PRD_002346
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C7 | sing | 1.47Å | 1.42Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| N3 | C11 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | C10 | sing | 1.34Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C8 | doub | 1.30Å | 1.32Å | |
| N2 | C9 | sing | 1.36Å | 1.35Å | |
| C8 | N4 | sing | 1.36Å | 1.36Å | |
| BR1 | C12 | sing | 1.89Å | 1.89Å | |
| C10 | C9 | sing | 1.47Å | 1.39Å | Aromatic |
| C10 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C16 | sing | 1.35Å | 1.38Å | |
| C14 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C15 | C16 | sing | 1.42Å | 1.44Å | |
| C15 | S1 | sing | 1.75Å | 1.72Å | Aromatic |
| C16 | O2 | doub | 1.22Å | 1.21Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N5 | C17 | sing | 1.47Å | 1.46Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | C22 | sing | 1.51Å | 1.53Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | N6 | sing | 1.46Å | 1.46Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| N6 | C21 | sing | 1.37Å | 1.47Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| C21 | N7 | sing | 1.33Å | 1.44Å | |
| C21 | N8 | doub | 1.33Å | 1.29Å | |
| N7 | H26 | sing | 0.97Å | 1.00Å | |
| N7 | H27 | sing | 0.97Å | 1.00Å | |
| N8 | H28 | sing | 0.97Å | 1.00Å | |
| N8 | H29 | sing | 0.97Å | 1.00Å | |
| C22 | O3 | doub | 1.21Å | 1.23Å | |
| N9 | C23 | sing | 1.47Å | 1.45Å | |
| N9 | H30 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C28 | sing | 1.51Å | 1.52Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | N10 | sing | 1.46Å | 1.45Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| N10 | C27 | sing | 1.37Å | 1.37Å | |
| N10 | H38 | sing | 0.97Å | 1.00Å | |
| C27 | N11 | sing | 1.33Å | 1.42Å | |
| C27 | N12 | doub | 1.33Å | 1.29Å | |
| N11 | H39 | sing | 0.97Å | 1.00Å | |
| N11 | H40 | sing | 0.97Å | 1.00Å | |
| N12 | H41 | sing | 0.97Å | 1.00Å | |
| N12 | H42 | sing | 0.97Å | 1.00Å | |
| C28 | O4 | doub | 1.21Å | 1.22Å | |
| N13 | C29 | sing | 1.47Å | 1.46Å | |
| N13 | H43 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | C34 | sing | 1.51Å | 1.54Å | |
| C29 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C30 | H45 | sing | 1.09Å | 1.10Å | |
| C30 | H46 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.50Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C31 | H48 | sing | 1.09Å | 1.10Å | |
| C32 | N14 | sing | 1.46Å | 1.45Å | |
| C32 | H49 | sing | 1.09Å | 1.10Å | |
| C32 | H50 | sing | 1.09Å | 1.10Å | |
| N14 | C33 | sing | 1.37Å | 1.36Å | |
| N14 | H51 | sing | 0.97Å | 1.00Å | |
| C33 | N15 | sing | 1.33Å | 1.46Å | |
| C33 | N16 | doub | 1.33Å | 1.29Å | |
| N15 | H52 | sing | 0.97Å | 1.00Å | |
| N15 | H53 | sing | 0.97Å | 1.00Å | |
| N16 | H54 | sing | 0.97Å | 1.00Å | |
| N16 | H55 | sing | 0.97Å | 1.00Å | |
| C34 | O5 | doub | 1.21Å | 1.23Å | |
| N17 | C35 | sing | 1.47Å | 1.46Å | |
| N17 | H56 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C35 | C40 | sing | 1.51Å | 1.53Å | |
| C35 | H57 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C36 | H58 | sing | 1.09Å | 1.10Å | |
| C36 | H59 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| C37 | H60 | sing | 1.09Å | 1.10Å | |
| C37 | H61 | sing | 1.09Å | 1.10Å | |
| C38 | N18 | sing | 1.47Å | 1.46Å | |
| C38 | H62 | sing | 1.09Å | 1.10Å | |
| C38 | H63 | sing | 1.09Å | 1.10Å | |
| N18 | C39 | sing | 1.37Å | 1.44Å | |
| N18 | H64 | sing | 0.97Å | 1.00Å | |
| C39 | N19 | sing | 1.33Å | 1.42Å | |
| C39 | N20 | doub | 1.33Å | 1.31Å | |
| N19 | H65 | sing | 0.97Å | 1.00Å | |
| N19 | H66 | sing | 0.97Å | 1.00Å | |
| N20 | H67 | sing | 0.97Å | 1.00Å | |
| N20 | H68 | sing | 0.97Å | 1.00Å | |
| C40 | O6 | doub | 1.21Å | 1.23Å | |
| N21 | C41 | sing | 1.47Å | 1.45Å | |
| N21 | H69 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.53Å | 1.51Å | |
| C41 | C46 | sing | 1.51Å | 1.53Å | |
| C41 | H70 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.53Å | 1.50Å | |
| C42 | H71 | sing | 1.09Å | 1.10Å | |
| C42 | H72 | sing | 1.09Å | 1.10Å | |
| C43 | C44 | sing | 1.53Å | 1.49Å | |
| C43 | H73 | sing | 1.09Å | 1.10Å | |
| C43 | H74 | sing | 1.09Å | 1.10Å | |
| C44 | N22 | sing | 1.46Å | 1.45Å | |
| C44 | H75 | sing | 1.09Å | 1.10Å | |
| C44 | H76 | sing | 1.09Å | 1.10Å | |
| N22 | C45 | sing | 1.37Å | 1.34Å | |
| N22 | H77 | sing | 0.97Å | 1.00Å | |
| C45 | N23 | sing | 1.33Å | 1.27Å | |
| C45 | N24 | doub | 1.33Å | 1.41Å | |
| N23 | H78 | sing | 0.97Å | 1.00Å | |
| N23 | H79 | sing | 0.97Å | 1.00Å | |
| N24 | H80 | sing | 0.97Å | 1.00Å | |
| N24 | H81 | sing | 0.97Å | 1.00Å | |
| C46 | O7 | doub | 1.21Å | 1.23Å | |
| N25 | C47 | sing | 1.47Å | 1.45Å | |
| N25 | H82 | sing | 0.97Å | 1.00Å | |
| C47 | C48 | sing | 1.53Å | 1.54Å | |
| C47 | C52 | sing | 1.51Å | 1.53Å | |
| C47 | H83 | sing | 1.09Å | 1.10Å | |
| C48 | C49 | sing | 1.53Å | 1.53Å | |
| C48 | H84 | sing | 1.09Å | 1.10Å | |
| C48 | H85 | sing | 1.09Å | 1.10Å | |
| C49 | C50 | sing | 1.53Å | 1.53Å | |
| C49 | H86 | sing | 1.09Å | 1.10Å | |
| C49 | H87 | sing | 1.09Å | 1.10Å | |
| C50 | N26 | sing | 1.47Å | 1.46Å | |
| C50 | H88 | sing | 1.09Å | 1.10Å | |
| C50 | H89 | sing | 1.09Å | 1.10Å | |
| N26 | C51 | sing | 1.37Å | 1.45Å | |
| N26 | H90 | sing | 0.97Å | 1.00Å | |
| C51 | N27 | sing | 1.33Å | 1.42Å | |
| C51 | N28 | doub | 1.33Å | 1.31Å | |
| N27 | H91 | sing | 0.97Å | 1.00Å | |
| N27 | H92 | sing | 0.97Å | 1.00Å | |
| N28 | H93 | sing | 0.97Å | 1.00Å | |
| N28 | H94 | sing | 0.97Å | 1.00Å | |
| C52 | O8 | doub | 1.21Å | 1.23Å | |
| N29 | C53 | sing | 1.47Å | 1.46Å | |
| N29 | H95 | sing | 0.97Å | 1.00Å | |
| C53 | C54 | sing | 1.51Å | 1.53Å | |
| C53 | C55 | sing | 1.53Å | 1.53Å | |
| C53 | H96 | sing | 1.09Å | 1.10Å | |
| C54 | O9 | doub | 1.21Å | 1.24Å | |
| C55 | C56 | sing | 1.53Å | 1.53Å | |
| C55 | H97 | sing | 1.09Å | 1.10Å | |
| C55 | H98 | sing | 1.09Å | 1.10Å | |
| C56 | C57 | sing | 1.53Å | 1.53Å | |
| C56 | H99 | sing | 1.09Å | 1.10Å | |
| C56 | H100 | sing | 1.09Å | 1.10Å | |
| C57 | C58 | sing | 1.53Å | 1.52Å | |
| C57 | H101 | sing | 1.09Å | 1.10Å | |
| C57 | H102 | sing | 1.09Å | 1.10Å | |
| C58 | N30 | sing | 1.47Å | 1.48Å | |
| C58 | H103 | sing | 1.09Å | 1.10Å | |
| C58 | H104 | sing | 1.09Å | 1.10Å | |
| N30 | H105 | sing | 1.01Å | 1.00Å | |
| N30 | H106 | sing | 1.01Å | 1.00Å | |
| N31 | H107 | sing | 0.97Å | 1.00Å | |
| N31 | H108 | sing | 0.97Å | 1.00Å | |
| C1 | N5 | sing | 1.35Å | 1.35Å | |
| C22 | N9 | sing | 1.35Å | 1.34Å | |
| C28 | N13 | sing | 1.35Å | 1.34Å | |
| C34 | N17 | sing | 1.35Å | 1.33Å | |
| C40 | N21 | sing | 1.35Å | 1.33Å | |
| C46 | N25 | sing | 1.35Å | 1.34Å | |
| C52 | N29 | sing | 1.35Å | 1.35Å | |
| C54 | N31 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.5° | 120.0° |
| O1 | C1 | N5 | 123.2° | 120.0° |
| C1 | C2 | C3 | 113.8° | 109.4° |
| C1 | C2 | H1 | 108.4° | 109.5° |
| C1 | C2 | H2 | 108.4° | 109.5° |
| C2 | C1 | N5 | 115.3° | 120.0° |
| C2 | C3 | C4 | 113.3° | 109.4° |
| C3 | C2 | H1 | 108.4° | 109.4° |
| C3 | C2 | H2 | 108.4° | 109.4° |
| C2 | C3 | H3 | 108.5° | 109.5° |
| C2 | C3 | H4 | 108.5° | 109.5° |
| C3 | C4 | C5 | 113.6° | 109.4° |
| C4 | C3 | H3 | 108.5° | 109.5° |
| C4 | C3 | H4 | 108.5° | 109.5° |
| C3 | C4 | H5 | 108.5° | 109.5° |
| C3 | C4 | H6 | 108.4° | 109.4° |
| C4 | C5 | C6 | 113.5° | 109.4° |
| C5 | C4 | H5 | 108.4° | 109.5° |
| C5 | C4 | H6 | 108.4° | 109.5° |
| C4 | C5 | H7 | 108.5° | 109.5° |
| C4 | C5 | H8 | 108.4° | 109.5° |
| C5 | C6 | N1 | 112.0° | 109.4° |
| C6 | C5 | H7 | 108.5° | 109.5° |
| C6 | C5 | H8 | 108.5° | 109.5° |
| C5 | C6 | H9 | 108.8° | 109.5° |
| C5 | C6 | H10 | 108.8° | 109.5° |
| C6 | N1 | C7 | 112.6° | 111.0° |
| N1 | C6 | H9 | 108.8° | 109.5° |
| N1 | C6 | H10 | 108.8° | 109.5° |
| C6 | N1 | H11 | 108.7° | 111.0° |
| N1 | C7 | C8 | 111.6° | 109.5° |
| C7 | N1 | H11 | 108.7° | 111.0° |
| N1 | C7 | H12 | 109.0° | 109.5° |
| N1 | C7 | H13 | 108.9° | 109.5° |
| C7 | C8 | N2 | 117.2° | 119.0° |
| C7 | C8 | N4 | 117.9° | 119.1° |
| C8 | C7 | H12 | 108.9° | 109.4° |
| C8 | C7 | H13 | 108.9° | 109.4° |
| C11 | N3 | C10 | 117.4° | 122.2° |
| N3 | C11 | C12 | 122.4° | 121.2° |
| N3 | C11 | H14 | 118.8° | 119.4° |
| N3 | C10 | C9 | 125.2° | 127.8° |
| N3 | C10 | C14 | 122.7° | 119.5° |
| C11 | C12 | BR1 | 120.3° | 120.4° |
| C11 | C12 | C13 | 120.6° | 119.2° |
| C12 | C11 | H14 | 118.8° | 119.4° |
| C8 | N2 | C9 | 114.6° | 121.8° |
| N2 | C8 | N4 | 123.6° | 122.0° |
| N2 | C9 | C10 | 120.2° | 128.2° |
| N2 | C9 | C15 | 127.2° | 118.8° |
| C8 | N4 | C16 | 123.0° | 120.0° |
| C8 | N4 | H16 | 118.5° | 120.0° |
| BR1 | C12 | C13 | 119.1° | 120.4° |
| C9 | C10 | C14 | 112.1° | 112.6° |
| C10 | C9 | C15 | 112.6° | 113.0° |
| C10 | C14 | C13 | 119.5° | 119.3° |
| C10 | C14 | S1 | 112.1° | 110.6° |
| C12 | C13 | C14 | 117.4° | 118.7° |
| C12 | C13 | H15 | 121.3° | 120.7° |
| C9 | C15 | C16 | 116.1° | 118.7° |
| C9 | C15 | S1 | 112.6° | 111.0° |
| N4 | C16 | C15 | 115.3° | 118.7° |
| N4 | C16 | O2 | 120.1° | 120.6° |
| C16 | N4 | H16 | 118.5° | 120.0° |
| C13 | C14 | S1 | 128.4° | 130.1° |
| C14 | C13 | H15 | 121.3° | 120.7° |
| C14 | S1 | C15 | 90.6° | 92.8° |
| C16 | C15 | S1 | 131.2° | 130.3° |
| C15 | C16 | O2 | 124.5° | 120.7° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| C17 | N5 | H17 | 118.0° | 119.9° |
| N5 | C17 | C18 | 110.4° | 109.5° |
| N5 | C17 | C22 | 112.3° | 109.5° |
| N5 | C17 | H18 | 109.0° | 109.5° |
| C17 | N5 | C1 | 124.0° | 120.0° |
| H17 | N5 | C1 | 118.0° | 120.1° |
| C18 | C17 | C22 | 108.9° | 109.5° |
| C18 | C17 | H18 | 108.0° | 109.5° |
| C17 | C18 | C19 | 114.4° | 109.5° |
| C17 | C18 | H19 | 108.2° | 109.4° |
| C17 | C18 | H20 | 108.2° | 109.5° |
| C22 | C17 | H18 | 108.1° | 109.5° |
| C17 | C22 | O3 | 119.9° | 120.0° |
| C17 | C22 | N9 | 116.9° | 120.0° |
| C19 | C18 | H19 | 108.2° | 109.5° |
| C19 | C18 | H20 | 108.2° | 109.5° |
| C18 | C19 | C20 | 112.4° | 109.5° |
| C18 | C19 | H21 | 108.7° | 109.5° |
| C18 | C19 | H22 | 108.7° | 109.4° |
| H19 | C18 | H20 | 109.4° | 109.5° |
| C20 | C19 | H21 | 108.7° | 109.5° |
| C20 | C19 | H22 | 108.7° | 109.5° |
| C19 | C20 | N6 | 113.0° | 109.5° |
| C19 | C20 | H23 | 108.6° | 109.4° |
| C19 | C20 | H24 | 108.6° | 109.4° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| N6 | C20 | H23 | 108.6° | 109.5° |
| N6 | C20 | H24 | 108.6° | 109.5° |
| C20 | N6 | C21 | 118.5° | 120.0° |
| C20 | N6 | H25 | 120.8° | 120.0° |
| H23 | C20 | H24 | 109.5° | 109.5° |
| C21 | N6 | H25 | 120.7° | 120.0° |
| N6 | C21 | N7 | 115.7° | 120.0° |
| N6 | C21 | N8 | 119.1° | 120.0° |
| N7 | C21 | N8 | 125.1° | 120.0° |
| C21 | N7 | H26 | 120.0° | 120.0° |
| C21 | N7 | H27 | 120.0° | 120.0° |
| C21 | N8 | H28 | 120.0° | 120.0° |
| C21 | N8 | H29 | 120.0° | 120.0° |
| H26 | N7 | H27 | 120.0° | 119.9° |
| H28 | N8 | H29 | 120.0° | 119.9° |
| O3 | C22 | N9 | 123.2° | 120.0° |
| C23 | N9 | H30 | 119.1° | 119.9° |
| N9 | C23 | C24 | 111.5° | 109.4° |
| N9 | C23 | C28 | 111.6° | 109.5° |
| N9 | C23 | H31 | 108.7° | 109.5° |
| C23 | N9 | C22 | 121.9° | 120.0° |
| H30 | N9 | C22 | 119.0° | 120.0° |
| C24 | C23 | C28 | 109.2° | 109.5° |
| C24 | C23 | H31 | 107.8° | 109.4° |
| C23 | C24 | C25 | 112.8° | 109.5° |
| C23 | C24 | H32 | 108.6° | 109.5° |
| C23 | C24 | H33 | 108.7° | 109.5° |
| C28 | C23 | H31 | 107.8° | 109.5° |
| C23 | C28 | O4 | 120.3° | 120.0° |
| C23 | C28 | N13 | 116.9° | 120.0° |
| C25 | C24 | H32 | 108.6° | 109.5° |
| C25 | C24 | H33 | 108.6° | 109.4° |
| C24 | C25 | C26 | 111.9° | 109.5° |
| C24 | C25 | H34 | 108.9° | 109.5° |
| C24 | C25 | H35 | 108.8° | 109.4° |
| H32 | C24 | H33 | 109.5° | 109.4° |
| C26 | C25 | H34 | 108.9° | 109.5° |
| C26 | C25 | H35 | 108.9° | 109.5° |
| C25 | C26 | N10 | 112.2° | 109.5° |
| C25 | C26 | H36 | 108.8° | 109.5° |
| C25 | C26 | H37 | 108.8° | 109.4° |
| H34 | C25 | H35 | 109.5° | 109.4° |
| N10 | C26 | H36 | 108.8° | 109.5° |
| N10 | C26 | H37 | 108.8° | 109.5° |
| C26 | N10 | C27 | 117.8° | 120.0° |
| C26 | N10 | H38 | 121.1° | 120.0° |
| H36 | C26 | H37 | 109.5° | 109.4° |
| C27 | N10 | H38 | 121.1° | 120.0° |
| N10 | C27 | N11 | 116.0° | 120.0° |
| N10 | C27 | N12 | 116.5° | 120.0° |
| N11 | C27 | N12 | 127.5° | 120.0° |
| C27 | N11 | H39 | 120.0° | 120.0° |
| C27 | N11 | H40 | 120.0° | 120.1° |
| C27 | N12 | H41 | 120.0° | 120.0° |
| C27 | N12 | H42 | 120.0° | 120.0° |
| H39 | N11 | H40 | 120.0° | 120.0° |
| H41 | N12 | H42 | 120.0° | 120.0° |
| O4 | C28 | N13 | 122.8° | 120.0° |
| C29 | N13 | H43 | 119.5° | 120.0° |
| N13 | C29 | C30 | 111.1° | 109.5° |
| N13 | C29 | C34 | 113.1° | 109.4° |
| N13 | C29 | H44 | 107.9° | 109.5° |
| C29 | N13 | C28 | 121.0° | 120.0° |
| H43 | N13 | C28 | 119.5° | 120.0° |
| C30 | C29 | C34 | 110.4° | 109.5° |
| C30 | C29 | H44 | 107.1° | 109.5° |
| C29 | C30 | C31 | 112.2° | 109.4° |
| C29 | C30 | H45 | 108.7° | 109.5° |
| C29 | C30 | H46 | 108.8° | 109.5° |
| C34 | C29 | H44 | 107.0° | 109.5° |
| C29 | C34 | O5 | 120.6° | 120.0° |
| C29 | C34 | N17 | 116.6° | 120.0° |
| C31 | C30 | H45 | 108.8° | 109.5° |
| C31 | C30 | H46 | 108.8° | 109.5° |
| C30 | C31 | C32 | 111.4° | 109.5° |
| C30 | C31 | H47 | 109.0° | 109.5° |
| C30 | C31 | H48 | 109.0° | 109.4° |
| H45 | C30 | H46 | 109.5° | 109.5° |
| C32 | C31 | H47 | 109.0° | 109.5° |
| C32 | C31 | H48 | 109.0° | 109.5° |
| C31 | C32 | N14 | 111.1° | 109.5° |
| C31 | C32 | H49 | 109.1° | 109.5° |
| C31 | C32 | H50 | 109.1° | 109.5° |
| H47 | C31 | H48 | 109.5° | 109.4° |
| N14 | C32 | H49 | 109.0° | 109.5° |
| N14 | C32 | H50 | 109.1° | 109.4° |
| C32 | N14 | C33 | 121.6° | 120.0° |
| C32 | N14 | H51 | 119.2° | 120.0° |
| H49 | C32 | H50 | 109.4° | 109.5° |
| C33 | N14 | H51 | 119.2° | 120.0° |
| N14 | C33 | N15 | 112.3° | 120.0° |
| N14 | C33 | N16 | 116.4° | 120.0° |
| N15 | C33 | N16 | 131.3° | 120.0° |
| C33 | N15 | H52 | 120.0° | 120.0° |
| C33 | N15 | H53 | 120.0° | 119.9° |
| C33 | N16 | H54 | 120.0° | 120.0° |
| C33 | N16 | H55 | 120.0° | 120.0° |
| H52 | N15 | H53 | 120.0° | 120.1° |
| H54 | N16 | H55 | 120.0° | 120.0° |
| O5 | C34 | N17 | 122.8° | 120.0° |
| C35 | N17 | H56 | 119.2° | 120.0° |
| N17 | C35 | C36 | 110.7° | 109.4° |
| N17 | C35 | C40 | 111.9° | 109.5° |
| N17 | C35 | H57 | 108.2° | 109.5° |
| C35 | N17 | C34 | 121.5° | 120.0° |
| H56 | N17 | C34 | 119.3° | 120.0° |
| C36 | C35 | C40 | 111.4° | 109.5° |
| C36 | C35 | H57 | 107.3° | 109.5° |
| C35 | C36 | C37 | 111.7° | 109.5° |
| C35 | C36 | H58 | 108.9° | 109.4° |
| C35 | C36 | H59 | 108.9° | 109.5° |
| C40 | C35 | H57 | 107.2° | 109.5° |
| C35 | C40 | O6 | 120.7° | 120.0° |
| C35 | C40 | N21 | 116.5° | 120.0° |
| C37 | C36 | H58 | 108.9° | 109.5° |
| C37 | C36 | H59 | 108.9° | 109.5° |
| C36 | C37 | C38 | 111.6° | 109.5° |
| C36 | C37 | H60 | 108.9° | 109.4° |
| C36 | C37 | H61 | 108.9° | 109.5° |
| H58 | C36 | H59 | 109.4° | 109.4° |
| C38 | C37 | H60 | 108.9° | 109.5° |
| C38 | C37 | H61 | 108.9° | 109.5° |
| C37 | C38 | N18 | 111.8° | 109.4° |
| C37 | C38 | H62 | 108.9° | 109.5° |
| C37 | C38 | H63 | 108.9° | 109.5° |
| H60 | C37 | H61 | 109.4° | 109.5° |
| N18 | C38 | H62 | 108.9° | 109.5° |
| N18 | C38 | H63 | 108.9° | 109.4° |
| C38 | N18 | C39 | 120.0° | 120.0° |
| C38 | N18 | H64 | 120.0° | 120.0° |
| H62 | C38 | H63 | 109.5° | 109.5° |
| C39 | N18 | H64 | 120.0° | 120.0° |
| N18 | C39 | N19 | 114.6° | 120.0° |
| N18 | C39 | N20 | 119.3° | 120.0° |
| N19 | C39 | N20 | 126.1° | 120.1° |
| C39 | N19 | H65 | 120.0° | 120.1° |
| C39 | N19 | H66 | 120.0° | 120.0° |
| C39 | N20 | H67 | 120.0° | 120.0° |
| C39 | N20 | H68 | 120.0° | 120.0° |
| H65 | N19 | H66 | 120.0° | 120.0° |
| H67 | N20 | H68 | 120.0° | 120.0° |
| O6 | C40 | N21 | 122.8° | 120.0° |
| C41 | N21 | H69 | 119.6° | 120.0° |
| N21 | C41 | C42 | 110.5° | 109.5° |
| N21 | C41 | C46 | 112.8° | 109.4° |
| N21 | C41 | H70 | 108.6° | 109.4° |
| C41 | N21 | C40 | 120.8° | 120.0° |
| H69 | N21 | C40 | 119.6° | 120.0° |
| C42 | C41 | C46 | 109.3° | 109.5° |
| C42 | C41 | H70 | 107.9° | 109.5° |
| C41 | C42 | C43 | 111.1° | 109.5° |
| C41 | C42 | H71 | 109.1° | 109.5° |
| C41 | C42 | H72 | 109.1° | 109.5° |
| C46 | C41 | H70 | 107.6° | 109.5° |
| C41 | C46 | O7 | 120.9° | 120.0° |
| C41 | C46 | N25 | 115.8° | 120.0° |
| C43 | C42 | H71 | 109.0° | 109.4° |
| C43 | C42 | H72 | 109.1° | 109.5° |
| C42 | C43 | C44 | 110.7° | 109.5° |
| C42 | C43 | H73 | 109.2° | 109.4° |
| C42 | C43 | H74 | 109.2° | 109.4° |
| H71 | C42 | H72 | 109.5° | 109.4° |
| C44 | C43 | H73 | 109.2° | 109.5° |
| C44 | C43 | H74 | 109.2° | 109.5° |
| C43 | C44 | N22 | 110.9° | 109.5° |
| C43 | C44 | H75 | 109.1° | 109.4° |
| C43 | C44 | H76 | 109.1° | 109.4° |
| H73 | C43 | H74 | 109.5° | 109.5° |
| N22 | C44 | H75 | 109.1° | 109.5° |
| N22 | C44 | H76 | 109.1° | 109.5° |
| C44 | N22 | C45 | 119.7° | 120.0° |
| C44 | N22 | H77 | 120.1° | 120.0° |
| H75 | C44 | H76 | 109.4° | 109.5° |
| C45 | N22 | H77 | 120.1° | 120.0° |
| N22 | C45 | N23 | 116.6° | 120.0° |
| N22 | C45 | N24 | 114.5° | 120.0° |
| N23 | C45 | N24 | 128.9° | 120.0° |
| C45 | N23 | H78 | 120.0° | 120.0° |
| C45 | N23 | H79 | 120.0° | 120.0° |
| C45 | N24 | H80 | 120.0° | 120.0° |
| C45 | N24 | H81 | 120.0° | 120.0° |
| H78 | N23 | H79 | 120.0° | 120.0° |
| H80 | N24 | H81 | 120.0° | 120.0° |
| O7 | C46 | N25 | 123.2° | 120.0° |
| C47 | N25 | H82 | 118.9° | 120.0° |
| N25 | C47 | C48 | 110.4° | 109.4° |
| N25 | C47 | C52 | 111.6° | 109.5° |
| N25 | C47 | H83 | 107.9° | 109.5° |
| C47 | N25 | C46 | 122.3° | 120.0° |
| H82 | N25 | C46 | 118.8° | 120.0° |
| C48 | C47 | C52 | 112.9° | 109.5° |
| C48 | C47 | H83 | 106.9° | 109.5° |
| C47 | C48 | C49 | 115.6° | 109.5° |
| C47 | C48 | H84 | 107.9° | 109.5° |
| C47 | C48 | H85 | 107.9° | 109.4° |
| C52 | C47 | H83 | 107.0° | 109.5° |
| C47 | C52 | O8 | 119.7° | 120.0° |
| C47 | C52 | N29 | 117.2° | 120.0° |
| C49 | C48 | H84 | 107.9° | 109.5° |
| C49 | C48 | H85 | 107.9° | 109.5° |
| C48 | C49 | C50 | 112.0° | 109.5° |
| C48 | C49 | H86 | 108.8° | 109.4° |
| C48 | C49 | H87 | 108.8° | 109.5° |
| H84 | C48 | H85 | 109.5° | 109.5° |
| C50 | C49 | H86 | 108.8° | 109.5° |
| C50 | C49 | H87 | 108.9° | 109.5° |
| C49 | C50 | N26 | 112.9° | 109.5° |
| C49 | C50 | H88 | 108.6° | 109.5° |
| C49 | C50 | H89 | 108.6° | 109.5° |
| H86 | C49 | H87 | 109.5° | 109.4° |
| N26 | C50 | H88 | 108.6° | 109.4° |
| N26 | C50 | H89 | 108.6° | 109.5° |
| C50 | N26 | C51 | 121.9° | 120.0° |
| C50 | N26 | H90 | 119.0° | 120.0° |
| H88 | C50 | H89 | 109.4° | 109.4° |
| C51 | N26 | H90 | 119.1° | 120.0° |
| N26 | C51 | N27 | 114.6° | 120.0° |
| N26 | C51 | N28 | 119.4° | 120.0° |
| N27 | C51 | N28 | 126.0° | 120.0° |
| C51 | N27 | H91 | 120.0° | 120.0° |
| C51 | N27 | H92 | 120.0° | 120.0° |
| C51 | N28 | H93 | 120.0° | 120.0° |
| C51 | N28 | H94 | 120.0° | 120.0° |
| H91 | N27 | H92 | 120.0° | 120.1° |
| H93 | N28 | H94 | 120.0° | 120.0° |
| O8 | C52 | N29 | 122.9° | 120.0° |
| C53 | N29 | H95 | 118.3° | 120.0° |
| N29 | C53 | C54 | 113.1° | 109.4° |
| N29 | C53 | C55 | 111.2° | 109.5° |
| N29 | C53 | H96 | 108.2° | 109.5° |
| C53 | N29 | C52 | 123.4° | 120.0° |
| H95 | N29 | C52 | 118.3° | 120.0° |
| C54 | C53 | C55 | 109.5° | 109.5° |
| C54 | C53 | H96 | 107.3° | 109.5° |
| C53 | C54 | O9 | 120.1° | 120.0° |
| C53 | C54 | N31 | 116.8° | 120.0° |
| C55 | C53 | H96 | 107.3° | 109.5° |
| C53 | C55 | C56 | 115.9° | 109.5° |
| C53 | C55 | H97 | 107.9° | 109.5° |
| C53 | C55 | H98 | 107.8° | 109.5° |
| O9 | C54 | N31 | 123.1° | 120.0° |
| C56 | C55 | H97 | 107.8° | 109.5° |
| C56 | C55 | H98 | 107.9° | 109.4° |
| C55 | C56 | C57 | 113.6° | 109.4° |
| C55 | C56 | H99 | 108.4° | 109.5° |
| C55 | C56 | H100 | 108.4° | 109.5° |
| H97 | C55 | H98 | 109.5° | 109.5° |
| C57 | C56 | H99 | 108.4° | 109.5° |
| C57 | C56 | H100 | 108.4° | 109.5° |
| C56 | C57 | C58 | 113.0° | 109.4° |
| C56 | C57 | H101 | 108.6° | 109.5° |
| C56 | C57 | H102 | 108.6° | 109.5° |
| H99 | C56 | H100 | 109.4° | 109.5° |
| C58 | C57 | H101 | 108.6° | 109.5° |
| C58 | C57 | H102 | 108.6° | 109.5° |
| C57 | C58 | N30 | 113.9° | 109.5° |
| C57 | C58 | H103 | 108.3° | 109.5° |
| C57 | C58 | H104 | 108.4° | 109.5° |
| H101 | C57 | H102 | 109.5° | 109.5° |
| N30 | C58 | H103 | 108.4° | 109.4° |
| N30 | C58 | H104 | 108.3° | 109.5° |
| C58 | N30 | H105 | 109.5° | 111.0° |
| C58 | N30 | H106 | 109.5° | 111.0° |
| H103 | C58 | H104 | 109.5° | 109.5° |
| H105 | N30 | H106 | 109.5° | 111.0° |
| H107 | N31 | H108 | 120.0° | 120.0° |
| H107 | N31 | C54 | 120.0° | 120.0° |
| H108 | N31 | C54 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N5 | 180.0° | 179.7° |
| O1 | C1 | C2 | C3 | 39.4° | 0.3° |
| O1 | C1 | C2 | H1 | 81.3° | 119.7° |
| O1 | C1 | C2 | H2 | 160.0° | 120.2° |
| O1 | C1 | N5 | C17 | 4.6° | 0.3° |
| O1 | C1 | N5 | H17 | 175.4° | 179.7° |
| C1 | C2 | C3 | H1 | 120.7° | 120.0° |
| C1 | C2 | C3 | H2 | 120.6° | 120.0° |
| C1 | C2 | C3 | C4 | 77.5° | 180.0° |
| C1 | C2 | H1 | H2 | 118.0° | 120.1° |
| C1 | C2 | C3 | H3 | 43.1° | 60.0° |
| C1 | C2 | C3 | H4 | 162.0° | 60.0° |
| C2 | C1 | N5 | C17 | 175.4° | 180.0° |
| C2 | C1 | N5 | H17 | 4.6° | 0.1° |
| C2 | C3 | C4 | H3 | 120.6° | 120.0° |
| C2 | C3 | C4 | H4 | 120.6° | 120.0° |
| C2 | C3 | C4 | C5 | 154.4° | 180.0° |
| C3 | C2 | H1 | H2 | 118.0° | 120.0° |
| C2 | C3 | H3 | H4 | 118.3° | 120.0° |
| C2 | C3 | C4 | H5 | 85.0° | 60.0° |
| C2 | C3 | C4 | H6 | 33.8° | 60.0° |
| C3 | C2 | C1 | N5 | 140.6° | 180.0° |
| C3 | C4 | C5 | H5 | 120.6° | 120.0° |
| C3 | C4 | C5 | H6 | 120.6° | 119.9° |
| C3 | C4 | C5 | C6 | 79.0° | NaN° |
| C4 | C3 | C2 | H1 | 161.9° | 60.0° |
| C4 | C3 | C2 | H2 | 43.2° | 60.0° |
| C4 | C3 | H3 | H4 | 118.2° | 120.0° |
| C3 | C4 | H5 | H6 | 118.1° | 120.0° |
| C3 | C4 | C5 | H7 | 160.4° | 60.0° |
| C3 | C4 | C5 | H8 | 41.6° | 60.0° |
| C4 | C5 | C6 | H7 | 120.6° | 120.0° |
| C4 | C5 | C6 | H8 | 120.6° | 120.0° |
| C4 | C5 | C6 | N1 | 176.8° | 180.0° |
| C5 | C4 | C3 | H3 | 33.8° | 60.0° |
| C5 | C4 | C3 | H4 | 85.0° | 60.0° |
| C5 | C4 | H5 | H6 | 118.1° | 120.1° |
| C4 | C5 | H7 | H8 | 118.2° | 120.0° |
| C4 | C5 | C6 | H9 | 56.4° | 60.0° |
| C4 | C5 | C6 | H10 | 62.9° | 60.0° |
| C5 | C6 | N1 | H9 | 120.4° | 120.0° |
| C5 | C6 | N1 | H10 | 120.4° | 120.0° |
| C5 | C6 | N1 | C7 | 137.2° | 180.0° |
| C6 | C5 | C4 | H5 | 41.6° | 60.0° |
| C6 | C5 | C4 | H6 | 160.4° | 60.1° |
| C6 | C5 | H7 | H8 | 118.2° | 120.0° |
| C5 | C6 | H9 | H10 | 118.9° | 120.0° |
| C5 | C6 | N1 | H11 | 102.3° | 56.1° |
| C6 | N1 | C7 | H11 | 120.5° | 124.0° |
| C6 | N1 | C7 | C8 | 148.1° | 180.0° |
| N1 | C6 | C5 | H7 | 62.6° | 60.0° |
| N1 | C6 | C5 | H8 | 56.2° | 60.0° |
| N1 | C6 | H9 | H10 | 118.8° | 120.1° |
| C6 | N1 | C7 | H12 | 91.6° | 60.0° |
| C6 | N1 | C7 | H13 | 27.8° | 60.0° |
| N1 | C7 | C8 | H12 | 120.3° | 120.0° |
| N1 | C7 | C8 | H13 | 120.3° | 120.0° |
| N1 | C7 | C8 | N2 | 100.3° | 0.3° |
| N1 | C7 | C8 | N4 | 92.6° | 180.0° |
| C7 | N1 | C6 | H9 | 16.9° | 60.0° |
| C7 | N1 | C6 | H10 | 102.4° | 60.0° |
| N1 | C7 | H12 | H13 | 119.1° | 120.0° |
| C7 | C8 | N2 | N4 | 166.3° | 179.7° |
| C7 | C8 | N2 | C9 | 162.1° | 180.0° |
| C7 | C8 | N4 | C16 | 161.1° | 179.7° |
| C8 | C7 | N1 | H11 | 27.6° | 56.0° |
| C8 | C7 | H12 | H13 | 119.0° | 119.9° |
| C7 | C8 | N4 | H16 | 18.9° | 0.1° |
| N3 | C11 | C12 | H14 | 180.0° | 179.9° |
| N3 | C11 | C12 | BR1 | 179.5° | 180.0° |
| C11 | N3 | C10 | C9 | 179.8° | 179.9° |
| C11 | N3 | C10 | C14 | 0.3° | 0.0° |
| N3 | C11 | C12 | C13 | 0.9° | 0.0° |
| C10 | N3 | C11 | C12 | 0.8° | 0.1° |
| N3 | C10 | C9 | N2 | 0.2° | 0.0° |
| N3 | C10 | C9 | C14 | 179.9° | 180.0° |
| N3 | C10 | C9 | C15 | 179.2° | 180.0° |
| N3 | C10 | C14 | C13 | 1.3° | 0.0° |
| N3 | C10 | C14 | S1 | 179.4° | 180.0° |
| C10 | N3 | C11 | H14 | 179.2° | 180.0° |
| C11 | C12 | BR1 | C13 | 178.6° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H15 | 179.8° | 179.9° |
| C8 | N2 | C9 | C10 | 179.8° | 179.9° |
| C8 | N2 | C9 | C15 | 1.0° | 0.1° |
| N2 | C8 | N4 | C16 | 5.1° | 0.6° |
| N2 | C8 | C7 | H12 | 20.0° | 119.8° |
| N2 | C8 | C7 | H13 | 139.3° | 120.3° |
| N2 | C8 | N4 | H16 | 174.9° | 179.8° |
| C9 | N2 | C8 | N4 | 4.2° | 0.2° |
| N2 | C9 | C10 | C15 | 179.0° | 180.0° |
| N2 | C9 | C10 | C14 | 179.7° | 180.0° |
| N2 | C9 | C15 | C16 | 1.4° | 0.0° |
| N2 | C9 | C15 | S1 | 179.5° | 180.0° |
| C8 | N4 | C16 | H16 | 180.0° | 179.6° |
| C8 | N4 | C16 | C15 | 2.2° | 0.6° |
| C8 | N4 | C16 | O2 | 176.2° | 179.7° |
| N4 | C8 | C7 | H12 | 147.1° | 60.0° |
| N4 | C8 | C7 | H13 | 27.8° | 60.0° |
| BR1 | C12 | C13 | C14 | 178.5° | 180.0° |
| BR1 | C12 | C11 | H14 | 0.5° | 0.1° |
| BR1 | C12 | C13 | H15 | 1.5° | 0.1° |
| C9 | C10 | C14 | C13 | 178.8° | 180.0° |
| C9 | C10 | C14 | S1 | 0.5° | 0.0° |
| C10 | C9 | C15 | C16 | 177.5° | 180.0° |
| C10 | C9 | C15 | S1 | 0.6° | 0.0° |
| C10 | C14 | C13 | C12 | 1.1° | 0.0° |
| C14 | C10 | C9 | C15 | 0.7° | 0.0° |
| C10 | C14 | C13 | S1 | 179.2° | 180.0° |
| C10 | C14 | S1 | C15 | 0.2° | 0.0° |
| C10 | C14 | C13 | H15 | 178.8° | 179.9° |
| C12 | C13 | C14 | H15 | 180.0° | 179.9° |
| C12 | C13 | C14 | S1 | 179.6° | 180.0° |
| C13 | C12 | C11 | H14 | 179.1° | 179.9° |
| C9 | C15 | C16 | N4 | 0.8° | 0.3° |
| C9 | C15 | S1 | C14 | 0.2° | 0.0° |
| C9 | C15 | C16 | S1 | 177.6° | 180.0° |
| C9 | C15 | C16 | O2 | 179.1° | 180.0° |
| N4 | C16 | C15 | O2 | 178.4° | 179.6° |
| N4 | C16 | C15 | S1 | 178.4° | 179.7° |
| C13 | C14 | S1 | C15 | 179.1° | 180.0° |
| C14 | S1 | C15 | C16 | 177.4° | 180.0° |
| S1 | C14 | C13 | H15 | 0.4° | 0.1° |
| C15 | C16 | N4 | H16 | 177.7° | 179.8° |
| S1 | C15 | C16 | O2 | 3.3° | 0.0° |
| O2 | C16 | N4 | H16 | 3.8° | 0.1° |
| H1 | C2 | C3 | H3 | 77.5° | 180.0° |
| H1 | C2 | C3 | H4 | 41.3° | 60.0° |
| H1 | C2 | C1 | N5 | 98.8° | 60.1° |
| H2 | C2 | C3 | H3 | 163.8° | 59.9° |
| H2 | C2 | C3 | H4 | 77.4° | 180.0° |
| H2 | C2 | C1 | N5 | 19.9° | 60.1° |
| H3 | C3 | C4 | H5 | 154.4° | 180.0° |
| H3 | C3 | C4 | H6 | 86.8° | 60.0° |
| H4 | C3 | C4 | H5 | 35.6° | 60.0° |
| H4 | C3 | C4 | H6 | 154.4° | 180.0° |
| H5 | C4 | C5 | H7 | 79.0° | 180.0° |
| H5 | C4 | C5 | H8 | 162.2° | 59.9° |
| H6 | C4 | C5 | H7 | 39.8° | 59.9° |
| H6 | C4 | C5 | H8 | 79.0° | 180.0° |
| H7 | C5 | C6 | H9 | 177.0° | 180.0° |
| H7 | C5 | C6 | H10 | 57.7° | 60.0° |
| H8 | C5 | C6 | H9 | 64.2° | 60.0° |
| H8 | C5 | C6 | H10 | 176.5° | 180.0° |
| H9 | C6 | N1 | H11 | 137.3° | 176.1° |
| H10 | C6 | N1 | H11 | 18.1° | 63.9° |
| H11 | N1 | C7 | H12 | 147.9° | 176.0° |
| H11 | N1 | C7 | H13 | 92.7° | 63.9° |
| C17 | N5 | H17 | C1 | 180.0° | 179.9° |
| N5 | C17 | C18 | C22 | 123.7° | 120.0° |
| N5 | C17 | C18 | H18 | 119.1° | 120.0° |
| N5 | C17 | C22 | H18 | 120.3° | 120.0° |
| N5 | C17 | C18 | C19 | 127.2° | 65.0° |
| N5 | C17 | C18 | H19 | 112.0° | 175.0° |
| N5 | C17 | C18 | H20 | 6.5° | 55.0° |
| N5 | C17 | C22 | O3 | 45.4° | 0.0° |
| N5 | C17 | C22 | N9 | 135.9° | 180.0° |
| H17 | N5 | C17 | C18 | 5.0° | 95.0° |
| H17 | N5 | C17 | C22 | 116.8° | 25.1° |
| H17 | N5 | C17 | H18 | 123.5° | 145.1° |
| C18 | C17 | C22 | H18 | 117.1° | 120.0° |
| C17 | C18 | C19 | H19 | 120.8° | 120.0° |
| C17 | C18 | C19 | H20 | 120.7° | 120.0° |
| C17 | C18 | H19 | H20 | 117.8° | 120.0° |
| C17 | C18 | C19 | C20 | 161.3° | 180.0° |
| C17 | C18 | C19 | H21 | 40.9° | 60.0° |
| C17 | C18 | C19 | H22 | 78.2° | 60.0° |
| C18 | C17 | C22 | O3 | 77.2° | 120.0° |
| C18 | C17 | N5 | C1 | 175.0° | 85.0° |
| C18 | C17 | C22 | N9 | 101.5° | 60.0° |
| C22 | C17 | C18 | C19 | 109.1° | 175.0° |
| C22 | C17 | C18 | H19 | 11.7° | 55.0° |
| C22 | C17 | C18 | H20 | 130.2° | 65.0° |
| C17 | C22 | O3 | N9 | 178.6° | 180.0° |
| C17 | C22 | N9 | C23 | 164.4° | 180.0° |
| C17 | C22 | N9 | H30 | 15.6° | 0.0° |
| C22 | C17 | N5 | C1 | 63.2° | 155.0° |
| H18 | C17 | C18 | C19 | 8.1° | 55.0° |
| H18 | C17 | C18 | H19 | 128.9° | 65.0° |
| H18 | C17 | C18 | H20 | 112.6° | 175.0° |
| H18 | C17 | C22 | O3 | 165.7° | 120.0° |
| H18 | C17 | N5 | C1 | 56.5° | 35.0° |
| H18 | C17 | C22 | N9 | 15.7° | 60.0° |
| C19 | C18 | H19 | H20 | 117.7° | 120.0° |
| C18 | C19 | C20 | H21 | 120.5° | 120.0° |
| C18 | C19 | C20 | H22 | 120.4° | 120.0° |
| C18 | C19 | H21 | H22 | 118.7° | 120.0° |
| C18 | C19 | C20 | N6 | 21.3° | 180.0° |
| C18 | C19 | C20 | H23 | 141.8° | 60.0° |
| C18 | C19 | C20 | H24 | 99.3° | 60.0° |
| H19 | C18 | C19 | C20 | 77.9° | 60.0° |
| H19 | C18 | C19 | H21 | 161.7° | 180.0° |
| H19 | C18 | C19 | H22 | 42.5° | 60.0° |
| H20 | C18 | C19 | C20 | 40.6° | 60.0° |
| H20 | C18 | C19 | H21 | 79.9° | 60.0° |
| H20 | C18 | C19 | H22 | 161.0° | 180.0° |
| C20 | C19 | H21 | H22 | 118.7° | 120.1° |
| C19 | C20 | N6 | H23 | 120.5° | 120.0° |
| C19 | C20 | N6 | H24 | 120.6° | 120.0° |
| C19 | C20 | H23 | H24 | 118.4° | 119.9° |
| C19 | C20 | N6 | C21 | 113.0° | 180.0° |
| C19 | C20 | N6 | H25 | 66.9° | 0.0° |
| H21 | C19 | C20 | N6 | 99.2° | 60.0° |
| H21 | C19 | C20 | H23 | 21.3° | 179.9° |
| H21 | C19 | C20 | H24 | 140.3° | 60.0° |
| H22 | C19 | C20 | N6 | 141.7° | 60.1° |
| H22 | C19 | C20 | H23 | 97.8° | 60.0° |
| H22 | C19 | C20 | H24 | 21.2° | 179.9° |
| N6 | C20 | H23 | H24 | 118.3° | 120.0° |
| C20 | N6 | C21 | H25 | 180.0° | 179.9° |
| C20 | N6 | C21 | N7 | 158.1° | 0.0° |
| C20 | N6 | C21 | N8 | 22.6° | 180.0° |
| H23 | C20 | N6 | C21 | 7.5° | 60.0° |
| H23 | C20 | N6 | H25 | 172.5° | 119.9° |
| H24 | C20 | N6 | C21 | 126.4° | 60.0° |
| H24 | C20 | N6 | H25 | 53.6° | 120.0° |
| N6 | C21 | N7 | N8 | 179.2° | 180.0° |
| N6 | C21 | N7 | H26 | 179.2° | 0.0° |
| N6 | C21 | N7 | H27 | 0.8° | 180.0° |
| N6 | C21 | N8 | H28 | 179.2° | 0.0° |
| N6 | C21 | N8 | H29 | 0.8° | 180.0° |
| H25 | N6 | C21 | N7 | 21.9° | 180.0° |
| H25 | N6 | C21 | N8 | 157.4° | 0.0° |
| C21 | N7 | H26 | H27 | 180.0° | 180.0° |
| N7 | C21 | N8 | H28 | 0.0° | 180.0° |
| N7 | C21 | N8 | H29 | 180.0° | 0.0° |
| N8 | C21 | N7 | H26 | 0.0° | 180.0° |
| N8 | C21 | N7 | H27 | 180.0° | 0.0° |
| C21 | N8 | H28 | H29 | 180.0° | 180.0° |
| O3 | C22 | N9 | C23 | 14.2° | 0.0° |
| O3 | C22 | N9 | H30 | 165.8° | 180.0° |
| C23 | N9 | H30 | C22 | 180.0° | 180.0° |
| N9 | C23 | C24 | C28 | 123.9° | 120.0° |
| N9 | C23 | C24 | H31 | 119.3° | 120.0° |
| N9 | C23 | C28 | H31 | 119.4° | 120.1° |
| N9 | C23 | C24 | C25 | 72.6° | 64.9° |
| N9 | C23 | C24 | H32 | 166.9° | 175.0° |
| N9 | C23 | C24 | H33 | 47.9° | 55.0° |
| N9 | C23 | C28 | O4 | 52.5° | 0.0° |
| N9 | C23 | C28 | N13 | 129.3° | 180.0° |
| H30 | N9 | C23 | C24 | 25.2° | 95.0° |
| H30 | N9 | C23 | C28 | 97.3° | 25.0° |
| H30 | N9 | C23 | H31 | 143.9° | 145.0° |
| C24 | C23 | C28 | H31 | 116.9° | 119.9° |
| C23 | C24 | C25 | H32 | 120.5° | 120.1° |
| C23 | C24 | C25 | H33 | 120.5° | 120.0° |
| C23 | C24 | H32 | H33 | 118.5° | 120.0° |
| C23 | C24 | C25 | C26 | 69.1° | 180.0° |
| C23 | C24 | C25 | H34 | 170.5° | 59.9° |
| C23 | C24 | C25 | H35 | 51.2° | 60.0° |
| C24 | C23 | C28 | O4 | 71.3° | 120.0° |
| C24 | C23 | N9 | C22 | 154.8° | 85.0° |
| C24 | C23 | C28 | N13 | 107.0° | 60.0° |
| C28 | C23 | C24 | C25 | 163.6° | 175.0° |
| C28 | C23 | C24 | H32 | 43.1° | 54.9° |
| C28 | C23 | C24 | H33 | 76.0° | 65.0° |
| C23 | C28 | O4 | N13 | 178.2° | 180.0° |
| C23 | C28 | N13 | C29 | 168.0° | 180.0° |
| C23 | C28 | N13 | H43 | 12.0° | 0.0° |
| C28 | C23 | N9 | C22 | 82.7° | 155.0° |
| H31 | C23 | C24 | C25 | 46.7° | 55.0° |
| H31 | C23 | C24 | H32 | 73.8° | 65.1° |
| H31 | C23 | C24 | H33 | 167.1° | 175.0° |
| H31 | C23 | C28 | O4 | 171.8° | 120.0° |
| H31 | C23 | N9 | C22 | 36.1° | 35.0° |
| H31 | C23 | C28 | N13 | 9.9° | 59.9° |
| C25 | C24 | H32 | H33 | 118.5° | 119.9° |
| C24 | C25 | C26 | H34 | 120.3° | 120.1° |
| C24 | C25 | C26 | H35 | 120.3° | 120.0° |
| C24 | C25 | H34 | H35 | 118.9° | 119.9° |
| C24 | C25 | C26 | N10 | 89.4° | 180.0° |
| C24 | C25 | C26 | H36 | 150.2° | 59.9° |
| C24 | C25 | C26 | H37 | 30.9° | 60.0° |
| H32 | C24 | C25 | C26 | 51.4° | 59.9° |
| H32 | C24 | C25 | H34 | 69.0° | 180.0° |
| H32 | C24 | C25 | H35 | 171.7° | 60.1° |
| H33 | C24 | C25 | C26 | 170.4° | 60.0° |
| H33 | C24 | C25 | H34 | 50.0° | 60.1° |
| H33 | C24 | C25 | H35 | 69.3° | 180.0° |
| C26 | C25 | H34 | H35 | 118.9° | 120.0° |
| C25 | C26 | N10 | H36 | 120.4° | 120.1° |
| C25 | C26 | N10 | H37 | 120.4° | 120.0° |
| C25 | C26 | H36 | H37 | 118.8° | 119.9° |
| C25 | C26 | N10 | C27 | 150.6° | 179.9° |
| C25 | C26 | N10 | H38 | 29.4° | 0.0° |
| H34 | C25 | C26 | N10 | 30.9° | 59.9° |
| H34 | C25 | C26 | H36 | 89.5° | 180.0° |
| H34 | C25 | C26 | H37 | 151.3° | 60.1° |
| H35 | C25 | C26 | N10 | 150.2° | 60.0° |
| H35 | C25 | C26 | H36 | 29.8° | 60.1° |
| H35 | C25 | C26 | H37 | 89.4° | 180.0° |
| N10 | C26 | H36 | H37 | 118.8° | 120.0° |
| C26 | N10 | C27 | H38 | 180.0° | 180.0° |
| C26 | N10 | C27 | N11 | 9.5° | 0.0° |
| C26 | N10 | C27 | N12 | 172.1° | 180.0° |
| H36 | C26 | N10 | C27 | 30.2° | 60.0° |
| H36 | C26 | N10 | H38 | 149.8° | 120.1° |
| H37 | C26 | N10 | C27 | 89.0° | 60.0° |
| H37 | C26 | N10 | H38 | 91.0° | 120.0° |
| N10 | C27 | N11 | N12 | 178.2° | 180.0° |
| N10 | C27 | N11 | H39 | 178.2° | 0.1° |
| N10 | C27 | N11 | H40 | 1.8° | 180.0° |
| N10 | C27 | N12 | H41 | 178.2° | 0.0° |
| N10 | C27 | N12 | H42 | 1.8° | 179.9° |
| H38 | N10 | C27 | N11 | 170.5° | 180.0° |
| H38 | N10 | C27 | N12 | 7.9° | 0.0° |
| C27 | N11 | H39 | H40 | 180.0° | 179.9° |
| N11 | C27 | N12 | H41 | 0.0° | 179.9° |
| N11 | C27 | N12 | H42 | 180.0° | 0.0° |
| N12 | C27 | N11 | H39 | 0.0° | 180.0° |
| N12 | C27 | N11 | H40 | 180.0° | 0.0° |
| C27 | N12 | H41 | H42 | 180.0° | 179.9° |
| O4 | C28 | N13 | C29 | 10.2° | 0.0° |
| O4 | C28 | N13 | H43 | 169.8° | 180.0° |
| C29 | N13 | H43 | C28 | 180.0° | 180.0° |
| N13 | C29 | C30 | C34 | 126.2° | 120.0° |
| N13 | C29 | C30 | H44 | 117.6° | 120.1° |
| N13 | C29 | C34 | H44 | 118.7° | 120.0° |
| N13 | C29 | C30 | C31 | 169.3° | 65.0° |
| N13 | C29 | C30 | H45 | 70.2° | 175.0° |
| N13 | C29 | C30 | H46 | 48.9° | 55.0° |
| N13 | C29 | C34 | O5 | 37.3° | 0.0° |
| N13 | C29 | C34 | N17 | 143.0° | 180.0° |
| H43 | N13 | C29 | C30 | 0.0° | 95.0° |
| H43 | N13 | C29 | C34 | 124.8° | 25.0° |
| H43 | N13 | C29 | H44 | 117.1° | 145.0° |
| C30 | C29 | C34 | H44 | 116.2° | 120.0° |
| C29 | C30 | C31 | H45 | 120.4° | 120.0° |
| C29 | C30 | C31 | H46 | 120.4° | 120.0° |
| C29 | C30 | H45 | H46 | 118.7° | 120.0° |
| C29 | C30 | C31 | C32 | 172.4° | 180.0° |
| C29 | C30 | C31 | H47 | 52.2° | 60.0° |
| C29 | C30 | C31 | H48 | 67.3° | 60.0° |
| C30 | C29 | C34 | O5 | 87.8° | 120.0° |
| C30 | C29 | N13 | C28 | 180.0° | 85.0° |
| C30 | C29 | C34 | N17 | 91.9° | 60.0° |
| C34 | C29 | C30 | C31 | 64.4° | 175.0° |
| C34 | C29 | C30 | H45 | 56.0° | 55.0° |
| C34 | C29 | C30 | H46 | 175.2° | 65.0° |
| C29 | C34 | O5 | N17 | 179.6° | 180.0° |
| C29 | C34 | N17 | C35 | 167.3° | 180.0° |
| C29 | C34 | N17 | H56 | 12.7° | 0.0° |
| C34 | C29 | N13 | C28 | 55.2° | 155.0° |
| H44 | C29 | C30 | C31 | 51.7° | 55.1° |
| H44 | C29 | C30 | H45 | 172.1° | 64.9° |
| H44 | C29 | C30 | H46 | 68.7° | 175.0° |
| H44 | C29 | C34 | O5 | 156.0° | 120.0° |
| H44 | C29 | N13 | C28 | 62.9° | 35.0° |
| H44 | C29 | C34 | N17 | 24.3° | 60.0° |
| C31 | C30 | H45 | H46 | 118.8° | 120.0° |
| C30 | C31 | C32 | H47 | 120.3° | 120.1° |
| C30 | C31 | C32 | H48 | 120.3° | 120.0° |
| C30 | C31 | H47 | H48 | 119.2° | 120.0° |
| C30 | C31 | C32 | N14 | 72.2° | 180.0° |
| C30 | C31 | C32 | H49 | 48.0° | 60.0° |
| C30 | C31 | C32 | H50 | 167.5° | 60.0° |
| H45 | C30 | C31 | C32 | 67.2° | 60.0° |
| H45 | C30 | C31 | H47 | 172.6° | 179.9° |
| H45 | C30 | C31 | H48 | 53.1° | 60.0° |
| H46 | C30 | C31 | C32 | 52.0° | 60.1° |
| H46 | C30 | C31 | H47 | 68.3° | 60.0° |
| H46 | C30 | C31 | H48 | 172.3° | 180.0° |
| C32 | C31 | H47 | H48 | 119.1° | 120.0° |
| C31 | C32 | N14 | H49 | 120.3° | 120.1° |
| C31 | C32 | N14 | H50 | 120.3° | 120.0° |
| C31 | C32 | H49 | H50 | 119.3° | 120.0° |
| C31 | C32 | N14 | C33 | 85.7° | 179.9° |
| C31 | C32 | N14 | H51 | 94.3° | 0.0° |
| H47 | C31 | C32 | N14 | 167.5° | 59.9° |
| H47 | C31 | C32 | H49 | 72.3° | 180.0° |
| H47 | C31 | C32 | H50 | 47.2° | 60.0° |
| H48 | C31 | C32 | N14 | 48.1° | 60.0° |
| H48 | C31 | C32 | H49 | 168.3° | 60.0° |
| H48 | C31 | C32 | H50 | 72.2° | 180.0° |
| N14 | C32 | H49 | H50 | 119.2° | 119.9° |
| C32 | N14 | C33 | H51 | 180.0° | 179.9° |
| C32 | N14 | C33 | N15 | 177.6° | 0.0° |
| C32 | N14 | C33 | N16 | 2.3° | 180.0° |
| H49 | C32 | N14 | C33 | 154.0° | 60.0° |
| H49 | C32 | N14 | H51 | 26.0° | 120.1° |
| H50 | C32 | N14 | C33 | 34.5° | 60.0° |
| H50 | C32 | N14 | H51 | 145.5° | 120.0° |
| N14 | C33 | N15 | N16 | 179.9° | 180.0° |
| N14 | C33 | N15 | H52 | 179.9° | 0.0° |
| N14 | C33 | N15 | H53 | 0.1° | 179.9° |
| N14 | C33 | N16 | H54 | 179.9° | 0.0° |
| N14 | C33 | N16 | H55 | 0.1° | 179.9° |
| H51 | N14 | C33 | N15 | 2.4° | 180.0° |
| H51 | N14 | C33 | N16 | 177.6° | 0.1° |
| C33 | N15 | H52 | H53 | 180.0° | 180.0° |
| N15 | C33 | N16 | H54 | 0.0° | 180.0° |
| N15 | C33 | N16 | H55 | 180.0° | 0.0° |
| N16 | C33 | N15 | H52 | 0.0° | 180.0° |
| N16 | C33 | N15 | H53 | 180.0° | 0.0° |
| C33 | N16 | H54 | H55 | 180.0° | 179.9° |
| O5 | C34 | N17 | C35 | 12.4° | 0.0° |
| O5 | C34 | N17 | H56 | 167.6° | 180.0° |
| C35 | N17 | H56 | C34 | 180.0° | 180.0° |
| N17 | C35 | C36 | C40 | 125.1° | 120.0° |
| N17 | C35 | C36 | H57 | 117.8° | 120.0° |
| N17 | C35 | C40 | H57 | 118.4° | 120.0° |
| N17 | C35 | C36 | C37 | 72.6° | 65.0° |
| N17 | C35 | C36 | H58 | 167.1° | 174.9° |
| N17 | C35 | C36 | H59 | 47.8° | 55.1° |
| N17 | C35 | C40 | O6 | 45.1° | 0.0° |
| N17 | C35 | C40 | N21 | 133.9° | 180.0° |
| H56 | N17 | C35 | C36 | 49.9° | 95.1° |
| H56 | N17 | C35 | C40 | 74.9° | 25.0° |
| H56 | N17 | C35 | H57 | 167.2° | 144.9° |
| C36 | C35 | C40 | H57 | 117.1° | 120.0° |
| C35 | C36 | C37 | H58 | 120.3° | 120.0° |
| C35 | C36 | C37 | H59 | 120.4° | 120.0° |
| C35 | C36 | H58 | H59 | 119.0° | 119.9° |
| C35 | C36 | C37 | C38 | 174.5° | 180.0° |
| C35 | C36 | C37 | H60 | 65.1° | 60.0° |
| C35 | C36 | C37 | H61 | 54.2° | 60.0° |
| C36 | C35 | C40 | O6 | 79.4° | 120.0° |
| C36 | C35 | N17 | C34 | 130.1° | 85.0° |
| C36 | C35 | C40 | N21 | 101.6° | 60.0° |
| C40 | C35 | C36 | C37 | 162.3° | 175.0° |
| C40 | C35 | C36 | H58 | 42.0° | 54.9° |
| C40 | C35 | C36 | H59 | 77.3° | 64.9° |
| C35 | C40 | O6 | N21 | 178.9° | 180.0° |
| C35 | C40 | N21 | C41 | 173.5° | 180.0° |
| C35 | C40 | N21 | H69 | 6.5° | 0.1° |
| C40 | C35 | N17 | C34 | 105.1° | 155.0° |
| H57 | C35 | C36 | C37 | 45.2° | 55.0° |
| H57 | C35 | C36 | H58 | 75.1° | 65.1° |
| H57 | C35 | C36 | H59 | 165.6° | 175.0° |
| H57 | C35 | C40 | O6 | 163.5° | 120.0° |
| H57 | C35 | N17 | C34 | 12.8° | 35.0° |
| H57 | C35 | C40 | N21 | 15.5° | 60.1° |
| C37 | C36 | H58 | H59 | 119.0° | 120.0° |
| C36 | C37 | C38 | H60 | 120.4° | 120.0° |
| C36 | C37 | C38 | H61 | 120.3° | 120.0° |
| C36 | C37 | H60 | H61 | 119.0° | 120.0° |
| C36 | C37 | C38 | N18 | 165.2° | 180.0° |
| C36 | C37 | C38 | H62 | 74.5° | 60.0° |
| C36 | C37 | C38 | H63 | 44.8° | 60.0° |
| H58 | C36 | C37 | C38 | 54.2° | 60.0° |
| H58 | C36 | C37 | H60 | 174.5° | 180.0° |
| H58 | C36 | C37 | H61 | 66.2° | 60.1° |
| H59 | C36 | C37 | C38 | 65.1° | 60.0° |
| H59 | C36 | C37 | H60 | 55.2° | 60.0° |
| H59 | C36 | C37 | H61 | 174.5° | 180.0° |
| C38 | C37 | H60 | H61 | 119.0° | 120.0° |
| C37 | C38 | N18 | H62 | 120.4° | 120.0° |
| C37 | C38 | N18 | H63 | 120.3° | 120.0° |
| C37 | C38 | H62 | H63 | 119.0° | 120.0° |
| C37 | C38 | N18 | C39 | 128.9° | 180.0° |
| C37 | C38 | N18 | H64 | 51.2° | 0.0° |
| H60 | C37 | C38 | N18 | 44.8° | 60.0° |
| H60 | C37 | C38 | H62 | 165.2° | NaN° |
| H60 | C37 | C38 | H63 | 75.5° | 60.0° |
| H61 | C37 | C38 | N18 | 74.5° | 60.0° |
| H61 | C37 | C38 | H62 | 45.9° | 60.0° |
| H61 | C37 | C38 | H63 | 165.2° | 179.9° |
| N18 | C38 | H62 | H63 | 118.9° | 120.0° |
| C38 | N18 | C39 | H64 | 180.0° | 180.0° |
| C38 | N18 | C39 | N19 | 22.0° | 0.0° |
| C38 | N18 | C39 | N20 | 158.4° | 180.0° |
| H62 | C38 | N18 | C39 | 110.8° | 60.0° |
| H62 | C38 | N18 | H64 | 69.2° | 120.0° |
| H63 | C38 | N18 | C39 | 8.5° | 60.0° |
| H63 | C38 | N18 | H64 | 171.5° | 120.0° |
| N18 | C39 | N19 | N20 | 179.6° | 180.0° |
| N18 | C39 | N19 | H65 | 179.6° | 0.0° |
| N18 | C39 | N19 | H66 | 0.4° | 180.0° |
| N18 | C39 | N20 | H67 | 179.6° | 0.0° |
| N18 | C39 | N20 | H68 | 0.4° | 180.0° |
| H64 | N18 | C39 | N19 | 158.0° | 180.0° |
| H64 | N18 | C39 | N20 | 21.6° | 0.0° |
| C39 | N19 | H65 | H66 | 180.0° | 180.0° |
| N19 | C39 | N20 | H67 | 0.0° | 180.0° |
| N19 | C39 | N20 | H68 | 180.0° | 0.0° |
| N20 | C39 | N19 | H65 | 0.0° | 180.0° |
| N20 | C39 | N19 | H66 | 180.0° | 0.0° |
| C39 | N20 | H67 | H68 | 179.9° | 180.0° |
| O6 | C40 | N21 | C41 | 7.5° | 0.1° |
| O6 | C40 | N21 | H69 | 172.5° | 180.0° |
| C41 | N21 | H69 | C40 | 180.0° | 179.9° |
| N21 | C41 | C42 | C46 | 124.7° | 120.0° |
| N21 | C41 | C42 | H70 | 118.5° | 120.0° |
| N21 | C41 | C46 | H70 | 119.8° | 119.9° |
| N21 | C41 | C42 | C43 | 59.0° | 65.0° |
| N21 | C41 | C42 | H71 | 179.2° | 175.0° |
| N21 | C41 | C42 | H72 | 61.3° | 55.0° |
| N21 | C41 | C46 | O7 | 23.4° | 0.0° |
| N21 | C41 | C46 | N25 | 157.1° | 179.9° |
| H69 | N21 | C41 | C42 | 14.7° | 94.9° |
| H69 | N21 | C41 | C46 | 108.0° | 25.1° |
| H69 | N21 | C41 | H70 | 132.8° | 145.0° |
| C42 | C41 | C46 | H70 | 116.9° | 120.1° |
| C41 | C42 | C43 | H71 | 120.3° | 120.0° |
| C41 | C42 | C43 | H72 | 120.2° | 120.1° |
| C41 | C42 | H71 | H72 | 119.3° | 120.1° |
| C41 | C42 | C43 | C44 | 157.4° | 180.0° |
| C41 | C42 | C43 | H73 | 82.4° | 60.0° |
| C41 | C42 | C43 | H74 | 37.2° | 60.0° |
| C42 | C41 | C46 | O7 | 100.0° | 120.0° |
| C42 | C41 | N21 | C40 | 165.3° | 85.0° |
| C42 | C41 | C46 | N25 | 79.6° | 60.1° |
| C46 | C41 | C42 | C43 | 176.3° | 175.0° |
| C46 | C41 | C42 | H71 | 56.1° | 55.0° |
| C46 | C41 | C42 | H72 | 63.5° | 65.0° |
| C41 | C46 | O7 | N25 | 179.5° | 180.0° |
| C41 | C46 | N25 | C47 | 155.8° | 180.0° |
| C41 | C46 | N25 | H82 | 24.2° | 0.0° |
| C46 | C41 | N21 | C40 | 72.0° | 155.0° |
| H70 | C41 | C42 | C43 | 59.6° | 55.0° |
| H70 | C41 | C42 | H71 | 60.7° | 65.0° |
| H70 | C41 | C42 | H72 | 179.8° | 175.0° |
| H70 | C41 | C46 | O7 | 143.1° | 119.9° |
| H70 | C41 | N21 | C40 | 47.2° | 35.1° |
| H70 | C41 | C46 | N25 | 37.3° | 60.0° |
| C43 | C42 | H71 | H72 | 119.3° | 119.9° |
| C42 | C43 | C44 | H73 | 120.2° | 120.0° |
| C42 | C43 | C44 | H74 | 120.2° | 120.0° |
| C42 | C43 | H73 | H74 | 119.4° | 119.9° |
| C42 | C43 | C44 | N22 | 179.9° | 180.0° |
| C42 | C43 | C44 | H75 | 59.7° | 60.0° |
| C42 | C43 | C44 | H76 | 59.9° | 60.0° |
| H71 | C42 | C43 | C44 | 37.2° | 60.0° |
| H71 | C42 | C43 | H73 | 157.4° | 180.0° |
| H71 | C42 | C43 | H74 | 83.0° | 60.0° |
| H72 | C42 | C43 | C44 | 82.3° | 59.9° |
| H72 | C42 | C43 | H73 | 37.9° | 60.1° |
| H72 | C42 | C43 | H74 | 157.5° | 179.9° |
| C44 | C43 | H73 | H74 | 119.5° | 120.0° |
| C43 | C44 | N22 | H75 | 120.2° | 120.0° |
| C43 | C44 | N22 | H76 | 120.2° | 120.0° |
| C43 | C44 | H75 | H76 | 119.3° | 119.9° |
| C43 | C44 | N22 | C45 | 92.7° | 180.0° |
| C43 | C44 | N22 | H77 | 87.3° | 0.0° |
| H73 | C43 | C44 | N22 | 59.9° | 60.0° |
| H73 | C43 | C44 | H75 | 179.9° | 180.0° |
| H73 | C43 | C44 | H76 | 60.3° | 60.0° |
| H74 | C43 | C44 | N22 | 59.7° | 60.0° |
| H74 | C43 | C44 | H75 | 60.5° | 59.9° |
| H74 | C43 | C44 | H76 | 180.0° | 179.9° |
| N22 | C44 | H75 | H76 | 119.3° | 120.1° |
| C44 | N22 | C45 | H77 | 180.0° | 179.9° |
| C44 | N22 | C45 | N23 | 178.1° | 0.1° |
| C44 | N22 | C45 | N24 | 2.8° | 180.0° |
| H75 | C44 | N22 | C45 | 147.0° | 60.0° |
| H75 | C44 | N22 | H77 | 33.0° | 119.9° |
| H76 | C44 | N22 | C45 | 27.5° | 60.0° |
| H76 | C44 | N22 | H77 | 152.5° | 120.0° |
| N22 | C45 | N23 | N24 | 178.9° | 179.9° |
| N22 | C45 | N23 | H78 | 178.9° | 0.1° |
| N22 | C45 | N23 | H79 | 1.1° | 179.9° |
| N22 | C45 | N24 | H80 | 178.9° | 0.0° |
| N22 | C45 | N24 | H81 | 1.1° | 179.9° |
| H77 | N22 | C45 | N23 | 1.9° | 180.0° |
| H77 | N22 | C45 | N24 | 177.2° | 0.1° |
| C45 | N23 | H78 | H79 | 180.0° | 179.9° |
| N23 | C45 | N24 | H80 | 0.0° | 179.9° |
| N23 | C45 | N24 | H81 | 180.0° | 0.0° |
| N24 | C45 | N23 | H78 | 0.0° | 180.0° |
| N24 | C45 | N23 | H79 | 180.0° | 0.1° |
| C45 | N24 | H80 | H81 | 180.0° | 179.9° |
| O7 | C46 | N25 | C47 | 24.6° | 0.1° |
| O7 | C46 | N25 | H82 | 155.4° | 180.0° |
| C47 | N25 | H82 | C46 | 180.0° | 179.9° |
| N25 | C47 | C48 | C52 | 125.6° | 120.0° |
| N25 | C47 | C48 | H83 | 117.1° | 120.0° |
| N25 | C47 | C52 | H83 | 117.8° | 120.0° |
| N25 | C47 | C48 | C49 | 179.7° | 65.0° |
| N25 | C47 | C48 | H84 | 58.8° | 175.0° |
| N25 | C47 | C48 | H85 | 59.5° | 55.0° |
| N25 | C47 | C52 | O8 | 137.7° | 0.1° |
| N25 | C47 | C52 | N29 | 38.0° | 180.0° |
| H82 | N25 | C47 | C48 | 43.4° | 95.0° |
| H82 | N25 | C47 | C52 | 82.9° | 24.9° |
| H82 | N25 | C47 | H83 | 159.9° | 145.0° |
| C48 | C47 | C52 | H83 | 117.3° | 120.0° |
| C47 | C48 | C49 | H84 | 120.9° | 120.0° |
| C47 | C48 | C49 | H85 | 120.9° | 120.0° |
| C47 | C48 | H84 | H85 | 117.2° | 120.0° |
| C47 | C48 | C49 | C50 | 80.9° | 180.0° |
| C47 | C48 | C49 | H86 | 39.5° | 60.0° |
| C47 | C48 | C49 | H87 | 158.7° | 60.0° |
| C48 | C47 | C52 | O8 | 97.4° | 120.1° |
| C48 | C47 | N25 | C46 | 136.6° | 85.0° |
| C48 | C47 | C52 | N29 | 87.0° | 60.0° |
| C52 | C47 | C48 | C49 | 54.1° | 175.0° |
| C52 | C47 | C48 | H84 | 66.8° | 55.0° |
| C52 | C47 | C48 | H85 | 175.0° | 65.0° |
| C47 | C52 | O8 | N29 | 175.4° | 179.9° |
| C47 | C52 | N29 | C53 | 60.5° | 179.9° |
| C47 | C52 | N29 | H95 | 119.6° | 0.0° |
| C52 | C47 | N25 | C46 | 97.1° | 155.0° |
| H83 | C47 | C48 | C49 | 63.2° | 55.0° |
| H83 | C47 | C48 | H84 | 175.9° | 65.0° |
| H83 | C47 | C48 | H85 | 57.6° | 175.0° |
| H83 | C47 | C52 | O8 | 19.9° | 119.9° |
| H83 | C47 | N25 | C46 | 20.1° | 35.0° |
| H83 | C47 | C52 | N29 | 155.8° | 60.0° |
| C49 | C48 | H84 | H85 | 117.2° | 120.0° |
| C48 | C49 | C50 | H86 | 120.4° | 120.0° |
| C48 | C49 | C50 | H87 | 120.4° | 120.0° |
| C48 | C49 | H86 | H87 | 118.8° | 120.0° |
| C48 | C49 | C50 | N26 | 135.0° | 180.0° |
| C48 | C49 | C50 | H88 | 14.5° | 60.0° |
| C48 | C49 | C50 | H89 | 104.5° | 60.0° |
| H84 | C48 | C49 | C50 | 158.2° | 60.0° |
| H84 | C48 | C49 | H86 | 81.4° | 180.0° |
| H84 | C48 | C49 | H87 | 37.8° | 60.1° |
| H85 | C48 | C49 | C50 | 40.0° | 60.0° |
| H85 | C48 | C49 | H86 | 160.4° | 60.0° |
| H85 | C48 | C49 | H87 | 80.4° | 179.9° |
| C50 | C49 | H86 | H87 | 118.9° | 120.0° |
| C49 | C50 | N26 | H88 | 120.5° | 120.0° |
| C49 | C50 | N26 | H89 | 120.5° | 120.1° |
| C49 | C50 | H88 | H89 | 118.4° | 120.0° |
| C49 | C50 | N26 | C51 | 42.4° | 180.0° |
| C49 | C50 | N26 | H90 | 137.5° | 0.0° |
| H86 | C49 | C50 | N26 | 104.6° | 60.0° |
| H86 | C49 | C50 | H88 | 134.9° | NaN° |
| H86 | C49 | C50 | H89 | 15.9° | 60.0° |
| H87 | C49 | C50 | N26 | 14.6° | 59.9° |
| H87 | C49 | C50 | H88 | 105.9° | 60.0° |
| H87 | C49 | C50 | H89 | 135.2° | 180.0° |
| N26 | C50 | H88 | H89 | 118.4° | 120.0° |
| C50 | N26 | C51 | H90 | 180.0° | 180.0° |
| C50 | N26 | C51 | N27 | 135.1° | 0.0° |
| C50 | N26 | C51 | N28 | 44.9° | 180.0° |
| H88 | C50 | N26 | C51 | 163.0° | 60.0° |
| H88 | C50 | N26 | H90 | 17.0° | 120.0° |
| H89 | C50 | N26 | C51 | 78.1° | 59.9° |
| H89 | C50 | N26 | H90 | 101.9° | 120.0° |
| N26 | C51 | N27 | N28 | 180.0° | 179.9° |
| N26 | C51 | N27 | H91 | 180.0° | 0.0° |
| N26 | C51 | N27 | H92 | 0.0° | 180.0° |
| N26 | C51 | N28 | H93 | 180.0° | 0.1° |
| N26 | C51 | N28 | H94 | 0.0° | 180.0° |
| H90 | N26 | C51 | N27 | 44.9° | 180.0° |
| H90 | N26 | C51 | N28 | 135.1° | 0.0° |
| C51 | N27 | H91 | H92 | 180.0° | 180.0° |
| N27 | C51 | N28 | H93 | 0.0° | 180.0° |
| N27 | C51 | N28 | H94 | 180.0° | 0.1° |
| N28 | C51 | N27 | H91 | 0.0° | 179.9° |
| N28 | C51 | N27 | H92 | 180.0° | 0.1° |
| C51 | N28 | H93 | H94 | 180.0° | 179.9° |
| O8 | C52 | N29 | C53 | 124.0° | 0.0° |
| O8 | C52 | N29 | H95 | 56.0° | 179.9° |
| C53 | N29 | H95 | C52 | 180.0° | 180.0° |
| N29 | C53 | C54 | C55 | 124.6° | 120.0° |
| N29 | C53 | C54 | H96 | 119.3° | 120.0° |
| N29 | C53 | C55 | H96 | 118.1° | 120.0° |
| N29 | C53 | C54 | O9 | 143.1° | 0.0° |
| N29 | C53 | C55 | C56 | 43.0° | 65.0° |
| N29 | C53 | C55 | H97 | 77.9° | 175.0° |
| N29 | C53 | C55 | H98 | 163.9° | 54.9° |
| N29 | C53 | C54 | N31 | 38.7° | 180.0° |
| H95 | N29 | C53 | C54 | 63.5° | 95.0° |
| H95 | N29 | C53 | C55 | 60.2° | 25.0° |
| H95 | N29 | C53 | H96 | 177.8° | 145.0° |
| C54 | C53 | C55 | H96 | 116.2° | 120.0° |
| C53 | C54 | O9 | N31 | 178.1° | 180.0° |
| C54 | C53 | C55 | C56 | 82.7° | 175.0° |
| C54 | C53 | C55 | H97 | 156.3° | 55.0° |
| C54 | C53 | C55 | H98 | 38.2° | 65.0° |
| C53 | C54 | N31 | H107 | 178.2° | 0.0° |
| C53 | C54 | N31 | H108 | 1.8° | 180.0° |
| C54 | C53 | N29 | C52 | 116.5° | 85.0° |
| C55 | C53 | C54 | O9 | 92.4° | 120.0° |
| C53 | C55 | C56 | H97 | 120.9° | 120.0° |
| C53 | C55 | C56 | H98 | 120.9° | 120.0° |
| C53 | C55 | H97 | H98 | 117.1° | 120.1° |
| C53 | C55 | C56 | C57 | 174.6° | 180.0° |
| C53 | C55 | C56 | H99 | 53.9° | 60.0° |
| C53 | C55 | C56 | H100 | 64.8° | 60.0° |
| C55 | C53 | N29 | C52 | 119.8° | 155.0° |
| C55 | C53 | C54 | N31 | 85.9° | 60.0° |
| H96 | C53 | C54 | O9 | 23.8° | 120.0° |
| H96 | C53 | C55 | C56 | 161.1° | 55.0° |
| H96 | C53 | C55 | H97 | 40.2° | 65.0° |
| H96 | C53 | C55 | H98 | 78.0° | 175.0° |
| H96 | C53 | N29 | C52 | 2.2° | 35.0° |
| H96 | C53 | C54 | N31 | 158.0° | 60.0° |
| O9 | C54 | N31 | H107 | 0.0° | 180.0° |
| O9 | C54 | N31 | H108 | 180.0° | 0.1° |
| C56 | C55 | H97 | H98 | 117.1° | 119.9° |
| C55 | C56 | C57 | H99 | 120.6° | 120.0° |
| C55 | C56 | C57 | H100 | 120.6° | 120.0° |
| C55 | C56 | H99 | H100 | 118.1° | 120.0° |
| C55 | C56 | C57 | C58 | 177.9° | 180.0° |
| C55 | C56 | C57 | H101 | 61.6° | 60.0° |
| C55 | C56 | C57 | H102 | 57.3° | 60.0° |
| H97 | C55 | C56 | C57 | 64.5° | 59.9° |
| H97 | C55 | C56 | H99 | 174.9° | 180.0° |
| H97 | C55 | C56 | H100 | 56.1° | 60.0° |
| H98 | C55 | C56 | C57 | 53.6° | 60.0° |
| H98 | C55 | C56 | H99 | 67.0° | 60.0° |
| H98 | C55 | C56 | H100 | 174.3° | 180.0° |
| C57 | C56 | H99 | H100 | 118.1° | 120.0° |
| C56 | C57 | C58 | H101 | 120.5° | 120.0° |
| C56 | C57 | C58 | H102 | 120.5° | 120.0° |
| C56 | C57 | H101 | H102 | 118.4° | 120.0° |
| C56 | C57 | C58 | N30 | 62.8° | 180.0° |
| C56 | C57 | C58 | H103 | 176.5° | 60.0° |
| C56 | C57 | C58 | H104 | 57.8° | 60.0° |
| H99 | C56 | C57 | C58 | 57.2° | 60.0° |
| H99 | C56 | C57 | H101 | 177.8° | 180.0° |
| H99 | C56 | C57 | H102 | 63.3° | 60.0° |
| H100 | C56 | C57 | C58 | 61.5° | 60.0° |
| H100 | C56 | C57 | H101 | 59.0° | 59.9° |
| H100 | C56 | C57 | H102 | 178.0° | 180.0° |
| C58 | C57 | H101 | H102 | 118.4° | 120.0° |
| C57 | C58 | N30 | H103 | 120.6° | 120.0° |
| C57 | C58 | N30 | H104 | 120.7° | 120.0° |
| C57 | C58 | H103 | H104 | 118.0° | 120.0° |
| C57 | C58 | N30 | H105 | 180.0° | 56.0° |
| C57 | C58 | N30 | H106 | 60.0° | 180.0° |
| H101 | C57 | C58 | N30 | 57.7° | 60.0° |
| H101 | C57 | C58 | H103 | 62.9° | 180.0° |
| H101 | C57 | C58 | H104 | 178.3° | 60.0° |
| H102 | C57 | C58 | N30 | 176.7° | 60.0° |
| H102 | C57 | C58 | H103 | 56.0° | 60.0° |
| H102 | C57 | C58 | H104 | 62.7° | NaN° |
| N30 | C58 | H103 | H104 | 118.0° | 120.0° |
| C58 | N30 | H105 | H106 | 120.0° | 124.0° |
| H103 | C58 | N30 | H105 | 59.4° | 64.0° |
| H103 | C58 | N30 | H106 | 179.4° | 60.0° |
| H104 | C58 | N30 | H105 | 59.3° | 176.0° |
| H104 | C58 | N30 | H106 | 60.7° | 60.0° |
| H107 | N31 | H108 | C54 | 180.0° | 179.9° |
