WGR
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 | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| O6 | C40 | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C40 | C39 | sing | 1.51Å | 1.51Å | |
| C40 | N3 | sing | 1.35Å | 1.34Å | |
| C39 | C37 | sing | 1.53Å | 1.52Å | |
| O | C19 | doub | 1.22Å | 1.24Å | |
| C38 | C37 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | doub | 1.33Å | 1.33Å | |
| N3 | C41 | sing | 1.46Å | 1.45Å | |
| C37 | O5 | sing | 1.45Å | 1.47Å | |
| C19 | C18 | sing | 1.47Å | 1.48Å | |
| C19 | N | sing | 1.35Å | 1.34Å | |
| O7 | C46 | doub | 1.21Å | 1.23Å | |
| C41 | C46 | sing | 1.51Å | 1.52Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| C46 | N4 | sing | 1.33Å | 1.33Å | |
| N4 | C45 | sing | 1.47Å | 1.46Å | |
| N | C20 | sing | 1.46Å | 1.45Å | |
| O5 | C36 | sing | 1.34Å | 1.34Å | |
| C45 | C44 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C42 | C43 | sing | 1.52Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| O4 | C36 | doub | 1.21Å | 1.20Å | |
| C36 | C24 | sing | 1.51Å | 1.52Å | |
| C43 | C44 | sing | 1.52Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C24 | N1 | sing | 1.46Å | 1.45Å | |
| O1 | C25 | doub | 1.21Å | 1.22Å | |
| N1 | C25 | sing | 1.35Å | 1.34Å | |
| C25 | C26 | sing | 1.51Å | 1.54Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| O3 | C35 | sing | 1.36Å | 1.36Å | |
| C26 | N2 | sing | 1.48Å | 1.47Å | |
| C26 | C28 | sing | 1.55Å | 1.54Å | |
| N2 | C29 | doub | 1.30Å | 1.27Å | |
| C35 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C35 | C30 | sing | 1.40Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.48Å | 1.46Å | |
| C29 | O2 | sing | 1.35Å | 1.36Å | |
| C28 | O2 | sing | 1.44Å | 1.45Å | |
| C34 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | doub | 1.40Å | 1.40Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C3 | H39 | sing | 1.09Å | 1.10Å | |
| C3 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | H41 | sing | 1.08Å | 1.08Å | |
| C32 | H42 | sing | 1.08Å | 1.08Å | |
| C33 | H43 | sing | 1.08Å | 1.08Å | |
| C34 | H44 | sing | 1.08Å | 1.08Å | |
| C37 | H45 | sing | 1.09Å | 1.10Å | |
| C38 | H46 | sing | 1.09Å | 1.10Å | |
| C38 | H47 | sing | 1.09Å | 1.10Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| C39 | H49 | sing | 1.09Å | 1.10Å | |
| C39 | H50 | sing | 1.09Å | 1.10Å | |
| C4 | H51 | sing | 1.09Å | 1.10Å | |
| C4 | H52 | sing | 1.09Å | 1.10Å | |
| C41 | H53 | sing | 1.09Å | 1.10Å | |
| C42 | H54 | sing | 1.09Å | 1.10Å | |
| C42 | H55 | sing | 1.09Å | 1.10Å | |
| C43 | H56 | sing | 1.09Å | 1.10Å | |
| C43 | H57 | sing | 1.09Å | 1.10Å | |
| C44 | H58 | sing | 1.09Å | 1.10Å | |
| C44 | H59 | sing | 1.09Å | 1.10Å | |
| C45 | H60 | sing | 1.09Å | 1.10Å | |
| C45 | H61 | sing | 1.09Å | 1.10Å | |
| C5 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | H63 | sing | 1.09Å | 1.10Å | |
| C6 | H64 | sing | 1.09Å | 1.10Å | |
| C6 | H65 | sing | 1.09Å | 1.10Å | |
| C7 | H66 | sing | 1.09Å | 1.10Å | |
| C7 | H67 | sing | 1.09Å | 1.10Å | |
| C8 | H68 | sing | 1.09Å | 1.10Å | |
| C8 | H69 | sing | 1.09Å | 1.10Å | |
| C9 | H70 | sing | 1.09Å | 1.10Å | |
| C9 | H71 | sing | 1.09Å | 1.10Å | |
| N1 | H72 | sing | 0.97Å | 1.00Å | |
| N3 | H73 | sing | 0.97Å | 1.00Å | |
| N4 | H74 | sing | 0.97Å | 1.00Å | |
| O3 | H75 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 112.7° | 109.5° |
| C8 | C7 | C6 | 113.3° | 109.5° |
| C8 | C7 | H66 | 108.5° | 109.5° |
| C8 | C7 | H67 | 108.5° | 109.5° |
| C7 | C8 | H68 | 108.7° | 109.5° |
| C7 | C8 | H69 | 108.7° | 109.5° |
| C8 | C9 | C10 | 114.4° | 109.5° |
| C9 | C8 | H68 | 108.6° | 109.5° |
| C9 | C8 | H69 | 108.7° | 109.5° |
| C8 | C9 | H70 | 108.2° | 109.5° |
| C8 | C9 | H71 | 108.2° | 109.5° |
| C9 | C10 | C11 | 113.1° | 109.5° |
| C9 | C10 | H7 | 108.6° | 109.5° |
| C9 | C10 | H8 | 108.6° | 109.5° |
| C10 | C9 | H70 | 108.2° | 109.4° |
| C10 | C9 | H71 | 108.2° | 109.4° |
| C10 | C11 | C12 | 113.5° | 109.4° |
| C11 | C10 | H7 | 108.5° | 109.4° |
| C11 | C10 | H8 | 108.6° | 109.5° |
| C10 | C11 | H9 | 108.4° | 109.5° |
| C10 | C11 | H10 | 108.4° | 109.5° |
| C7 | C6 | C5 | 114.2° | 109.5° |
| C7 | C6 | H64 | 108.3° | 109.5° |
| C7 | C6 | H65 | 108.3° | 109.4° |
| C6 | C7 | H66 | 108.5° | 109.5° |
| C6 | C7 | H67 | 108.5° | 109.4° |
| C11 | C12 | C13 | 113.4° | 109.5° |
| C12 | C11 | H9 | 108.5° | 109.5° |
| C12 | C11 | H10 | 108.5° | 109.5° |
| C11 | C12 | H11 | 108.5° | 109.5° |
| C11 | C12 | H12 | 108.5° | 109.5° |
| C6 | C5 | C4 | 114.2° | 109.5° |
| C6 | C5 | H62 | 108.3° | 109.5° |
| C6 | C5 | H63 | 108.3° | 109.5° |
| C5 | C6 | H64 | 108.3° | 109.5° |
| C5 | C6 | H65 | 108.3° | 109.5° |
| C12 | C13 | C14 | 114.4° | 109.5° |
| C13 | C12 | H11 | 108.4° | 109.5° |
| C13 | C12 | H12 | 108.5° | 109.5° |
| C12 | C13 | H13 | 108.2° | 109.5° |
| C12 | C13 | H14 | 108.2° | 109.5° |
| C5 | C4 | C3 | 113.9° | 109.5° |
| C5 | C4 | H51 | 108.4° | 109.5° |
| C5 | C4 | H52 | 108.3° | 109.5° |
| C4 | C5 | H62 | 108.3° | 109.4° |
| C4 | C5 | H63 | 108.3° | 109.5° |
| C13 | C14 | C15 | 113.6° | 109.5° |
| C14 | C13 | H13 | 108.2° | 109.4° |
| C14 | C13 | H14 | 108.2° | 109.5° |
| C13 | C14 | H15 | 108.4° | 109.5° |
| C13 | C14 | H16 | 108.4° | 109.5° |
| C4 | C3 | C2 | 113.4° | 109.5° |
| C4 | C3 | H39 | 108.5° | 109.5° |
| C4 | C3 | H40 | 108.4° | 109.5° |
| C3 | C4 | H51 | 108.4° | 109.5° |
| C3 | C4 | H52 | 108.3° | 109.5° |
| C14 | C15 | C16 | 113.8° | 109.5° |
| C15 | C14 | H15 | 108.4° | 109.4° |
| C15 | C14 | H16 | 108.4° | 109.4° |
| C14 | C15 | H17 | 108.4° | 109.5° |
| C14 | C15 | H18 | 108.4° | 109.5° |
| C3 | C2 | C1 | 114.4° | 109.5° |
| C3 | C2 | H23 | 108.2° | 109.5° |
| C3 | C2 | H24 | 108.2° | 109.4° |
| C2 | C3 | H39 | 108.5° | 109.5° |
| C2 | C3 | H40 | 108.5° | 109.4° |
| C15 | C16 | C17 | 111.7° | 109.5° |
| C16 | C15 | H17 | 108.4° | 109.5° |
| C16 | C15 | H18 | 108.4° | 109.4° |
| C15 | C16 | H19 | 108.9° | 109.5° |
| C15 | C16 | H20 | 108.9° | 109.5° |
| C2 | C1 | C | 113.2° | 109.5° |
| C2 | C1 | H5 | 108.5° | 109.4° |
| C2 | C1 | H6 | 108.5° | 109.5° |
| C1 | C2 | H23 | 108.2° | 109.5° |
| C1 | C2 | H24 | 108.2° | 109.5° |
| C16 | C17 | C18 | 127.8° | 120.0° |
| C17 | C16 | H19 | 108.9° | 109.5° |
| C17 | C16 | H20 | 108.9° | 109.5° |
| C16 | C17 | H21 | 116.1° | 120.0° |
| O6 | C40 | C39 | 121.4° | 120.0° |
| O6 | C40 | N3 | 122.6° | 120.0° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.4° |
| C | C1 | H5 | 108.5° | 109.5° |
| C | C1 | H6 | 108.5° | 109.5° |
| C39 | C40 | N3 | 116.0° | 120.0° |
| C40 | C39 | C37 | 112.9° | 109.5° |
| C40 | C39 | H49 | 108.6° | 109.5° |
| C40 | C39 | H50 | 108.6° | 109.5° |
| C40 | N3 | C41 | 121.9° | 120.0° |
| C40 | N3 | H73 | 119.1° | 120.0° |
| C39 | C37 | C38 | 112.4° | 109.5° |
| C39 | C37 | O5 | 105.6° | 109.5° |
| C39 | C37 | H45 | 110.0° | 109.5° |
| C37 | C39 | H49 | 108.6° | 109.5° |
| C37 | C39 | H50 | 108.6° | 109.5° |
| O | C19 | C18 | 123.5° | 120.0° |
| O | C19 | N | 122.1° | 120.0° |
| C38 | C37 | O5 | 108.0° | 109.5° |
| C38 | C37 | H45 | 110.1° | 109.5° |
| C37 | C38 | H46 | 109.5° | 109.5° |
| C37 | C38 | H47 | 109.5° | 109.4° |
| C37 | C38 | H48 | 109.5° | 109.5° |
| C17 | C18 | C19 | 124.5° | 120.0° |
| C18 | C17 | H21 | 116.1° | 120.0° |
| C17 | C18 | H22 | 117.8° | 120.0° |
| N3 | C41 | C46 | 108.2° | 109.7° |
| N3 | C41 | C42 | 110.1° | 109.6° |
| N3 | C41 | H53 | 110.3° | 109.8° |
| C41 | N3 | H73 | 119.0° | 120.0° |
| C37 | O5 | C36 | 118.1° | 117.0° |
| O5 | C37 | H45 | 110.7° | 109.5° |
| C18 | C19 | N | 114.4° | 120.0° |
| C19 | C18 | H22 | 117.8° | 120.0° |
| C19 | N | C20 | 122.1° | 120.0° |
| C19 | N | H1 | 119.0° | 120.0° |
| O7 | C46 | C41 | 120.9° | 119.9° |
| O7 | C46 | N4 | 122.1° | 119.9° |
| C46 | C41 | C42 | 109.5° | 108.5° |
| C41 | C46 | N4 | 117.0° | 120.3° |
| C46 | C41 | H53 | 109.4° | 109.6° |
| C41 | C42 | C43 | 113.6° | 110.8° |
| C42 | C41 | H53 | 109.3° | 109.6° |
| C41 | C42 | H54 | 108.4° | 109.3° |
| C41 | C42 | H55 | 108.4° | 109.2° |
| C46 | N4 | C45 | 126.8° | 120.4° |
| C46 | N4 | H74 | 116.6° | 119.9° |
| N4 | C45 | C44 | 114.2° | 108.6° |
| N4 | C45 | H60 | 108.3° | 109.6° |
| N4 | C45 | H61 | 108.3° | 109.8° |
| C45 | N4 | H74 | 116.6° | 119.7° |
| N | C20 | C21 | 111.0° | 109.5° |
| C20 | N | H1 | 118.9° | 120.0° |
| N | C20 | H25 | 109.1° | 109.5° |
| N | C20 | H26 | 109.1° | 109.5° |
| O5 | C36 | O4 | 124.6° | 120.0° |
| O5 | C36 | C24 | 110.5° | 120.0° |
| C45 | C44 | C43 | 114.1° | 110.9° |
| C45 | C44 | H58 | 108.3° | 109.2° |
| C45 | C44 | H59 | 108.3° | 109.2° |
| C44 | C45 | H60 | 108.3° | 109.6° |
| C44 | C45 | H61 | 108.3° | 109.6° |
| C20 | C21 | C22 | 114.8° | 109.5° |
| C21 | C20 | H25 | 109.1° | 109.4° |
| C21 | C20 | H26 | 109.1° | 109.5° |
| C20 | C21 | H27 | 108.1° | 109.4° |
| C20 | C21 | H28 | 108.1° | 109.4° |
| C42 | C43 | C44 | 115.5° | 113.8° |
| C43 | C42 | H54 | 108.5° | 109.2° |
| C43 | C42 | H55 | 108.5° | 109.2° |
| C42 | C43 | H56 | 108.0° | 108.6° |
| C42 | C43 | H57 | 108.0° | 108.6° |
| C21 | C22 | C23 | 113.2° | 109.4° |
| C22 | C21 | H27 | 108.1° | 109.5° |
| C22 | C21 | H28 | 108.1° | 109.5° |
| C21 | C22 | H29 | 108.6° | 109.4° |
| C21 | C22 | H30 | 108.5° | 109.4° |
| O4 | C36 | C24 | 124.8° | 120.0° |
| C36 | C24 | C23 | 111.0° | 109.5° |
| C36 | C24 | N1 | 111.2° | 109.5° |
| C36 | C24 | H33 | 107.5° | 109.5° |
| C44 | C43 | H56 | 107.9° | 108.6° |
| C44 | C43 | H57 | 108.0° | 108.6° |
| C43 | C44 | H58 | 108.3° | 109.2° |
| C43 | C44 | H59 | 108.3° | 109.2° |
| C22 | C23 | C24 | 112.4° | 109.5° |
| C23 | C22 | H29 | 108.5° | 109.5° |
| C23 | C22 | H30 | 108.6° | 109.5° |
| C22 | C23 | H31 | 108.8° | 109.5° |
| C22 | C23 | H32 | 108.7° | 109.5° |
| C23 | C24 | N1 | 111.3° | 109.5° |
| C24 | C23 | H31 | 108.7° | 109.5° |
| C24 | C23 | H32 | 108.7° | 109.5° |
| C23 | C24 | H33 | 107.4° | 109.4° |
| C24 | N1 | C25 | 120.8° | 120.0° |
| N1 | C24 | H33 | 108.3° | 109.5° |
| C24 | N1 | H72 | 119.6° | 120.1° |
| O1 | C25 | N1 | 123.0° | 120.0° |
| O1 | C25 | C26 | 119.5° | 120.0° |
| N1 | C25 | C26 | 117.5° | 120.0° |
| C25 | N1 | H72 | 119.6° | 120.0° |
| C25 | C26 | C27 | 108.8° | 110.8° |
| C25 | C26 | N2 | 109.9° | 110.9° |
| C25 | C26 | C28 | 113.3° | 110.9° |
| C27 | C26 | N2 | 109.0° | 110.9° |
| C27 | C26 | C28 | 111.7° | 111.0° |
| C26 | C27 | H34 | 109.5° | 109.5° |
| C26 | C27 | H35 | 109.4° | 109.5° |
| C26 | C27 | H36 | 109.5° | 109.5° |
| O3 | C35 | C34 | 117.9° | 120.1° |
| O3 | C35 | C30 | 122.2° | 120.1° |
| C35 | O3 | H75 | 109.5° | 114.0° |
| N2 | C26 | C28 | 103.9° | 102.0° |
| C26 | N2 | C29 | 107.2° | 108.4° |
| C26 | C28 | O2 | 104.0° | 101.4° |
| C26 | C28 | H37 | 110.8° | 111.0° |
| C26 | C28 | H38 | 110.8° | 111.0° |
| N2 | C29 | C30 | 126.2° | 123.0° |
| N2 | C29 | O2 | 118.2° | 113.9° |
| C34 | C35 | C30 | 119.9° | 119.7° |
| C35 | C34 | C33 | 120.2° | 120.1° |
| C35 | C34 | H44 | 119.9° | 119.9° |
| C35 | C30 | C29 | 120.0° | 120.2° |
| C35 | C30 | C31 | 118.7° | 119.6° |
| C30 | C29 | O2 | 115.7° | 123.1° |
| C29 | C30 | C31 | 120.2° | 120.2° |
| C29 | O2 | C28 | 105.6° | 107.7° |
| O2 | C28 | H37 | 110.8° | 111.1° |
| O2 | C28 | H38 | 110.8° | 111.0° |
| C34 | C33 | C32 | 120.3° | 120.4° |
| C34 | C33 | H43 | 119.8° | 119.8° |
| C33 | C34 | H44 | 119.9° | 120.0° |
| C30 | C31 | C32 | 120.5° | 119.9° |
| C30 | C31 | H41 | 119.7° | 120.0° |
| C33 | C32 | C31 | 120.4° | 120.3° |
| C33 | C32 | H42 | 119.8° | 119.8° |
| C32 | C33 | H43 | 119.9° | 119.8° |
| C32 | C31 | H41 | 119.7° | 120.1° |
| C31 | C32 | H42 | 119.8° | 119.9° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H23 | C2 | H24 | 109.4° | 109.5° |
| H25 | C20 | H26 | 109.5° | 109.5° |
| H27 | C21 | H28 | 109.5° | 109.4° |
| H29 | C22 | H30 | 109.5° | 109.5° |
| H31 | C23 | H32 | 109.5° | 109.4° |
| H34 | C27 | H35 | 109.4° | 109.5° |
| H34 | C27 | H36 | 109.5° | 109.5° |
| H35 | C27 | H36 | 109.5° | 109.5° |
| H37 | C28 | H38 | 109.5° | 111.0° |
| H39 | C3 | H40 | 109.5° | 109.5° |
| H46 | C38 | H47 | 109.5° | 109.4° |
| H46 | C38 | H48 | 109.4° | 109.5° |
| H47 | C38 | H48 | 109.5° | 109.4° |
| H49 | C39 | H50 | 109.4° | 109.4° |
| H51 | C4 | H52 | 109.5° | 109.5° |
| H54 | C42 | H55 | 109.5° | 109.2° |
| H56 | C43 | H57 | 109.4° | 108.4° |
| H58 | C44 | H59 | 109.5° | 109.2° |
| H60 | C45 | H61 | 109.5° | 109.6° |
| H62 | C5 | H63 | 109.4° | 109.4° |
| H64 | C6 | H65 | 109.4° | 109.5° |
| H66 | C7 | H67 | 109.5° | 109.5° |
| H68 | C8 | H69 | 109.5° | 109.4° |
| H70 | C9 | H71 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H68 | 120.5° | 120.1° |
| C7 | C8 | C9 | H69 | 120.5° | 120.0° |
| C7 | C8 | C9 | C10 | 172.3° | 180.0° |
| C8 | C7 | C6 | H66 | 120.6° | 120.0° |
| C8 | C7 | C6 | H67 | 120.6° | 120.0° |
| C8 | C7 | C6 | C5 | 171.9° | 180.0° |
| C8 | C7 | C6 | H64 | 51.1° | 60.0° |
| C8 | C7 | C6 | H65 | 67.4° | 60.0° |
| C8 | C7 | H66 | H67 | 118.3° | 120.0° |
| C7 | C8 | H68 | H69 | 118.5° | 120.0° |
| C7 | C8 | C9 | H70 | 51.6° | 60.0° |
| C7 | C8 | C9 | H71 | 67.0° | 60.0° |
| C8 | C9 | C10 | H70 | 120.7° | 120.0° |
| C8 | C9 | C10 | H71 | 120.7° | 120.0° |
| C8 | C9 | C10 | C11 | 168.2° | 180.0° |
| C9 | C8 | C7 | C6 | 54.4° | 180.0° |
| C8 | C9 | C10 | H7 | 71.3° | 60.0° |
| C8 | C9 | C10 | H8 | 47.6° | 60.0° |
| C9 | C8 | C7 | H66 | 175.0° | 60.0° |
| C9 | C8 | C7 | H67 | 66.1° | 60.0° |
| C9 | C8 | H68 | H69 | 118.5° | 120.0° |
| C8 | C9 | H70 | H71 | 117.8° | 120.0° |
| C9 | C10 | C11 | H7 | 120.6° | 120.0° |
| C9 | C10 | C11 | H8 | 120.5° | 120.0° |
| C9 | C10 | C11 | C12 | 48.7° | 180.0° |
| C9 | C10 | H7 | H8 | 118.4° | 120.0° |
| C9 | C10 | C11 | H9 | 169.3° | 60.0° |
| C9 | C10 | C11 | H10 | 71.9° | 60.0° |
| C10 | C9 | C8 | H68 | 67.2° | 59.9° |
| C10 | C9 | C8 | H69 | 51.8° | 60.0° |
| C10 | C9 | H70 | H71 | 117.8° | 119.9° |
| C10 | C11 | C12 | H9 | 120.6° | 120.0° |
| C10 | C11 | C12 | H10 | 120.6° | 120.0° |
| C10 | C11 | C12 | C13 | 165.8° | 180.0° |
| C11 | C10 | H7 | H8 | 118.3° | 120.0° |
| C10 | C11 | H9 | H10 | 118.1° | 120.0° |
| C10 | C11 | C12 | H11 | 73.7° | 60.0° |
| C10 | C11 | C12 | H12 | 45.2° | 60.0° |
| C11 | C10 | C9 | H70 | 47.5° | 60.0° |
| C11 | C10 | C9 | H71 | 71.1° | 60.0° |
| C7 | C6 | C5 | H64 | 120.7° | 120.0° |
| C7 | C6 | C5 | H65 | 120.7° | 120.0° |
| C7 | C6 | C5 | C4 | 82.7° | 180.0° |
| C7 | C6 | C5 | H62 | 156.5° | 60.0° |
| C7 | C6 | C5 | H63 | 38.0° | 60.0° |
| C7 | C6 | H64 | H65 | 117.9° | 120.0° |
| C6 | C7 | H66 | H67 | 118.3° | 120.0° |
| C6 | C7 | C8 | H68 | 174.9° | 60.0° |
| C6 | C7 | C8 | H69 | 66.1° | 60.0° |
| C11 | C12 | C13 | H11 | 120.6° | 120.0° |
| C11 | C12 | C13 | H12 | 120.6° | 120.1° |
| C11 | C12 | C13 | C14 | 178.6° | 180.0° |
| C12 | C11 | C10 | H7 | 71.9° | 60.0° |
| C12 | C11 | C10 | H8 | 169.2° | 60.0° |
| C12 | C11 | H9 | H10 | 118.2° | 120.0° |
| C11 | C12 | H11 | H12 | 118.2° | 120.0° |
| C11 | C12 | C13 | H13 | 57.9° | 60.1° |
| C11 | C12 | C13 | H14 | 60.7° | 59.9° |
| C6 | C5 | C4 | H62 | 120.7° | 120.0° |
| C6 | C5 | C4 | H63 | 120.7° | 120.0° |
| C6 | C5 | C4 | C3 | 113.2° | 180.0° |
| C6 | C5 | C4 | H51 | 126.1° | 60.0° |
| C6 | C5 | C4 | H52 | 7.4° | 60.0° |
| C6 | C5 | H62 | H63 | 117.8° | 120.0° |
| C5 | C6 | H64 | H65 | 117.8° | 120.0° |
| C5 | C6 | C7 | H66 | 67.6° | 60.0° |
| C5 | C6 | C7 | H67 | 51.3° | 60.0° |
| C12 | C13 | C14 | H13 | 120.7° | 120.0° |
| C12 | C13 | C14 | H14 | 120.7° | 120.1° |
| C12 | C13 | C14 | C15 | 110.8° | 180.0° |
| C13 | C12 | C11 | H9 | 45.2° | 60.0° |
| C13 | C12 | C11 | H10 | 73.6° | 59.9° |
| C13 | C12 | H11 | H12 | 118.2° | 120.0° |
| C12 | C13 | H13 | H14 | 117.8° | 120.0° |
| C12 | C13 | C14 | H15 | 9.8° | 60.0° |
| C12 | C13 | C14 | H16 | 128.6° | 60.0° |
| C5 | C4 | C3 | H51 | 120.7° | 120.0° |
| C5 | C4 | C3 | H52 | 120.6° | 120.0° |
| C5 | C4 | C3 | C2 | 131.7° | 180.0° |
| C5 | C4 | C3 | H39 | 107.8° | 60.0° |
| C5 | C4 | C3 | H40 | 11.1° | 60.0° |
| C5 | C4 | H51 | H52 | 118.0° | 120.0° |
| C4 | C5 | H62 | H63 | 117.8° | 120.0° |
| C4 | C5 | C6 | H64 | 38.0° | 60.0° |
| C4 | C5 | C6 | H65 | 156.6° | 60.0° |
| C13 | C14 | C15 | H15 | 120.6° | 120.0° |
| C13 | C14 | C15 | H16 | 120.6° | 120.0° |
| C13 | C14 | C15 | C16 | 163.7° | 180.0° |
| C14 | C13 | C12 | H11 | 60.8° | 60.0° |
| C14 | C13 | C12 | H12 | 58.0° | 60.0° |
| C14 | C13 | H13 | H14 | 117.8° | 120.0° |
| C13 | C14 | H15 | H16 | 118.2° | 120.0° |
| C13 | C14 | C15 | H17 | 43.1° | 60.0° |
| C13 | C14 | C15 | H18 | 75.6° | 60.1° |
| C4 | C3 | C2 | H39 | 120.6° | 120.0° |
| C4 | C3 | C2 | H40 | 120.5° | 120.0° |
| C4 | C3 | C2 | C1 | 126.7° | 180.0° |
| C4 | C3 | C2 | H23 | 112.5° | 60.0° |
| C4 | C3 | C2 | H24 | 6.0° | 60.0° |
| C4 | C3 | H39 | H40 | 118.2° | 120.0° |
| C3 | C4 | H51 | H52 | 118.0° | 120.0° |
| C3 | C4 | C5 | H62 | 7.5° | 60.0° |
| C3 | C4 | C5 | H63 | 126.1° | 59.9° |
| C14 | C15 | C16 | H17 | 120.6° | 120.0° |
| C14 | C15 | C16 | H18 | 120.6° | 120.0° |
| C14 | C15 | C16 | C17 | 137.8° | 180.0° |
| C15 | C14 | C13 | H13 | 128.5° | 60.0° |
| C15 | C14 | C13 | H14 | 9.9° | 60.0° |
| C15 | C14 | H15 | H16 | 118.1° | 120.0° |
| C14 | C15 | H17 | H18 | 118.0° | 120.0° |
| C14 | C15 | C16 | H19 | 17.5° | 59.9° |
| C14 | C15 | C16 | H20 | 101.8° | 60.0° |
| C3 | C2 | C1 | H23 | 120.7° | 120.0° |
| C3 | C2 | C1 | H24 | 120.8° | 120.0° |
| C3 | C2 | C1 | C | 88.2° | 180.0° |
| C3 | C2 | C1 | H5 | 151.3° | 60.0° |
| C3 | C2 | C1 | H6 | 32.4° | 60.0° |
| C3 | C2 | H23 | H24 | 117.8° | 120.0° |
| C2 | C3 | H39 | H40 | 118.2° | 120.0° |
| C2 | C3 | C4 | H51 | 11.0° | 60.0° |
| C2 | C3 | C4 | H52 | 107.7° | 60.0° |
| C15 | C16 | C17 | H19 | 120.4° | 120.1° |
| C15 | C16 | C17 | H20 | 120.3° | 120.0° |
| C15 | C16 | C17 | C18 | 138.6° | 129.2° |
| C16 | C15 | C14 | H15 | 75.7° | 60.0° |
| C16 | C15 | C14 | H16 | 43.1° | 60.0° |
| C16 | C15 | H17 | H18 | 118.0° | 120.0° |
| C15 | C16 | H19 | H20 | 118.9° | 120.0° |
| C15 | C16 | C17 | H21 | 41.4° | 50.8° |
| C2 | C1 | C | H5 | 120.5° | 120.0° |
| C2 | C1 | C | H6 | 120.5° | 120.0° |
| C2 | C1 | C | H2 | 180.0° | 60.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C2 | C1 | C | H4 | 60.0° | 180.0° |
| C2 | C1 | H5 | H6 | 118.3° | 120.0° |
| C1 | C2 | H23 | H24 | 117.7° | 120.0° |
| C1 | C2 | C3 | H39 | 6.2° | 60.0° |
| C1 | C2 | C3 | H40 | 112.7° | 60.0° |
| C16 | C17 | C18 | H21 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.9° | 16.0° |
| C17 | C16 | C15 | H17 | 101.5° | 60.0° |
| C17 | C16 | C15 | H18 | 17.2° | 60.0° |
| C17 | C16 | H19 | H20 | 119.0° | 120.0° |
| C16 | C17 | C18 | H22 | 179.1° | 164.1° |
| O6 | C40 | C39 | N3 | 179.5° | 180.0° |
| O6 | C40 | C39 | C37 | 63.8° | 0.0° |
| O6 | C40 | N3 | C41 | 37.4° | 0.0° |
| O6 | C40 | C39 | H49 | 56.8° | 120.1° |
| O6 | C40 | C39 | H50 | 175.7° | 120.0° |
| O6 | C40 | N3 | H73 | 142.6° | 180.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 119.9° |
| C | C1 | H5 | H6 | 118.3° | 120.0° |
| C | C1 | C2 | H23 | 32.6° | 60.0° |
| C | C1 | C2 | H24 | 151.1° | 60.0° |
| C40 | C39 | C37 | H49 | 120.5° | 120.0° |
| C40 | C39 | C37 | H50 | 120.5° | 120.0° |
| C40 | C39 | C37 | C38 | 144.8° | 175.0° |
| C39 | C40 | N3 | C41 | 143.1° | 180.0° |
| C40 | C39 | C37 | O5 | 97.6° | 65.0° |
| C40 | C39 | C37 | H45 | 21.8° | 55.0° |
| C40 | C39 | H49 | H50 | 118.4° | 120.0° |
| C39 | C40 | N3 | H73 | 36.9° | 0.0° |
| N3 | C40 | C39 | C37 | 116.8° | 180.0° |
| C40 | N3 | C41 | H73 | 180.0° | 180.0° |
| C40 | N3 | C41 | C46 | 155.9° | 85.0° |
| C40 | N3 | C41 | C42 | 84.5° | 156.0° |
| N3 | C40 | C39 | H49 | 122.7° | 60.0° |
| N3 | C40 | C39 | H50 | 3.8° | 60.0° |
| C40 | N3 | C41 | H53 | 36.2° | 35.5° |
| C39 | C37 | C38 | O5 | 116.1° | 120.0° |
| C39 | C37 | C38 | H45 | 122.9° | 120.0° |
| C39 | C37 | O5 | H45 | 119.0° | 120.0° |
| C39 | C37 | O5 | C36 | 163.8° | 150.0° |
| C39 | C37 | C38 | H46 | 180.0° | 60.1° |
| C39 | C37 | C38 | H47 | 60.0° | 180.0° |
| C39 | C37 | C38 | H48 | 60.0° | 60.1° |
| C37 | C39 | H49 | H50 | 118.4° | 120.0° |
| O | C19 | C18 | C17 | 3.5° | 7.4° |
| O | C19 | C18 | N | 176.5° | 180.0° |
| O | C19 | N | C20 | 27.0° | 0.0° |
| O | C19 | N | H1 | 153.0° | 179.7° |
| O | C19 | C18 | H22 | 176.5° | 172.6° |
| C38 | C37 | O5 | H45 | 120.6° | 120.0° |
| C38 | C37 | O5 | C36 | 75.8° | 90.0° |
| C37 | C38 | H46 | H47 | 120.0° | 119.9° |
| C37 | C38 | H46 | H48 | 120.0° | 120.1° |
| C37 | C38 | H47 | H48 | 120.0° | 120.0° |
| C38 | C37 | C39 | H49 | 24.3° | 65.0° |
| C38 | C37 | C39 | H50 | 94.6° | 55.0° |
| C17 | C18 | C19 | H22 | 180.0° | 179.9° |
| C17 | C18 | C19 | N | 180.0° | 172.6° |
| C18 | C17 | C16 | H19 | 18.2° | 9.1° |
| C18 | C17 | C16 | H20 | 101.1° | 110.8° |
| N3 | C41 | C46 | O7 | 18.2° | 10.9° |
| N3 | C41 | C46 | C42 | 120.0° | 119.7° |
| N3 | C41 | C46 | H53 | 120.3° | 120.6° |
| N3 | C41 | C42 | H53 | 121.3° | 120.6° |
| N3 | C41 | C46 | N4 | 161.8° | 169.1° |
| N3 | C41 | C42 | C43 | 161.2° | 155.4° |
| N3 | C41 | C42 | H54 | 40.6° | 35.0° |
| N3 | C41 | C42 | H55 | 78.1° | 84.3° |
| C37 | O5 | C36 | O4 | 1.0° | 0.0° |
| C37 | O5 | C36 | C24 | 178.0° | 180.0° |
| O5 | C37 | C38 | H46 | 63.9° | 59.9° |
| O5 | C37 | C38 | H47 | 176.1° | 60.0° |
| O5 | C37 | C38 | H48 | 56.1° | 180.0° |
| O5 | C37 | C39 | H49 | 141.9° | 55.0° |
| O5 | C37 | C39 | H50 | 22.9° | 175.0° |
| C18 | C19 | N | C20 | 149.6° | 180.0° |
| C18 | C19 | N | H1 | 30.4° | 0.3° |
| C19 | C18 | C17 | H21 | 179.1° | 164.1° |
| C19 | N | C20 | H1 | 180.0° | 179.7° |
| C19 | N | C20 | C21 | 56.2° | 179.7° |
| N | C19 | C18 | H22 | 0.0° | 7.4° |
| C19 | N | C20 | H25 | 176.4° | 60.3° |
| C19 | N | C20 | H26 | 64.0° | 59.7° |
| O7 | C46 | C41 | N4 | 179.9° | 180.0° |
| O7 | C46 | C41 | C42 | 101.8° | 108.8° |
| O7 | C46 | N4 | C45 | 158.8° | 179.7° |
| O7 | C46 | C41 | H53 | 138.4° | 131.5° |
| O7 | C46 | N4 | H74 | 21.2° | 0.3° |
| C46 | C41 | C42 | H53 | 119.9° | 119.7° |
| C41 | C46 | N4 | C45 | 21.2° | 0.3° |
| C46 | C41 | C42 | C43 | 79.9° | 84.9° |
| C46 | C41 | C42 | H54 | 159.5° | 154.8° |
| C46 | C41 | C42 | H55 | 40.7° | 35.4° |
| C46 | C41 | N3 | H73 | 24.1° | 95.0° |
| C41 | C46 | N4 | H74 | 158.8° | 179.7° |
| C42 | C41 | C46 | N4 | 78.3° | 71.2° |
| C41 | C42 | C43 | H54 | 120.6° | 120.4° |
| C41 | C42 | C43 | H55 | 120.6° | 120.3° |
| C41 | C42 | C43 | C44 | 61.8° | 66.8° |
| C41 | C42 | H54 | H55 | 118.1° | 119.4° |
| C41 | C42 | C43 | H56 | 59.1° | 54.3° |
| C41 | C42 | C43 | H57 | 177.3° | 172.0° |
| C42 | C41 | N3 | H73 | 95.5° | 24.0° |
| C46 | N4 | C45 | H74 | 180.0° | 180.0° |
| C46 | N4 | C45 | C44 | 49.9° | 72.0° |
| N4 | C46 | C41 | H53 | 41.5° | 48.5° |
| C46 | N4 | C45 | H60 | 170.6° | 47.7° |
| C46 | N4 | C45 | H61 | 70.8° | 168.2° |
| N4 | C45 | C44 | H60 | 120.7° | 119.7° |
| N4 | C45 | C44 | H61 | 120.7° | 120.0° |
| N4 | C45 | C44 | C43 | 77.2° | 86.4° |
| N4 | C45 | C44 | H58 | 43.5° | 153.2° |
| N4 | C45 | C44 | H59 | 162.2° | 34.0° |
| N4 | C45 | H60 | H61 | 117.9° | 120.6° |
| N | C20 | C21 | H25 | 120.2° | 120.0° |
| N | C20 | C21 | H26 | 120.2° | 120.0° |
| N | C20 | C21 | C22 | 105.4° | 180.0° |
| N | C20 | H25 | H26 | 119.3° | 120.0° |
| N | C20 | C21 | H27 | 133.8° | 59.9° |
| N | C20 | C21 | H28 | 15.3° | 60.0° |
| O5 | C36 | O4 | C24 | 178.8° | 180.0° |
| O5 | C36 | C24 | C23 | 106.3° | 80.0° |
| O5 | C36 | C24 | N1 | 129.2° | 160.0° |
| O5 | C36 | C24 | H33 | 10.8° | 40.0° |
| C36 | O5 | C37 | H45 | 44.9° | 30.0° |
| C45 | C44 | C43 | C42 | 64.4° | 67.0° |
| C45 | C44 | C43 | H58 | 120.7° | 120.4° |
| C45 | C44 | C43 | H59 | 120.7° | 120.3° |
| C45 | C44 | C43 | H56 | 56.5° | 54.1° |
| C45 | C44 | C43 | H57 | 174.7° | 171.9° |
| C45 | C44 | H58 | H59 | 117.9° | 119.3° |
| C44 | C45 | H60 | H61 | 117.8° | 120.3° |
| C44 | C45 | N4 | H74 | 130.1° | 108.1° |
| C20 | C21 | C22 | H27 | 120.8° | 120.0° |
| C20 | C21 | C22 | H28 | 120.8° | 120.0° |
| C20 | C21 | C22 | C23 | 159.3° | 180.0° |
| C21 | C20 | N | H1 | 123.8° | 0.0° |
| C21 | C20 | H25 | H26 | 119.3° | 120.0° |
| C20 | C21 | H27 | H28 | 117.6° | 119.9° |
| C20 | C21 | C22 | H29 | 80.2° | 60.0° |
| C20 | C21 | C22 | H30 | 38.7° | 60.0° |
| C42 | C43 | C44 | H56 | 120.9° | 121.1° |
| C42 | C43 | C44 | H57 | 120.9° | 121.2° |
| C43 | C42 | C41 | H53 | 39.9° | 34.8° |
| C43 | C42 | H54 | H55 | 118.2° | 119.3° |
| C42 | C43 | H56 | H57 | 117.3° | 117.8° |
| C42 | C43 | C44 | H58 | 56.3° | 172.7° |
| C42 | C43 | C44 | H59 | 174.9° | 53.4° |
| C21 | C22 | C23 | H29 | 120.6° | 120.0° |
| C21 | C22 | C23 | H30 | 120.5° | 120.0° |
| C21 | C22 | C23 | C24 | 65.5° | 180.0° |
| C22 | C21 | C20 | H25 | 14.8° | 60.0° |
| C22 | C21 | C20 | H26 | 134.3° | 60.0° |
| C22 | C21 | H27 | H28 | 117.6° | 120.1° |
| C21 | C22 | H29 | H30 | 118.3° | 120.0° |
| C21 | C22 | C23 | H31 | 55.0° | 60.0° |
| C21 | C22 | C23 | H32 | 174.1° | 60.0° |
| O4 | C36 | C24 | C23 | 72.6° | 100.0° |
| O4 | C36 | C24 | N1 | 51.8° | 20.0° |
| O4 | C36 | C24 | H33 | 170.3° | 140.0° |
| C36 | C24 | C23 | C22 | 93.3° | 175.0° |
| C36 | C24 | C23 | N1 | 124.4° | 120.0° |
| C36 | C24 | C23 | H33 | 117.2° | 120.0° |
| C36 | C24 | N1 | H33 | 117.9° | 120.0° |
| C36 | C24 | N1 | C25 | 86.8° | 60.0° |
| C36 | C24 | C23 | H31 | 27.2° | 54.9° |
| C36 | C24 | C23 | H32 | 146.3° | 65.0° |
| C36 | C24 | N1 | H72 | 93.2° | 120.0° |
| C44 | C43 | C42 | H54 | 177.6° | 172.8° |
| C44 | C43 | C42 | H55 | 58.8° | 53.5° |
| C44 | C43 | H56 | H57 | 117.3° | 117.9° |
| C43 | C44 | H58 | H59 | 117.9° | 119.3° |
| C43 | C44 | C45 | H60 | 162.1° | 33.3° |
| C43 | C44 | C45 | H61 | 43.5° | 153.6° |
| C22 | C23 | C24 | H31 | 120.4° | 120.1° |
| C22 | C23 | C24 | H32 | 120.4° | 120.0° |
| C22 | C23 | C24 | N1 | 142.3° | 65.0° |
| C23 | C22 | C21 | H27 | 38.5° | 60.0° |
| C23 | C22 | C21 | H28 | 80.0° | 60.0° |
| C23 | C22 | H29 | H30 | 118.3° | 120.1° |
| C22 | C23 | H31 | H32 | 118.7° | 120.0° |
| C22 | C23 | C24 | H33 | 23.9° | 55.0° |
| C23 | C24 | N1 | H33 | 117.8° | 119.9° |
| C23 | C24 | N1 | C25 | 148.9° | 60.0° |
| C24 | C23 | C22 | H29 | 173.9° | 60.0° |
| C24 | C23 | C22 | H30 | 55.1° | 60.1° |
| C24 | C23 | H31 | H32 | 118.7° | 119.9° |
| C23 | C24 | N1 | H72 | 31.1° | 120.0° |
| C24 | N1 | C25 | O1 | 2.5° | 0.0° |
| C24 | N1 | C25 | H72 | 180.0° | 180.0° |
| C24 | N1 | C25 | C26 | 178.5° | 180.0° |
| N1 | C24 | C23 | H31 | 97.2° | 175.0° |
| N1 | C24 | C23 | H32 | 21.9° | 55.1° |
| O1 | C25 | N1 | C26 | 179.0° | 180.0° |
| O1 | C25 | C26 | C27 | 30.6° | 92.8° |
| O1 | C25 | C26 | N2 | 149.9° | 143.6° |
| O1 | C25 | C26 | C28 | 94.4° | 31.0° |
| O1 | C25 | N1 | H72 | 177.5° | 180.0° |
| N1 | C25 | C26 | C27 | 150.4° | 87.2° |
| N1 | C25 | C26 | N2 | 31.0° | 36.4° |
| N1 | C25 | C26 | C28 | 84.7° | 149.0° |
| C25 | N1 | C24 | H33 | 31.1° | 180.0° |
| C25 | C26 | C27 | N2 | 119.8° | 123.6° |
| C25 | C26 | C27 | C28 | 125.9° | 123.7° |
| C25 | C26 | N2 | C28 | 121.5° | 118.2° |
| C25 | C26 | N2 | C29 | 128.1° | 103.1° |
| C25 | C26 | C28 | O2 | 129.5° | 94.7° |
| C25 | C26 | C27 | H34 | 180.0° | 59.3° |
| C25 | C26 | C27 | H35 | 60.0° | 179.3° |
| C25 | C26 | C27 | H36 | 60.0° | 60.7° |
| C25 | C26 | C28 | H37 | 10.4° | 23.4° |
| C25 | C26 | C28 | H38 | 111.4° | 147.3° |
| C26 | C25 | N1 | H72 | 1.5° | 0.0° |
| C27 | C26 | N2 | C28 | 119.2° | 118.2° |
| C27 | C26 | N2 | C29 | 112.7° | 133.3° |
| C27 | C26 | C28 | O2 | 107.1° | 141.6° |
| C26 | C27 | H34 | H35 | 120.0° | 120.0° |
| C26 | C27 | H34 | H36 | 120.0° | 120.0° |
| C26 | C27 | H35 | H36 | 120.0° | 120.0° |
| C27 | C26 | C28 | H37 | 133.8° | 100.3° |
| C27 | C26 | C28 | H38 | 12.0° | 23.6° |
| O3 | C35 | C34 | C30 | 179.7° | 179.5° |
| O3 | C35 | C30 | C29 | 11.3° | 0.3° |
| O3 | C35 | C34 | C33 | 179.4° | 180.0° |
| O3 | C35 | C30 | C31 | 179.2° | 180.0° |
| O3 | C35 | C34 | H44 | 0.6° | 0.3° |
| C26 | N2 | C29 | C30 | 179.9° | 179.6° |
| C26 | N2 | C29 | O2 | 0.1° | 0.4° |
| N2 | C26 | C28 | O2 | 10.3° | 23.5° |
| N2 | C26 | C27 | H34 | 60.2° | 64.3° |
| N2 | C26 | C27 | H35 | 179.9° | 55.7° |
| N2 | C26 | C27 | H36 | 59.9° | 175.6° |
| N2 | C26 | C28 | H37 | 108.8° | 141.6° |
| N2 | C26 | C28 | H38 | 129.4° | 94.5° |
| C28 | C26 | N2 | C29 | 6.5° | 15.1° |
| C26 | C28 | O2 | C29 | 10.4° | 24.9° |
| C26 | C28 | O2 | H37 | 119.1° | 118.0° |
| C26 | C28 | O2 | H38 | 119.1° | 118.0° |
| C28 | C26 | C27 | H34 | 54.1° | 177.0° |
| C28 | C26 | C27 | H35 | 65.9° | 56.9° |
| C28 | C26 | C27 | H36 | 174.1° | 63.0° |
| C26 | C28 | H37 | H38 | 122.5° | 123.9° |
| N2 | C29 | C30 | C35 | 10.6° | 0.3° |
| N2 | C29 | C30 | O2 | 179.8° | 179.9° |
| N2 | C29 | O2 | C28 | 7.2° | 17.2° |
| N2 | C29 | C30 | C31 | 178.3° | 179.9° |
| C34 | C35 | C30 | C29 | 168.3° | 179.8° |
| C35 | C34 | C33 | H44 | 180.0° | 179.7° |
| C34 | C35 | C30 | C31 | 0.5° | 0.6° |
| C35 | C34 | C33 | C32 | 0.0° | 0.3° |
| C35 | C34 | C33 | H43 | 179.9° | 179.7° |
| C34 | C35 | O3 | H75 | 180.0° | 90.0° |
| C35 | C30 | C29 | C31 | 167.7° | 179.7° |
| C35 | C30 | C29 | O2 | 169.6° | 179.7° |
| C30 | C35 | C34 | C33 | 0.3° | 0.5° |
| C35 | C30 | C31 | C32 | 0.3° | 0.3° |
| C35 | C30 | C31 | H41 | 179.7° | 179.8° |
| C30 | C35 | C34 | H44 | 179.7° | 179.7° |
| C30 | C35 | O3 | H75 | 0.3° | 90.5° |
| C30 | C29 | O2 | C28 | 173.0° | 162.7° |
| C29 | C30 | C31 | C32 | 168.1° | 180.0° |
| C29 | C30 | C31 | H41 | 11.9° | 0.1° |
| O2 | C29 | C30 | C31 | 1.9° | 0.0° |
| C29 | O2 | C28 | H37 | 108.7° | 142.9° |
| C29 | O2 | C28 | H38 | 129.5° | 93.1° |
| O2 | C28 | H37 | H38 | 122.6° | 124.1° |
| C34 | C33 | C32 | H43 | 180.0° | 180.0° |
| C34 | C33 | C32 | C31 | 0.2° | 0.0° |
| C34 | C33 | C32 | H42 | 179.8° | 180.0° |
| C30 | C31 | C32 | C33 | 0.0° | 0.0° |
| C30 | C31 | C32 | H41 | 180.0° | 179.9° |
| C30 | C31 | C32 | H42 | 180.0° | 179.9° |
| C33 | C32 | C31 | H42 | 180.0° | 180.0° |
| C33 | C32 | C31 | H41 | 180.0° | 180.0° |
| C32 | C33 | C34 | H44 | 180.0° | 180.0° |
| C31 | C32 | C33 | H43 | 179.8° | 180.0° |
| H1 | N | C20 | H25 | 3.6° | 120.0° |
| H1 | N | C20 | H26 | 116.0° | 120.0° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H2 | C | C1 | H5 | 59.5° | 60.0° |
| H2 | C | C1 | H6 | 59.5° | 180.0° |
| H3 | C | C1 | H5 | 179.5° | 180.0° |
| H3 | C | C1 | H6 | 60.6° | 60.0° |
| H4 | C | C1 | H5 | 60.6° | 60.1° |
| H4 | C | C1 | H6 | 179.5° | 59.9° |
| H5 | C1 | C2 | H23 | 88.0° | 180.0° |
| H5 | C1 | C2 | H24 | 30.5° | 60.0° |
| H6 | C1 | C2 | H23 | 153.1° | 60.0° |
| H6 | C1 | C2 | H24 | 88.4° | 179.9° |
| H7 | C10 | C11 | H9 | 48.7° | 60.0° |
| H7 | C10 | C11 | H10 | 167.5° | 180.0° |
| H7 | C10 | C9 | H70 | 168.0° | 179.9° |
| H7 | C10 | C9 | H71 | 49.4° | 60.0° |
| H8 | C10 | C11 | H9 | 70.1° | 180.0° |
| H8 | C10 | C11 | H10 | 48.6° | 60.0° |
| H8 | C10 | C9 | H70 | 73.1° | 60.0° |
| H8 | C10 | C9 | H71 | 168.3° | 180.0° |
| H9 | C11 | C12 | H11 | 165.7° | 180.0° |
| H9 | C11 | C12 | H12 | 75.4° | 60.0° |
| H10 | C11 | C12 | H11 | 46.9° | 60.0° |
| H10 | C11 | C12 | H12 | 165.8° | 180.0° |
| H11 | C12 | C13 | H13 | 178.5° | 180.0° |
| H11 | C12 | C13 | H14 | 59.9° | 60.0° |
| H12 | C12 | C13 | H13 | 62.7° | 60.0° |
| H12 | C12 | C13 | H14 | 178.7° | 180.0° |
| H13 | C13 | C14 | H15 | 111.0° | 180.0° |
| H13 | C13 | C14 | H16 | 7.9° | 60.0° |
| H14 | C13 | C14 | H15 | 130.5° | 60.0° |
| H14 | C13 | C14 | H16 | 110.7° | 179.9° |
| H15 | C14 | C15 | H17 | 163.7° | 180.0° |
| H15 | C14 | C15 | H18 | 45.0° | 60.0° |
| H16 | C14 | C15 | H17 | 77.5° | 60.0° |
| H16 | C14 | C15 | H18 | 163.8° | 179.9° |
| H17 | C15 | C16 | H19 | 138.1° | 180.0° |
| H17 | C15 | C16 | H20 | 18.8° | 60.0° |
| H18 | C15 | C16 | H19 | 103.1° | 60.0° |
| H18 | C15 | C16 | H20 | 137.6° | 179.9° |
| H19 | C16 | C17 | H21 | 161.8° | 170.8° |
| H20 | C16 | C17 | H21 | 78.9° | 69.3° |
| H21 | C17 | C18 | H22 | 0.9° | 15.9° |
| H23 | C2 | C3 | H39 | 126.9° | 180.0° |
| H23 | C2 | C3 | H40 | 8.0° | 60.0° |
| H24 | C2 | C3 | H39 | 114.6° | 60.0° |
| H24 | C2 | C3 | H40 | 126.5° | 180.0° |
| H25 | C20 | C21 | H27 | 106.0° | 179.9° |
| H25 | C20 | C21 | H28 | 135.6° | 60.0° |
| H26 | C20 | C21 | H27 | 13.6° | 60.1° |
| H26 | C20 | C21 | H28 | 104.9° | 180.0° |
| H27 | C21 | C22 | H29 | 159.0° | 180.0° |
| H27 | C21 | C22 | H30 | 82.1° | 60.0° |
| H28 | C21 | C22 | H29 | 40.6° | 60.0° |
| H28 | C21 | C22 | H30 | 159.4° | 180.0° |
| H29 | C22 | C23 | H31 | 65.6° | 180.0° |
| H29 | C22 | C23 | H32 | 53.5° | 60.0° |
| H30 | C22 | C23 | H31 | 175.5° | 60.0° |
| H30 | C22 | C23 | H32 | 65.4° | 179.9° |
| H31 | C23 | C24 | H33 | 144.4° | 65.1° |
| H32 | C23 | C24 | H33 | 96.5° | 175.0° |
| H33 | C24 | N1 | H72 | 148.9° | 0.1° |
| H34 | C27 | H35 | H36 | 120.0° | 120.0° |
| H39 | C3 | C4 | H51 | 131.6° | 180.0° |
| H39 | C3 | C4 | H52 | 12.9° | 60.0° |
| H40 | C3 | C4 | H51 | 109.6° | 60.0° |
| H40 | C3 | C4 | H52 | 131.8° | 179.9° |
| H41 | C31 | C32 | H42 | 0.0° | 0.0° |
| H42 | C32 | C33 | H43 | 0.2° | 0.1° |
| H43 | C33 | C34 | H44 | 0.0° | 0.0° |
| H45 | C37 | C38 | H46 | 57.1° | 179.9° |
| H45 | C37 | C38 | H47 | 62.9° | 60.0° |
| H45 | C37 | C38 | H48 | 177.1° | 59.9° |
| H45 | C37 | C39 | H49 | 98.7° | 175.0° |
| H45 | C37 | C39 | H50 | 142.4° | 65.0° |
| H46 | C38 | H47 | H48 | 120.0° | 120.0° |
| H51 | C4 | C5 | H62 | 113.2° | 180.0° |
| H51 | C4 | C5 | H63 | 5.4° | 60.0° |
| H52 | C4 | C5 | H62 | 128.2° | 60.0° |
| H52 | C4 | C5 | H63 | 113.3° | 180.0° |
| H53 | C41 | C42 | H54 | 80.7° | 85.6° |
| H53 | C41 | C42 | H55 | 160.6° | 155.1° |
| H53 | C41 | N3 | H73 | 143.8° | 144.5° |
| H54 | C42 | C43 | H56 | 61.5° | 66.1° |
| H54 | C42 | C43 | H57 | 56.7° | 51.6° |
| H55 | C42 | C43 | H56 | 179.7° | 174.6° |
| H55 | C42 | C43 | H57 | 62.1° | 67.7° |
| H56 | C43 | C44 | H58 | 177.1° | 66.2° |
| H56 | C43 | C44 | H59 | 64.2° | 174.5° |
| H57 | C43 | C44 | H58 | 64.6° | 51.5° |
| H57 | C43 | C44 | H59 | 54.0° | 67.8° |
| H58 | C44 | C45 | H60 | 77.2° | 87.0° |
| H58 | C44 | C45 | H61 | 164.2° | 33.2° |
| H59 | C44 | C45 | H60 | 41.5° | 153.7° |
| H59 | C44 | C45 | H61 | 77.1° | 86.0° |
| H60 | C45 | N4 | H74 | 9.4° | 132.2° |
| H61 | C45 | N4 | H74 | 109.2° | 11.8° |
| H62 | C5 | C6 | H64 | 82.7° | 180.0° |
| H62 | C5 | C6 | H65 | 35.8° | 60.0° |
| H63 | C5 | C6 | H64 | 158.7° | 60.0° |
| H63 | C5 | C6 | H65 | 82.7° | 179.9° |
| H64 | C6 | C7 | H66 | 171.7° | 180.0° |
| H64 | C6 | C7 | H67 | 69.4° | 60.0° |
| H65 | C6 | C7 | H66 | 53.1° | 60.0° |
| H65 | C6 | C7 | H67 | 172.0° | 180.0° |
| H66 | C7 | C8 | H68 | 64.5° | 180.0° |
| H66 | C7 | C8 | H69 | 54.5° | 60.0° |
| H67 | C7 | C8 | H68 | 54.3° | 60.0° |
| H67 | C7 | C8 | H69 | 173.4° | 179.9° |
| H68 | C8 | C9 | H70 | 172.1° | 60.1° |
| H68 | C8 | C9 | H71 | 53.5° | 179.9° |
| H69 | C8 | C9 | H70 | 68.9° | 180.0° |
| H69 | C8 | C9 | H71 | 172.5° | 60.0° |
