PRD_002361
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.45Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | O1 | sing | 1.35Å | 1.45Å | |
| C5 | O2 | doub | 1.22Å | 1.23Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.45Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | N2 | sing | 1.47Å | 1.45Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 1.01Å | 1.00Å | |
| N2 | H19 | sing | 1.01Å | 1.00Å | |
| N3 | C15 | sing | 1.46Å | 1.45Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | O4 | doub | 1.21Å | 1.22Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | N4 | sing | 1.47Å | 1.45Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| N4 | C20 | sing | 1.37Å | 1.33Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| C20 | N5 | sing | 1.33Å | 1.33Å | |
| C20 | N6 | doub | 1.33Å | 1.27Å | |
| N5 | H29 | sing | 0.97Å | 1.00Å | |
| N5 | H30 | sing | 0.97Å | 1.00Å | |
| N6 | H31 | sing | 0.97Å | 1.00Å | |
| N6 | H32 | sing | 0.97Å | 1.00Å | |
| N7 | C21 | sing | 1.47Å | 1.46Å | |
| N7 | H33 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | O5 | doub | 1.21Å | 1.22Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | N8 | sing | 1.47Å | 1.45Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| N8 | C26 | sing | 1.37Å | 1.33Å | |
| N8 | H41 | sing | 0.97Å | 1.00Å | |
| C26 | N9 | sing | 1.33Å | 1.26Å | |
| C26 | N10 | doub | 1.33Å | 1.34Å | |
| N9 | H42 | sing | 0.97Å | 1.00Å | |
| N9 | H43 | sing | 0.97Å | 1.00Å | |
| N10 | H44 | sing | 0.97Å | 1.00Å | |
| N10 | H45 | sing | 0.97Å | 1.00Å | |
| N11 | H46 | sing | 0.97Å | 1.00Å | |
| N11 | H47 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C35 | C34 | sing | 1.53Å | 1.52Å | |
| C37 | C36 | sing | 1.53Å | 1.52Å | |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| C34 | C33 | sing | 1.53Å | 1.52Å | |
| C33 | C32 | sing | 1.53Å | 1.52Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | N12 | sing | 1.47Å | 1.46Å | |
| N12 | C27 | sing | 1.35Å | 1.33Å | |
| C27 | S1 | doub | 1.60Å | 1.58Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C31 | H54 | sing | 1.09Å | 1.10Å | |
| C31 | H55 | sing | 1.09Å | 1.10Å | |
| C32 | H56 | sing | 1.09Å | 1.10Å | |
| C32 | H57 | sing | 1.09Å | 1.10Å | |
| C33 | H58 | sing | 1.09Å | 1.10Å | |
| C33 | H59 | sing | 1.09Å | 1.10Å | |
| C34 | H60 | sing | 1.09Å | 1.10Å | |
| C34 | H61 | sing | 1.09Å | 1.10Å | |
| C35 | H62 | sing | 1.09Å | 1.10Å | |
| C35 | H63 | sing | 1.09Å | 1.10Å | |
| C36 | H64 | sing | 1.09Å | 1.10Å | |
| C36 | H65 | sing | 1.09Å | 1.10Å | |
| C37 | H66 | sing | 1.09Å | 1.10Å | |
| C37 | H67 | sing | 1.09Å | 1.10Å | |
| C38 | H68 | sing | 1.09Å | 1.10Å | |
| C38 | H69 | sing | 1.09Å | 1.10Å | |
| C39 | H70 | sing | 1.09Å | 1.10Å | |
| C39 | H71 | sing | 1.09Å | 1.10Å | |
| C39 | H72 | sing | 1.09Å | 1.10Å | |
| N12 | H73 | sing | 0.97Å | 1.00Å | |
| C5 | N1 | sing | 1.35Å | 1.33Å | |
| C10 | N3 | sing | 1.35Å | 1.33Å | |
| C16 | N7 | sing | 1.35Å | 1.34Å | |
| C22 | N11 | sing | 1.35Å | 1.33Å | |
| N2 | C27 | sing | 1.40Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 110.7° | 109.5° |
| C1 | O1 | C5 | 118.3° | 117.0° |
| O1 | C1 | H1 | 109.2° | 109.5° |
| O1 | C1 | H2 | 109.2° | 109.5° |
| C1 | C2 | C8 | 120.2° | 120.0° |
| C1 | C2 | C6 | 119.5° | 120.0° |
| C2 | C1 | H1 | 109.2° | 109.5° |
| C2 | C1 | H2 | 109.2° | 109.5° |
| C8 | C2 | C6 | 120.2° | 120.0° |
| C2 | C8 | C4 | 120.3° | 120.1° |
| C2 | C8 | H7 | 119.9° | 120.0° |
| C2 | C6 | C3 | 119.6° | 120.0° |
| C2 | C6 | H5 | 120.2° | 120.0° |
| C7 | C3 | C6 | 120.0° | 120.0° |
| C3 | C7 | C4 | 120.3° | 120.0° |
| C7 | C3 | H3 | 120.0° | 120.0° |
| C3 | C7 | H6 | 119.8° | 120.0° |
| C6 | C3 | H3 | 120.0° | 120.0° |
| C3 | C6 | H5 | 120.2° | 120.0° |
| C8 | C4 | C7 | 119.6° | 120.0° |
| C8 | C4 | H4 | 120.2° | 120.0° |
| C4 | C8 | H7 | 119.9° | 120.0° |
| C7 | C4 | H4 | 120.2° | 120.0° |
| C4 | C7 | H6 | 119.9° | 120.0° |
| O1 | C5 | O2 | 119.6° | 120.0° |
| O1 | C5 | N1 | 116.2° | 120.0° |
| O2 | C5 | N1 | 124.2° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| C9 | N1 | H8 | 118.9° | 120.0° |
| N1 | C9 | C10 | 112.5° | 109.5° |
| N1 | C9 | C11 | 109.7° | 109.5° |
| N1 | C9 | H9 | 108.3° | 109.4° |
| C9 | N1 | C5 | 122.1° | 120.0° |
| H8 | N1 | C5 | 119.0° | 120.0° |
| C10 | C9 | C11 | 111.2° | 109.5° |
| C10 | C9 | H9 | 107.7° | 109.5° |
| C9 | C10 | O3 | 121.6° | 120.0° |
| C9 | C10 | N3 | 114.3° | 120.0° |
| C11 | C9 | H9 | 107.3° | 109.5° |
| C9 | C11 | C12 | 108.6° | 109.5° |
| C9 | C11 | H10 | 109.7° | 109.5° |
| C9 | C11 | H11 | 109.7° | 109.5° |
| O3 | C10 | N3 | 124.1° | 120.0° |
| C12 | C11 | H10 | 109.7° | 109.5° |
| C12 | C11 | H11 | 109.7° | 109.4° |
| C11 | C12 | C13 | 109.6° | 109.5° |
| C11 | C12 | H12 | 109.4° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| C13 | C12 | H12 | 109.4° | 109.5° |
| C13 | C12 | H13 | 109.5° | 109.5° |
| C12 | C13 | C14 | 111.4° | 109.5° |
| C12 | C13 | H14 | 109.0° | 109.5° |
| C12 | C13 | H15 | 109.0° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| C14 | C13 | H14 | 109.0° | 109.5° |
| C14 | C13 | H15 | 109.0° | 109.4° |
| C13 | C14 | N2 | 111.1° | 109.5° |
| C13 | C14 | H16 | 109.1° | 109.5° |
| C13 | C14 | H17 | 109.1° | 109.4° |
| H14 | C13 | H15 | 109.4° | 109.4° |
| N2 | C14 | H16 | 109.0° | 109.5° |
| N2 | C14 | H17 | 109.1° | 109.5° |
| C14 | N2 | H18 | 105.8° | 109.5° |
| C14 | N2 | H19 | 105.8° | 109.5° |
| C14 | N2 | C27 | 123.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | N2 | H19 | 109.5° | 109.5° |
| H18 | N2 | C27 | 105.9° | 109.4° |
| H19 | N2 | C27 | 105.9° | 109.5° |
| C15 | N3 | H20 | 118.2° | 120.0° |
| N3 | C15 | C16 | 111.3° | 109.5° |
| N3 | C15 | C17 | 109.0° | 109.5° |
| N3 | C15 | H21 | 108.3° | 109.5° |
| C15 | N3 | C10 | 123.6° | 120.0° |
| H20 | N3 | C10 | 118.2° | 120.0° |
| C16 | C15 | C17 | 113.1° | 109.4° |
| C16 | C15 | H21 | 107.6° | 109.5° |
| C15 | C16 | O4 | 120.2° | 120.0° |
| C15 | C16 | N7 | 117.0° | 120.0° |
| C17 | C15 | H21 | 107.3° | 109.5° |
| C15 | C17 | C18 | 113.6° | 109.5° |
| C15 | C17 | H22 | 108.4° | 109.5° |
| C15 | C17 | H23 | 108.4° | 109.5° |
| O4 | C16 | N7 | 122.8° | 120.0° |
| C18 | C17 | H22 | 108.4° | 109.4° |
| C18 | C17 | H23 | 108.4° | 109.5° |
| C17 | C18 | C19 | 112.3° | 109.5° |
| C17 | C18 | H24 | 108.8° | 109.5° |
| C17 | C18 | H25 | 108.8° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| C19 | C18 | H24 | 108.8° | 109.5° |
| C19 | C18 | H25 | 108.8° | 109.5° |
| C18 | C19 | N4 | 111.8° | 109.5° |
| C18 | C19 | H26 | 108.9° | 109.5° |
| C18 | C19 | H27 | 108.9° | 109.4° |
| H24 | C18 | H25 | 109.5° | 109.4° |
| N4 | C19 | H26 | 108.9° | 109.5° |
| N4 | C19 | H27 | 108.9° | 109.5° |
| C19 | N4 | C20 | 125.4° | 120.0° |
| C19 | N4 | H28 | 117.3° | 120.0° |
| H26 | C19 | H27 | 109.5° | 109.4° |
| C20 | N4 | H28 | 117.3° | 120.0° |
| N4 | C20 | N5 | 117.8° | 120.0° |
| N4 | C20 | N6 | 123.3° | 120.0° |
| N5 | C20 | N6 | 118.8° | 120.0° |
| C20 | N5 | H29 | 120.0° | 120.0° |
| C20 | N5 | H30 | 120.0° | 120.0° |
| C20 | N6 | H31 | 120.0° | 120.0° |
| C20 | N6 | H32 | 120.0° | 120.0° |
| H29 | N5 | H30 | 120.0° | 120.0° |
| H31 | N6 | H32 | 120.0° | 120.0° |
| C21 | N7 | H33 | 118.5° | 120.0° |
| N7 | C21 | C22 | 112.6° | 109.5° |
| N7 | C21 | C23 | 110.0° | 109.5° |
| N7 | C21 | H34 | 108.6° | 109.5° |
| C21 | N7 | C16 | 123.0° | 120.0° |
| H33 | N7 | C16 | 118.5° | 120.0° |
| C22 | C21 | C23 | 109.7° | 109.5° |
| C22 | C21 | H34 | 108.0° | 109.4° |
| C21 | C22 | O5 | 119.8° | 120.0° |
| C21 | C22 | N11 | 119.4° | 120.0° |
| C23 | C21 | H34 | 107.8° | 109.5° |
| C21 | C23 | C24 | 110.7° | 109.4° |
| C21 | C23 | H35 | 109.2° | 109.5° |
| C21 | C23 | H36 | 109.2° | 109.5° |
| O5 | C22 | N11 | 120.8° | 120.0° |
| C24 | C23 | H35 | 109.2° | 109.5° |
| C24 | C23 | H36 | 109.2° | 109.5° |
| C23 | C24 | C25 | 110.4° | 109.5° |
| C23 | C24 | H37 | 109.3° | 109.5° |
| C23 | C24 | H38 | 109.2° | 109.5° |
| H35 | C23 | H36 | 109.5° | 109.5° |
| C25 | C24 | H37 | 109.2° | 109.5° |
| C25 | C24 | H38 | 109.2° | 109.5° |
| C24 | C25 | N8 | 111.4° | 109.5° |
| C24 | C25 | H39 | 109.0° | 109.5° |
| C24 | C25 | H40 | 109.0° | 109.5° |
| H37 | C24 | H38 | 109.5° | 109.4° |
| N8 | C25 | H39 | 109.0° | 109.5° |
| N8 | C25 | H40 | 109.0° | 109.4° |
| C25 | N8 | C26 | 123.2° | 120.0° |
| C25 | N8 | H41 | 118.4° | 120.0° |
| H39 | C25 | H40 | 109.4° | 109.5° |
| C26 | N8 | H41 | 118.4° | 120.0° |
| N8 | C26 | N9 | 118.9° | 120.0° |
| N8 | C26 | N10 | 120.8° | 120.0° |
| N9 | C26 | N10 | 120.3° | 120.0° |
| C26 | N9 | H42 | 120.0° | 120.0° |
| C26 | N9 | H43 | 120.0° | 120.0° |
| C26 | N10 | H44 | 120.0° | 120.0° |
| C26 | N10 | H45 | 120.0° | 120.0° |
| H42 | N9 | H43 | 120.0° | 120.0° |
| H44 | N10 | H45 | 120.0° | 120.0° |
| H46 | N11 | H47 | 120.0° | 119.9° |
| H46 | N11 | C22 | 120.0° | 120.1° |
| H47 | N11 | C22 | 120.0° | 120.0° |
| C36 | C35 | C34 | 111.6° | 109.4° |
| C35 | C36 | C37 | 109.9° | 109.4° |
| C36 | C35 | H62 | 109.0° | 109.5° |
| C36 | C35 | H63 | 108.9° | 109.4° |
| C35 | C36 | H64 | 109.4° | 109.5° |
| C35 | C36 | H65 | 109.4° | 109.4° |
| C35 | C34 | C33 | 110.1° | 109.5° |
| C35 | C34 | H60 | 109.3° | 109.5° |
| C35 | C34 | H61 | 109.3° | 109.5° |
| C34 | C35 | H62 | 108.9° | 109.5° |
| C34 | C35 | H63 | 108.9° | 109.5° |
| C36 | C37 | C38 | 112.6° | 109.4° |
| C37 | C36 | H64 | 109.4° | 109.5° |
| C37 | C36 | H65 | 109.4° | 109.5° |
| C36 | C37 | H66 | 108.7° | 109.5° |
| C36 | C37 | H67 | 108.7° | 109.5° |
| C37 | C38 | C39 | 109.0° | 109.4° |
| C38 | C37 | H66 | 108.7° | 109.5° |
| C38 | C37 | H67 | 108.7° | 109.5° |
| C37 | C38 | H68 | 109.6° | 109.5° |
| C37 | C38 | H69 | 109.6° | 109.5° |
| C34 | C33 | C32 | 111.0° | 109.5° |
| C34 | C33 | H58 | 109.1° | 109.5° |
| C34 | C33 | H59 | 109.1° | 109.4° |
| C33 | C34 | H60 | 109.3° | 109.5° |
| C33 | C34 | H61 | 109.3° | 109.4° |
| C33 | C32 | C31 | 112.6° | 109.5° |
| C33 | C32 | H56 | 108.7° | 109.5° |
| C33 | C32 | H57 | 108.7° | 109.5° |
| C32 | C33 | H58 | 109.1° | 109.5° |
| C32 | C33 | H59 | 109.1° | 109.5° |
| C39 | C38 | H68 | 109.6° | 109.4° |
| C39 | C38 | H69 | 109.6° | 109.4° |
| C38 | C39 | H70 | 109.5° | 109.5° |
| C38 | C39 | H71 | 109.5° | 109.5° |
| C38 | C39 | H72 | 109.4° | 109.5° |
| C32 | C31 | C30 | 110.2° | 109.5° |
| C32 | C31 | H54 | 109.3° | 109.5° |
| C32 | C31 | H55 | 109.3° | 109.4° |
| C31 | C32 | H56 | 108.7° | 109.5° |
| C31 | C32 | H57 | 108.7° | 109.4° |
| C31 | C30 | C29 | 111.6° | 109.4° |
| C31 | C30 | H52 | 109.0° | 109.5° |
| C31 | C30 | H53 | 109.0° | 109.5° |
| C30 | C31 | H54 | 109.3° | 109.5° |
| C30 | C31 | H55 | 109.3° | 109.5° |
| C30 | C29 | C28 | 111.7° | 109.4° |
| C30 | C29 | H50 | 108.9° | 109.5° |
| C30 | C29 | H51 | 108.9° | 109.4° |
| C29 | C30 | H52 | 108.9° | 109.5° |
| C29 | C30 | H53 | 108.9° | 109.4° |
| C29 | C28 | N12 | 111.8° | 109.5° |
| C29 | C28 | H48 | 108.9° | 109.5° |
| C29 | C28 | H49 | 108.9° | 109.5° |
| C28 | C29 | H50 | 108.9° | 109.5° |
| C28 | C29 | H51 | 108.9° | 109.5° |
| C28 | N12 | C27 | 124.8° | 120.0° |
| N12 | C28 | H48 | 108.9° | 109.4° |
| N12 | C28 | H49 | 108.9° | 109.4° |
| C28 | N12 | H73 | 117.6° | 120.0° |
| N12 | C27 | S1 | 120.6° | 120.0° |
| C27 | N12 | H73 | 117.6° | 120.0° |
| N12 | C27 | N2 | 119.9° | 120.0° |
| S1 | C27 | N2 | 119.5° | 120.0° |
| H48 | C28 | H49 | 109.5° | 109.5° |
| H50 | C29 | H51 | 109.5° | 109.5° |
| H52 | C30 | H53 | 109.5° | 109.5° |
| H54 | C31 | H55 | 109.5° | 109.5° |
| H56 | C32 | H57 | 109.5° | 109.4° |
| H58 | C33 | H59 | 109.5° | 109.4° |
| H60 | C34 | H61 | 109.5° | 109.5° |
| H62 | C35 | H63 | 109.5° | 109.5° |
| H64 | C36 | H65 | 109.5° | 109.5° |
| H66 | C37 | H67 | 109.5° | 109.5° |
| H68 | C38 | H69 | 109.4° | 109.5° |
| H70 | C39 | H71 | 109.4° | 109.4° |
| H70 | C39 | H72 | 109.5° | 109.5° |
| H71 | C39 | H72 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H1 | 120.2° | 120.0° |
| O1 | C1 | C2 | H2 | 120.2° | 120.0° |
| O1 | C1 | C2 | C8 | 50.0° | 90.0° |
| O1 | C1 | C2 | C6 | 131.0° | 89.7° |
| C1 | O1 | C5 | O2 | 13.3° | 0.0° |
| O1 | C1 | H1 | H2 | 119.4° | 120.0° |
| C1 | O1 | C5 | N1 | 165.3° | 180.0° |
| C1 | C2 | C8 | C6 | 179.0° | 179.7° |
| C1 | C2 | C6 | C3 | 179.0° | 180.0° |
| C1 | C2 | C8 | C4 | 179.0° | 180.0° |
| C2 | C1 | O1 | C5 | 84.0° | 180.0° |
| C2 | C1 | H1 | H2 | 119.4° | 120.0° |
| C1 | C2 | C6 | H5 | 1.0° | 0.1° |
| C1 | C2 | C8 | H7 | 1.0° | 0.0° |
| C8 | C2 | C6 | C3 | 0.0° | 0.3° |
| C2 | C8 | C4 | H7 | 180.0° | 180.0° |
| C2 | C8 | C4 | C7 | 0.3° | 0.1° |
| C8 | C2 | C1 | H1 | 70.1° | 150.0° |
| C8 | C2 | C1 | H2 | 170.2° | 30.0° |
| C2 | C8 | C4 | H4 | 179.7° | 179.9° |
| C8 | C2 | C6 | H5 | 180.0° | 179.8° |
| C2 | C6 | C3 | C7 | 0.2° | 0.1° |
| C2 | C6 | C3 | H5 | 180.0° | 179.9° |
| C6 | C2 | C8 | C4 | 0.0° | 0.3° |
| C6 | C2 | C1 | H1 | 108.9° | 30.4° |
| C6 | C2 | C1 | H2 | 10.8° | 150.3° |
| C2 | C6 | C3 | H3 | 179.7° | 179.7° |
| C6 | C2 | C8 | H7 | 180.0° | 179.7° |
| C7 | C3 | C6 | H3 | 180.0° | 179.8° |
| C3 | C7 | C4 | C8 | 0.5° | 0.2° |
| C3 | C7 | C4 | H6 | 180.0° | 179.8° |
| C3 | C7 | C4 | H4 | 179.5° | 179.7° |
| C7 | C3 | C6 | H5 | 179.8° | 180.0° |
| C6 | C3 | C7 | C4 | 0.5° | 0.2° |
| C6 | C3 | C7 | H6 | 179.5° | 180.0° |
| C8 | C4 | C7 | H4 | 180.0° | 179.9° |
| C8 | C4 | C7 | H6 | 179.5° | 180.0° |
| C4 | C7 | C3 | H3 | 179.5° | 180.0° |
| C7 | C4 | C8 | H7 | 179.8° | 179.9° |
| O1 | C5 | O2 | N1 | 178.6° | 179.9° |
| C5 | O1 | C1 | H1 | 155.8° | 60.0° |
| C5 | O1 | C1 | H2 | 36.2° | 59.9° |
| O1 | C5 | N1 | C9 | 177.0° | 180.0° |
| O1 | C5 | N1 | H8 | 3.0° | 0.1° |
| O2 | C5 | N1 | C9 | 1.6° | 0.1° |
| O2 | C5 | N1 | H8 | 178.4° | 180.0° |
| H3 | C3 | C6 | H5 | 0.3° | 0.2° |
| H3 | C3 | C7 | H6 | 0.5° | 0.2° |
| H4 | C4 | C7 | H6 | 0.5° | 0.2° |
| H4 | C4 | C8 | H7 | 0.3° | 0.0° |
| C9 | N1 | H8 | C5 | 180.0° | 179.9° |
| N1 | C9 | C10 | C11 | 123.4° | 120.0° |
| N1 | C9 | C10 | H9 | 119.2° | 119.9° |
| N1 | C9 | C11 | H9 | 117.4° | 119.9° |
| N1 | C9 | C10 | O3 | 57.1° | 20.1° |
| N1 | C9 | C11 | C12 | 171.7° | 65.0° |
| N1 | C9 | C11 | H10 | 51.8° | 55.0° |
| N1 | C9 | C11 | H11 | 68.5° | 175.0° |
| N1 | C9 | C10 | N3 | 122.5° | 160.0° |
| H8 | N1 | C9 | C10 | 124.6° | 120.0° |
| H8 | N1 | C9 | C11 | 0.3° | 119.9° |
| H8 | N1 | C9 | H9 | 116.5° | 0.0° |
| C10 | C9 | C11 | H9 | 117.5° | 120.0° |
| C9 | C10 | O3 | N3 | 179.5° | 179.9° |
| C10 | C9 | C11 | C12 | 63.3° | 175.0° |
| C10 | C9 | C11 | H10 | 176.8° | 65.0° |
| C10 | C9 | C11 | H11 | 56.6° | 55.0° |
| C9 | C10 | N3 | C15 | 173.8° | 180.0° |
| C9 | C10 | N3 | H20 | 6.2° | 0.1° |
| C10 | C9 | N1 | C5 | 55.4° | 60.1° |
| C11 | C9 | C10 | O3 | 66.4° | 100.0° |
| C9 | C11 | C12 | H10 | 119.9° | 120.0° |
| C9 | C11 | C12 | H11 | 119.8° | 120.0° |
| C9 | C11 | H10 | H11 | 120.4° | 120.0° |
| C9 | C11 | C12 | C13 | 158.6° | 180.0° |
| C9 | C11 | C12 | H12 | 38.6° | 60.0° |
| C9 | C11 | C12 | H13 | 81.4° | 59.9° |
| C11 | C9 | N1 | C5 | 179.7° | 60.0° |
| C11 | C9 | C10 | N3 | 114.1° | 79.9° |
| H9 | C9 | C10 | O3 | 176.3° | 140.0° |
| H9 | C9 | C11 | C12 | 54.2° | 55.0° |
| H9 | C9 | C11 | H10 | 65.6° | 175.0° |
| H9 | C9 | C11 | H11 | 174.1° | 65.0° |
| H9 | C9 | N1 | C5 | 63.5° | 180.0° |
| H9 | C9 | C10 | N3 | 3.2° | 40.1° |
| O3 | C10 | N3 | C15 | 5.7° | 0.1° |
| O3 | C10 | N3 | H20 | 174.2° | 180.0° |
| C12 | C11 | H10 | H11 | 120.4° | 119.9° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H13 | 120.1° | 120.0° |
| C11 | C12 | H12 | H13 | 120.0° | 119.9° |
| C11 | C12 | C13 | C14 | 131.9° | 180.0° |
| C11 | C12 | C13 | H14 | 11.7° | 60.0° |
| C11 | C12 | C13 | H15 | 107.7° | 60.0° |
| H10 | C11 | C12 | C13 | 81.5° | 60.0° |
| H10 | C11 | C12 | H12 | 158.5° | 180.0° |
| H10 | C11 | C12 | H13 | 38.5° | 60.1° |
| H11 | C11 | C12 | C13 | 38.8° | 60.0° |
| H11 | C11 | C12 | H12 | 81.2° | 60.0° |
| H11 | C11 | C12 | H13 | 158.8° | 180.0° |
| C13 | C12 | H12 | H13 | 119.9° | 120.0° |
| C12 | C13 | C14 | H14 | 120.3° | 120.0° |
| C12 | C13 | C14 | H15 | 120.3° | 120.1° |
| C12 | C13 | H14 | H15 | 119.1° | 120.0° |
| C12 | C13 | C14 | N2 | 161.6° | 180.0° |
| C12 | C13 | C14 | H16 | 41.4° | 60.0° |
| C12 | C13 | C14 | H17 | 78.2° | 60.0° |
| H12 | C12 | C13 | C14 | 108.0° | 60.0° |
| H12 | C12 | C13 | H14 | 131.7° | NaN° |
| H12 | C12 | C13 | H15 | 12.3° | 60.0° |
| H13 | C12 | C13 | C14 | 11.9° | 60.0° |
| H13 | C12 | C13 | H14 | 108.4° | 60.0° |
| H13 | C12 | C13 | H15 | 132.2° | 180.0° |
| C14 | C13 | H14 | H15 | 119.1° | 119.9° |
| C13 | C14 | N2 | H16 | 120.2° | 120.0° |
| C13 | C14 | N2 | H17 | 120.2° | 120.0° |
| C13 | C14 | H16 | H17 | 119.3° | 119.9° |
| C13 | C14 | N2 | H18 | 71.5° | 60.0° |
| C13 | C14 | N2 | H19 | 44.6° | 60.0° |
| C13 | C14 | N2 | C27 | 166.6° | 180.0° |
| H14 | C13 | C14 | N2 | 78.1° | 60.0° |
| H14 | C13 | C14 | H16 | 161.7° | 180.0° |
| H14 | C13 | C14 | H17 | 42.1° | 60.0° |
| H15 | C13 | C14 | N2 | 41.3° | 59.9° |
| H15 | C13 | C14 | H16 | 78.9° | 60.1° |
| H15 | C13 | C14 | H17 | 161.5° | 180.0° |
| N2 | C14 | H16 | H17 | 119.3° | 120.0° |
| C14 | N2 | H18 | H19 | 113.6° | 120.0° |
| C14 | N2 | H18 | C27 | 132.6° | 120.0° |
| C14 | N2 | H19 | C27 | 132.6° | 120.0° |
| C14 | N2 | C27 | N12 | 122.8° | 180.0° |
| C14 | N2 | C27 | S1 | 56.8° | 0.0° |
| H16 | C14 | N2 | H18 | 168.2° | 180.0° |
| H16 | C14 | N2 | H19 | 75.6° | 60.0° |
| H16 | C14 | N2 | C27 | 46.3° | 60.0° |
| H17 | C14 | N2 | H18 | 48.7° | 60.0° |
| H17 | C14 | N2 | H19 | 164.9° | 180.0° |
| H17 | C14 | N2 | C27 | 73.2° | 60.0° |
| H18 | N2 | H19 | C27 | 113.7° | 119.9° |
| H18 | N2 | C27 | N12 | 0.9° | 60.0° |
| H18 | N2 | C27 | S1 | 178.7° | 120.0° |
| H19 | N2 | C27 | N12 | 115.3° | 60.0° |
| H19 | N2 | C27 | S1 | 65.1° | 120.0° |
| C15 | N3 | H20 | C10 | 180.0° | 179.9° |
| N3 | C15 | C16 | C17 | 123.2° | 120.1° |
| N3 | C15 | C16 | H21 | 118.5° | 120.0° |
| N3 | C15 | C17 | H21 | 117.1° | 120.0° |
| N3 | C15 | C16 | O4 | 26.7° | 0.0° |
| N3 | C15 | C17 | C18 | 80.7° | 65.0° |
| N3 | C15 | C17 | H22 | 158.7° | 55.0° |
| N3 | C15 | C17 | H23 | 39.9° | 175.0° |
| N3 | C15 | C16 | N7 | 153.1° | 179.9° |
| H20 | N3 | C15 | C16 | 29.5° | 25.0° |
| H20 | N3 | C15 | C17 | 96.0° | 95.0° |
| H20 | N3 | C15 | H21 | 147.6° | 145.0° |
| C16 | C15 | C17 | H21 | 118.5° | 120.0° |
| C15 | C16 | O4 | N7 | 179.7° | 179.9° |
| C16 | C15 | C17 | C18 | 43.8° | 175.0° |
| C16 | C15 | C17 | H22 | 76.8° | 65.1° |
| C16 | C15 | C17 | H23 | 164.4° | 55.0° |
| C15 | C16 | N7 | C21 | 174.0° | 180.0° |
| C15 | C16 | N7 | H33 | 6.0° | 0.0° |
| C16 | C15 | N3 | C10 | 150.5° | 155.0° |
| C17 | C15 | C16 | O4 | 96.5° | 120.1° |
| C15 | C17 | C18 | H22 | 120.6° | 120.0° |
| C15 | C17 | C18 | H23 | 120.6° | 120.1° |
| C15 | C17 | H22 | H23 | 118.1° | 120.1° |
| C15 | C17 | C18 | C19 | 156.8° | 179.9° |
| C15 | C17 | C18 | H24 | 36.3° | 60.1° |
| C15 | C17 | C18 | H25 | 82.8° | 59.9° |
| C17 | C15 | N3 | C10 | 84.0° | 84.9° |
| C17 | C15 | C16 | N7 | 83.7° | 60.0° |
| H21 | C15 | C16 | O4 | 145.2° | 120.0° |
| H21 | C15 | C17 | C18 | 162.3° | 55.0° |
| H21 | C15 | C17 | H22 | 41.7° | 175.0° |
| H21 | C15 | C17 | H23 | 77.1° | 65.0° |
| H21 | C15 | N3 | C10 | 32.4° | 35.1° |
| H21 | C15 | C16 | N7 | 34.6° | 60.0° |
| O4 | C16 | N7 | C21 | 6.3° | 0.1° |
| O4 | C16 | N7 | H33 | 173.7° | 180.0° |
| C18 | C17 | H22 | H23 | 118.1° | 120.0° |
| C17 | C18 | C19 | H24 | 120.4° | 120.0° |
| C17 | C18 | C19 | H25 | 120.4° | 120.0° |
| C17 | C18 | H24 | H25 | 118.7° | 120.0° |
| C17 | C18 | C19 | N4 | 90.4° | 180.0° |
| C17 | C18 | C19 | H26 | 149.2° | 60.0° |
| C17 | C18 | C19 | H27 | 29.9° | 60.0° |
| H22 | C17 | C18 | C19 | 82.6° | 60.0° |
| H22 | C17 | C18 | H24 | 156.9° | 180.0° |
| H22 | C17 | C18 | H25 | 37.8° | 60.0° |
| H23 | C17 | C18 | C19 | 36.2° | 60.0° |
| H23 | C17 | C18 | H24 | 84.3° | 60.0° |
| H23 | C17 | C18 | H25 | 156.6° | 180.0° |
| C19 | C18 | H24 | H25 | 118.7° | 120.0° |
| C18 | C19 | N4 | H26 | 120.4° | 120.1° |
| C18 | C19 | N4 | H27 | 120.3° | 119.9° |
| C18 | C19 | H26 | H27 | 119.0° | 120.0° |
| C18 | C19 | N4 | C20 | 101.4° | 180.0° |
| C18 | C19 | N4 | H28 | 78.6° | 0.0° |
| H24 | C18 | C19 | N4 | 30.0° | 60.0° |
| H24 | C18 | C19 | H26 | 90.4° | 180.0° |
| H24 | C18 | C19 | H27 | 150.3° | 60.0° |
| H25 | C18 | C19 | N4 | 149.1° | 60.0° |
| H25 | C18 | C19 | H26 | 28.8° | 60.1° |
| H25 | C18 | C19 | H27 | 90.5° | 180.0° |
| N4 | C19 | H26 | H27 | 118.9° | 120.0° |
| C19 | N4 | C20 | H28 | 180.0° | 180.0° |
| C19 | N4 | C20 | N5 | 171.0° | 0.0° |
| C19 | N4 | C20 | N6 | 8.9° | 180.0° |
| H26 | C19 | N4 | C20 | 18.9° | 59.9° |
| H26 | C19 | N4 | H28 | 161.1° | 120.1° |
| H27 | C19 | N4 | C20 | 138.2° | 60.0° |
| H27 | C19 | N4 | H28 | 41.8° | 120.0° |
| N4 | C20 | N5 | N6 | 179.9° | 180.0° |
| N4 | C20 | N5 | H29 | 179.9° | 0.0° |
| N4 | C20 | N5 | H30 | 0.1° | 180.0° |
| N4 | C20 | N6 | H31 | 179.9° | 180.0° |
| N4 | C20 | N6 | H32 | 0.1° | 0.0° |
| H28 | N4 | C20 | N5 | 9.0° | 180.0° |
| H28 | N4 | C20 | N6 | 171.1° | 0.0° |
| C20 | N5 | H29 | H30 | 180.0° | 180.0° |
| N5 | C20 | N6 | H31 | 0.0° | 0.0° |
| N5 | C20 | N6 | H32 | 180.0° | 180.0° |
| N6 | C20 | N5 | H29 | 0.0° | 180.0° |
| N6 | C20 | N5 | H30 | 180.0° | 0.0° |
| C20 | N6 | H31 | H32 | 180.0° | 180.0° |
| C21 | N7 | H33 | C16 | 180.0° | 179.9° |
| N7 | C21 | C22 | C23 | 122.9° | 120.0° |
| N7 | C21 | C22 | H34 | 119.9° | 120.0° |
| N7 | C21 | C23 | H34 | 118.2° | 120.0° |
| N7 | C21 | C22 | O5 | 133.2° | 0.0° |
| N7 | C21 | C23 | C24 | 108.9° | 65.0° |
| N7 | C21 | C23 | H35 | 11.3° | 54.9° |
| N7 | C21 | C23 | H36 | 130.9° | 175.0° |
| N7 | C21 | C22 | N11 | 46.1° | 180.0° |
| H33 | N7 | C21 | C22 | 111.2° | 95.0° |
| H33 | N7 | C21 | C23 | 11.5° | 25.0° |
| H33 | N7 | C21 | H34 | 129.2° | 145.0° |
| C22 | C21 | C23 | H34 | 117.3° | 120.0° |
| C21 | C22 | O5 | N11 | 179.3° | 180.0° |
| C22 | C21 | C23 | C24 | 126.7° | 175.0° |
| C22 | C21 | C23 | H35 | 113.1° | 65.0° |
| C22 | C21 | C23 | H36 | 6.5° | 55.0° |
| C21 | C22 | N11 | H46 | 179.3° | 0.0° |
| C21 | C22 | N11 | H47 | 0.7° | 180.0° |
| C22 | C21 | N7 | C16 | 68.8° | 84.9° |
| C23 | C21 | C22 | O5 | 104.0° | 120.0° |
| C21 | C23 | C24 | H35 | 120.2° | 120.0° |
| C21 | C23 | C24 | H36 | 120.2° | 120.0° |
| C21 | C23 | H35 | H36 | 119.4° | 120.0° |
| C21 | C23 | C24 | C25 | 150.7° | 180.0° |
| C21 | C23 | C24 | H37 | 89.1° | 60.0° |
| C21 | C23 | C24 | H38 | 30.6° | 60.0° |
| C23 | C21 | N7 | C16 | 168.5° | 155.1° |
| C23 | C21 | C22 | N11 | 76.7° | 60.0° |
| H34 | C21 | C22 | O5 | 13.3° | 120.0° |
| H34 | C21 | C23 | C24 | 9.3° | 55.0° |
| H34 | C21 | C23 | H35 | 129.5° | 175.0° |
| H34 | C21 | C23 | H36 | 110.9° | 65.0° |
| H34 | C21 | N7 | C16 | 50.8° | 35.0° |
| H34 | C21 | C22 | N11 | 166.1° | 60.0° |
| O5 | C22 | N11 | H46 | 0.0° | 180.0° |
| O5 | C22 | N11 | H47 | 180.0° | 0.0° |
| C24 | C23 | H35 | H36 | 119.4° | 120.0° |
| C23 | C24 | C25 | H37 | 120.2° | 120.1° |
| C23 | C24 | C25 | H38 | 120.1° | 120.0° |
| C23 | C24 | H37 | H38 | 119.6° | 120.0° |
| C23 | C24 | C25 | N8 | 129.0° | 180.0° |
| C23 | C24 | C25 | H39 | 8.7° | 60.0° |
| C23 | C24 | C25 | H40 | 110.7° | 60.0° |
| H35 | C23 | C24 | C25 | 30.6° | 60.0° |
| H35 | C23 | C24 | H37 | 150.7° | 179.9° |
| H35 | C23 | C24 | H38 | 89.6° | 60.0° |
| H36 | C23 | C24 | C25 | 89.1° | 60.0° |
| H36 | C23 | C24 | H37 | 31.1° | 60.0° |
| H36 | C23 | C24 | H38 | 150.8° | 180.0° |
| C25 | C24 | H37 | H38 | 119.6° | 119.9° |
| C24 | C25 | N8 | H39 | 120.3° | 120.0° |
| C24 | C25 | N8 | H40 | 120.3° | 120.0° |
| C24 | C25 | H39 | H40 | 119.1° | 120.0° |
| C24 | C25 | N8 | C26 | 174.2° | 180.0° |
| C24 | C25 | N8 | H41 | 5.8° | 0.0° |
| H37 | C24 | C25 | N8 | 110.8° | 59.9° |
| H37 | C24 | C25 | H39 | 128.9° | 179.9° |
| H37 | C24 | C25 | H40 | 9.5° | 60.0° |
| H38 | C24 | C25 | N8 | 8.9° | 60.0° |
| H38 | C24 | C25 | H39 | 111.4° | 60.0° |
| H38 | C24 | C25 | H40 | 129.2° | 179.9° |
| N8 | C25 | H39 | H40 | 119.1° | 120.0° |
| C25 | N8 | C26 | H41 | 180.0° | 180.0° |
| C25 | N8 | C26 | N9 | 172.0° | 0.0° |
| C25 | N8 | C26 | N10 | 8.1° | 180.0° |
| H39 | C25 | N8 | C26 | 53.9° | 60.0° |
| H39 | C25 | N8 | H41 | 126.1° | 120.0° |
| H40 | C25 | N8 | C26 | 65.5° | 60.0° |
| H40 | C25 | N8 | H41 | 114.5° | 120.0° |
| N8 | C26 | N9 | N10 | 179.8° | 180.0° |
| N8 | C26 | N9 | H42 | 179.8° | 0.1° |
| N8 | C26 | N9 | H43 | 0.1° | 179.9° |
| N8 | C26 | N10 | H44 | 179.9° | 179.9° |
| N8 | C26 | N10 | H45 | 0.2° | 0.0° |
| H41 | N8 | C26 | N9 | 8.0° | 180.0° |
| H41 | N8 | C26 | N10 | 171.9° | 0.0° |
| C26 | N9 | H42 | H43 | 180.0° | 179.9° |
| N9 | C26 | N10 | H44 | 0.0° | 0.1° |
| N9 | C26 | N10 | H45 | 180.0° | 180.0° |
| N10 | C26 | N9 | H42 | 0.0° | 180.0° |
| N10 | C26 | N9 | H43 | 180.0° | 0.1° |
| C26 | N10 | H44 | H45 | 180.0° | 179.9° |
| H46 | N11 | H47 | C22 | 180.0° | 180.0° |
| C36 | C35 | C34 | H62 | 120.3° | 120.0° |
| C36 | C35 | C34 | H63 | 120.3° | 120.0° |
| C35 | C36 | C37 | H64 | 120.0° | 120.0° |
| C35 | C36 | C37 | H65 | 120.1° | 120.0° |
| C35 | C36 | C37 | C38 | 157.4° | 180.0° |
| C36 | C35 | C34 | C33 | 144.3° | 180.0° |
| C36 | C35 | C34 | H60 | 95.6° | 60.0° |
| C36 | C35 | C34 | H61 | 24.3° | 60.0° |
| C36 | C35 | H62 | H63 | 119.0° | 120.0° |
| C35 | C36 | H64 | H65 | 119.8° | 120.0° |
| C35 | C36 | C37 | H66 | 37.0° | 60.0° |
| C35 | C36 | C37 | H67 | 82.1° | 60.0° |
| C34 | C35 | C36 | C37 | 72.2° | 180.0° |
| C35 | C34 | C33 | H60 | 120.1° | 120.1° |
| C35 | C34 | C33 | H61 | 120.1° | 120.0° |
| C35 | C34 | C33 | C32 | 170.4° | 180.0° |
| C35 | C34 | C33 | H58 | 69.3° | 59.9° |
| C35 | C34 | C33 | H59 | 50.2° | 60.0° |
| C35 | C34 | H60 | H61 | 119.7° | 120.0° |
| C34 | C35 | H62 | H63 | 119.0° | 120.0° |
| C34 | C35 | C36 | H64 | 167.8° | 60.0° |
| C34 | C35 | C36 | H65 | 47.9° | 60.0° |
| C36 | C37 | C38 | H66 | 120.5° | 120.0° |
| C36 | C37 | C38 | H67 | 120.4° | 120.0° |
| C36 | C37 | C38 | C39 | 170.6° | 180.0° |
| C37 | C36 | C35 | H62 | 167.5° | 60.0° |
| C37 | C36 | C35 | H63 | 48.2° | 60.0° |
| C37 | C36 | H64 | H65 | 119.8° | 120.1° |
| C36 | C37 | H66 | H67 | 118.6° | 120.1° |
| C36 | C37 | C38 | H68 | 69.5° | 60.1° |
| C36 | C37 | C38 | H69 | 50.6° | 60.0° |
| C37 | C38 | C39 | H68 | 119.9° | 120.0° |
| C37 | C38 | C39 | H69 | 120.0° | 120.0° |
| C38 | C37 | C36 | H64 | 82.5° | 60.0° |
| C38 | C37 | C36 | H65 | 37.4° | 60.0° |
| C38 | C37 | H66 | H67 | 118.6° | 120.0° |
| C37 | C38 | H68 | H69 | 120.2° | 120.1° |
| C37 | C38 | C39 | H70 | 180.0° | 180.0° |
| C37 | C38 | C39 | H71 | 60.0° | 60.0° |
| C37 | C38 | C39 | H72 | 60.0° | 60.0° |
| C34 | C33 | C32 | H58 | 120.2° | 120.0° |
| C34 | C33 | C32 | H59 | 120.2° | 120.0° |
| C34 | C33 | C32 | C31 | 149.5° | 180.0° |
| C34 | C33 | C32 | H56 | 29.1° | 60.0° |
| C34 | C33 | C32 | H57 | 90.0° | 60.0° |
| C34 | C33 | H58 | H59 | 119.3° | 119.9° |
| C33 | C34 | H60 | H61 | 119.7° | 119.9° |
| C33 | C34 | C35 | H62 | 24.0° | 60.0° |
| C33 | C34 | C35 | H63 | 95.3° | 60.0° |
| C33 | C32 | C31 | H56 | 120.5° | 120.0° |
| C33 | C32 | C31 | H57 | 120.4° | 120.1° |
| C33 | C32 | C31 | C30 | 177.7° | 180.0° |
| C33 | C32 | C31 | H54 | 57.6° | 60.0° |
| C33 | C32 | C31 | H55 | 62.2° | 60.0° |
| C33 | C32 | H56 | H57 | 118.6° | 120.0° |
| C32 | C33 | H58 | H59 | 119.3° | 120.0° |
| C32 | C33 | C34 | H60 | 50.3° | 60.0° |
| C32 | C33 | C34 | H61 | 69.5° | 60.0° |
| C39 | C38 | C37 | H66 | 50.1° | 60.0° |
| C39 | C38 | C37 | H67 | 69.0° | 60.0° |
| C39 | C38 | H68 | H69 | 120.2° | 120.0° |
| C38 | C39 | H70 | H71 | 120.0° | 120.0° |
| C38 | C39 | H70 | H72 | 120.0° | 120.0° |
| C38 | C39 | H71 | H72 | 120.0° | 120.0° |
| C32 | C31 | C30 | H54 | 120.1° | 120.0° |
| C32 | C31 | C30 | H55 | 120.1° | 120.0° |
| C32 | C31 | C30 | C29 | 86.6° | 180.0° |
| C32 | C31 | C30 | H52 | 153.1° | 60.0° |
| C32 | C31 | C30 | H53 | 33.7° | 60.0° |
| C32 | C31 | H54 | H55 | 119.7° | 119.9° |
| C31 | C32 | H56 | H57 | 118.6° | 119.9° |
| C31 | C32 | C33 | H58 | 90.3° | 60.0° |
| C31 | C32 | C33 | H59 | 29.3° | 60.0° |
| C31 | C30 | C29 | H52 | 120.3° | 120.0° |
| C31 | C30 | C29 | H53 | 120.3° | 120.0° |
| C31 | C30 | C29 | C28 | 141.5° | 180.0° |
| C31 | C30 | C29 | H50 | 21.1° | 60.0° |
| C31 | C30 | C29 | H51 | 98.2° | 60.0° |
| C31 | C30 | H52 | H53 | 119.1° | 120.0° |
| C30 | C31 | H54 | H55 | 119.7° | 120.0° |
| C30 | C31 | C32 | H56 | 61.9° | 59.9° |
| C30 | C31 | C32 | H57 | 57.2° | 60.0° |
| C30 | C29 | C28 | H50 | 120.3° | 120.0° |
| C30 | C29 | C28 | H51 | 120.3° | 120.0° |
| C30 | C29 | C28 | N12 | 164.5° | 180.0° |
| C30 | C29 | C28 | H48 | 75.2° | 60.0° |
| C30 | C29 | C28 | H49 | 44.1° | 60.0° |
| C30 | C29 | H50 | H51 | 119.0° | 120.0° |
| C29 | C30 | H52 | H53 | 119.0° | 120.0° |
| C29 | C30 | C31 | H54 | 33.5° | 60.0° |
| C29 | C30 | C31 | H55 | 153.3° | 60.0° |
| C29 | C28 | N12 | H48 | 120.3° | 120.0° |
| C29 | C28 | N12 | H49 | 120.4° | 120.0° |
| C29 | C28 | N12 | C27 | 65.5° | 180.0° |
| C29 | C28 | H48 | H49 | 118.9° | 120.1° |
| C28 | C29 | H50 | H51 | 119.0° | 120.1° |
| C28 | C29 | C30 | H52 | 98.2° | 60.0° |
| C28 | C29 | C30 | H53 | 21.2° | 60.0° |
| C29 | C28 | N12 | H73 | 114.5° | 0.0° |
| C28 | N12 | C27 | H73 | 180.0° | 180.0° |
| C28 | N12 | C27 | S1 | 165.6° | 0.0° |
| N12 | C28 | H48 | H49 | 118.9° | 120.0° |
| N12 | C28 | C29 | H50 | 44.2° | 60.0° |
| N12 | C28 | C29 | H51 | 75.2° | 60.0° |
| C28 | N12 | C27 | N2 | 14.8° | 180.0° |
| N12 | C27 | S1 | N2 | 179.6° | 180.0° |
| C27 | N12 | C28 | H48 | 54.8° | 60.0° |
| C27 | N12 | C28 | H49 | 174.1° | 60.0° |
| S1 | C27 | N12 | H73 | 14.4° | 180.0° |
| H48 | C28 | C29 | H50 | 164.5° | NaN° |
| H48 | C28 | C29 | H51 | 45.2° | 59.9° |
| H48 | C28 | N12 | H73 | 125.1° | 120.0° |
| H49 | C28 | C29 | H50 | 76.2° | 59.9° |
| H49 | C28 | C29 | H51 | 164.5° | 180.0° |
| H49 | C28 | N12 | H73 | 5.8° | 120.0° |
| H50 | C29 | C30 | H52 | 141.5° | 180.0° |
| H50 | C29 | C30 | H53 | 99.2° | 60.0° |
| H51 | C29 | C30 | H52 | 22.1° | 60.0° |
| H51 | C29 | C30 | H53 | 141.5° | 180.0° |
| H52 | C30 | C31 | H54 | 86.8° | 180.0° |
| H52 | C30 | C31 | H55 | 33.0° | 60.0° |
| H53 | C30 | C31 | H54 | 153.8° | 60.0° |
| H53 | C30 | C31 | H55 | 86.4° | 180.0° |
| H54 | C31 | C32 | H56 | 178.0° | 180.0° |
| H54 | C31 | C32 | H57 | 62.9° | 60.1° |
| H55 | C31 | C32 | H56 | 58.2° | 60.0° |
| H55 | C31 | C32 | H57 | 177.3° | 180.0° |
| H56 | C32 | C33 | H58 | 149.3° | NaN° |
| H56 | C32 | C33 | H59 | 91.2° | 60.0° |
| H57 | C32 | C33 | H58 | 30.2° | 60.0° |
| H57 | C32 | C33 | H59 | 149.8° | 180.0° |
| H58 | C33 | C34 | H60 | 170.6° | NaN° |
| H58 | C33 | C34 | H61 | 50.8° | 60.0° |
| H59 | C33 | C34 | H60 | 69.9° | 60.1° |
| H59 | C33 | C34 | H61 | 170.3° | 180.0° |
| H60 | C34 | C35 | H62 | 144.1° | 180.0° |
| H60 | C34 | C35 | H63 | 24.7° | 60.0° |
| H61 | C34 | C35 | H62 | 96.1° | 60.0° |
| H61 | C34 | C35 | H63 | 144.6° | 180.0° |
| H62 | C35 | C36 | H64 | 47.5° | 180.0° |
| H62 | C35 | C36 | H65 | 72.4° | 60.0° |
| H63 | C35 | C36 | H64 | 71.9° | 60.0° |
| H63 | C35 | C36 | H65 | 168.2° | 180.0° |
| H64 | C36 | C37 | H66 | 157.0° | 180.0° |
| H64 | C36 | C37 | H67 | 37.9° | 59.9° |
| H65 | C36 | C37 | H66 | 83.1° | 60.0° |
| H65 | C36 | C37 | H67 | 157.8° | 180.0° |
| H66 | C37 | C38 | H68 | 170.0° | 179.9° |
| H66 | C37 | C38 | H69 | 69.9° | 60.0° |
| H67 | C37 | C38 | H68 | 50.9° | 59.9° |
| H67 | C37 | C38 | H69 | 171.0° | 180.0° |
| H68 | C38 | C39 | H70 | 60.1° | 60.0° |
| H68 | C38 | C39 | H71 | 179.9° | 180.0° |
| H68 | C38 | C39 | H72 | 59.9° | 60.0° |
| H69 | C38 | C39 | H70 | 60.0° | 60.0° |
| H69 | C38 | C39 | H71 | 60.0° | 60.0° |
| H69 | C38 | C39 | H72 | 180.0° | 180.0° |
| H70 | C39 | H71 | H72 | 120.0° | 120.0° |
| H73 | N12 | C27 | N2 | 165.2° | 0.0° |
