PRD_002337
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | sing | 1.53Å | 1.48Å | |
| C7 | N3 | sing | 1.47Å | 1.46Å | |
| C7 | C10 | sing | 1.53Å | 1.49Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| N2 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | C8 | sing | 1.47Å | 1.47Å | |
| N3 | C1 | sing | 1.38Å | 1.36Å | |
| C6 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| N4 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C4 | sing | 1.46Å | 1.41Å | Aromatic |
| C3 | N5 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| N5 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | O1 | doub | 1.21Å | 1.22Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | O2 | doub | 1.21Å | 1.23Å | |
| N6 | C20 | sing | 1.46Å | 1.46Å | |
| N6 | H27 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C25 | sing | 1.51Å | 1.54Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | N7 | sing | 1.47Å | 1.45Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| N7 | C24 | sing | 1.37Å | 1.43Å | |
| N7 | H35 | sing | 0.97Å | 1.00Å | |
| C24 | N8 | sing | 1.33Å | 1.29Å | |
| C24 | N9 | doub | 1.33Å | 1.44Å | |
| N8 | H36 | sing | 0.97Å | 1.00Å | |
| N8 | H37 | sing | 0.97Å | 1.00Å | |
| N9 | H38 | sing | 0.97Å | 1.00Å | |
| N9 | H39 | sing | 0.97Å | 1.00Å | |
| C25 | O3 | doub | 1.21Å | 1.23Å | |
| N10 | C26 | sing | 1.47Å | 1.45Å | |
| N10 | H40 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | C31 | sing | 1.51Å | 1.52Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | N11 | sing | 1.47Å | 1.46Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| N11 | C30 | sing | 1.37Å | 1.38Å | |
| N11 | H48 | sing | 0.97Å | 1.00Å | |
| C30 | N12 | sing | 1.33Å | 1.33Å | |
| C30 | N13 | doub | 1.33Å | 1.43Å | |
| N12 | H49 | sing | 0.97Å | 1.00Å | |
| N12 | H50 | sing | 0.97Å | 1.00Å | |
| N13 | H51 | sing | 0.97Å | 1.00Å | |
| N13 | H52 | sing | 0.97Å | 1.00Å | |
| C31 | O4 | doub | 1.21Å | 1.23Å | |
| N14 | C32 | sing | 1.46Å | 1.45Å | |
| N14 | H53 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | C37 | sing | 1.51Å | 1.53Å | |
| C32 | H54 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C33 | H55 | sing | 1.09Å | 1.10Å | |
| C33 | H56 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.53Å | 1.51Å | |
| C34 | H57 | sing | 1.09Å | 1.10Å | |
| C34 | H58 | sing | 1.09Å | 1.10Å | |
| C35 | N15 | sing | 1.47Å | 1.45Å | |
| C35 | H59 | sing | 1.09Å | 1.10Å | |
| C35 | H60 | sing | 1.09Å | 1.10Å | |
| N15 | C36 | sing | 1.37Å | 1.41Å | |
| N15 | H61 | sing | 0.97Å | 1.00Å | |
| C36 | N16 | sing | 1.33Å | 1.42Å | |
| C36 | N17 | doub | 1.33Å | 1.31Å | |
| N16 | H62 | sing | 0.97Å | 1.00Å | |
| N16 | H63 | sing | 0.97Å | 1.00Å | |
| N17 | H64 | sing | 0.97Å | 1.00Å | |
| N17 | H65 | sing | 0.97Å | 1.00Å | |
| C37 | O5 | doub | 1.21Å | 1.22Å | |
| N18 | C38 | sing | 1.47Å | 1.45Å | |
| N18 | H66 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| C38 | C43 | sing | 1.51Å | 1.53Å | |
| C38 | H67 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.53Å | 1.54Å | |
| C39 | H68 | sing | 1.09Å | 1.10Å | |
| C39 | H69 | sing | 1.09Å | 1.10Å | |
| C40 | C41 | sing | 1.53Å | 1.52Å | |
| C40 | H70 | sing | 1.09Å | 1.10Å | |
| C40 | H71 | sing | 1.09Å | 1.10Å | |
| C41 | N19 | sing | 1.46Å | 1.46Å | |
| C41 | H72 | sing | 1.09Å | 1.10Å | |
| C41 | H73 | sing | 1.09Å | 1.10Å | |
| N19 | C42 | sing | 1.37Å | 1.42Å | |
| N19 | H74 | sing | 0.97Å | 1.00Å | |
| C42 | N20 | sing | 1.33Å | 1.31Å | |
| C42 | N21 | doub | 1.33Å | 1.42Å | |
| N20 | H75 | sing | 0.97Å | 1.00Å | |
| N20 | H76 | sing | 0.97Å | 1.00Å | |
| N21 | H77 | sing | 0.97Å | 1.00Å | |
| N21 | H78 | sing | 0.97Å | 1.00Å | |
| C43 | O6 | doub | 1.21Å | 1.23Å | |
| N22 | C44 | sing | 1.46Å | 1.45Å | |
| N22 | H79 | sing | 0.97Å | 1.00Å | |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| C44 | C49 | sing | 1.51Å | 1.52Å | |
| C44 | H80 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | sing | 1.53Å | 1.52Å | |
| C45 | H81 | sing | 1.09Å | 1.10Å | |
| C45 | H82 | sing | 1.09Å | 1.10Å | |
| C46 | C47 | sing | 1.53Å | 1.48Å | |
| C46 | H83 | sing | 1.09Å | 1.10Å | |
| C46 | H84 | sing | 1.09Å | 1.10Å | |
| C47 | N23 | sing | 1.47Å | 1.45Å | |
| C47 | H85 | sing | 1.09Å | 1.10Å | |
| C47 | H86 | sing | 1.09Å | 1.10Å | |
| N23 | C48 | sing | 1.37Å | 1.40Å | |
| N23 | H87 | sing | 0.97Å | 1.00Å | |
| C48 | N24 | sing | 1.33Å | 1.43Å | |
| C48 | N25 | doub | 1.33Å | 1.30Å | |
| N24 | H88 | sing | 0.97Å | 1.00Å | |
| N24 | H89 | sing | 0.97Å | 1.00Å | |
| N25 | H90 | sing | 0.97Å | 1.00Å | |
| N25 | H91 | sing | 0.97Å | 1.00Å | |
| C49 | O7 | doub | 1.21Å | 1.23Å | |
| N26 | C50 | sing | 1.46Å | 1.45Å | |
| N26 | H92 | sing | 0.97Å | 1.00Å | |
| C50 | C51 | sing | 1.53Å | 1.54Å | |
| C50 | C55 | sing | 1.51Å | 1.54Å | |
| C50 | H93 | sing | 1.09Å | 1.10Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C51 | H94 | sing | 1.09Å | 1.10Å | |
| C51 | H95 | sing | 1.09Å | 1.10Å | |
| C52 | C53 | sing | 1.53Å | 1.51Å | |
| C52 | H96 | sing | 1.09Å | 1.10Å | |
| C52 | H97 | sing | 1.09Å | 1.10Å | |
| C53 | N27 | sing | 1.46Å | 1.46Å | |
| C53 | H98 | sing | 1.09Å | 1.10Å | |
| C53 | H99 | sing | 1.09Å | 1.10Å | |
| N27 | C54 | sing | 1.37Å | 1.45Å | |
| N27 | H100 | sing | 0.97Å | 1.00Å | |
| C54 | N28 | sing | 1.33Å | 1.40Å | |
| C54 | N29 | doub | 1.33Å | 1.29Å | |
| N28 | H101 | sing | 0.97Å | 1.00Å | |
| N28 | H102 | sing | 0.97Å | 1.00Å | |
| N29 | H103 | sing | 0.97Å | 1.00Å | |
| N29 | H104 | sing | 0.97Å | 1.00Å | |
| C55 | O8 | doub | 1.21Å | 1.24Å | |
| N30 | C56 | sing | 1.47Å | 1.46Å | |
| N30 | H105 | sing | 0.97Å | 1.00Å | |
| C56 | C57 | sing | 1.53Å | 1.53Å | |
| C56 | C61 | sing | 1.51Å | 1.53Å | |
| C56 | H106 | sing | 1.09Å | 1.10Å | |
| C57 | C58 | sing | 1.53Å | 1.52Å | |
| C57 | H107 | sing | 1.09Å | 1.10Å | |
| C57 | H108 | sing | 1.09Å | 1.10Å | |
| C58 | C59 | sing | 1.53Å | 1.52Å | |
| C58 | H109 | sing | 1.09Å | 1.10Å | |
| C58 | H110 | sing | 1.09Å | 1.10Å | |
| C59 | N31 | sing | 1.47Å | 1.46Å | |
| C59 | H111 | sing | 1.09Å | 1.10Å | |
| C59 | H112 | sing | 1.09Å | 1.10Å | |
| N31 | C60 | sing | 1.37Å | 1.44Å | |
| N31 | H113 | sing | 0.97Å | 1.00Å | |
| C60 | N32 | sing | 1.33Å | 1.31Å | |
| C60 | N33 | doub | 1.33Å | 1.41Å | |
| N32 | H114 | sing | 0.97Å | 1.00Å | |
| N32 | H115 | sing | 0.97Å | 1.00Å | |
| N33 | H116 | sing | 0.97Å | 1.00Å | |
| N33 | H117 | sing | 0.97Å | 1.00Å | |
| C61 | O9 | doub | 1.21Å | 1.24Å | |
| N34 | H118 | sing | 0.97Å | 1.00Å | |
| N34 | H119 | sing | 0.97Å | 1.00Å | |
| N1 | C11 | sing | 1.35Å | 1.34Å | |
| C19 | N6 | sing | 1.35Å | 1.34Å | |
| C25 | N10 | sing | 1.35Å | 1.34Å | |
| C31 | N14 | sing | 1.35Å | 1.34Å | |
| C37 | N18 | sing | 1.35Å | 1.32Å | |
| C43 | N22 | sing | 1.35Å | 1.33Å | |
| C49 | N26 | sing | 1.35Å | 1.33Å | |
| C55 | N30 | sing | 1.35Å | 1.34Å | |
| C61 | N34 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C9 | C8 | 110.1° | 108.6° |
| C9 | N1 | C10 | 113.6° | 118.2° |
| N1 | C9 | H8 | 109.3° | 109.6° |
| N1 | C9 | H9 | 109.3° | 109.6° |
| C9 | N1 | C11 | 123.9° | 120.9° |
| C9 | C8 | N3 | 110.3° | 109.2° |
| C9 | C8 | H6 | 109.3° | 110.0° |
| C9 | C8 | H7 | 109.3° | 109.2° |
| C8 | C9 | H8 | 109.3° | 109.6° |
| C8 | C9 | H9 | 109.3° | 109.6° |
| N3 | C7 | C10 | 110.9° | 109.3° |
| C7 | N3 | C8 | 113.4° | 111.0° |
| C7 | N3 | C1 | 124.1° | 111.2° |
| N3 | C7 | H4 | 109.1° | 109.5° |
| N3 | C7 | H5 | 109.1° | 109.5° |
| C7 | C10 | N1 | 110.4° | 108.5° |
| C10 | C7 | H4 | 109.1° | 109.2° |
| C10 | C7 | H5 | 109.1° | 109.8° |
| C7 | C10 | H10 | 109.2° | 109.7° |
| C7 | C10 | H11 | 109.2° | 109.6° |
| N1 | C10 | H10 | 109.3° | 109.6° |
| N1 | C10 | H11 | 109.2° | 109.6° |
| C10 | N1 | C11 | 122.2° | 120.9° |
| C6 | N2 | C1 | 113.5° | 121.0° |
| N2 | C6 | N4 | 128.9° | 122.7° |
| N2 | C6 | H3 | 115.5° | 118.6° |
| N2 | C1 | N3 | 117.1° | 120.8° |
| N2 | C1 | C2 | 126.0° | 118.4° |
| C8 | N3 | C1 | 119.9° | 111.0° |
| N3 | C8 | H6 | 109.3° | 109.4° |
| N3 | C8 | H7 | 109.2° | 109.5° |
| N3 | C1 | C2 | 116.6° | 120.8° |
| C6 | N4 | C3 | 114.4° | 120.7° |
| N4 | C6 | H3 | 115.6° | 118.6° |
| C1 | C2 | C3 | 111.9° | 118.6° |
| C1 | C2 | C4 | 141.1° | 135.2° |
| N4 | C3 | C2 | 125.2° | 118.6° |
| N4 | C3 | N5 | 126.6° | 134.3° |
| C3 | C2 | C4 | 106.9° | 106.2° |
| C2 | C3 | N5 | 108.2° | 107.1° |
| C2 | C4 | C5 | 106.7° | 106.8° |
| C2 | C4 | H1 | 126.6° | 126.6° |
| C3 | N5 | C5 | 108.0° | 110.1° |
| C3 | N5 | H12 | 126.0° | 125.0° |
| C4 | C5 | N5 | 110.2° | 109.8° |
| C5 | C4 | H1 | 126.6° | 126.6° |
| C4 | C5 | H2 | 124.9° | 125.1° |
| N5 | C5 | H2 | 124.9° | 125.1° |
| C5 | N5 | H12 | 126.0° | 125.0° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.8° |
| H10 | C10 | H11 | 109.5° | 109.8° |
| C12 | C11 | O1 | 120.8° | 120.0° |
| C11 | C12 | C13 | 113.0° | 109.5° |
| C11 | C12 | H13 | 108.6° | 109.4° |
| C11 | C12 | H14 | 108.6° | 109.5° |
| C12 | C11 | N1 | 117.5° | 120.0° |
| O1 | C11 | N1 | 121.4° | 120.0° |
| C13 | C12 | H13 | 108.6° | 109.5° |
| C13 | C12 | H14 | 108.6° | 109.5° |
| C12 | C13 | C14 | 113.1° | 109.5° |
| C12 | C13 | H15 | 108.6° | 109.5° |
| C12 | C13 | H16 | 108.6° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| C14 | C13 | H15 | 108.5° | 109.5° |
| C14 | C13 | H16 | 108.6° | 109.4° |
| C13 | C14 | C15 | 112.9° | 109.5° |
| C13 | C14 | H17 | 108.6° | 109.5° |
| C13 | C14 | H18 | 108.6° | 109.5° |
| H15 | C13 | H16 | 109.4° | 109.4° |
| C15 | C14 | H17 | 108.6° | 109.4° |
| C15 | C14 | H18 | 108.6° | 109.5° |
| C14 | C15 | C16 | 115.3° | 109.5° |
| C14 | C15 | H19 | 108.0° | 109.5° |
| C14 | C15 | H20 | 108.0° | 109.4° |
| H17 | C14 | H18 | 109.4° | 109.5° |
| C16 | C15 | H19 | 108.0° | 109.5° |
| C16 | C15 | H20 | 108.0° | 109.5° |
| C15 | C16 | C17 | 112.9° | 109.5° |
| C15 | C16 | H21 | 108.6° | 109.5° |
| C15 | C16 | H22 | 108.6° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| C17 | C16 | H21 | 108.6° | 109.4° |
| C17 | C16 | H22 | 108.6° | 109.5° |
| C16 | C17 | C18 | 114.2° | 109.5° |
| C16 | C17 | H23 | 108.3° | 109.5° |
| C16 | C17 | H24 | 108.3° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| C18 | C17 | H23 | 108.3° | 109.5° |
| C18 | C17 | H24 | 108.3° | 109.5° |
| C17 | C18 | C19 | 112.6° | 109.5° |
| C17 | C18 | H25 | 108.7° | 109.5° |
| C17 | C18 | H26 | 108.7° | 109.5° |
| H23 | C17 | H24 | 109.5° | 109.5° |
| C19 | C18 | H25 | 108.7° | 109.4° |
| C19 | C18 | H26 | 108.7° | 109.5° |
| C18 | C19 | O2 | 121.0° | 120.0° |
| C18 | C19 | N6 | 116.5° | 120.0° |
| H25 | C18 | H26 | 109.5° | 109.5° |
| O2 | C19 | N6 | 122.5° | 120.0° |
| C20 | N6 | H27 | 117.1° | 120.1° |
| N6 | C20 | C21 | 110.5° | 109.5° |
| N6 | C20 | C25 | 116.5° | 109.5° |
| N6 | C20 | H28 | 106.6° | 109.5° |
| C20 | N6 | C19 | 125.7° | 120.0° |
| H27 | N6 | C19 | 117.1° | 120.0° |
| C21 | C20 | C25 | 111.0° | 109.5° |
| C21 | C20 | H28 | 105.7° | 109.4° |
| C20 | C21 | C22 | 114.9° | 109.4° |
| C20 | C21 | H29 | 108.1° | 109.5° |
| C20 | C21 | H30 | 108.1° | 109.5° |
| C25 | C20 | H28 | 105.7° | 109.5° |
| C20 | C25 | O3 | 120.2° | 120.0° |
| C20 | C25 | N10 | 117.0° | 120.0° |
| C22 | C21 | H29 | 108.1° | 109.5° |
| C22 | C21 | H30 | 108.1° | 109.5° |
| C21 | C22 | C23 | 110.9° | 109.4° |
| C21 | C22 | H31 | 109.1° | 109.5° |
| C21 | C22 | H32 | 109.1° | 109.5° |
| H29 | C21 | H30 | 109.5° | 109.5° |
| C23 | C22 | H31 | 109.1° | 109.5° |
| C23 | C22 | H32 | 109.1° | 109.5° |
| C22 | C23 | N7 | 112.2° | 109.4° |
| C22 | C23 | H33 | 108.8° | 109.5° |
| C22 | C23 | H34 | 108.8° | 109.5° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| N7 | C23 | H33 | 108.8° | 109.5° |
| N7 | C23 | H34 | 108.8° | 109.5° |
| C23 | N7 | C24 | 119.5° | 120.0° |
| C23 | N7 | H35 | 120.2° | 120.0° |
| H33 | C23 | H34 | 109.5° | 109.5° |
| C24 | N7 | H35 | 120.3° | 120.0° |
| N7 | C24 | N8 | 128.8° | 120.0° |
| N7 | C24 | N9 | 114.1° | 120.0° |
| N8 | C24 | N9 | 117.0° | 120.0° |
| C24 | N8 | H36 | 120.0° | 120.0° |
| C24 | N8 | H37 | 120.0° | 120.0° |
| C24 | N9 | H38 | 120.0° | 120.0° |
| C24 | N9 | H39 | 120.0° | 120.0° |
| H36 | N8 | H37 | 120.0° | 120.0° |
| H38 | N9 | H39 | 120.0° | 120.0° |
| O3 | C25 | N10 | 122.8° | 120.0° |
| C26 | N10 | H40 | 119.0° | 120.0° |
| N10 | C26 | C27 | 110.8° | 109.5° |
| N10 | C26 | C31 | 109.9° | 109.5° |
| N10 | C26 | H41 | 109.5° | 109.4° |
| C26 | N10 | C25 | 122.0° | 120.0° |
| H40 | N10 | C25 | 119.0° | 120.0° |
| C27 | C26 | C31 | 109.4° | 109.5° |
| C27 | C26 | H41 | 108.6° | 109.5° |
| C26 | C27 | C28 | 112.7° | 109.5° |
| C26 | C27 | H42 | 108.7° | 109.4° |
| C26 | C27 | H43 | 108.6° | 109.5° |
| C31 | C26 | H41 | 108.6° | 109.5° |
| C26 | C31 | O4 | 120.4° | 120.0° |
| C26 | C31 | N14 | 116.6° | 120.0° |
| C28 | C27 | H42 | 108.7° | 109.5° |
| C28 | C27 | H43 | 108.7° | 109.5° |
| C27 | C28 | C29 | 111.4° | 109.5° |
| C27 | C28 | H44 | 109.0° | 109.5° |
| C27 | C28 | H45 | 109.0° | 109.5° |
| H42 | C27 | H43 | 109.5° | 109.5° |
| C29 | C28 | H44 | 109.0° | 109.5° |
| C29 | C28 | H45 | 109.0° | 109.5° |
| C28 | C29 | N11 | 111.0° | 109.5° |
| C28 | C29 | H46 | 109.0° | 109.5° |
| C28 | C29 | H47 | 109.1° | 109.5° |
| H44 | C28 | H45 | 109.5° | 109.5° |
| N11 | C29 | H46 | 109.1° | 109.5° |
| N11 | C29 | H47 | 109.1° | 109.4° |
| C29 | N11 | C30 | 124.2° | 120.0° |
| C29 | N11 | H48 | 117.9° | 120.0° |
| H46 | C29 | H47 | 109.5° | 109.5° |
| C30 | N11 | H48 | 117.9° | 120.0° |
| N11 | C30 | N12 | 125.8° | 120.0° |
| N11 | C30 | N13 | 115.1° | 120.0° |
| N12 | C30 | N13 | 119.1° | 120.0° |
| C30 | N12 | H49 | 120.0° | 119.9° |
| C30 | N12 | H50 | 120.0° | 120.0° |
| C30 | N13 | H51 | 120.0° | 120.0° |
| C30 | N13 | H52 | 120.0° | 120.1° |
| H49 | N12 | H50 | 120.0° | 120.1° |
| H51 | N13 | H52 | 120.0° | 120.0° |
| O4 | C31 | N14 | 123.0° | 120.0° |
| C32 | N14 | H53 | 120.1° | 120.0° |
| N14 | C32 | C33 | 112.1° | 109.5° |
| N14 | C32 | C37 | 111.1° | 109.4° |
| N14 | C32 | H54 | 107.5° | 109.5° |
| C32 | N14 | C31 | 119.8° | 120.0° |
| H53 | N14 | C31 | 120.1° | 120.0° |
| C33 | C32 | C37 | 112.5° | 109.4° |
| C33 | C32 | H54 | 106.6° | 109.5° |
| C32 | C33 | C34 | 114.7° | 109.5° |
| C32 | C33 | H55 | 108.1° | 109.5° |
| C32 | C33 | H56 | 108.1° | 109.5° |
| C37 | C32 | H54 | 106.6° | 109.5° |
| C32 | C37 | O5 | 121.2° | 120.0° |
| C32 | C37 | N18 | 115.9° | 120.0° |
| C34 | C33 | H55 | 108.2° | 109.5° |
| C34 | C33 | H56 | 108.2° | 109.5° |
| C33 | C34 | C35 | 110.8° | 109.5° |
| C33 | C34 | H57 | 109.1° | 109.5° |
| C33 | C34 | H58 | 109.2° | 109.5° |
| H55 | C33 | H56 | 109.5° | 109.5° |
| C35 | C34 | H57 | 109.2° | 109.5° |
| C35 | C34 | H58 | 109.1° | 109.5° |
| C34 | C35 | N15 | 111.4° | 109.4° |
| C34 | C35 | H59 | 109.0° | 109.5° |
| C34 | C35 | H60 | 109.0° | 109.5° |
| H57 | C34 | H58 | 109.5° | 109.5° |
| N15 | C35 | H59 | 109.0° | 109.5° |
| N15 | C35 | H60 | 109.0° | 109.5° |
| C35 | N15 | C36 | 117.9° | 120.0° |
| C35 | N15 | H61 | 121.1° | 120.0° |
| H59 | C35 | H60 | 109.5° | 109.5° |
| C36 | N15 | H61 | 121.0° | 120.0° |
| N15 | C36 | N16 | 111.3° | 120.0° |
| N15 | C36 | N17 | 128.9° | 120.0° |
| N16 | C36 | N17 | 119.8° | 120.0° |
| C36 | N16 | H62 | 120.0° | 120.0° |
| C36 | N16 | H63 | 120.0° | 120.0° |
| C36 | N17 | H64 | 120.0° | 120.0° |
| C36 | N17 | H65 | 120.0° | 120.0° |
| H62 | N16 | H63 | 120.0° | 120.0° |
| H64 | N17 | H65 | 120.0° | 120.0° |
| O5 | C37 | N18 | 122.8° | 120.0° |
| C38 | N18 | H66 | 119.6° | 120.0° |
| N18 | C38 | C39 | 111.0° | 109.5° |
| N18 | C38 | C43 | 107.4° | 109.5° |
| N18 | C38 | H67 | 109.5° | 109.4° |
| C38 | N18 | C37 | 120.8° | 120.0° |
| H66 | N18 | C37 | 119.6° | 120.0° |
| C39 | C38 | C43 | 112.2° | 109.5° |
| C39 | C38 | H67 | 108.3° | 109.5° |
| C38 | C39 | C40 | 112.9° | 109.5° |
| C38 | C39 | H68 | 108.6° | 109.5° |
| C38 | C39 | H69 | 108.6° | 109.4° |
| C43 | C38 | H67 | 108.4° | 109.5° |
| C38 | C43 | O6 | 120.8° | 120.0° |
| C38 | C43 | N22 | 116.1° | 120.0° |
| C40 | C39 | H68 | 108.6° | 109.5° |
| C40 | C39 | H69 | 108.6° | 109.5° |
| C39 | C40 | C41 | 112.1° | 109.5° |
| C39 | C40 | H70 | 108.8° | 109.5° |
| C39 | C40 | H71 | 108.8° | 109.5° |
| H68 | C39 | H69 | 109.4° | 109.4° |
| C41 | C40 | H70 | 108.8° | 109.5° |
| C41 | C40 | H71 | 108.8° | 109.5° |
| C40 | C41 | N19 | 112.0° | 109.5° |
| C40 | C41 | H72 | 108.9° | 109.5° |
| C40 | C41 | H73 | 108.9° | 109.5° |
| H70 | C40 | H71 | 109.5° | 109.4° |
| N19 | C41 | H72 | 108.8° | 109.5° |
| N19 | C41 | H73 | 108.8° | 109.5° |
| C41 | N19 | C42 | 119.5° | 120.0° |
| C41 | N19 | H74 | 120.2° | 120.1° |
| H72 | C41 | H73 | 109.5° | 109.4° |
| C42 | N19 | H74 | 120.2° | 119.9° |
| N19 | C42 | N20 | 128.9° | 120.0° |
| N19 | C42 | N21 | 113.2° | 120.0° |
| N20 | C42 | N21 | 117.9° | 120.0° |
| C42 | N20 | H75 | 120.0° | 120.0° |
| C42 | N20 | H76 | 120.0° | 120.0° |
| C42 | N21 | H77 | 120.0° | 120.0° |
| C42 | N21 | H78 | 120.0° | 120.0° |
| H75 | N20 | H76 | 120.0° | 120.0° |
| H77 | N21 | H78 | 120.0° | 120.0° |
| O6 | C43 | N22 | 123.0° | 120.0° |
| C44 | N22 | H79 | 119.4° | 120.0° |
| N22 | C44 | C45 | 110.1° | 109.5° |
| N22 | C44 | C49 | 111.5° | 109.5° |
| N22 | C44 | H80 | 109.1° | 109.5° |
| C44 | N22 | C43 | 121.3° | 120.0° |
| H79 | N22 | C43 | 119.3° | 120.0° |
| C45 | C44 | C49 | 109.7° | 109.4° |
| C45 | C44 | H80 | 108.2° | 109.5° |
| C44 | C45 | C46 | 110.8° | 109.5° |
| C44 | C45 | H81 | 109.1° | 109.5° |
| C44 | C45 | H82 | 109.2° | 109.5° |
| C49 | C44 | H80 | 108.1° | 109.5° |
| C44 | C49 | O7 | 120.4° | 120.0° |
| C44 | C49 | N26 | 116.6° | 120.0° |
| C46 | C45 | H81 | 109.1° | 109.4° |
| C46 | C45 | H82 | 109.1° | 109.5° |
| C45 | C46 | C47 | 110.1° | 109.5° |
| C45 | C46 | H83 | 109.3° | 109.4° |
| C45 | C46 | H84 | 109.3° | 109.5° |
| H81 | C45 | H82 | 109.5° | 109.4° |
| C47 | C46 | H83 | 109.3° | 109.4° |
| C47 | C46 | H84 | 109.3° | 109.5° |
| C46 | C47 | N23 | 112.0° | 109.5° |
| C46 | C47 | H85 | 108.8° | 109.4° |
| C46 | C47 | H86 | 108.8° | 109.5° |
| H83 | C46 | H84 | 109.5° | 109.4° |
| N23 | C47 | H85 | 108.8° | 109.5° |
| N23 | C47 | H86 | 108.8° | 109.5° |
| C47 | N23 | C48 | 116.1° | 120.0° |
| C47 | N23 | H87 | 121.9° | 120.0° |
| H85 | C47 | H86 | 109.5° | 109.5° |
| C48 | N23 | H87 | 122.0° | 120.0° |
| N23 | C48 | N24 | 111.7° | 120.0° |
| N23 | C48 | N25 | 128.8° | 120.0° |
| N24 | C48 | N25 | 119.5° | 120.0° |
| C48 | N24 | H88 | 120.0° | 120.0° |
| C48 | N24 | H89 | 120.0° | 120.0° |
| C48 | N25 | H90 | 120.0° | 120.1° |
| C48 | N25 | H91 | 120.0° | 120.0° |
| H88 | N24 | H89 | 120.0° | 120.0° |
| H90 | N25 | H91 | 120.0° | 120.0° |
| O7 | C49 | N26 | 123.0° | 120.0° |
| C50 | N26 | H92 | 119.9° | 120.0° |
| N26 | C50 | C51 | 111.3° | 109.5° |
| N26 | C50 | C55 | 108.3° | 109.5° |
| N26 | C50 | H93 | 108.0° | 109.5° |
| C50 | N26 | C49 | 120.2° | 120.0° |
| H92 | N26 | C49 | 119.9° | 120.0° |
| C51 | C50 | C55 | 115.1° | 109.5° |
| C51 | C50 | H93 | 106.9° | 109.5° |
| C50 | C51 | C52 | 115.0° | 109.5° |
| C50 | C51 | H94 | 108.1° | 109.4° |
| C50 | C51 | H95 | 108.1° | 109.5° |
| C55 | C50 | H93 | 107.0° | 109.5° |
| C50 | C55 | O8 | 120.4° | 120.0° |
| C50 | C55 | N30 | 115.8° | 120.0° |
| C52 | C51 | H94 | 108.1° | 109.5° |
| C52 | C51 | H95 | 108.1° | 109.5° |
| C51 | C52 | C53 | 113.1° | 109.5° |
| C51 | C52 | H96 | 108.6° | 109.4° |
| C51 | C52 | H97 | 108.6° | 109.4° |
| H94 | C51 | H95 | 109.4° | 109.5° |
| C53 | C52 | H96 | 108.6° | 109.5° |
| C53 | C52 | H97 | 108.6° | 109.5° |
| C52 | C53 | N27 | 112.0° | 109.5° |
| C52 | C53 | H98 | 108.8° | 109.4° |
| C52 | C53 | H99 | 108.8° | 109.5° |
| H96 | C52 | H97 | 109.5° | 109.5° |
| N27 | C53 | H98 | 108.8° | 109.5° |
| N27 | C53 | H99 | 108.8° | 109.5° |
| C53 | N27 | C54 | 125.8° | 120.0° |
| C53 | N27 | H100 | 117.1° | 119.9° |
| H98 | C53 | H99 | 109.5° | 109.5° |
| C54 | N27 | H100 | 117.1° | 120.0° |
| N27 | C54 | N28 | 114.7° | 120.0° |
| N27 | C54 | N29 | 120.8° | 120.0° |
| N28 | C54 | N29 | 124.5° | 120.0° |
| C54 | N28 | H101 | 120.0° | 119.9° |
| C54 | N28 | H102 | 120.0° | 119.9° |
| C54 | N29 | H103 | 120.0° | 120.0° |
| C54 | N29 | H104 | 120.0° | 120.0° |
| H101 | N28 | H102 | 120.0° | 120.1° |
| H103 | N29 | H104 | 120.0° | 120.0° |
| O8 | C55 | N30 | 122.9° | 120.0° |
| C56 | N30 | H105 | 117.4° | 120.0° |
| N30 | C56 | C57 | 112.7° | 109.4° |
| N30 | C56 | C61 | 110.7° | 109.5° |
| N30 | C56 | H106 | 108.1° | 109.4° |
| C56 | N30 | C55 | 125.1° | 120.0° |
| H105 | N30 | C55 | 117.5° | 120.0° |
| C57 | C56 | C61 | 110.7° | 109.5° |
| C57 | C56 | H106 | 107.2° | 109.5° |
| C56 | C57 | C58 | 114.6° | 109.5° |
| C56 | C57 | H107 | 108.2° | 109.4° |
| C56 | C57 | H108 | 108.2° | 109.4° |
| C61 | C56 | H106 | 107.3° | 109.5° |
| C56 | C61 | O9 | 120.2° | 120.0° |
| C56 | C61 | N34 | 116.4° | 120.0° |
| C58 | C57 | H107 | 108.2° | 109.5° |
| C58 | C57 | H108 | 108.2° | 109.5° |
| C57 | C58 | C59 | 110.9° | 109.4° |
| C57 | C58 | H109 | 109.1° | 109.5° |
| C57 | C58 | H110 | 109.1° | 109.4° |
| H107 | C57 | H108 | 109.5° | 109.5° |
| C59 | C58 | H109 | 109.1° | 109.5° |
| C59 | C58 | H110 | 109.1° | 109.5° |
| C58 | C59 | N31 | 112.6° | 109.4° |
| C58 | C59 | H111 | 108.7° | 109.5° |
| C58 | C59 | H112 | 108.7° | 109.5° |
| H109 | C58 | H110 | 109.5° | 109.5° |
| N31 | C59 | H111 | 108.7° | 109.4° |
| N31 | C59 | H112 | 108.7° | 109.5° |
| C59 | N31 | C60 | 119.8° | 120.0° |
| C59 | N31 | H113 | 120.1° | 120.0° |
| H111 | C59 | H112 | 109.5° | 109.5° |
| C60 | N31 | H113 | 120.1° | 120.0° |
| N31 | C60 | N32 | 119.1° | 120.0° |
| N31 | C60 | N33 | 113.8° | 120.0° |
| N32 | C60 | N33 | 127.1° | 120.0° |
| C60 | N32 | H114 | 120.0° | 120.0° |
| C60 | N32 | H115 | 120.0° | 119.9° |
| C60 | N33 | H116 | 120.0° | 120.0° |
| C60 | N33 | H117 | 120.0° | 120.0° |
| H114 | N32 | H115 | 120.0° | 120.1° |
| H116 | N33 | H117 | 120.0° | 120.0° |
| O9 | C61 | N34 | 123.4° | 119.9° |
| H118 | N34 | H119 | 120.0° | 120.0° |
| H118 | N34 | C61 | 120.0° | 120.0° |
| H119 | N34 | C61 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C9 | C8 | H8 | 120.1° | 119.7° |
| N1 | C9 | C8 | H9 | 120.1° | 119.8° |
| C9 | N1 | C10 | C7 | 30.7° | 50.9° |
| C9 | N1 | C10 | C11 | 174.3° | 179.6° |
| N1 | C9 | C8 | N3 | 64.2° | 54.1° |
| N1 | C9 | C8 | H6 | 55.9° | 66.0° |
| N1 | C9 | C8 | H7 | 175.7° | 173.8° |
| N1 | C9 | H8 | H9 | 119.7° | 120.5° |
| C9 | N1 | C10 | H10 | 89.4° | 170.6° |
| C9 | N1 | C10 | H11 | 150.8° | 68.8° |
| C9 | N1 | C11 | C12 | 9.2° | 0.4° |
| C9 | N1 | C11 | O1 | 164.6° | 179.7° |
| C9 | C8 | N3 | C7 | 32.6° | 63.6° |
| C8 | C9 | N1 | C10 | 30.0° | 51.1° |
| C9 | C8 | N3 | H6 | 120.1° | 120.5° |
| C9 | C8 | N3 | H7 | 120.1° | 119.5° |
| C9 | C8 | N3 | C1 | 129.9° | 172.2° |
| C9 | C8 | H6 | H7 | 119.6° | 120.1° |
| C8 | C9 | H8 | H9 | 119.7° | 120.5° |
| C8 | C9 | N1 | C11 | 155.7° | 128.5° |
| N3 | C7 | C10 | H4 | 120.2° | 119.8° |
| N3 | C7 | C10 | H5 | 120.2° | 120.1° |
| N3 | C7 | C10 | N1 | 62.5° | 53.8° |
| C7 | N3 | C1 | N2 | 134.3° | 124.3° |
| C7 | N3 | C8 | C1 | 162.5° | 124.2° |
| C7 | N3 | C1 | C2 | 51.7° | 55.8° |
| N3 | C7 | H4 | H5 | 119.4° | 120.1° |
| C7 | N3 | C8 | H6 | 87.5° | 56.9° |
| C7 | N3 | C8 | H7 | 152.8° | 176.9° |
| N3 | C7 | C10 | H10 | 57.7° | 173.5° |
| N3 | C7 | C10 | H11 | 177.4° | 65.9° |
| C7 | C10 | N1 | H10 | 120.1° | 119.7° |
| C7 | C10 | N1 | H11 | 120.1° | 119.7° |
| C10 | C7 | N3 | C8 | 28.5° | 63.4° |
| C10 | C7 | N3 | C1 | 169.8° | 172.4° |
| C10 | C7 | H4 | H5 | 119.3° | 120.2° |
| C7 | C10 | H10 | H11 | 119.6° | 120.5° |
| C7 | C10 | N1 | C11 | 143.6° | 128.8° |
| N1 | C10 | C7 | H4 | 177.3° | 173.6° |
| N1 | C10 | C7 | H5 | 57.7° | 66.3° |
| C10 | N1 | C9 | H8 | 150.1° | 68.6° |
| C10 | N1 | C9 | H9 | 90.0° | 170.9° |
| N1 | C10 | H10 | H11 | 119.6° | 120.4° |
| C10 | N1 | C11 | C12 | 177.0° | 180.0° |
| C10 | N1 | C11 | O1 | 9.1° | 0.1° |
| C6 | N2 | C1 | N3 | 172.4° | 179.8° |
| N2 | C6 | N4 | H3 | 180.0° | 179.9° |
| C6 | N2 | C1 | C2 | 0.9° | 0.1° |
| N2 | C6 | N4 | C3 | 0.6° | 0.1° |
| N2 | C1 | N3 | C8 | 26.2° | 0.2° |
| N2 | C1 | N3 | C2 | 174.0° | 179.9° |
| C1 | N2 | C6 | N4 | 0.2° | 0.1° |
| N2 | C1 | C2 | C3 | 0.7° | 0.1° |
| N2 | C1 | C2 | C4 | 176.7° | 180.0° |
| C1 | N2 | C6 | H3 | 179.8° | 180.0° |
| C8 | N3 | C1 | C2 | 147.8° | 180.0° |
| C8 | N3 | C7 | H4 | 148.7° | 177.0° |
| C8 | N3 | C7 | H5 | 91.7° | 56.9° |
| N3 | C8 | H6 | H7 | 119.6° | 120.0° |
| N3 | C8 | C9 | H8 | 175.7° | 65.5° |
| N3 | C8 | C9 | H9 | 55.8° | 173.9° |
| N3 | C1 | C2 | C3 | 172.7° | 179.8° |
| N3 | C1 | C2 | C4 | 3.3° | 0.1° |
| C1 | N3 | C7 | H4 | 49.6° | 52.8° |
| C1 | N3 | C7 | H5 | 70.0° | 67.2° |
| C1 | N3 | C8 | H6 | 110.0° | 67.3° |
| C1 | N3 | C8 | H7 | 9.7° | 52.7° |
| C6 | N4 | C3 | C2 | 0.8° | 0.1° |
| C6 | N4 | C3 | N5 | 178.9° | 179.9° |
| C1 | C2 | C3 | N4 | 0.2° | 0.1° |
| C1 | C2 | C3 | C4 | 177.4° | 179.9° |
| C1 | C2 | C3 | N5 | 178.7° | 179.9° |
| C1 | C2 | C4 | C5 | 177.2° | 179.9° |
| C1 | C2 | C4 | H1 | 2.8° | 0.2° |
| N4 | C3 | C2 | N5 | 178.4° | 180.0° |
| N4 | C3 | C2 | C4 | 177.1° | 180.0° |
| N4 | C3 | N5 | C5 | 177.4° | 180.0° |
| C3 | N4 | C6 | H3 | 179.4° | 180.0° |
| N4 | C3 | N5 | H12 | 2.6° | 0.0° |
| C3 | C2 | C4 | C5 | 1.1° | 0.1° |
| C2 | C3 | N5 | C5 | 1.0° | 0.0° |
| C3 | C2 | C4 | H1 | 178.9° | 180.0° |
| C2 | C3 | N5 | H12 | 179.0° | 180.0° |
| C4 | C2 | C3 | N5 | 1.3° | 0.0° |
| C2 | C4 | C5 | H1 | 180.0° | 179.9° |
| C2 | C4 | C5 | N5 | 0.5° | 0.1° |
| C2 | C4 | C5 | H2 | 179.6° | 179.9° |
| C3 | N5 | C5 | C4 | 0.3° | 0.1° |
| C3 | N5 | C5 | H12 | 180.0° | 179.9° |
| C3 | N5 | C5 | H2 | 179.6° | 179.9° |
| C4 | C5 | N5 | H2 | 180.0° | 180.0° |
| C4 | C5 | N5 | H12 | 179.6° | 180.0° |
| N5 | C5 | C4 | H1 | 179.5° | 180.0° |
| H1 | C4 | C5 | H2 | 0.4° | 0.0° |
| H2 | C5 | N5 | H12 | 0.4° | 0.0° |
| H4 | C7 | C10 | H10 | 62.6° | 66.7° |
| H4 | C7 | C10 | H11 | 57.2° | 53.9° |
| H5 | C7 | C10 | H10 | 177.9° | 53.4° |
| H5 | C7 | C10 | H11 | 62.4° | 174.0° |
| H6 | C8 | C9 | H8 | 64.2° | 174.4° |
| H6 | C8 | C9 | H9 | 176.0° | 53.8° |
| H7 | C8 | C9 | H8 | 55.6° | 54.1° |
| H7 | C8 | C9 | H9 | 64.3° | 66.4° |
| H8 | C9 | N1 | C11 | 35.7° | 111.8° |
| H9 | C9 | N1 | C11 | 84.2° | 8.8° |
| H10 | C10 | N1 | C11 | 96.2° | 9.0° |
| H11 | C10 | N1 | C11 | 23.5° | 111.5° |
| C12 | C11 | O1 | N1 | 173.7° | 179.9° |
| C11 | C12 | C13 | H13 | 120.5° | 119.9° |
| C11 | C12 | C13 | H14 | 120.5° | 120.0° |
| C11 | C12 | H13 | H14 | 118.4° | 119.9° |
| C11 | C12 | C13 | C14 | 172.1° | 180.0° |
| C11 | C12 | C13 | H15 | 67.4° | 60.0° |
| C11 | C12 | C13 | H16 | 51.5° | 60.0° |
| O1 | C11 | C12 | C13 | 23.3° | 0.0° |
| O1 | C11 | C12 | H13 | 97.2° | 120.0° |
| O1 | C11 | C12 | H14 | 143.8° | 120.0° |
| C13 | C12 | H13 | H14 | 118.4° | 120.1° |
| C12 | C13 | C14 | H15 | 120.6° | 120.1° |
| C12 | C13 | C14 | H16 | 120.6° | 120.0° |
| C12 | C13 | H15 | H16 | 118.3° | 120.0° |
| C12 | C13 | C14 | C15 | 148.6° | 180.0° |
| C12 | C13 | C14 | H17 | 28.1° | 60.0° |
| C12 | C13 | C14 | H18 | 90.9° | 60.0° |
| C13 | C12 | C11 | N1 | 162.8° | 180.0° |
| H13 | C12 | C13 | C14 | 51.6° | 60.0° |
| H13 | C12 | C13 | H15 | 172.1° | 179.9° |
| H13 | C12 | C13 | H16 | 69.0° | 60.0° |
| H13 | C12 | C11 | N1 | 76.7° | 60.0° |
| H14 | C12 | C13 | C14 | 67.5° | 60.0° |
| H14 | C12 | C13 | H15 | 53.1° | 60.0° |
| H14 | C12 | C13 | H16 | 172.0° | 180.0° |
| H14 | C12 | C11 | N1 | 42.3° | 59.9° |
| C14 | C13 | H15 | H16 | 118.3° | 119.9° |
| C13 | C14 | C15 | H17 | 120.5° | 120.0° |
| C13 | C14 | C15 | H18 | 120.5° | 120.0° |
| C13 | C14 | H17 | H18 | 118.4° | 120.0° |
| C13 | C14 | C15 | C16 | 164.9° | 180.0° |
| C13 | C14 | C15 | H19 | 44.1° | 60.0° |
| C13 | C14 | C15 | H20 | 74.2° | 60.0° |
| H15 | C13 | C14 | C15 | 90.8° | 59.9° |
| H15 | C13 | C14 | H17 | 148.6° | 179.9° |
| H15 | C13 | C14 | H18 | 29.7° | 60.1° |
| H16 | C13 | C14 | C15 | 28.0° | 60.0° |
| H16 | C13 | C14 | H17 | 92.5° | 60.0° |
| H16 | C13 | C14 | H18 | 148.5° | 180.0° |
| C15 | C14 | H17 | H18 | 118.4° | 120.0° |
| C14 | C15 | C16 | H19 | 120.9° | 120.0° |
| C14 | C15 | C16 | H20 | 120.8° | 120.0° |
| C14 | C15 | H19 | H20 | 117.3° | 120.0° |
| C14 | C15 | C16 | C17 | 136.6° | 180.0° |
| C14 | C15 | C16 | H21 | 102.8° | 60.0° |
| C14 | C15 | C16 | H22 | 16.1° | 60.0° |
| H17 | C14 | C15 | C16 | 74.6° | 60.0° |
| H17 | C14 | C15 | H19 | 164.6° | 180.0° |
| H17 | C14 | C15 | H20 | 46.3° | 60.0° |
| H18 | C14 | C15 | C16 | 44.4° | 60.0° |
| H18 | C14 | C15 | H19 | 76.5° | 60.0° |
| H18 | C14 | C15 | H20 | 165.3° | 180.0° |
| C16 | C15 | H19 | H20 | 117.3° | 120.0° |
| C15 | C16 | C17 | H21 | 120.5° | 120.0° |
| C15 | C16 | C17 | H22 | 120.5° | 120.0° |
| C15 | C16 | H21 | H22 | 118.4° | 120.0° |
| C15 | C16 | C17 | C18 | 139.0° | 180.0° |
| C15 | C16 | C17 | H23 | 100.3° | 60.0° |
| C15 | C16 | C17 | H24 | 18.3° | 60.0° |
| H19 | C15 | C16 | C17 | 15.7° | 60.0° |
| H19 | C15 | C16 | H21 | 136.3° | 180.0° |
| H19 | C15 | C16 | H22 | 104.8° | 60.0° |
| H20 | C15 | C16 | C17 | 102.5° | 60.0° |
| H20 | C15 | C16 | H21 | 18.0° | 59.9° |
| H20 | C15 | C16 | H22 | 137.0° | 180.0° |
| C17 | C16 | H21 | H22 | 118.4° | 120.0° |
| C16 | C17 | C18 | H23 | 120.7° | 120.0° |
| C16 | C17 | C18 | H24 | 120.7° | 120.0° |
| C16 | C17 | H23 | H24 | 117.8° | 120.0° |
| C16 | C17 | C18 | C19 | 149.5° | 180.0° |
| C16 | C17 | C18 | H25 | 90.0° | 60.0° |
| C16 | C17 | C18 | H26 | 29.1° | 60.0° |
| H21 | C16 | C17 | C18 | 18.5° | 60.0° |
| H21 | C16 | C17 | H23 | 139.2° | 180.0° |
| H21 | C16 | C17 | H24 | 102.2° | 60.0° |
| H22 | C16 | C17 | C18 | 100.5° | 60.0° |
| H22 | C16 | C17 | H23 | 20.2° | 60.0° |
| H22 | C16 | C17 | H24 | 138.8° | 180.0° |
| C18 | C17 | H23 | H24 | 117.9° | 120.0° |
| C17 | C18 | C19 | H25 | 120.5° | 120.0° |
| C17 | C18 | C19 | H26 | 120.5° | 120.1° |
| C17 | C18 | H25 | H26 | 118.6° | 120.0° |
| C17 | C18 | C19 | O2 | 84.9° | 0.0° |
| C17 | C18 | C19 | N6 | 98.0° | 180.0° |
| H23 | C17 | C18 | C19 | 28.8° | 60.0° |
| H23 | C17 | C18 | H25 | 149.3° | 180.0° |
| H23 | C17 | C18 | H26 | 91.6° | 60.0° |
| H24 | C17 | C18 | C19 | 89.8° | 60.0° |
| H24 | C17 | C18 | H25 | 30.7° | 60.0° |
| H24 | C17 | C18 | H26 | 149.8° | 180.0° |
| C19 | C18 | H25 | H26 | 118.5° | 120.0° |
| C18 | C19 | O2 | N6 | 177.0° | 180.0° |
| C18 | C19 | N6 | C20 | 50.3° | 180.0° |
| C18 | C19 | N6 | H27 | 129.7° | 0.0° |
| H25 | C18 | C19 | O2 | 154.6° | 120.0° |
| H25 | C18 | C19 | N6 | 22.5° | 60.0° |
| H26 | C18 | C19 | O2 | 35.6° | 120.0° |
| H26 | C18 | C19 | N6 | 141.6° | 60.0° |
| O2 | C19 | N6 | C20 | 132.6° | 0.0° |
| O2 | C19 | N6 | H27 | 47.4° | 180.0° |
| C20 | N6 | H27 | C19 | 180.0° | 180.0° |
| N6 | C20 | C21 | C25 | 130.8° | 120.0° |
| N6 | C20 | C21 | H28 | 115.0° | 120.0° |
| N6 | C20 | C25 | H28 | 118.1° | 120.0° |
| N6 | C20 | C21 | C22 | 140.3° | 65.0° |
| N6 | C20 | C21 | H29 | 98.8° | 175.0° |
| N6 | C20 | C21 | H30 | 19.6° | 55.0° |
| N6 | C20 | C25 | O3 | 157.7° | 0.0° |
| N6 | C20 | C25 | N10 | 24.7° | 180.0° |
| H27 | N6 | C20 | C21 | 99.5° | 94.9° |
| H27 | N6 | C20 | C25 | 132.7° | 25.0° |
| H27 | N6 | C20 | H28 | 15.0° | 145.1° |
| C21 | C20 | C25 | H28 | 114.2° | 120.0° |
| C20 | C21 | C22 | H29 | 120.8° | 120.0° |
| C20 | C21 | C22 | H30 | 120.8° | 120.0° |
| C20 | C21 | H29 | H30 | 117.5° | 120.0° |
| C20 | C21 | C22 | C23 | 178.7° | 180.0° |
| C20 | C21 | C22 | H31 | 58.5° | 60.0° |
| C20 | C21 | C22 | H32 | 61.1° | 60.0° |
| C21 | C20 | C25 | O3 | 30.0° | 120.0° |
| C21 | C20 | N6 | C19 | 80.6° | 85.0° |
| C21 | C20 | C25 | N10 | 152.3° | 60.0° |
| C25 | C20 | C21 | C22 | 88.8° | 175.0° |
| C25 | C20 | C21 | H29 | 32.0° | 55.0° |
| C25 | C20 | C21 | H30 | 150.4° | 65.0° |
| C20 | C25 | O3 | N10 | 177.5° | 180.0° |
| C20 | C25 | N10 | C26 | 156.9° | 180.0° |
| C20 | C25 | N10 | H40 | 23.1° | 0.0° |
| C25 | C20 | N6 | C19 | 47.3° | 155.0° |
| H28 | C20 | C21 | C22 | 25.4° | 55.0° |
| H28 | C20 | C21 | H29 | 146.2° | 65.0° |
| H28 | C20 | C21 | H30 | 95.4° | 175.0° |
| H28 | C20 | C25 | O3 | 84.2° | 120.0° |
| H28 | C20 | N6 | C19 | 165.0° | 35.0° |
| H28 | C20 | C25 | N10 | 93.5° | 60.0° |
| C22 | C21 | H29 | H30 | 117.5° | 120.0° |
| C21 | C22 | C23 | H31 | 120.2° | 120.0° |
| C21 | C22 | C23 | H32 | 120.2° | 120.1° |
| C21 | C22 | H31 | H32 | 119.4° | 120.1° |
| C21 | C22 | C23 | N7 | 142.0° | 180.0° |
| C21 | C22 | C23 | H33 | 21.6° | 60.0° |
| C21 | C22 | C23 | H34 | 97.6° | 60.0° |
| H29 | C21 | C22 | C23 | 60.5° | 60.0° |
| H29 | C21 | C22 | H31 | 179.3° | 180.0° |
| H29 | C21 | C22 | H32 | 59.7° | 60.0° |
| H30 | C21 | C22 | C23 | 57.9° | 60.0° |
| H30 | C21 | C22 | H31 | 62.3° | 60.0° |
| H30 | C21 | C22 | H32 | 178.1° | 180.0° |
| C23 | C22 | H31 | H32 | 119.3° | 120.0° |
| C22 | C23 | N7 | H33 | 120.4° | 120.0° |
| C22 | C23 | N7 | H34 | 120.4° | 120.0° |
| C22 | C23 | H33 | H34 | 118.8° | 120.0° |
| C22 | C23 | N7 | C24 | 86.2° | 180.0° |
| C22 | C23 | N7 | H35 | 93.8° | 0.0° |
| H31 | C22 | C23 | N7 | 97.8° | 60.0° |
| H31 | C22 | C23 | H33 | 141.8° | 180.0° |
| H31 | C22 | C23 | H34 | 22.6° | 60.0° |
| H32 | C22 | C23 | N7 | 21.7° | 60.0° |
| H32 | C22 | C23 | H33 | 98.7° | 60.0° |
| H32 | C22 | C23 | H34 | 142.1° | 179.9° |
| N7 | C23 | H33 | H34 | 118.7° | 120.0° |
| C23 | N7 | C24 | H35 | 180.0° | 179.9° |
| C23 | N7 | C24 | N8 | 42.9° | 0.0° |
| C23 | N7 | C24 | N9 | 137.9° | 180.0° |
| H33 | C23 | N7 | C24 | 34.2° | 60.0° |
| H33 | C23 | N7 | H35 | 145.8° | 119.9° |
| H34 | C23 | N7 | C24 | 153.4° | 60.0° |
| H34 | C23 | N7 | H35 | 26.6° | 120.0° |
| N7 | C24 | N8 | N9 | 179.1° | 179.9° |
| N7 | C24 | N8 | H36 | 179.1° | 0.1° |
| N7 | C24 | N8 | H37 | 0.9° | 180.0° |
| N7 | C24 | N9 | H38 | 179.3° | 180.0° |
| N7 | C24 | N9 | H39 | 0.7° | 0.0° |
| H35 | N7 | C24 | N8 | 137.1° | 179.9° |
| H35 | N7 | C24 | N9 | 42.1° | 0.0° |
| C24 | N8 | H36 | H37 | 180.0° | 179.9° |
| N8 | C24 | N9 | H38 | 0.0° | 0.1° |
| N8 | C24 | N9 | H39 | 180.0° | 179.9° |
| N9 | C24 | N8 | H36 | 0.0° | 180.0° |
| N9 | C24 | N8 | H37 | 180.0° | 0.1° |
| C24 | N9 | H38 | H39 | 180.0° | 180.0° |
| O3 | C25 | N10 | C26 | 20.6° | 0.0° |
| O3 | C25 | N10 | H40 | 159.4° | 180.0° |
| C26 | N10 | H40 | C25 | 180.0° | 180.0° |
| N10 | C26 | C27 | C31 | 121.4° | 120.0° |
| N10 | C26 | C27 | H41 | 120.3° | 119.9° |
| N10 | C26 | C31 | H41 | 119.8° | 119.9° |
| N10 | C26 | C27 | C28 | 112.6° | 65.0° |
| N10 | C26 | C27 | H42 | 126.9° | 175.0° |
| N10 | C26 | C27 | H43 | 7.9° | 55.0° |
| N10 | C26 | C31 | O4 | 5.7° | 0.1° |
| N10 | C26 | C31 | N14 | 176.0° | 180.0° |
| H40 | N10 | C26 | C27 | 49.2° | 95.0° |
| H40 | N10 | C26 | C31 | 71.9° | 25.0° |
| H40 | N10 | C26 | H41 | 168.9° | 145.0° |
| C27 | C26 | C31 | H41 | 118.3° | 120.0° |
| C26 | C27 | C28 | H42 | 120.5° | 120.0° |
| C26 | C27 | C28 | H43 | 120.5° | 120.0° |
| C26 | C27 | H42 | H43 | 118.5° | 120.0° |
| C26 | C27 | C28 | C29 | 137.5° | 180.0° |
| C26 | C27 | C28 | H44 | 17.2° | 60.0° |
| C26 | C27 | C28 | H45 | 102.2° | 60.0° |
| C27 | C26 | C31 | O4 | 116.2° | 120.0° |
| C27 | C26 | N10 | C25 | 130.8° | 85.0° |
| C27 | C26 | C31 | N14 | 62.1° | 59.9° |
| C31 | C26 | C27 | C28 | 126.0° | 175.0° |
| C31 | C26 | C27 | H42 | 5.5° | 55.0° |
| C31 | C26 | C27 | H43 | 113.5° | 65.0° |
| C26 | C31 | O4 | N14 | 178.1° | 179.9° |
| C26 | C31 | N14 | C32 | 168.5° | 180.0° |
| C26 | C31 | N14 | H53 | 11.5° | 0.1° |
| C31 | C26 | N10 | C25 | 108.1° | 154.9° |
| H41 | C26 | C27 | C28 | 7.6° | 54.9° |
| H41 | C26 | C27 | H42 | 112.9° | 65.0° |
| H41 | C26 | C27 | H43 | 128.1° | 175.0° |
| H41 | C26 | C31 | O4 | 125.5° | 120.0° |
| H41 | C26 | N10 | C25 | 11.1° | 35.0° |
| H41 | C26 | C31 | N14 | 56.3° | 60.1° |
| C28 | C27 | H42 | H43 | 118.6° | 120.0° |
| C27 | C28 | C29 | H44 | 120.3° | 120.0° |
| C27 | C28 | C29 | H45 | 120.3° | 120.0° |
| C27 | C28 | H44 | H45 | 119.2° | 120.0° |
| C27 | C28 | C29 | N11 | 173.7° | 179.9° |
| C27 | C28 | C29 | H46 | 66.0° | 60.0° |
| C27 | C28 | C29 | H47 | 53.5° | 60.0° |
| H42 | C27 | C28 | C29 | 102.0° | 60.0° |
| H42 | C27 | C28 | H44 | 137.7° | 180.0° |
| H42 | C27 | C28 | H45 | 18.3° | 60.0° |
| H43 | C27 | C28 | C29 | 17.1° | 60.0° |
| H43 | C27 | C28 | H44 | 103.2° | 60.0° |
| H43 | C27 | C28 | H45 | 137.3° | 180.0° |
| C29 | C28 | H44 | H45 | 119.1° | 120.0° |
| C28 | C29 | N11 | H46 | 120.2° | 120.1° |
| C28 | C29 | N11 | H47 | 120.2° | 120.0° |
| C28 | C29 | H46 | H47 | 119.3° | 120.0° |
| C28 | C29 | N11 | C30 | 172.2° | 180.0° |
| C28 | C29 | N11 | H48 | 7.8° | 0.1° |
| H44 | C28 | C29 | N11 | 53.4° | 60.0° |
| H44 | C28 | C29 | H46 | 173.7° | 180.0° |
| H44 | C28 | C29 | H47 | 66.8° | 59.9° |
| H45 | C28 | C29 | N11 | 66.0° | 60.0° |
| H45 | C28 | C29 | H46 | 54.3° | 60.0° |
| H45 | C28 | C29 | H47 | 173.8° | 179.9° |
| N11 | C29 | H46 | H47 | 119.3° | 119.9° |
| C29 | N11 | C30 | H48 | 180.0° | 179.9° |
| C29 | N11 | C30 | N12 | 177.4° | 0.1° |
| C29 | N11 | C30 | N13 | 1.4° | 179.9° |
| H46 | C29 | N11 | C30 | 52.0° | 59.9° |
| H46 | C29 | N11 | H48 | 128.0° | 120.0° |
| H47 | C29 | N11 | C30 | 67.5° | 60.0° |
| H47 | C29 | N11 | H48 | 112.5° | 120.0° |
| N11 | C30 | N12 | N13 | 178.8° | 180.0° |
| N11 | C30 | N12 | H49 | 178.8° | 0.0° |
| N11 | C30 | N12 | H50 | 1.2° | 180.0° |
| N11 | C30 | N13 | H51 | 178.9° | 180.0° |
| N11 | C30 | N13 | H52 | 1.0° | 0.0° |
| H48 | N11 | C30 | N12 | 2.6° | 180.0° |
| H48 | N11 | C30 | N13 | 178.6° | 0.0° |
| C30 | N12 | H49 | H50 | 180.0° | 179.9° |
| N12 | C30 | N13 | H51 | 0.0° | 0.0° |
| N12 | C30 | N13 | H52 | 180.0° | 180.0° |
| N13 | C30 | N12 | H49 | 0.0° | 180.0° |
| N13 | C30 | N12 | H50 | 180.0° | 0.0° |
| C30 | N13 | H51 | H52 | 180.0° | 179.9° |
| O4 | C31 | N14 | C32 | 9.7° | 0.1° |
| O4 | C31 | N14 | H53 | 170.3° | 180.0° |
| C32 | N14 | H53 | C31 | 180.0° | 179.9° |
| N14 | C32 | C33 | C37 | 126.2° | 120.0° |
| N14 | C32 | C33 | H54 | 117.3° | 120.0° |
| N14 | C32 | C37 | H54 | 116.8° | 120.0° |
| N14 | C32 | C33 | C34 | 62.6° | 65.0° |
| N14 | C32 | C33 | H55 | 58.1° | 174.9° |
| N14 | C32 | C33 | H56 | 176.6° | 54.9° |
| N14 | C32 | C37 | O5 | 26.4° | 0.0° |
| N14 | C32 | C37 | N18 | 150.4° | 180.0° |
| H53 | N14 | C32 | C33 | 10.2° | 94.9° |
| H53 | N14 | C32 | C37 | 116.7° | 25.0° |
| H53 | N14 | C32 | H54 | 127.0° | 145.0° |
| C33 | C32 | C37 | H54 | 116.5° | 120.0° |
| C32 | C33 | C34 | H55 | 120.8° | 120.0° |
| C32 | C33 | C34 | H56 | 120.8° | 120.0° |
| C32 | C33 | H55 | H56 | 117.6° | 120.0° |
| C32 | C33 | C34 | C35 | 158.9° | 180.0° |
| C32 | C33 | C34 | H57 | 38.7° | 60.0° |
| C32 | C33 | C34 | H58 | 80.9° | 60.0° |
| C33 | C32 | C37 | O5 | 100.4° | 120.0° |
| C33 | C32 | N14 | C31 | 169.8° | 85.0° |
| C33 | C32 | C37 | N18 | 82.9° | 60.0° |
| C37 | C32 | C33 | C34 | 63.5° | 175.0° |
| C37 | C32 | C33 | H55 | 175.7° | 55.0° |
| C37 | C32 | C33 | H56 | 57.3° | 65.0° |
| C32 | C37 | O5 | N18 | 176.5° | 180.0° |
| C32 | C37 | N18 | C38 | 176.1° | 180.0° |
| C32 | C37 | N18 | H66 | 3.9° | 0.0° |
| C37 | C32 | N14 | C31 | 63.2° | 155.1° |
| H54 | C32 | C33 | C34 | 180.0° | 55.0° |
| H54 | C32 | C33 | H55 | 59.2° | 65.0° |
| H54 | C32 | C33 | H56 | 59.2° | 175.0° |
| H54 | C32 | C37 | O5 | 143.2° | 120.0° |
| H54 | C32 | N14 | C31 | 53.0° | 35.0° |
| H54 | C32 | C37 | N18 | 33.6° | 60.0° |
| C34 | C33 | H55 | H56 | 117.6° | 120.0° |
| C33 | C34 | C35 | H57 | 120.2° | 120.0° |
| C33 | C34 | C35 | H58 | 120.2° | 120.0° |
| C33 | C34 | H57 | H58 | 119.4° | 120.0° |
| C33 | C34 | C35 | N15 | 164.9° | 180.0° |
| C33 | C34 | C35 | H59 | 74.8° | 60.0° |
| C33 | C34 | C35 | H60 | 44.6° | 60.0° |
| H55 | C33 | C34 | C35 | 80.3° | 60.0° |
| H55 | C33 | C34 | H57 | 159.5° | 180.0° |
| H55 | C33 | C34 | H58 | 39.8° | 60.0° |
| H56 | C33 | C34 | C35 | 38.1° | 60.0° |
| H56 | C33 | C34 | H57 | 82.1° | 60.0° |
| H56 | C33 | C34 | H58 | 158.3° | 180.0° |
| C35 | C34 | H57 | H58 | 119.4° | 120.0° |
| C34 | C35 | N15 | H59 | 120.3° | 120.0° |
| C34 | C35 | N15 | H60 | 120.3° | 120.0° |
| C34 | C35 | H59 | H60 | 119.1° | 120.1° |
| C34 | C35 | N15 | C36 | 97.0° | 180.0° |
| C34 | C35 | N15 | H61 | 83.0° | 0.0° |
| H57 | C34 | C35 | N15 | 44.7° | 60.0° |
| H57 | C34 | C35 | H59 | 165.0° | 180.0° |
| H57 | C34 | C35 | H60 | 75.6° | 59.9° |
| H58 | C34 | C35 | N15 | 74.9° | 60.0° |
| H58 | C34 | C35 | H59 | 45.4° | 60.0° |
| H58 | C34 | C35 | H60 | 164.8° | 180.0° |
| N15 | C35 | H59 | H60 | 119.1° | 120.0° |
| C35 | N15 | C36 | H61 | 180.0° | 179.9° |
| C35 | N15 | C36 | N16 | 164.0° | 0.0° |
| C35 | N15 | C36 | N17 | 17.3° | 180.0° |
| H59 | C35 | N15 | C36 | 142.7° | 60.0° |
| H59 | C35 | N15 | H61 | 37.3° | 120.0° |
| H60 | C35 | N15 | C36 | 23.3° | 60.0° |
| H60 | C35 | N15 | H61 | 156.7° | 120.0° |
| N15 | C36 | N16 | N17 | 178.9° | 180.0° |
| N15 | C36 | N16 | H62 | 178.9° | 0.1° |
| N15 | C36 | N16 | H63 | 1.2° | 179.9° |
| N15 | C36 | N17 | H64 | 178.7° | 0.0° |
| N15 | C36 | N17 | H65 | 1.4° | 180.0° |
| H61 | N15 | C36 | N16 | 16.0° | 179.9° |
| H61 | N15 | C36 | N17 | 162.7° | 0.0° |
| C36 | N16 | H62 | H63 | 180.0° | 179.9° |
| N16 | C36 | N17 | H64 | 0.0° | 179.9° |
| N16 | C36 | N17 | H65 | 180.0° | 0.0° |
| N17 | C36 | N16 | H62 | 0.0° | 180.0° |
| N17 | C36 | N16 | H63 | 180.0° | 0.1° |
| C36 | N17 | H64 | H65 | 180.0° | 180.0° |
| O5 | C37 | N18 | C38 | 0.6° | 0.0° |
| O5 | C37 | N18 | H66 | 179.4° | 180.0° |
| C38 | N18 | H66 | C37 | 180.0° | 180.0° |
| N18 | C38 | C39 | C43 | 120.2° | 120.0° |
| N18 | C38 | C39 | H67 | 120.2° | 119.9° |
| N18 | C38 | C43 | H67 | 118.2° | 120.0° |
| N18 | C38 | C39 | C40 | 39.1° | 65.0° |
| N18 | C38 | C39 | H68 | 159.7° | 175.0° |
| N18 | C38 | C39 | H69 | 81.4° | 55.1° |
| N18 | C38 | C43 | O6 | 52.2° | 0.0° |
| N18 | C38 | C43 | N22 | 124.1° | 180.0° |
| H66 | N18 | C38 | C39 | 35.6° | 95.0° |
| H66 | N18 | C38 | C43 | 87.5° | 25.0° |
| H66 | N18 | C38 | H67 | 155.1° | 145.0° |
| C39 | C38 | C43 | H67 | 119.5° | 120.0° |
| C38 | C39 | C40 | H68 | 120.5° | 120.0° |
| C38 | C39 | C40 | H69 | 120.5° | 120.0° |
| C38 | C39 | H68 | H69 | 118.4° | 119.9° |
| C38 | C39 | C40 | C41 | 116.2° | 180.0° |
| C38 | C39 | C40 | H70 | 123.5° | 60.0° |
| C38 | C39 | C40 | H71 | 4.2° | 60.0° |
| C39 | C38 | C43 | O6 | 70.0° | 120.0° |
| C39 | C38 | N18 | C37 | 144.4° | 85.0° |
| C39 | C38 | C43 | N22 | 113.6° | 60.0° |
| C43 | C38 | C39 | C40 | 159.4° | 175.0° |
| C43 | C38 | C39 | H68 | 80.1° | 55.0° |
| C43 | C38 | C39 | H69 | 38.9° | 65.0° |
| C38 | C43 | O6 | N22 | 176.1° | 180.0° |
| C38 | C43 | N22 | C44 | 173.1° | 180.0° |
| C38 | C43 | N22 | H79 | 6.9° | 0.0° |
| C43 | C38 | N18 | C37 | 92.5° | 155.0° |
| H67 | C38 | C39 | C40 | 81.1° | 55.0° |
| H67 | C38 | C39 | H68 | 39.5° | 65.0° |
| H67 | C38 | C39 | H69 | 158.4° | 175.0° |
| H67 | C38 | C43 | O6 | 170.4° | 120.0° |
| H67 | C38 | N18 | C37 | 24.9° | 35.0° |
| H67 | C38 | C43 | N22 | 5.9° | 60.0° |
| C40 | C39 | H68 | H69 | 118.4° | 120.0° |
| C39 | C40 | C41 | H70 | 120.4° | 120.0° |
| C39 | C40 | C41 | H71 | 120.4° | 120.0° |
| C39 | C40 | H70 | H71 | 118.8° | 120.0° |
| C39 | C40 | C41 | N19 | 88.7° | 180.0° |
| C39 | C40 | C41 | H72 | 150.9° | 60.0° |
| C39 | C40 | C41 | H73 | 31.7° | 60.0° |
| H68 | C39 | C40 | C41 | 4.4° | 60.0° |
| H68 | C39 | C40 | H70 | 116.0° | 180.0° |
| H68 | C39 | C40 | H71 | 124.8° | 60.0° |
| H69 | C39 | C40 | C41 | 123.3° | 60.0° |
| H69 | C39 | C40 | H70 | 2.9° | 60.0° |
| H69 | C39 | C40 | H71 | 116.3° | 180.0° |
| C41 | C40 | H70 | H71 | 118.8° | 120.0° |
| C40 | C41 | N19 | H72 | 120.4° | 120.0° |
| C40 | C41 | N19 | H73 | 120.4° | 120.0° |
| C40 | C41 | H72 | H73 | 118.9° | 120.0° |
| C40 | C41 | N19 | C42 | 174.6° | 180.0° |
| C40 | C41 | N19 | H74 | 5.4° | 0.1° |
| H70 | C40 | C41 | N19 | 31.6° | 60.0° |
| H70 | C40 | C41 | H72 | 88.7° | 180.0° |
| H70 | C40 | C41 | H73 | 152.0° | 60.1° |
| H71 | C40 | C41 | N19 | 150.9° | 59.9° |
| H71 | C40 | C41 | H72 | 30.5° | 60.1° |
| H71 | C40 | C41 | H73 | 88.7° | 180.0° |
| N19 | C41 | H72 | H73 | 118.8° | 120.0° |
| C41 | N19 | C42 | H74 | 180.0° | 179.9° |
| C41 | N19 | C42 | N20 | 14.2° | 0.1° |
| C41 | N19 | C42 | N21 | 165.9° | 180.0° |
| H72 | C41 | N19 | C42 | 54.2° | 60.0° |
| H72 | C41 | N19 | H74 | 125.8° | 120.0° |
| H73 | C41 | N19 | C42 | 65.0° | 59.9° |
| H73 | C41 | N19 | H74 | 115.0° | 120.0° |
| N19 | C42 | N20 | N21 | 179.9° | 179.9° |
| N19 | C42 | N20 | H75 | 179.9° | 0.1° |
| N19 | C42 | N20 | H76 | 0.1° | 180.0° |
| N19 | C42 | N21 | H77 | 179.9° | 180.0° |
| N19 | C42 | N21 | H78 | 0.1° | 0.0° |
| H74 | N19 | C42 | N20 | 165.8° | 180.0° |
| H74 | N19 | C42 | N21 | 14.1° | 0.1° |
| C42 | N20 | H75 | H76 | 180.0° | 179.9° |
| N20 | C42 | N21 | H77 | 0.0° | 0.1° |
| N20 | C42 | N21 | H78 | 180.0° | 180.0° |
| N21 | C42 | N20 | H75 | 0.0° | 180.0° |
| N21 | C42 | N20 | H76 | 180.0° | 0.1° |
| C42 | N21 | H77 | H78 | 179.9° | 180.0° |
| O6 | C43 | N22 | C44 | 10.6° | 0.0° |
| O6 | C43 | N22 | H79 | 169.4° | 180.0° |
| C44 | N22 | H79 | C43 | 180.0° | 179.9° |
| N22 | C44 | C45 | C49 | 123.0° | 120.0° |
| N22 | C44 | C45 | H80 | 119.2° | 120.0° |
| N22 | C44 | C49 | H80 | 120.0° | 120.0° |
| N22 | C44 | C45 | C46 | 74.5° | 65.0° |
| N22 | C44 | C45 | H81 | 165.3° | 175.0° |
| N22 | C44 | C45 | H82 | 45.7° | 55.0° |
| N22 | C44 | C49 | O7 | 40.1° | 0.0° |
| N22 | C44 | C49 | N26 | 140.4° | 180.0° |
| H79 | N22 | C44 | C45 | 5.1° | 95.0° |
| H79 | N22 | C44 | C49 | 116.9° | 25.0° |
| H79 | N22 | C44 | H80 | 123.7° | 145.0° |
| C45 | C44 | C49 | H80 | 117.8° | 120.0° |
| C44 | C45 | C46 | H81 | 120.2° | 120.0° |
| C44 | C45 | C46 | H82 | 120.2° | 120.0° |
| C44 | C45 | H81 | H82 | 119.4° | 120.0° |
| C44 | C45 | C46 | C47 | 169.3° | 180.0° |
| C44 | C45 | C46 | H83 | 70.6° | 60.0° |
| C44 | C45 | C46 | H84 | 49.2° | 59.9° |
| C45 | C44 | C49 | O7 | 82.1° | 120.0° |
| C45 | C44 | N22 | C43 | 174.9° | 85.0° |
| C45 | C44 | C49 | N26 | 97.4° | 60.0° |
| C49 | C44 | C45 | C46 | 162.5° | 175.0° |
| C49 | C44 | C45 | H81 | 42.3° | 55.0° |
| C49 | C44 | C45 | H82 | 77.3° | 65.0° |
| C44 | C49 | O7 | N26 | 179.5° | 180.0° |
| C44 | C49 | N26 | C50 | 156.8° | 180.0° |
| C44 | C49 | N26 | H92 | 23.2° | 0.1° |
| C49 | C44 | N22 | C43 | 63.1° | 155.0° |
| H80 | C44 | C45 | C46 | 44.8° | 55.0° |
| H80 | C44 | C45 | H81 | 75.4° | 65.0° |
| H80 | C44 | C45 | H82 | 164.9° | 175.0° |
| H80 | C44 | C49 | O7 | 160.1° | 120.0° |
| H80 | C44 | N22 | C43 | 56.3° | 35.0° |
| H80 | C44 | C49 | N26 | 20.4° | 60.0° |
| C46 | C45 | H81 | H82 | 119.4° | 120.0° |
| C45 | C46 | C47 | H83 | 120.1° | 120.0° |
| C45 | C46 | C47 | H84 | 120.1° | 120.1° |
| C45 | C46 | H83 | H84 | 119.8° | 120.0° |
| C45 | C46 | C47 | N23 | 161.9° | 180.0° |
| C45 | C46 | C47 | H85 | 77.7° | 60.0° |
| C45 | C46 | C47 | H86 | 41.5° | 60.0° |
| H81 | C45 | C46 | C47 | 49.1° | 60.0° |
| H81 | C45 | C46 | H83 | 169.2° | 179.9° |
| H81 | C45 | C46 | H84 | 71.0° | 60.1° |
| H82 | C45 | C46 | C47 | 70.5° | 59.9° |
| H82 | C45 | C46 | H83 | 49.6° | 60.0° |
| H82 | C45 | C46 | H84 | 169.4° | 180.0° |
| C47 | C46 | H83 | H84 | 119.7° | 120.0° |
| C46 | C47 | N23 | H85 | 120.4° | 119.9° |
| C46 | C47 | N23 | H86 | 120.4° | 120.0° |
| C46 | C47 | H85 | H86 | 118.8° | 120.0° |
| C46 | C47 | N23 | C48 | 83.2° | 180.0° |
| C46 | C47 | N23 | H87 | 96.9° | 0.1° |
| H83 | C46 | C47 | N23 | 41.8° | 60.0° |
| H83 | C46 | C47 | H85 | 162.2° | 180.0° |
| H83 | C46 | C47 | H86 | 78.6° | 60.0° |
| H84 | C46 | C47 | N23 | 78.0° | 59.9° |
| H84 | C46 | C47 | H85 | 42.4° | 60.0° |
| H84 | C46 | C47 | H86 | 161.6° | 179.9° |
| N23 | C47 | H85 | H86 | 118.8° | 120.0° |
| C47 | N23 | C48 | H87 | 180.0° | 179.9° |
| C47 | N23 | C48 | N24 | 175.6° | 0.0° |
| C47 | N23 | C48 | N25 | 3.8° | 179.9° |
| H85 | C47 | N23 | C48 | 37.2° | 60.0° |
| H85 | C47 | N23 | H87 | 142.8° | 120.0° |
| H86 | C47 | N23 | C48 | 156.5° | 60.0° |
| H86 | C47 | N23 | H87 | 23.5° | 119.9° |
| N23 | C48 | N24 | N25 | 179.4° | 179.9° |
| N23 | C48 | N24 | H88 | 179.5° | 0.1° |
| N23 | C48 | N24 | H89 | 0.6° | 180.0° |
| N23 | C48 | N25 | H90 | 179.3° | 180.0° |
| N23 | C48 | N25 | H91 | 0.7° | 0.1° |
| H87 | N23 | C48 | N24 | 4.4° | 179.9° |
| H87 | N23 | C48 | N25 | 176.2° | 0.0° |
| C48 | N24 | H88 | H89 | 180.0° | 179.9° |
| N24 | C48 | N25 | H90 | 0.0° | 0.1° |
| N24 | C48 | N25 | H91 | 180.0° | 180.0° |
| N25 | C48 | N24 | H88 | 0.0° | 180.0° |
| N25 | C48 | N24 | H89 | 180.0° | 0.1° |
| C48 | N25 | H90 | H91 | 180.0° | 179.9° |
| O7 | C49 | N26 | C50 | 22.7° | 0.0° |
| O7 | C49 | N26 | H92 | 157.3° | 180.0° |
| C50 | N26 | H92 | C49 | 180.0° | 179.9° |
| N26 | C50 | C51 | C55 | 123.7° | 120.0° |
| N26 | C50 | C51 | H93 | 117.7° | 120.0° |
| N26 | C50 | C55 | H93 | 116.1° | 120.0° |
| N26 | C50 | C51 | C52 | 147.4° | 65.0° |
| N26 | C50 | C51 | H94 | 26.6° | 175.0° |
| N26 | C50 | C51 | H95 | 91.8° | 55.0° |
| N26 | C50 | C55 | O8 | 69.6° | 0.0° |
| N26 | C50 | C55 | N30 | 99.9° | 180.0° |
| H92 | N26 | C50 | C51 | 9.5° | 95.0° |
| H92 | N26 | C50 | C55 | 118.0° | 25.0° |
| H92 | N26 | C50 | H93 | 126.6° | 145.0° |
| C51 | C50 | C55 | H93 | 118.6° | 120.0° |
| C50 | C51 | C52 | H94 | 120.8° | 120.0° |
| C50 | C51 | C52 | H95 | 120.8° | 120.0° |
| C50 | C51 | H94 | H95 | 117.5° | 120.0° |
| C50 | C51 | C52 | C53 | 115.2° | 180.0° |
| C50 | C51 | C52 | H96 | 5.3° | 60.0° |
| C50 | C51 | C52 | H97 | 124.2° | 60.0° |
| C51 | C50 | C55 | O8 | 55.7° | 120.0° |
| C51 | C50 | N26 | C49 | 170.5° | 85.0° |
| C51 | C50 | C55 | N30 | 134.8° | 60.0° |
| C55 | C50 | C51 | C52 | 23.7° | 175.0° |
| C55 | C50 | C51 | H94 | 97.1° | 55.0° |
| C55 | C50 | C51 | H95 | 144.5° | 65.0° |
| C50 | C55 | O8 | N30 | 168.7° | 180.0° |
| C50 | C55 | N30 | C56 | 83.2° | 180.0° |
| C50 | C55 | N30 | H105 | 96.8° | 0.0° |
| C55 | C50 | N26 | C49 | 62.0° | 155.0° |
| H93 | C50 | C51 | C52 | 94.9° | 55.0° |
| H93 | C50 | C51 | H94 | 144.3° | 65.0° |
| H93 | C50 | C51 | H95 | 25.9° | 175.0° |
| H93 | C50 | C55 | O8 | 174.3° | 120.0° |
| H93 | C50 | N26 | C49 | 53.4° | 35.0° |
| H93 | C50 | C55 | N30 | 16.2° | 60.0° |
| C52 | C51 | H94 | H95 | 117.5° | 120.0° |
| C51 | C52 | C53 | H96 | 120.5° | 120.0° |
| C51 | C52 | C53 | H97 | 120.5° | 119.9° |
| C51 | C52 | H96 | H97 | 118.4° | 119.9° |
| C51 | C52 | C53 | N27 | 147.9° | 180.0° |
| C51 | C52 | C53 | H98 | 27.6° | 60.0° |
| C51 | C52 | C53 | H99 | 91.7° | 60.0° |
| H94 | C51 | C52 | C53 | 123.9° | 60.0° |
| H94 | C51 | C52 | H96 | 115.5° | 180.0° |
| H94 | C51 | C52 | H97 | 3.4° | 60.0° |
| H95 | C51 | C52 | C53 | 5.6° | 60.0° |
| H95 | C51 | C52 | H96 | 126.1° | 60.0° |
| H95 | C51 | C52 | H97 | 114.9° | 180.0° |
| C53 | C52 | H96 | H97 | 118.4° | 120.0° |
| C52 | C53 | N27 | H98 | 120.4° | 120.0° |
| C52 | C53 | N27 | H99 | 120.4° | 120.0° |
| C52 | C53 | H98 | H99 | 118.8° | 120.0° |
| C52 | C53 | N27 | C54 | 66.7° | 180.0° |
| C52 | C53 | N27 | H100 | 113.2° | 0.0° |
| H96 | C52 | C53 | N27 | 91.5° | 60.0° |
| H96 | C52 | C53 | H98 | 148.1° | 180.0° |
| H96 | C52 | C53 | H99 | 28.9° | 60.0° |
| H97 | C52 | C53 | N27 | 27.4° | 60.0° |
| H97 | C52 | C53 | H98 | 93.0° | 60.0° |
| H97 | C52 | C53 | H99 | 147.8° | 179.9° |
| N27 | C53 | H98 | H99 | 118.9° | 120.0° |
| C53 | N27 | C54 | H100 | 180.0° | 179.9° |
| C53 | N27 | C54 | N28 | 57.3° | 0.1° |
| C53 | N27 | C54 | N29 | 125.8° | 180.0° |
| H98 | C53 | N27 | C54 | 172.9° | 60.0° |
| H98 | C53 | N27 | H100 | 7.1° | 120.0° |
| H99 | C53 | N27 | C54 | 53.6° | 59.9° |
| H99 | C53 | N27 | H100 | 126.4° | 120.0° |
| N27 | C54 | N28 | N29 | 176.7° | 180.0° |
| N27 | C54 | N28 | H101 | 176.7° | 0.0° |
| N27 | C54 | N28 | H102 | 3.3° | 180.0° |
| N27 | C54 | N29 | H103 | 176.5° | 180.0° |
| N27 | C54 | N29 | H104 | 3.5° | 0.1° |
| H100 | N27 | C54 | N28 | 122.6° | 180.0° |
| H100 | N27 | C54 | N29 | 54.2° | 0.0° |
| C54 | N28 | H101 | H102 | 180.0° | 180.0° |
| N28 | C54 | N29 | H103 | 0.0° | 0.0° |
| N28 | C54 | N29 | H104 | 180.0° | 180.0° |
| N29 | C54 | N28 | H101 | 0.0° | 180.0° |
| N29 | C54 | N28 | H102 | 180.0° | 0.0° |
| C54 | N29 | H103 | H104 | 180.0° | 180.0° |
| O8 | C55 | N30 | C56 | 107.5° | 0.0° |
| O8 | C55 | N30 | H105 | 72.5° | 179.9° |
| C56 | N30 | H105 | C55 | 180.0° | 179.9° |
| N30 | C56 | C57 | C61 | 124.6° | 120.0° |
| N30 | C56 | C57 | H106 | 118.8° | 119.9° |
| N30 | C56 | C61 | H106 | 117.7° | 120.0° |
| N30 | C56 | C57 | C58 | 77.9° | 65.0° |
| N30 | C56 | C57 | H107 | 161.3° | 175.0° |
| N30 | C56 | C57 | H108 | 42.8° | 55.0° |
| N30 | C56 | C61 | O9 | 115.2° | 0.0° |
| N30 | C56 | C61 | N34 | 64.7° | 180.0° |
| H105 | N30 | C56 | C57 | 125.9° | 25.1° |
| H105 | N30 | C56 | C61 | 109.5° | 95.0° |
| H105 | N30 | C56 | H106 | 7.7° | 145.0° |
| C57 | C56 | C61 | H106 | 116.6° | 120.0° |
| C56 | C57 | C58 | H107 | 120.8° | 119.9° |
| C56 | C57 | C58 | H108 | 120.8° | 120.0° |
| C56 | C57 | H107 | H108 | 117.7° | 119.9° |
| C56 | C57 | C58 | C59 | 175.2° | 180.0° |
| C56 | C57 | C58 | H109 | 55.0° | 60.0° |
| C56 | C57 | C58 | H110 | 64.6° | 60.0° |
| C57 | C56 | C61 | O9 | 10.5° | 120.0° |
| C57 | C56 | N30 | C55 | 54.0° | 155.0° |
| C57 | C56 | C61 | N34 | 169.6° | 60.0° |
| C61 | C56 | C57 | C58 | 157.5° | 175.0° |
| C61 | C56 | C57 | H107 | 36.8° | 55.0° |
| C61 | C56 | C57 | H108 | 81.7° | 65.0° |
| C56 | C61 | O9 | N34 | 179.9° | 180.0° |
| C56 | C61 | N34 | H118 | 179.9° | 0.0° |
| C56 | C61 | N34 | H119 | 0.1° | 180.0° |
| C61 | C56 | N30 | C55 | 70.5° | 85.0° |
| H106 | C56 | C57 | C58 | 40.8° | 54.9° |
| H106 | C56 | C57 | H107 | 79.9° | 65.1° |
| H106 | C56 | C57 | H108 | 161.6° | 175.0° |
| H106 | C56 | C61 | O9 | 127.1° | 120.0° |
| H106 | C56 | N30 | C55 | 172.3° | 35.1° |
| H106 | C56 | C61 | N34 | 53.0° | 60.0° |
| C58 | C57 | H107 | H108 | 117.7° | 120.1° |
| C57 | C58 | C59 | H109 | 120.2° | 120.0° |
| C57 | C58 | C59 | H110 | 120.2° | 119.9° |
| C57 | C58 | H109 | H110 | 119.4° | 120.0° |
| C57 | C58 | C59 | N31 | 73.5° | 180.0° |
| C57 | C58 | C59 | H111 | 166.1° | 60.0° |
| C57 | C58 | C59 | H112 | 47.0° | 60.0° |
| H107 | C57 | C58 | C59 | 64.1° | 60.0° |
| H107 | C57 | C58 | H109 | 175.7° | 180.0° |
| H107 | C57 | C58 | H110 | 56.2° | 59.9° |
| H108 | C57 | C58 | C59 | 54.4° | 60.1° |
| H108 | C57 | C58 | H109 | 65.8° | 60.0° |
| H108 | C57 | C58 | H110 | 174.6° | 180.0° |
| C59 | C58 | H109 | H110 | 119.3° | 120.0° |
| C58 | C59 | N31 | H111 | 120.5° | 120.0° |
| C58 | C59 | N31 | H112 | 120.4° | 120.0° |
| C58 | C59 | H111 | H112 | 118.6° | 120.0° |
| C58 | C59 | N31 | C60 | 176.3° | 180.0° |
| C58 | C59 | N31 | H113 | 3.7° | 0.0° |
| H109 | C58 | C59 | N31 | 46.8° | 60.0° |
| H109 | C58 | C59 | H111 | 73.7° | 179.9° |
| H109 | C58 | C59 | H112 | 167.2° | 60.0° |
| H110 | C58 | C59 | N31 | 166.3° | 60.0° |
| H110 | C58 | C59 | H111 | 45.8° | 59.9° |
| H110 | C58 | C59 | H112 | 73.2° | 180.0° |
| N31 | C59 | H111 | H112 | 118.6° | 120.0° |
| C59 | N31 | C60 | H113 | 180.0° | 179.9° |
| C59 | N31 | C60 | N32 | 146.0° | 0.1° |
| C59 | N31 | C60 | N33 | 34.0° | 180.0° |
| H111 | C59 | N31 | C60 | 55.8° | 60.1° |
| H111 | C59 | N31 | H113 | 124.2° | 120.0° |
| H112 | C59 | N31 | C60 | 63.3° | 60.0° |
| H112 | C59 | N31 | H113 | 116.7° | 119.9° |
| N31 | C60 | N32 | N33 | 179.9° | 179.9° |
| N31 | C60 | N32 | H114 | 179.9° | 0.1° |
| N31 | C60 | N32 | H115 | 0.1° | 180.0° |
| N31 | C60 | N33 | H116 | 179.9° | 180.0° |
| N31 | C60 | N33 | H117 | 0.1° | 0.1° |
| H113 | N31 | C60 | N32 | 34.0° | 180.0° |
| H113 | N31 | C60 | N33 | 146.1° | 0.1° |
| C60 | N32 | H114 | H115 | 180.0° | 180.0° |
| N32 | C60 | N33 | H116 | 0.0° | 0.0° |
| N32 | C60 | N33 | H117 | 180.0° | 180.0° |
| N33 | C60 | N32 | H114 | 0.0° | 180.0° |
| N33 | C60 | N32 | H115 | 180.0° | 0.0° |
| C60 | N33 | H116 | H117 | 180.0° | 180.0° |
| O9 | C61 | N34 | H118 | 0.0° | 180.0° |
| O9 | C61 | N34 | H119 | 180.0° | 0.0° |
| H118 | N34 | H119 | C61 | 180.0° | 180.0° |
