H29 | 68.3° | 49.4° |
| C22 | C23 | C24 | H31 | 180.0° | 180.0° |
| C23 | C22 | C27 | H34 | 180.0° | 180.0° |
| C27 | C22 | C21 | O7 | 139.7° | 16.1° |
| C27 | C22 | C21 | C20 | 63.4° | 82.1° |
| C27 | C22 | C21 | H29 | 111.7° | 130.9° |
| C27 | C22 | C23 | H30 | 180.0° | 179.7° |
| C22 | C27 | C26 | H33 | 180.0° | 179.6° |
| C17 | C15 | C16 | C14 | 129.4° | 120.0° |
| C17 | C15 | C16 | H17 | 115.3° | 120.0° |
| C17 | C15 | C14 | H17 | 115.3° | 120.0° |
| C17 | C15 | C14 | C12 | 132.4° | 65.8° |
| C17 | C15 | C14 | H14 | 107.1° | 174.2° |
| C17 | C15 | C14 | H15 | 12.0° | 54.2° |
| C17 | C15 | C16 | H18 | 180.0° | 56.5° |
| C17 | C15 | C16 | H19 | 60.0° | 176.5° |
| C17 | C15 | C16 | H20 | 60.0° | 63.5° |
| C15 | C17 | H26 | H27 | 120.0° | 120.0° |
| C15 | C17 | H26 | H28 | 120.0° | 119.9° |
| C15 | C17 | H27 | H28 | 120.0° | 120.0° |
| C22 | C21 | O7 | C20 | 158.5° | 106.9° |
| C22 | C21 | O7 | H29 | 108.1° | 146.3° |
| C22 | C21 | C20 | H29 | 175.1° | 146.3° |
| C22 | C21 | C20 | C18 | 170.1° | 146.3° |
| C22 | C21 | C20 | H21 | 25.8° | 0.0° |
| C21 | C22 | C23 | H30 | 0.0° | 0.0° |
| C21 | C22 | C27 | H34 | 0.0° | 0.3° |
| C16 | C15 | C14 | H17 | 115.3° | 120.0° |
| C16 | C15 | C14 | C12 | 3.0° | 174.2° |
| C16 | C15 | C14 | H14 | 123.5° | 54.2° |
| C16 | C15 | C14 | H15 | 117.4° | 65.8° |
| C15 | C16 | H18 | H19 | 120.0° | 120.0° |
| C15 | C16 | H18 | H20 | 120.0° | 120.0° |
| C15 | C16 | H19 | H20 | 120.0° | 120.0° |
| C16 | C15 | C17 | H26 | 180.0° | 60.0° |
| C16 | C15 | C17 | H27 | 60.0° | 180.0° |
| C16 | C15 | C17 | H28 | 60.0° | 60.0° |
| C15 | C14 | C12 | H14 | 120.5° | 120.0° |
| C15 | C14 | C12 | H15 | 120.5° | 120.0° |
| C15 | C14 | C12 | C11 | 129.2° | 176.6° |
| C15 | C14 | C12 | O5 | 106.6° | 63.5° |
| C15 | C14 | H14 | H15 | 118.5° | 120.0° |
| C15 | C14 | C12 | H16 | 11.1° | 56.6° |
| C14 | C15 | C16 | H18 | 50.6° | 176.5° |
| C14 | C15 | C16 | H19 | 69.4° | 63.5° |
| C14 | C15 | C16 | H20 | 170.6° | 56.5° |
| C14 | C15 | C17 | H26 | 50.6° | 60.0° |
| C14 | C15 | C17 | H27 | 170.6° | 60.0° |
| C14 | C15 | C17 | H28 | 69.4° | 180.0° |
| O7 | C21 | C20 | H29 | 95.9° | 106.8° |
| O7 | C21 | C20 | C18 | 100.9° | 106.9° |
| O7 | C21 | C20 | H21 | 114.9° | 106.9° |
| C21 | C20 | C18 | H21 | 143.8° | 146.9° |
| C21 | C20 | C18 | C10 | 93.9° | 176.4° |
| C21 | C20 | C18 | C19 | 136.6° | 63.6° |
| C21 | C20 | C18 | H25 | 21.4° | 56.3° |
| O7 | C20 | C18 | H21 | 156.9° | 147.0° |
| O7 | C20 | C18 | C10 | 153.2° | 117.5° |
| O7 | C20 | C18 | C19 | 77.3° | 2.5° |
| O7 | C20 | C18 | H25 | 38.0° | 122.5° |
| C14 | C12 | C11 | O5 | 124.2° | 119.9° |
| C14 | C12 | C11 | H16 | 118.2° | 120.1° |
| C14 | C12 | O5 | H16 | 116.7° | 120.1° |
| C14 | C12 | C11 | O3 | 132.8° | 69.5° |
| C14 | C12 | C11 | O4 | 47.0° | 110.5° |
| C14 | C12 | O5 | C13 | 58.8° | 152.5° |
| C12 | C14 | H14 | H15 | 118.6° | 120.1° |
| C12 | C14 | C15 | H17 | 112.2° | 54.2° |
| C20 | C18 | C10 | C19 | 129.5° | 120.0° |
| C20 | C18 | C10 | H25 | 115.3° | 120.0° |
| C20 | C18 | C19 | H25 | 115.3° | 120.0° |
| C20 | C18 | C10 | O3 | 79.6° | 60.1° |
| C20 | C18 | C10 | C9 | 160.9° | 180.0° |
| C20 | C18 | C10 | H13 | 40.2° | 59.9° |
| C20 | C18 | C19 | H22 | 180.0° | 60.0° |
| C20 | C18 | C19 | H23 | 60.0° | 60.0° |
| C20 | C18 | C19 | H24 | 60.0° | 180.0° |
| C18 | C20 | C21 | H29 | 5.0° | 0.0° |
| C11 | C12 | O5 | H16 | 116.6° | 120.0° |
| C12 | C11 | O3 | O4 | 179.8° | 180.0° |
| C11 | C12 | O5 | C13 | 67.9° | 87.5° |
| C12 | C11 | O3 | C10 | 175.4° | 179.4° |
| C11 | C12 | C14 | H14 | 8.7° | 63.4° |
| C11 | C12 | C14 | H15 | 110.3° | 56.7° |
| O5 | C12 | C11 | O3 | 102.9° | 50.5° |
| O5 | C12 | C11 | O4 | 77.2° | 129.6° |
| C12 | O5 | C13 | O6 | 8.3° | 0.6° |
| C12 | O5 | C13 | C2 | 171.9° | 179.4° |
| O5 | C12 | C14 | H14 | 132.9° | 56.4° |
| O5 | C12 | C14 | H15 | 13.9° | 176.5° |
| C11 | O3 | C10 | C18 | 137.3° | 81.0° |
| C11 | O3 | C10 | C9 | 100.1° | 39.0° |
| C11 | O3 | C10 | H13 | 18.6° | 159.0° |
| O3 | C11 | C12 | H16 | 14.7° | 170.5° |
| O4 | C11 | O3 | C10 | 4.5° | 0.6° |
| O4 | C11 | C12 | H16 | 165.2° | 9.6° |
| C10 | C18 | C19 | H25 | 115.2° | 120.0° |
| C18 | C10 | O3 | C9 | 122.6° | 120.0° |
| C18 | C10 | O3 | H13 | 118.6° | 120.0° |
| C18 | C10 | C9 | H13 | 120.7° | 120.0° |
| C18 | C10 | C9 | C8 | 142.4° | 91.4° |
| C18 | C10 | C9 | H11 | 97.1° | 28.5° |
| C18 | C10 | C9 | H12 | 21.9° | 148.6° |
| C10 | C18 | C20 | H21 | 49.9° | 29.5° |
| C10 | C18 | C19 | H22 | 50.4° | 180.0° |
| C10 | C18 | C19 | H23 | 170.5° | 60.0° |
| C10 | C18 | C19 | H24 | 69.5° | 60.0° |
| C19 | C18 | C10 | O3 | 150.9° | 179.9° |
| C19 | C18 | C10 | C9 | 31.4° | 60.0° |
| C19 | C18 | C10 | H13 | 89.4° | 60.1° |
| C19 | C18 | C20 | H21 | 79.6° | 149.5° |
| C18 | C19 | H22 | H23 | 120.0° | 120.0° |
| C18 | C19 | H22 | H24 | 120.0° | 120.0° |
| C18 | C19 | H23 | H24 | 120.0° | 119.9° |
| O5 | C13 | O6 | C2 | 179.9° | 180.0° |
| O5 | C13 | C2 | C49 | 110.3° | 22.4° |
| O5 | C13 | C2 | C1 | 9.6° | 97.7° |
| O5 | C13 | C2 | C3 | 129.7° | 142.4° |
| C13 | O5 | C12 | H16 | 175.4° | 32.4° |
| O3 | C10 | C9 | H13 | 119.8° | 120.0° |
| O3 | C10 | C9 | C8 | 98.1° | 148.6° |
| O3 | C10 | C9 | H11 | 22.4° | 91.4° |
| O3 | C10 | C9 | H12 | 141.4° | 28.6° |
| O3 | C10 | C18 | H25 | 35.6° | 59.9° |
| O6 | C13 | C2 | C49 | 69.6° | 157.6° |
| O6 | C13 | C2 | C1 | 170.5° | 82.3° |
| O6 | C13 | C2 | C3 | 50.4° | 37.7° |
| C13 | C2 | C49 | C1 | 119.9° | 120.1° |
| C13 | C2 | C49 | C3 | 120.1° | 119.9° |
| C13 | C2 | C1 | C3 | 120.0° | 119.9° |
| C13 | C2 | C3 | N1 | 136.9° | 106.9° |
| C13 | C2 | C3 | H2 | 16.7° | 12.8° |
| C13 | C2 | C3 | H3 | 102.9° | 133.3° |
| C13 | C2 | C1 | H5 | 180.0° | 179.9° |
| C13 | C2 | C1 | H6 | 60.0° | 60.1° |
| C13 | C2 | C1 | H7 | 60.0° | 59.9° |
| C13 | C2 | C49 | H43 | 180.0° | 180.0° |
| C13 | C2 | C49 | H44 | 60.0° | 59.9° |
| C13 | C2 | C49 | H45 | 60.0° | 60.1° |
| C10 | C9 | C8 | H11 | 120.5° | 120.0° |
| C10 | C9 | C8 | H12 | 120.5° | 120.0° |
| C10 | C9 | C8 | C7 | 113.5° | 88.8° |
| C10 | C9 | C8 | H1 | 66.5° | 91.7° |
| C10 | C9 | H11 | H12 | 118.5° | 120.0° |
| C9 | C10 | C18 | H25 | 83.9° | 59.9° |
| C49 | C2 | C1 | C3 | 120.0° | 120.0° |
| C49 | C2 | C3 | N1 | 103.0° | 13.2° |
| C49 | C2 | C3 | H2 | 136.8° | 132.8° |
| C49 | C2 | C3 | H3 | 17.1° | 106.6° |
| C49 | C2 | C1 | H5 | 60.1° | 60.0° |
| C49 | C2 | C1 | H6 | 59.9° | 60.0° |
| C49 | C2 | C1 | H7 | 179.9° | 180.0° |
| C2 | C49 | H43 | H44 | 120.0° | 120.1° |
| C2 | C49 | H43 | H45 | 120.0° | 119.9° |
| C2 | C49 | H44 | H45 | 120.0° | 120.0° |
| C1 | C2 | C3 | N1 | 17.0° | 133.2° |
| C1 | C2 | C3 | H2 | 103.2° | 107.1° |
| C1 | C2 | C3 | H3 | 137.1° | 13.4° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C49 | H43 | 60.1° | 59.9° |
| C1 | C2 | C49 | H44 | 179.9° | 180.0° |
| C1 | C2 | C49 | H45 | 59.9° | 60.0° |
| C2 | C3 | N1 | H2 | 120.2° | 119.7° |
| C2 | C3 | N1 | H3 | 120.2° | 119.9° |
| C2 | C3 | N1 | C4 | 71.5° | 106.5° |
| C2 | C3 | H2 | H3 | 119.5° | 120.6° |
| C3 | C2 | C1 | H5 | 59.9° | 60.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | H7 | 60.1° | 60.0° |
| C2 | C3 | N1 | H8 | 108.5° | 73.6° |
| C3 | C2 | C49 | H43 | 60.0° | 60.0° |
| C3 | C2 | C49 | H44 | 60.1° | 60.0° |
| C3 | C2 | C49 | H45 | 180.0° | 180.0° |
| C9 | C8 | C7 | H1 | 180.0° | 179.5° |
| C9 | C8 | C7 | C6 | 0.2° | 1.0° |
| C9 | C8 | C7 | H10 | 179.7° | 179.0° |
| C8 | C9 | H11 | H12 | 118.6° | 120.0° |
| C8 | C9 | C10 | H13 | 21.7° | 28.6° |
| O2 | C6 | C7 | C8 | 28.5° | 2.1° |
| O2 | C6 | C7 | N2 | 179.4° | 180.0° |
| O2 | C6 | N2 | C5 | 78.5° | 2.5° |
| O2 | C6 | N2 | H4 | 101.5° | 177.5° |
| O2 | C6 | C7 | H10 | 151.5° | 177.9° |
| C3 | N1 | C4 | H8 | 180.0° | 179.9° |
| C3 | N1 | C4 | C5 | 9.0° | 179.5° |
| C3 | N1 | C4 | O1 | 171.1° | 0.5° |
| N1 | C3 | H2 | H3 | 119.5° | 120.5° |
| C8 | C7 | C6 | H10 | 180.0° | 180.0° |
| C8 | C7 | C6 | N2 | 152.1° | 177.9° |
| C7 | C8 | C9 | H11 | 7.0° | 151.2° |
| C7 | C8 | C9 | H12 | 126.1° | 31.2° |
| C7 | C6 | N2 | C5 | 100.9° | 177.5° |
| C6 | C7 | C8 | H1 | 179.8° | 179.5° |
| C7 | C6 | N2 | H4 | 79.1° | 2.5° |
| C6 | N2 | C5 | H4 | 180.0° | 180.0° |
| C6 | N2 | C5 | C4 | 28.3° | 35.6° |
| C6 | N2 | C5 | C28 | 153.8° | 84.3° |
| C6 | N2 | C5 | H9 | 88.9° | 155.5° |
| N2 | C6 | C7 | H10 | 27.9° | 2.1° |
| N1 | C4 | C5 | N2 | 10.8° | 169.0° |
| N1 | C4 | C5 | O1 | 179.9° | 180.0° |
| N1 | C4 | C5 | C28 | 135.2° | 49.1° |
| C4 | N1 | C3 | H2 | 48.7° | 13.1° |
| C4 | N1 | C3 | H3 | 168.4° | 133.6° |
| N1 | C4 | C5 | H9 | 106.9° | 71.1° |
| N2 | C5 | C4 | C28 | 124.4° | 119.9° |
| N2 | C5 | C4 | H9 | 117.7° | 119.9° |
| N2 | C5 | C4 | O1 | 169.1° | 11.0° |
| N2 | C5 | C28 | H9 | 117.9° | 120.2° |
| N2 | C5 | C28 | C29 | 74.2° | 65.4° |
| N2 | C5 | C28 | H35 | 46.4° | 54.5° |
| N2 | C5 | C28 | H36 | 165.3° | 174.6° |
| C4 | C5 | C28 | H9 | 117.8° | 120.2° |
| C4 | C5 | C28 | C29 | 161.5° | 175.0° |
| C4 | C5 | N2 | H4 | 151.7° | 144.4° |
| C5 | C4 | N1 | H8 | 171.0° | 0.4° |
| C4 | C5 | C28 | H35 | 77.9° | 65.1° |
| C4 | C5 | C28 | H36 | 41.0° | 55.0° |
| O1 | C4 | C5 | C28 | 44.6° | 130.9° |
| O1 | C4 | N1 | H8 | 8.9° | 179.6° |
| O1 | C4 | C5 | H9 | 73.2° | 108.9° |
| C5 | C28 | C29 | C34 | 14.4° | 90.3° |
| C5 | C28 | C29 | H35 | 120.6° | 119.9° |
| C5 | C28 | C29 | H36 | 120.5° | 120.0° |
| C5 | C28 | C29 | C30 | 165.6° | 90.0° |
| C28 | C5 | N2 | H4 | 26.2° | 95.8° |
| C5 | C28 | H35 | H36 | 118.3° | 120.0° |
| C33 | C34 | C29 | H39 | 180.0° | 179.6° |
| C34 | C33 | C32 | H38 | 180.0° | 179.8° |
| C33 | C34 | C29 | C28 | 180.0° | 179.8° |
| C33 | C34 | C29 | C30 | 0.0° | 0.5° |
| C34 | C33 | C32 | O8 | 180.0° | 179.8° |
| C34 | C33 | C32 | C31 | 0.0° | 0.2° |
| C29 | C34 | C33 | C32 | 0.0° | 0.5° |
| C34 | C29 | C28 | C30 | 180.0° | 179.7° |
| C34 | C29 | C30 | C31 | 0.0° | 0.3° |
| C34 | C29 | C28 | H35 | 135.0° | 149.8° |
| C34 | C29 | C28 | H36 | 106.1° | 29.7° |
| C34 | C29 | C30 | H37 | 180.0° | 179.8° |
| C29 | C34 | C33 | H38 | 180.0° | 179.8° |
| C33 | C32 | O8 | C31 | 180.0° | 180.0° |
| C33 | C32 | O8 | C35 | 165.7° | 0.0° |
| C33 | C32 | C31 | C30 | 0.0° | 0.0° |
| C33 | C32 | C31 | CL1 | 180.0° | 180.0° |
| C32 | C33 | C34 | H39 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 180.0° | 180.0° |
| C29 | C28 | C5 | H9 | 43.7° | 54.8° |
| C29 | C28 | H35 | H36 | 118.3° | 120.1° |
| C28 | C29 | C30 | H37 | 0.0° | 0.1° |
| C28 | C29 | C34 | H39 | 0.0° | 0.3° |
| C29 | C30 | C31 | C32 | 0.0° | 0.0° |
| C29 | C30 | C31 | H37 | 180.0° | 179.9° |
| C29 | C30 | C31 | CL1 | 180.0° | 179.9° |
| C30 | C29 | C28 | H35 | 45.0° | 29.9° |
| C30 | C29 | C28 | H36 | 73.9° | 150.0° |
| C30 | C29 | C34 | H39 | 180.0° | 179.9° |
| O8 | C32 | C31 | C30 | 180.0° | 180.0° |
| O8 | C32 | C31 | CL1 | 0.0° | 0.0° |
| O8 | C32 | C33 | H38 | 0.0° | 0.0° |
| C32 | O8 | C35 | H40 | 180.0° | 60.0° |
| C32 | O8 | C35 | H41 | 60.0° | 60.0° |
| C32 | O8 | C35 | H42 | 60.0° | 180.0° |
| C31 | C32 | O8 | C35 | 14.3° | 180.0° |
| C32 | C31 | C30 | CL1 | 180.0° | 180.0° |
| C32 | C31 | C30 | H37 | 180.0° | 179.9° |
| C31 | C32 | C33 | H38 | 180.0° | 180.0° |
| O8 | C35 | H40 | H41 | 120.0° | 120.0° |
| O8 | C35 | H40 | H42 | 120.0° | 120.0° |
| O8 | C35 | H41 | H42 | 120.0° | 120.0° |
| CL1 | C31 | C30 | H37 | 0.0° | 0.0° |
| H1 | C8 | C7 | H10 | 0.3° | 0.5° |
| H1 | C8 | C9 | H11 | 173.0° | 28.3° |
| H1 | C8 | C9 | H12 | 53.9° | 148.3° |
| H2 | C3 | N1 | H8 | 131.3° | 166.8° |
| H3 | C3 | N1 | H8 | 11.7° | 46.3° |
| H4 | N2 | C5 | H9 | 91.1° | 24.5° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H9 | C5 | C28 | H35 | 164.3° | 174.7° |
| H9 | C5 | C28 | H36 | 76.8° | 65.2° |
| H11 | C9 | C10 | H13 | 142.2° | 148.6° |
| H12 | C9 | C10 | H13 | 98.8° | 91.4° |
| H13 | C10 | C18 | H25 | 155.4° | 180.0° |
| H14 | C14 | C12 | H16 | 109.4° | 176.5° |
| H14 | C14 | C15 | H17 | 8.3° | 65.8° |
| H15 | C14 | C12 | H16 | 131.5° | 63.4° |
| H15 | C14 | C15 | H17 | 127.3° | 174.2° |
| H17 | C15 | C16 | H18 | 64.7° | 63.5° |
| H17 | C15 | C16 | H19 | 175.3° | 56.5° |
| H17 | C15 | C16 | H20 | 55.3° | 176.5° |
| H17 | C15 | C17 | H26 | 64.7° | 180.0° |
| H17 | C15 | C17 | H27 | 55.3° | 60.0° |
| H17 | C15 | C17 | H28 | 175.3° | 60.0° |
| H18 | C16 | H19 | H20 | 120.0° | 120.1° |
| H21 | C20 | C18 | H25 | 165.2° | 90.6° |
| H21 | C20 | C21 | H29 | 149.2° | 146.3° |
| H22 | C19 | H23 | H24 | 120.0° | 120.0° |
| H22 | C19 | C18 | H25 | 64.7° | 60.0° |
| H23 | C19 | C18 | H25 | 55.3° | 180.0° |
| H24 | C19 | C18 | H25 | 175.3° | 60.0° |
| H26 | C17 | H27 | H28 | 120.0° | 120.0° |
| H30 | C23 | C24 | H31 | 0.1° | 0.0° |
| H31 | C24 | C25 | H32 | 0.1° | 0.0° |
| H32 | C25 | C26 | H33 | 0.1° | 0.1° |
| H33 | C26 | C27 | H34 | 0.1° | 0.2° |
| H38 | C33 | C34 | H39 | 0.0° | 0.2° |
| H40 | C35 | H41 | H42 | 120.0° | 120.0° |
| H43 | C49 | H44 | H45 | 120.0° | 120.0° |
