PRD_001201
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | O6 | sing | 1.45Å | 1.44Å | |
| C5 | C4 | sing | 1.51Å | 1.40Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| O6 | C7 | sing | 1.35Å | 1.37Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C7 | O8 | doub | 1.22Å | 1.23Å | |
| C7 | N9 | sing | 1.35Å | 1.35Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.47Å | 1.48Å | |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C15 | sing | 1.51Å | 1.53Å | |
| C1 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.35Å | |
| C15 | O30 | doub | 1.21Å | 1.23Å | |
| N16 | C17 | sing | 1.46Å | 1.48Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C22 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| O23 | C22 | doub | 1.21Å | 1.23Å | |
| C22 | N24 | sing | 1.35Å | 1.35Å | |
| C29 | C27 | sing | 1.53Å | 1.54Å | |
| N24 | C25 | sing | 1.46Å | 1.47Å | |
| C35 | O40 | sing | 1.43Å | 1.43Å | |
| C35 | C34 | sing | 1.53Å | 1.54Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | C33 | sing | 1.53Å | 1.55Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C45 | C34 | sing | 1.53Å | 1.40Å | |
| C34 | C33 | sing | 1.53Å | 1.56Å | |
| C33 | O43 | sing | 1.43Å | 1.45Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| C1 | H21 | sing | 1.08Å | 1.08Å | |
| C32 | H22 | sing | 1.08Å | 1.08Å | |
| C31 | H23 | sing | 1.08Å | 1.08Å | |
| N9 | H24 | sing | 0.97Å | 1.00Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | H29 | sing | 1.09Å | 1.10Å | |
| C14 | H30 | sing | 1.09Å | 1.10Å | |
| N16 | H31 | sing | 0.97Å | 1.00Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| N24 | H35 | sing | 0.97Å | 1.00Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C33 | H41 | sing | 1.09Å | 1.10Å | |
| O43 | H42 | sing | 0.97Å | 0.95Å | |
| C34 | H43 | sing | 1.09Å | 1.10Å | |
| C45 | H44 | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H46 | sing | 1.09Å | 1.10Å | |
| C35 | H47 | sing | 1.09Å | 1.10Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| O40 | H49 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C5 | C4 | 110.0° | 109.5° |
| C5 | O6 | C7 | 117.1° | 117.0° |
| O6 | C5 | H1 | 109.4° | 109.5° |
| O6 | C5 | H2 | 109.3° | 109.5° |
| C5 | C4 | C3 | 120.3° | 120.0° |
| C5 | C4 | C31 | 120.3° | 120.0° |
| C4 | C5 | H1 | 109.3° | 109.5° |
| C4 | C5 | H2 | 109.3° | 109.5° |
| C14 | C12 | C13 | 109.3° | 109.4° |
| C14 | C12 | C11 | 111.1° | 109.5° |
| C14 | C12 | H27 | 109.3° | 109.5° |
| C12 | C14 | H28 | 109.5° | 109.4° |
| C12 | C14 | H29 | 109.5° | 109.4° |
| C12 | C14 | H30 | 109.4° | 109.5° |
| O6 | C7 | O8 | 120.7° | 120.0° |
| O6 | C7 | N9 | 119.3° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C3 | C4 | C31 | 119.4° | 120.0° |
| C4 | C3 | H19 | 119.8° | 120.0° |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C2 | C3 | H19 | 119.7° | 120.0° |
| C3 | C2 | H20 | 120.1° | 120.0° |
| C4 | C31 | C32 | 120.2° | 120.0° |
| C4 | C31 | H23 | 119.9° | 120.0° |
| C13 | C12 | C11 | 108.5° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| C12 | C13 | H5 | 109.4° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.4° |
| C13 | C12 | H27 | 109.3° | 109.5° |
| C12 | C11 | C10 | 112.5° | 109.4° |
| C12 | C11 | H25 | 108.7° | 109.5° |
| C12 | C11 | H26 | 108.7° | 109.5° |
| C11 | C12 | H27 | 109.3° | 109.5° |
| O8 | C7 | N9 | 119.9° | 120.0° |
| C7 | N9 | C10 | 122.0° | 120.0° |
| C7 | N9 | H24 | 119.0° | 120.0° |
| C2 | C1 | C32 | 119.9° | 120.0° |
| C1 | C2 | H20 | 120.0° | 120.0° |
| C2 | C1 | H21 | 120.1° | 120.0° |
| N9 | C10 | C11 | 111.2° | 109.4° |
| N9 | C10 | C15 | 109.7° | 109.4° |
| N9 | C10 | H3 | 109.9° | 109.5° |
| C10 | N9 | H24 | 119.0° | 120.1° |
| C31 | C32 | C1 | 120.2° | 120.0° |
| C31 | C32 | H22 | 119.9° | 120.0° |
| C32 | C31 | H23 | 119.9° | 120.0° |
| C11 | C10 | C15 | 107.7° | 109.5° |
| C11 | C10 | H3 | 109.1° | 109.5° |
| C10 | C11 | H25 | 108.7° | 109.5° |
| C10 | C11 | H26 | 108.7° | 109.5° |
| C10 | C15 | N16 | 114.7° | 120.0° |
| C10 | C15 | O30 | 120.6° | 120.0° |
| C15 | C10 | H3 | 109.2° | 109.5° |
| C32 | C1 | H21 | 120.0° | 120.0° |
| C1 | C32 | H22 | 119.9° | 120.0° |
| N16 | C15 | O30 | 124.7° | 120.0° |
| C15 | N16 | C17 | 122.3° | 120.0° |
| C15 | N16 | H31 | 118.8° | 120.0° |
| N16 | C17 | C18 | 110.0° | 109.5° |
| N16 | C17 | C22 | 108.6° | 109.5° |
| N16 | C17 | H7 | 109.1° | 109.5° |
| C17 | N16 | H31 | 118.8° | 120.0° |
| C20 | C19 | C18 | 111.0° | 109.5° |
| C20 | C19 | C21 | 109.0° | 109.5° |
| C19 | C20 | H8 | 109.5° | 109.5° |
| C19 | C20 | H9 | 109.5° | 109.5° |
| C19 | C20 | H10 | 109.5° | 109.5° |
| C20 | C19 | H34 | 109.4° | 109.5° |
| C18 | C17 | C22 | 112.2° | 109.5° |
| C17 | C18 | C19 | 109.9° | 109.5° |
| C18 | C17 | H7 | 108.4° | 109.5° |
| C17 | C18 | H32 | 109.4° | 109.5° |
| C17 | C18 | H33 | 109.4° | 109.5° |
| C17 | C22 | O23 | 120.7° | 120.0° |
| C17 | C22 | N24 | 114.8° | 120.0° |
| C22 | C17 | H7 | 108.4° | 109.4° |
| C18 | C19 | C21 | 108.7° | 109.5° |
| C19 | C18 | H32 | 109.4° | 109.4° |
| C19 | C18 | H33 | 109.4° | 109.4° |
| C18 | C19 | H34 | 109.3° | 109.5° |
| C19 | C21 | H11 | 109.5° | 109.4° |
| C19 | C21 | H12 | 109.4° | 109.5° |
| C19 | C21 | H13 | 109.4° | 109.5° |
| C21 | C19 | H34 | 109.4° | 109.4° |
| O23 | C22 | N24 | 124.4° | 120.0° |
| C22 | N24 | C25 | 121.5° | 120.0° |
| C22 | N24 | H35 | 119.3° | 120.0° |
| C29 | C27 | C26 | 111.5° | 109.4° |
| C29 | C27 | C28 | 109.5° | 109.5° |
| C29 | C27 | H37 | 108.9° | 109.5° |
| C27 | C29 | H38 | 109.5° | 109.5° |
| C27 | C29 | H39 | 109.5° | 109.5° |
| C27 | C29 | H40 | 109.5° | 109.5° |
| N24 | C25 | C26 | 102.4° | 109.4° |
| N24 | C25 | C33 | 113.9° | 109.5° |
| C25 | N24 | H35 | 119.2° | 120.0° |
| N24 | C25 | H36 | 110.3° | 109.5° |
| O40 | C35 | C34 | 111.1° | 109.5° |
| O40 | C35 | H47 | 109.1° | 109.5° |
| O40 | C35 | H48 | 109.1° | 109.4° |
| C35 | O40 | H49 | 109.5° | 114.0° |
| C35 | C34 | C45 | 104.7° | 109.5° |
| C35 | C34 | C33 | 113.3° | 109.5° |
| C35 | C34 | H43 | 111.5° | 109.5° |
| C34 | C35 | H47 | 109.1° | 109.5° |
| C34 | C35 | H48 | 109.1° | 109.5° |
| C26 | C25 | C33 | 111.7° | 109.5° |
| C25 | C26 | C27 | 113.3° | 109.5° |
| C25 | C26 | H14 | 108.5° | 109.5° |
| C25 | C26 | H15 | 108.5° | 109.5° |
| C26 | C25 | H36 | 109.2° | 109.4° |
| C25 | C33 | C34 | 111.3° | 109.4° |
| C25 | C33 | O43 | 109.6° | 109.5° |
| C33 | C25 | H36 | 109.1° | 109.5° |
| C25 | C33 | H41 | 107.8° | 109.5° |
| C26 | C27 | C28 | 109.0° | 109.5° |
| C27 | C26 | H14 | 108.5° | 109.4° |
| C27 | C26 | H15 | 108.5° | 109.4° |
| C26 | C27 | H37 | 109.0° | 109.5° |
| C27 | C28 | H16 | 109.5° | 109.4° |
| C27 | C28 | H17 | 109.5° | 109.5° |
| C27 | C28 | H18 | 109.5° | 109.4° |
| C28 | C27 | H37 | 108.9° | 109.5° |
| C45 | C34 | C33 | 101.9° | 109.5° |
| C45 | C34 | H43 | 113.7° | 109.4° |
| C34 | C45 | H44 | 109.5° | 109.5° |
| C34 | C45 | H45 | 109.5° | 109.5° |
| C34 | C45 | H46 | 109.4° | 109.5° |
| C34 | C33 | O43 | 111.0° | 109.5° |
| C34 | C33 | H41 | 107.8° | 109.5° |
| C33 | C34 | H43 | 111.2° | 109.5° |
| O43 | C33 | H41 | 109.2° | 109.5° |
| C33 | O43 | H42 | 109.5° | 114.0° |
| H1 | C5 | H2 | 109.4° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H6 | 109.4° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.4° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.4° |
| H9 | C20 | H10 | 109.5° | 109.4° |
| H11 | C21 | H12 | 109.5° | 109.4° |
| H11 | C21 | H13 | 109.4° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.4° | 109.5° |
| H16 | C28 | H17 | 109.5° | 109.6° |
| H16 | C28 | H18 | 109.5° | 109.4° |
| H17 | C28 | H18 | 109.5° | 109.5° |
| H25 | C11 | H26 | 109.5° | 109.5° |
| H28 | C14 | H29 | 109.4° | 109.5° |
| H28 | C14 | H30 | 109.5° | 109.5° |
| H29 | C14 | H30 | 109.5° | 109.5° |
| H32 | C18 | H33 | 109.4° | 109.5° |
| H38 | C29 | H39 | 109.5° | 109.5° |
| H38 | C29 | H40 | 109.5° | 109.4° |
| H39 | C29 | H40 | 109.5° | 109.5° |
| H44 | C45 | H45 | 109.4° | 109.4° |
| H44 | C45 | H46 | 109.5° | 109.4° |
| H45 | C45 | H46 | 109.5° | 109.5° |
| H47 | C35 | H48 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | C4 | H1 | 120.1° | 120.0° |
| O6 | C5 | C4 | H2 | 120.1° | 120.0° |
| O6 | C5 | C4 | C3 | 95.3° | 89.7° |
| O6 | C5 | C4 | C31 | 84.9° | 90.0° |
| C5 | O6 | C7 | O8 | 1.9° | 0.0° |
| C5 | O6 | C7 | N9 | 178.2° | 179.7° |
| O6 | C5 | H1 | H2 | 119.8° | 120.0° |
| C4 | C5 | O6 | C7 | 100.4° | 180.0° |
| C5 | C4 | C3 | C31 | 179.8° | 179.7° |
| C5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C5 | C4 | C31 | C32 | 179.9° | 179.8° |
| C4 | C5 | H1 | H2 | 119.7° | 120.0° |
| C5 | C4 | C3 | H19 | 0.1° | 0.1° |
| C5 | C4 | C31 | H23 | 0.1° | 0.1° |
| C14 | C12 | C13 | C11 | 121.3° | 120.0° |
| C14 | C12 | C13 | H27 | 119.6° | 120.0° |
| C14 | C12 | C11 | H27 | 120.7° | 120.0° |
| C14 | C12 | C11 | C10 | 61.2° | 173.2° |
| C14 | C12 | C13 | H4 | 180.0° | 56.0° |
| C14 | C12 | C13 | H5 | 60.0° | 64.1° |
| C14 | C12 | C13 | H6 | 60.0° | 175.9° |
| C14 | C12 | C11 | H25 | 59.3° | 66.8° |
| C14 | C12 | C11 | H26 | 178.4° | 53.2° |
| C12 | C14 | H28 | H29 | 120.0° | 120.0° |
| C12 | C14 | H28 | H30 | 120.0° | 120.0° |
| C12 | C14 | H29 | H30 | 120.0° | 120.0° |
| O6 | C7 | O8 | N9 | 179.9° | 179.8° |
| O6 | C7 | N9 | C10 | 179.6° | 174.7° |
| C7 | O6 | C5 | H1 | 139.5° | 60.0° |
| C7 | O6 | C5 | H2 | 19.7° | 60.0° |
| O6 | C7 | N9 | H24 | 0.4° | 5.3° |
| C4 | C3 | C2 | H19 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C3 | C4 | C31 | C32 | 0.1° | 0.6° |
| C3 | C4 | C5 | H1 | 24.8° | 150.3° |
| C3 | C4 | C5 | H2 | 144.6° | 30.3° |
| C4 | C3 | C2 | H20 | 180.0° | 179.9° |
| C3 | C4 | C31 | H23 | 179.9° | 179.7° |
| C2 | C3 | C4 | C31 | 0.1° | 0.3° |
| C3 | C2 | C1 | H20 | 180.0° | 179.9° |
| C3 | C2 | C1 | C32 | 0.0° | 0.0° |
| C3 | C2 | C1 | H21 | 180.0° | 180.0° |
| C4 | C31 | C32 | H23 | 180.0° | 179.7° |
| C4 | C31 | C32 | C1 | 0.1° | 0.5° |
| C31 | C4 | C5 | H1 | 155.0° | 30.1° |
| C31 | C4 | C5 | H2 | 35.2° | 150.0° |
| C31 | C4 | C3 | H19 | 179.9° | 179.8° |
| C4 | C31 | C32 | H22 | 179.9° | 179.8° |
| C13 | C12 | C11 | H27 | 119.2° | 120.0° |
| C13 | C12 | C11 | C10 | 178.7° | 66.9° |
| C12 | C13 | H4 | H5 | 120.0° | 120.1° |
| C12 | C13 | H4 | H6 | 120.0° | 119.9° |
| C12 | C13 | H5 | H6 | 120.0° | 119.9° |
| C13 | C12 | C11 | H25 | 60.9° | 53.2° |
| C13 | C12 | C11 | H26 | 58.2° | 173.2° |
| C13 | C12 | C14 | H28 | 180.0° | 60.0° |
| C13 | C12 | C14 | H29 | 60.0° | 180.0° |
| C13 | C12 | C14 | H30 | 60.0° | 60.0° |
| C12 | C11 | C10 | N9 | 64.2° | 174.6° |
| C12 | C11 | C10 | H25 | 120.4° | 120.0° |
| C12 | C11 | C10 | H26 | 120.5° | 120.0° |
| C12 | C11 | C10 | C15 | 175.6° | 65.4° |
| C12 | C11 | C10 | H3 | 57.2° | 54.6° |
| C11 | C12 | C13 | H4 | 58.8° | 64.0° |
| C11 | C12 | C13 | H5 | 61.3° | 175.9° |
| C11 | C12 | C13 | H6 | 178.7° | 56.0° |
| C12 | C11 | H25 | H26 | 118.6° | 120.0° |
| C11 | C12 | C14 | H28 | 60.3° | 60.0° |
| C11 | C12 | C14 | H29 | 179.7° | 60.0° |
| C11 | C12 | C14 | H30 | 59.7° | 180.0° |
| O8 | C7 | N9 | C10 | 0.3° | 5.1° |
| O8 | C7 | N9 | H24 | 179.7° | 175.0° |
| C7 | N9 | C10 | H24 | 180.0° | 180.0° |
| C7 | N9 | C10 | C11 | 166.1° | 88.7° |
| C7 | N9 | C10 | C15 | 74.9° | 151.3° |
| C7 | N9 | C10 | H3 | 45.2° | 31.3° |
| C2 | C1 | C32 | C31 | 0.0° | 0.2° |
| C2 | C1 | C32 | H21 | 180.0° | 180.0° |
| C1 | C2 | C3 | H19 | 179.9° | 180.0° |
| C2 | C1 | C32 | H22 | 180.0° | 180.0° |
| N9 | C10 | C11 | C15 | 120.2° | 120.0° |
| N9 | C10 | C11 | H3 | 121.4° | 120.0° |
| N9 | C10 | C15 | H3 | 120.5° | 120.0° |
| N9 | C10 | C15 | N16 | 142.8° | 159.0° |
| N9 | C10 | C15 | O30 | 37.5° | 21.0° |
| N9 | C10 | C11 | H25 | 175.4° | 54.6° |
| N9 | C10 | C11 | H26 | 56.3° | 65.4° |
| C31 | C32 | C1 | H22 | 180.0° | 179.7° |
| C31 | C32 | C1 | H21 | 180.0° | 179.8° |
| C11 | C10 | C15 | H3 | 118.4° | 120.0° |
| C11 | C10 | C15 | N16 | 96.0° | 81.0° |
| C11 | C10 | C15 | O30 | 83.6° | 98.9° |
| C11 | C10 | N9 | H24 | 13.9° | 91.3° |
| C10 | C11 | H25 | H26 | 118.6° | 120.0° |
| C10 | C11 | C12 | H27 | 59.5° | 53.2° |
| C10 | C15 | N16 | O30 | 179.6° | 179.9° |
| C10 | C15 | N16 | C17 | 179.3° | 175.1° |
| C15 | C10 | N9 | H24 | 105.1° | 28.7° |
| C15 | C10 | C11 | H25 | 55.2° | 174.5° |
| C15 | C10 | C11 | H26 | 63.9° | 54.5° |
| C10 | C15 | N16 | H31 | 0.7° | 5.0° |
| C32 | C1 | C2 | H20 | 180.0° | 179.9° |
| C1 | C32 | C31 | H23 | 179.9° | 179.8° |
| C15 | N16 | C17 | H31 | 180.0° | 180.0° |
| C15 | N16 | C17 | C18 | 131.6° | 85.0° |
| C15 | N16 | C17 | C22 | 105.2° | 155.0° |
| N16 | C15 | C10 | H3 | 22.3° | 39.0° |
| C15 | N16 | C17 | H7 | 12.7° | 35.0° |
| O30 | C15 | N16 | C17 | 0.3° | 5.0° |
| O30 | C15 | C10 | H3 | 158.0° | 141.1° |
| O30 | C15 | N16 | H31 | 179.7° | 175.0° |
| N16 | C17 | C18 | C22 | 121.0° | 120.0° |
| N16 | C17 | C18 | H7 | 119.3° | 120.0° |
| N16 | C17 | C22 | H7 | 118.5° | 120.0° |
| N16 | C17 | C18 | C19 | 99.9° | 65.0° |
| N16 | C17 | C22 | O23 | 7.6° | 0.0° |
| N16 | C17 | C22 | N24 | 170.8° | 180.0° |
| N16 | C17 | C18 | H32 | 20.1° | 55.0° |
| N16 | C17 | C18 | H33 | 140.0° | 175.0° |
| C20 | C19 | C18 | C17 | 59.5° | 175.0° |
| C20 | C19 | C18 | C21 | 119.9° | 120.0° |
| C20 | C19 | C18 | H34 | 120.7° | 120.0° |
| C20 | C19 | C21 | H34 | 119.6° | 120.0° |
| C19 | C20 | H8 | H9 | 120.0° | 120.1° |
| C19 | C20 | H8 | H10 | 120.0° | 120.0° |
| C19 | C20 | H9 | H10 | 120.0° | 120.0° |
| C20 | C19 | C21 | H11 | 180.0° | 60.0° |
| C20 | C19 | C21 | H12 | 60.0° | 180.0° |
| C20 | C19 | C21 | H13 | 60.0° | 60.0° |
| C20 | C19 | C18 | H32 | 60.6° | 55.0° |
| C20 | C19 | C18 | H33 | 179.6° | 65.0° |
| C18 | C17 | C22 | H7 | 119.7° | 120.0° |
| C17 | C18 | C19 | H32 | 120.1° | 120.0° |
| C17 | C18 | C19 | H33 | 120.1° | 120.0° |
| C17 | C18 | C19 | C21 | 179.3° | 65.0° |
| C18 | C17 | C22 | O23 | 114.3° | 120.0° |
| C18 | C17 | C22 | N24 | 67.4° | 60.0° |
| C18 | C17 | N16 | H31 | 48.4° | 95.0° |
| C17 | C18 | H32 | H33 | 119.8° | 120.1° |
| C17 | C18 | C19 | H34 | 61.3° | 55.0° |
| C22 | C17 | C18 | C19 | 139.0° | 175.0° |
| C17 | C22 | O23 | N24 | 178.2° | 180.0° |
| C17 | C22 | N24 | C25 | 173.7° | 175.0° |
| C22 | C17 | N16 | H31 | 74.8° | 25.0° |
| C22 | C17 | C18 | H32 | 100.9° | 65.0° |
| C22 | C17 | C18 | H33 | 19.0° | 55.0° |
| C17 | C22 | N24 | H35 | 6.3° | 5.0° |
| C18 | C19 | C21 | H34 | 119.3° | 120.0° |
| C19 | C18 | C17 | H7 | 19.4° | 55.0° |
| C18 | C19 | C20 | H8 | 180.0° | 60.0° |
| C18 | C19 | C20 | H9 | 60.0° | 180.0° |
| C18 | C19 | C20 | H10 | 60.0° | 60.0° |
| C18 | C19 | C21 | H11 | 58.9° | 60.0° |
| C18 | C19 | C21 | H12 | 178.9° | 59.9° |
| C18 | C19 | C21 | H13 | 61.1° | 180.0° |
| C19 | C18 | H32 | H33 | 119.8° | 120.0° |
| C21 | C19 | C20 | H8 | 60.3° | 60.0° |
| C21 | C19 | C20 | H9 | 179.7° | 60.0° |
| C21 | C19 | C20 | H10 | 59.7° | 180.0° |
| C19 | C21 | H11 | H12 | 120.0° | 120.0° |
| C19 | C21 | H11 | H13 | 120.0° | 120.0° |
| C19 | C21 | H12 | H13 | 120.0° | 120.1° |
| C21 | C19 | C18 | H32 | 59.3° | 175.0° |
| C21 | C19 | C18 | H33 | 60.6° | 55.0° |
| O23 | C22 | N24 | C25 | 4.6° | 5.0° |
| O23 | C22 | C17 | H7 | 126.1° | 120.0° |
| O23 | C22 | N24 | H35 | 175.4° | 174.9° |
| C22 | N24 | C25 | H35 | 180.0° | 179.9° |
| C22 | N24 | C25 | C26 | 95.2° | 88.4° |
| C22 | N24 | C25 | C33 | 144.1° | 151.6° |
| N24 | C22 | C17 | H7 | 52.3° | 60.0° |
| C22 | N24 | C25 | H36 | 21.0° | 31.6° |
| C29 | C27 | C26 | C25 | 63.0° | 65.8° |
| C29 | C27 | C26 | C28 | 121.0° | 120.0° |
| C29 | C27 | C26 | H37 | 120.3° | 120.0° |
| C29 | C27 | C28 | H37 | 119.0° | 120.0° |
| C29 | C27 | C26 | H14 | 57.6° | 54.3° |
| C29 | C27 | C26 | H15 | 176.4° | 174.2° |
| C29 | C27 | C28 | H16 | 180.0° | 180.0° |
| C29 | C27 | C28 | H17 | 60.0° | 60.0° |
| C29 | C27 | C28 | H18 | 60.0° | 60.0° |
| C27 | C29 | H38 | H39 | 120.0° | 120.0° |
| C27 | C29 | H38 | H40 | 120.0° | 120.0° |
| C27 | C29 | H39 | H40 | 120.0° | 120.0° |
| N24 | C25 | C26 | C33 | 122.2° | 120.0° |
| N24 | C25 | C26 | H36 | 117.0° | 120.0° |
| N24 | C25 | C33 | H36 | 123.8° | 120.1° |
| N24 | C25 | C26 | C27 | 131.2° | 173.6° |
| N24 | C25 | C33 | C34 | 87.7° | 58.2° |
| N24 | C25 | C33 | O43 | 35.5° | 61.8° |
| N24 | C25 | C26 | H14 | 10.6° | 53.6° |
| N24 | C25 | C26 | H15 | 108.2° | 66.4° |
| N24 | C25 | C33 | H41 | 154.3° | 178.2° |
| O40 | C35 | C34 | H47 | 120.2° | 120.1° |
| O40 | C35 | C34 | H48 | 120.3° | 120.0° |
| O40 | C35 | C34 | C45 | 164.6° | 65.0° |
| O40 | C35 | C34 | C33 | 54.4° | 175.0° |
| O40 | C35 | C34 | H43 | 72.0° | 55.0° |
| O40 | C35 | H47 | H48 | 119.2° | 120.0° |
| C35 | C34 | C33 | C25 | 65.8° | 57.9° |
| C35 | C34 | C45 | C33 | 118.3° | 120.0° |
| C35 | C34 | C45 | H43 | 121.9° | 120.0° |
| C35 | C34 | C33 | H43 | 126.5° | 120.0° |
| C35 | C34 | C33 | O43 | 56.6° | 177.9° |
| C35 | C34 | C33 | H41 | 176.2° | 62.1° |
| C35 | C34 | C45 | H44 | 180.0° | 175.1° |
| C35 | C34 | C45 | H45 | 60.0° | 64.9° |
| C35 | C34 | C45 | H46 | 60.0° | 55.1° |
| C34 | C35 | H47 | H48 | 119.3° | 120.0° |
| C34 | C35 | O40 | H49 | 180.0° | 180.0° |
| C26 | C25 | C33 | H36 | 120.8° | 120.0° |
| C25 | C26 | C27 | H14 | 120.6° | 120.0° |
| C25 | C26 | C27 | H15 | 120.6° | 120.0° |
| C25 | C26 | C27 | C28 | 176.1° | 174.2° |
| C26 | C25 | C33 | C34 | 156.9° | 178.2° |
| C26 | C25 | C33 | O43 | 79.8° | 58.2° |
| C25 | C26 | H14 | H15 | 118.3° | 120.0° |
| C26 | C25 | N24 | H35 | 84.8° | 91.7° |
| C25 | C26 | C27 | H37 | 57.3° | 54.2° |
| C26 | C25 | C33 | H41 | 38.9° | 61.8° |
| C33 | C25 | C26 | C27 | 106.6° | 66.4° |
| C25 | C33 | C34 | C45 | 46.2° | 178.0° |
| C25 | C33 | C34 | O43 | 122.4° | 120.0° |
| C25 | C33 | C34 | H41 | 118.0° | 120.0° |
| C25 | C33 | O43 | H41 | 117.9° | 120.0° |
| C33 | C25 | C26 | H14 | 132.8° | 173.6° |
| C33 | C25 | C26 | H15 | 14.0° | 53.6° |
| C33 | C25 | N24 | H35 | 35.9° | 28.3° |
| C25 | C33 | O43 | H42 | 180.0° | 60.0° |
| C25 | C33 | C34 | H43 | 167.7° | 62.1° |
| C26 | C27 | C28 | H37 | 118.8° | 120.0° |
| C27 | C26 | H14 | H15 | 118.3° | 119.9° |
| C26 | C27 | C28 | H16 | 57.8° | 60.0° |
| C26 | C27 | C28 | H17 | 177.8° | 180.0° |
| C26 | C27 | C28 | H18 | 62.2° | 60.0° |
| C27 | C26 | C25 | H36 | 14.2° | 53.6° |
| C26 | C27 | C29 | H38 | 180.0° | 176.1° |
| C26 | C27 | C29 | H39 | 60.0° | 56.1° |
| C26 | C27 | C29 | H40 | 60.0° | 64.0° |
| C28 | C27 | C26 | H14 | 63.4° | 65.8° |
| C28 | C27 | C26 | H15 | 55.5° | 54.2° |
| C27 | C28 | H16 | H17 | 120.0° | 120.0° |
| C27 | C28 | H16 | H18 | 120.0° | 119.9° |
| C27 | C28 | H17 | H18 | 120.0° | 120.0° |
| C28 | C27 | C29 | H38 | 59.3° | 63.9° |
| C28 | C27 | C29 | H39 | 179.3° | 176.1° |
| C28 | C27 | C29 | H40 | 60.7° | 56.0° |
| C45 | C34 | C33 | H43 | 121.5° | 119.9° |
| C45 | C34 | C33 | O43 | 168.6° | 62.0° |
| C45 | C34 | C33 | H41 | 71.8° | 58.0° |
| C34 | C45 | H44 | H45 | 120.0° | 120.1° |
| C34 | C45 | H44 | H46 | 120.0° | 120.0° |
| C34 | C45 | H45 | H46 | 120.0° | 120.0° |
| C45 | C34 | C35 | H47 | 75.1° | 175.0° |
| C45 | C34 | C35 | H48 | 44.4° | 55.0° |
| C34 | C33 | O43 | H41 | 118.8° | 120.0° |
| C34 | C33 | C25 | H36 | 36.1° | 61.9° |
| C34 | C33 | O43 | H42 | 56.6° | 60.0° |
| C33 | C34 | C45 | H44 | 61.7° | 55.1° |
| C33 | C34 | C45 | H45 | 178.3° | 175.1° |
| C33 | C34 | C45 | H46 | 58.3° | 64.9° |
| C33 | C34 | C35 | H47 | 174.6° | 55.0° |
| C33 | C34 | C35 | H48 | 65.9° | 65.0° |
| O43 | C33 | C25 | H36 | 159.3° | 178.1° |
| O43 | C33 | C34 | H43 | 69.9° | 57.9° |
| H3 | C10 | N9 | H24 | 134.8° | 148.7° |
| H3 | C10 | C11 | H25 | 63.2° | 65.4° |
| H3 | C10 | C11 | H26 | 177.7° | 174.6° |
| H4 | C13 | H5 | H6 | 120.0° | 120.0° |
| H4 | C13 | C12 | H27 | 60.4° | 175.9° |
| H5 | C13 | C12 | H27 | 179.6° | 55.9° |
| H6 | C13 | C12 | H27 | 59.6° | 64.1° |
| H7 | C17 | N16 | H31 | 167.3° | 144.9° |
| H7 | C17 | C18 | H32 | 139.4° | 175.0° |
| H7 | C17 | C18 | H33 | 100.7° | 64.9° |
| H8 | C20 | H9 | H10 | 120.0° | 119.9° |
| H8 | C20 | C19 | H34 | 59.3° | 180.0° |
| H9 | C20 | C19 | H34 | 60.7° | 60.0° |
| H10 | C20 | C19 | H34 | 179.3° | 60.0° |
| H11 | C21 | H12 | H13 | 120.0° | 120.0° |
| H11 | C21 | C19 | H34 | 60.4° | NaN° |
| H12 | C21 | C19 | H34 | 59.6° | 60.0° |
| H13 | C21 | C19 | H34 | 179.6° | 60.0° |
| H14 | C26 | C25 | H36 | 106.4° | 66.4° |
| H14 | C26 | C27 | H37 | 177.9° | 174.2° |
| H15 | C26 | C25 | H36 | 134.8° | 173.6° |
| H15 | C26 | C27 | H37 | 63.2° | 65.8° |
| H16 | C28 | H17 | H18 | 120.0° | 120.0° |
| H16 | C28 | C27 | H37 | 61.0° | 60.0° |
| H17 | C28 | C27 | H37 | 59.0° | 60.0° |
| H18 | C28 | C27 | H37 | 179.0° | 180.0° |
| H19 | C3 | C2 | H20 | 0.1° | 0.1° |
| H20 | C2 | C1 | H21 | 0.1° | 0.1° |
| H21 | C1 | C32 | H22 | 0.0° | 0.1° |
| H22 | C32 | C31 | H23 | 0.1° | 0.1° |
| H25 | C11 | C12 | H27 | 179.9° | 173.2° |
| H26 | C11 | C12 | H27 | 60.9° | 66.8° |
| H27 | C12 | C14 | H28 | 60.4° | 180.0° |
| H27 | C12 | C14 | H29 | 59.6° | 60.0° |
| H27 | C12 | C14 | H30 | 179.6° | 60.0° |
| H28 | C14 | H29 | H30 | 120.0° | 120.0° |
| H32 | C18 | C19 | H34 | 178.7° | 65.0° |
| H33 | C18 | C19 | H34 | 58.8° | 175.0° |
| H35 | N24 | C25 | H36 | 159.0° | 148.3° |
| H36 | C25 | C33 | H41 | 81.9° | 58.1° |
| H37 | C27 | C29 | H38 | 59.6° | 56.1° |
| H37 | C27 | C29 | H39 | 60.4° | 63.9° |
| H37 | C27 | C29 | H40 | 179.6° | 176.0° |
| H38 | C29 | H39 | H40 | 120.0° | 120.0° |
| H41 | C33 | O43 | H42 | 62.1° | 180.0° |
| H41 | C33 | C34 | H43 | 49.7° | 177.9° |
| H43 | C34 | C45 | H44 | 58.1° | 64.9° |
| H43 | C34 | C45 | H45 | 61.9° | 55.2° |
| H43 | C34 | C45 | H46 | 178.1° | 175.1° |
| H43 | C34 | C35 | H47 | 48.2° | 65.0° |
| H43 | C34 | C35 | H48 | 167.7° | 175.0° |
| H44 | C45 | H45 | H46 | 120.0° | 119.9° |
| H47 | C35 | O40 | H49 | 59.8° | 59.9° |
| H48 | C35 | O40 | H49 | 59.7° | 60.1° |
