PRD_000939
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 0.00Å | |
| C1 | C2 | sing | 1.51Å | 0.00Å | |
| C2 | H1 | sing | 1.09Å | 0.00Å | |
| C2 | H2 | sing | 1.09Å | 0.00Å | |
| C2 | H3 | sing | 1.09Å | 0.00Å | |
| N1 | C3 | sing | 1.47Å | 0.00Å | |
| N1 | H4 | sing | 0.97Å | 0.00Å | |
| C3 | C4 | sing | 1.51Å | 0.00Å | |
| C3 | C5 | sing | 1.53Å | 0.00Å | |
| C3 | H5 | sing | 1.09Å | 0.00Å | |
| C4 | O2 | doub | 1.21Å | 0.00Å | |
| C5 | C6 | sing | 1.53Å | 0.00Å | |
| C5 | H6 | sing | 1.09Å | 0.00Å | |
| C5 | H7 | sing | 1.09Å | 0.00Å | |
| C6 | C7 | sing | 1.53Å | 0.00Å | |
| C6 | H8 | sing | 1.09Å | 0.00Å | |
| C6 | H9 | sing | 1.09Å | 0.00Å | |
| C7 | C8 | sing | 1.53Å | 0.00Å | |
| C7 | H10 | sing | 1.09Å | 0.00Å | |
| C7 | H11 | sing | 1.09Å | 0.00Å | |
| C8 | N2 | sing | 1.47Å | 0.00Å | |
| C8 | H12 | sing | 1.09Å | 0.00Å | |
| C8 | H13 | sing | 1.09Å | 0.00Å | |
| N2 | H14 | sing | 1.01Å | 0.00Å | |
| N2 | H15 | sing | 1.01Å | 0.00Å | |
| N2 | H16 | sing | 1.01Å | 0.00Å | |
| N3 | C9 | sing | 1.47Å | 1.49Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.24Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| N4 | C15 | sing | 1.47Å | 1.46Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | O4 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | N5 | sing | 1.47Å | 1.46Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| N5 | C20 | sing | 1.37Å | 1.33Å | |
| N5 | H36 | sing | 0.97Å | 1.00Å | |
| C20 | N6 | sing | 1.33Å | 1.33Å | |
| C20 | N7 | doub | 1.33Å | 1.33Å | |
| N6 | H37 | sing | 0.97Å | 1.00Å | |
| N6 | H38 | sing | 0.97Å | 1.00Å | |
| N7 | H39 | sing | 0.97Å | 1.00Å | |
| N7 | H40 | sing | 0.97Å | 1.00Å | |
| N8 | C21 | sing | 1.47Å | 1.47Å | |
| N8 | C25 | sing | 1.47Å | 1.48Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | C23 | sing | 1.54Å | 1.53Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | O5 | doub | 1.21Å | 1.23Å | |
| C23 | C24 | sing | 1.55Å | 1.49Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.55Å | 1.50Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| N9 | C26 | sing | 1.46Å | 1.46Å | |
| N9 | H48 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.53Å | |
| C26 | C28 | sing | 1.53Å | 1.54Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | O6 | doub | 1.21Å | 1.23Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C28 | C30 | sing | 1.53Å | 1.52Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C30 | H55 | sing | 1.09Å | 1.10Å | |
| C30 | H56 | sing | 1.09Å | 1.10Å | |
| N10 | C31 | sing | 1.46Å | 1.46Å | |
| N10 | H57 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.51Å | 1.53Å | |
| C31 | C33 | sing | 1.53Å | 1.54Å | |
| C31 | H58 | sing | 1.09Å | 1.10Å | |
| C32 | O7 | doub | 1.21Å | 1.23Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C33 | H59 | sing | 1.09Å | 1.10Å | |
| C33 | H60 | sing | 1.09Å | 1.10Å | |
| C34 | H61 | sing | 1.09Å | 1.10Å | |
| C34 | H62 | sing | 1.09Å | 1.10Å | |
| C34 | H63 | sing | 1.09Å | 1.10Å | |
| N11 | C35 | sing | 1.46Å | 1.46Å | |
| N11 | H64 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.52Å | |
| C35 | C37 | sing | 1.53Å | 1.53Å | |
| C35 | H65 | sing | 1.09Å | 1.10Å | |
| C36 | O8 | doub | 1.21Å | 1.23Å | |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| C37 | H66 | sing | 1.09Å | 1.10Å | |
| C37 | H67 | sing | 1.09Å | 1.10Å | |
| C38 | S1 | sing | 1.81Å | 1.81Å | |
| C38 | H68 | sing | 1.09Å | 1.10Å | |
| C38 | H69 | sing | 1.09Å | 1.10Å | |
| S1 | C39 | sing | 1.81Å | 1.79Å | |
| C39 | H70 | sing | 1.09Å | 1.10Å | |
| C39 | H71 | sing | 1.09Å | 1.10Å | |
| C39 | H72 | sing | 1.09Å | 1.10Å | |
| N12 | C40 | sing | 1.46Å | 1.46Å | |
| N12 | H73 | sing | 0.97Å | 1.00Å | |
| C40 | C41 | sing | 1.51Å | 1.53Å | |
| C40 | C42 | sing | 1.53Å | 1.53Å | |
| C40 | H74 | sing | 1.09Å | 1.10Å | |
| C41 | O9 | doub | 1.21Å | 1.23Å | |
| C42 | C43 | sing | 1.53Å | 1.52Å | |
| C42 | C44 | sing | 1.53Å | 1.52Å | |
| C42 | H75 | sing | 1.09Å | 1.10Å | |
| C43 | H76 | sing | 1.09Å | 1.10Å | |
| C43 | H77 | sing | 1.09Å | 1.10Å | |
| C43 | H78 | sing | 1.09Å | 1.10Å | |
| C44 | H79 | sing | 1.09Å | 1.10Å | |
| C44 | H80 | sing | 1.09Å | 1.10Å | |
| C44 | H81 | sing | 1.09Å | 1.10Å | |
| N13 | C45 | sing | 1.46Å | 1.46Å | |
| N13 | H82 | sing | 0.97Å | 1.00Å | |
| C45 | C46 | sing | 1.51Å | 1.52Å | |
| C45 | C47 | sing | 1.53Å | 1.52Å | |
| C45 | H83 | sing | 1.09Å | 1.10Å | |
| C46 | O10 | doub | 1.21Å | 1.23Å | |
| C47 | C48 | sing | 1.53Å | 1.51Å | |
| C47 | H84 | sing | 1.09Å | 1.10Å | |
| C47 | H85 | sing | 1.09Å | 1.10Å | |
| C48 | C49 | sing | 1.53Å | 1.52Å | |
| C48 | H86 | sing | 1.09Å | 1.10Å | |
| C48 | H87 | sing | 1.09Å | 1.10Å | |
| C49 | N14 | sing | 1.47Å | 1.46Å | |
| C49 | H88 | sing | 1.09Å | 1.10Å | |
| C49 | H89 | sing | 1.09Å | 1.10Å | |
| N14 | C50 | sing | 1.37Å | 1.33Å | |
| N14 | H90 | sing | 0.97Å | 1.00Å | |
| C50 | N15 | sing | 1.33Å | 1.33Å | |
| C50 | N16 | doub | 1.33Å | 1.33Å | |
| N15 | H91 | sing | 0.97Å | 1.00Å | |
| N15 | H92 | sing | 0.97Å | 1.00Å | |
| N16 | H93 | sing | 0.97Å | 1.00Å | |
| N16 | H94 | sing | 0.97Å | 1.00Å | |
| N17 | C51 | sing | 1.47Å | 1.46Å | |
| N17 | C55 | sing | 1.47Å | 1.48Å | |
| C51 | C52 | sing | 1.51Å | 1.53Å | |
| C51 | C53 | sing | 1.54Å | 1.53Å | |
| C51 | H95 | sing | 1.09Å | 1.10Å | |
| C52 | O11 | doub | 1.21Å | 1.23Å | |
| C53 | C54 | sing | 1.55Å | 1.49Å | |
| C53 | H96 | sing | 1.09Å | 1.10Å | |
| C53 | H97 | sing | 1.09Å | 1.10Å | |
| C54 | C55 | sing | 1.55Å | 1.50Å | |
| C54 | H98 | sing | 1.09Å | 1.10Å | |
| C54 | H99 | sing | 1.09Å | 1.10Å | |
| C55 | H100 | sing | 1.09Å | 1.10Å | |
| C55 | H101 | sing | 1.09Å | 1.10Å | |
| N18 | C56 | sing | 1.46Å | 1.46Å | |
| N18 | H102 | sing | 0.97Å | 1.00Å | |
| C56 | C57 | sing | 1.51Å | 1.53Å | |
| C56 | C58 | sing | 1.53Å | 1.54Å | |
| C56 | H103 | sing | 1.09Å | 1.10Å | |
| C57 | O12 | doub | 1.21Å | 1.23Å | |
| C58 | O13 | sing | 1.43Å | 1.43Å | |
| C58 | C59 | sing | 1.53Å | 1.52Å | |
| C58 | H104 | sing | 1.09Å | 1.10Å | |
| O13 | H105 | sing | 0.97Å | 0.95Å | |
| C59 | H106 | sing | 1.09Å | 1.10Å | |
| C59 | H107 | sing | 1.09Å | 1.10Å | |
| C59 | H108 | sing | 1.09Å | 1.10Å | |
| N19 | C60 | sing | 1.46Å | 1.47Å | |
| N19 | H109 | sing | 0.97Å | 1.00Å | |
| C60 | C61 | sing | 1.51Å | 1.53Å | |
| C60 | C62 | sing | 1.53Å | 1.54Å | |
| C60 | H110 | sing | 1.09Å | 1.10Å | |
| C61 | O14 | doub | 1.21Å | 1.23Å | |
| C62 | C63 | sing | 1.53Å | 1.52Å | |
| C62 | C64 | sing | 1.53Å | 1.52Å | |
| C62 | H111 | sing | 1.09Å | 1.10Å | |
| C63 | H112 | sing | 1.09Å | 1.10Å | |
| C63 | H113 | sing | 1.09Å | 1.10Å | |
| C63 | H114 | sing | 1.09Å | 1.10Å | |
| C64 | H115 | sing | 1.09Å | 1.10Å | |
| C64 | H116 | sing | 1.09Å | 1.10Å | |
| C64 | H117 | sing | 1.09Å | 1.10Å | |
| N20 | C65 | sing | 1.47Å | 0.00Å | |
| N20 | H118 | sing | 0.97Å | 0.00Å | |
| C65 | C66 | sing | 1.51Å | 0.00Å | |
| C65 | C67 | sing | 1.53Å | 0.00Å | |
| C65 | H119 | sing | 1.09Å | 0.00Å | |
| C66 | O15 | doub | 1.21Å | 0.00Å | |
| C66 | O16 | sing | 1.34Å | 0.00Å | |
| C67 | C68 | sing | 1.53Å | 0.00Å | |
| C67 | H120 | sing | 1.09Å | 0.00Å | |
| C67 | H121 | sing | 1.09Å | 0.00Å | |
| C68 | C69 | sing | 1.53Å | 0.00Å | |
| C68 | H122 | sing | 1.09Å | 0.00Å | |
| C68 | H123 | sing | 1.09Å | 0.00Å | |
| C69 | N21 | sing | 1.47Å | 0.00Å | |
| C69 | H124 | sing | 1.09Å | 0.00Å | |
| C69 | H125 | sing | 1.09Å | 0.00Å | |
| N21 | C70 | sing | 1.37Å | 0.00Å | |
| N21 | H126 | sing | 0.97Å | 0.00Å | |
| C70 | N22 | sing | 1.33Å | 0.00Å | |
| C70 | N23 | doub | 1.33Å | 0.00Å | |
| N22 | H127 | sing | 0.97Å | 0.00Å | |
| N22 | H128 | sing | 0.97Å | 0.00Å | |
| N23 | H129 | sing | 0.97Å | 0.00Å | |
| N23 | H130 | sing | 0.97Å | 0.00Å | |
| O16 | H131 | sing | 0.97Å | 0.00Å | |
| C1 | N1 | sing | 1.35Å | 0.00Å | |
| C4 | N3 | sing | 1.35Å | 22.97Å | |
| C10 | N4 | sing | 1.35Å | 1.34Å | |
| C16 | N8 | sing | 1.35Å | 1.35Å | |
| C22 | N9 | sing | 1.35Å | 1.33Å | |
| C27 | N10 | sing | 1.35Å | 1.33Å | |
| C32 | N11 | sing | 1.35Å | 1.33Å | |
| C36 | N12 | sing | 1.35Å | 1.33Å | |
| C41 | N13 | sing | 1.35Å | 1.33Å | |
| C46 | N17 | sing | 1.35Å | 1.34Å | |
| C52 | N18 | sing | 1.35Å | 1.33Å | |
| C57 | N19 | sing | 1.35Å | 1.33Å | |
| C61 | N20 | sing | 1.35Å | 17.86Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 90.0° | 120.0° |
| O1 | C1 | N1 | 90.0° | 120.0° |
| C1 | C2 | H1 | 90.0° | 109.5° |
| C1 | C2 | H2 | 90.0° | 109.5° |
| C1 | C2 | H3 | 90.0° | 109.5° |
| C2 | C1 | N1 | 90.0° | 120.0° |
| H1 | C2 | H2 | 90.0° | 109.4° |
| H1 | C2 | H3 | 90.0° | 109.5° |
| H2 | C2 | H3 | 90.0° | 109.5° |
| C3 | N1 | H4 | 90.0° | 120.0° |
| N1 | C3 | C4 | 90.0° | 109.5° |
| N1 | C3 | C5 | 90.0° | 109.5° |
| N1 | C3 | H5 | 90.0° | 109.5° |
| C3 | N1 | C1 | 90.0° | 120.0° |
| H4 | N1 | C1 | 90.0° | 120.0° |
| C4 | C3 | C5 | 90.0° | 109.4° |
| C4 | C3 | H5 | 90.0° | 109.5° |
| C3 | C4 | O2 | 90.0° | 120.0° |
| C3 | C4 | N3 | 90.0° | 120.0° |
| C5 | C3 | H5 | 90.0° | 109.5° |
| C3 | C5 | C6 | 90.0° | 109.4° |
| C3 | C5 | H6 | 90.0° | 109.5° |
| C3 | C5 | H7 | 90.0° | 109.5° |
| O2 | C4 | N3 | 90.0° | 120.0° |
| C6 | C5 | H6 | 90.0° | 109.5° |
| C6 | C5 | H7 | 90.0° | 109.5° |
| C5 | C6 | C7 | 90.0° | 109.5° |
| C5 | C6 | H8 | 90.0° | 109.5° |
| C5 | C6 | H9 | 90.0° | 109.5° |
| H6 | C5 | H7 | 90.0° | 109.5° |
| C7 | C6 | H8 | 90.0° | 109.4° |
| C7 | C6 | H9 | 90.0° | 109.5° |
| C6 | C7 | C8 | 90.0° | 109.5° |
| C6 | C7 | H10 | 90.0° | 109.4° |
| C6 | C7 | H11 | 90.0° | 109.4° |
| H8 | C6 | H9 | 90.0° | 109.5° |
| C8 | C7 | H10 | 90.0° | 109.5° |
| C8 | C7 | H11 | 90.0° | 109.5° |
| C7 | C8 | N2 | 90.0° | 109.5° |
| C7 | C8 | H12 | 90.0° | 109.5° |
| C7 | C8 | H13 | 90.0° | 109.5° |
| H10 | C7 | H11 | 90.0° | 109.5° |
| N2 | C8 | H12 | 90.0° | 109.4° |
| N2 | C8 | H13 | 90.0° | 109.4° |
| C8 | N2 | H14 | 90.0° | 109.4° |
| C8 | N2 | H15 | 90.0° | 109.5° |
| C8 | N2 | H16 | 90.0° | 109.6° |
| H12 | C8 | H13 | 90.0° | 109.5° |
| H14 | N2 | H15 | 90.0° | 109.4° |
| H14 | N2 | H16 | 90.0° | 109.5° |
| H15 | N2 | H16 | 90.0° | 109.4° |
| C9 | N3 | H17 | 157.6° | 120.0° |
| N3 | C9 | C10 | 110.9° | 109.5° |
| N3 | C9 | C11 | 110.4° | 109.5° |
| N3 | C9 | H18 | 108.8° | 109.5° |
| C9 | N3 | C4 | 44.8° | 120.0° |
| H17 | N3 | C4 | 157.6° | 120.0° |
| C10 | C9 | C11 | 110.3° | 109.5° |
| C10 | C9 | H18 | 108.2° | 109.5° |
| C9 | C10 | O3 | 120.6° | 120.0° |
| C9 | C10 | N4 | 116.1° | 120.0° |
| C11 | C9 | H18 | 108.2° | 109.4° |
| C9 | C11 | C12 | 118.5° | 109.5° |
| C9 | C11 | H19 | 107.2° | 109.5° |
| C9 | C11 | H20 | 107.2° | 109.4° |
| O3 | C10 | N4 | 123.3° | 120.0° |
| C12 | C11 | H19 | 107.1° | 109.5° |
| C12 | C11 | H20 | 107.2° | 109.5° |
| C11 | C12 | C13 | 109.5° | 109.5° |
| C11 | C12 | C14 | 110.7° | 109.5° |
| C11 | C12 | H21 | 108.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| C13 | C12 | C14 | 110.7° | 109.5° |
| C13 | C12 | H21 | 108.6° | 109.5° |
| C12 | C13 | H22 | 109.5° | 109.4° |
| C12 | C13 | H23 | 109.5° | 109.5° |
| C12 | C13 | H24 | 109.4° | 109.5° |
| C14 | C12 | H21 | 108.6° | 109.5° |
| C12 | C14 | H25 | 109.5° | 109.5° |
| C12 | C14 | H26 | 109.5° | 109.5° |
| C12 | C14 | H27 | 109.5° | 109.5° |
| H22 | C13 | H23 | 109.5° | 109.5° |
| H22 | C13 | H24 | 109.5° | 109.5° |
| H23 | C13 | H24 | 109.5° | 109.5° |
| H25 | C14 | H26 | 109.5° | 109.5° |
| H25 | C14 | H27 | 109.5° | 109.5° |
| H26 | C14 | H27 | 109.5° | 109.5° |
| C15 | N4 | H28 | 118.1° | 120.0° |
| N4 | C15 | C16 | 109.9° | 109.4° |
| N4 | C15 | C17 | 110.0° | 109.5° |
| N4 | C15 | H29 | 110.1° | 109.5° |
| C15 | N4 | C10 | 123.8° | 120.0° |
| H28 | N4 | C10 | 118.1° | 120.0° |
| C16 | C15 | C17 | 108.8° | 109.5° |
| C16 | C15 | H29 | 109.1° | 109.5° |
| C15 | C16 | O4 | 119.8° | 120.0° |
| C15 | C16 | N8 | 117.8° | 120.0° |
| C17 | C15 | H29 | 109.1° | 109.5° |
| C15 | C17 | C18 | 115.4° | 109.5° |
| C15 | C17 | H30 | 108.0° | 109.4° |
| C15 | C17 | H31 | 108.0° | 109.4° |
| O4 | C16 | N8 | 122.4° | 120.0° |
| C18 | C17 | H30 | 108.0° | 109.5° |
| C18 | C17 | H31 | 108.0° | 109.5° |
| C17 | C18 | C19 | 110.4° | 109.4° |
| C17 | C18 | H32 | 109.2° | 109.5° |
| C17 | C18 | H33 | 109.2° | 109.5° |
| H30 | C17 | H31 | 109.5° | 109.5° |
| C19 | C18 | H32 | 109.2° | 109.4° |
| C19 | C18 | H33 | 109.3° | 109.5° |
| C18 | C19 | N5 | 112.5° | 109.4° |
| C18 | C19 | H34 | 108.7° | 109.4° |
| C18 | C19 | H35 | 108.7° | 109.5° |
| H32 | C18 | H33 | 109.5° | 109.5° |
| N5 | C19 | H34 | 108.7° | 109.4° |
| N5 | C19 | H35 | 108.7° | 109.5° |
| C19 | N5 | C20 | 125.3° | 120.0° |
| C19 | N5 | H36 | 117.4° | 120.0° |
| H34 | C19 | H35 | 109.5° | 109.5° |
| C20 | N5 | H36 | 117.3° | 120.1° |
| N5 | C20 | N6 | 121.2° | 120.0° |
| N5 | C20 | N7 | 119.7° | 119.9° |
| N6 | C20 | N7 | 119.1° | 120.1° |
| C20 | N6 | H37 | 120.0° | 120.0° |
| C20 | N6 | H38 | 120.0° | 119.9° |
| C20 | N7 | H39 | 120.0° | 119.9° |
| C20 | N7 | H40 | 120.0° | 120.1° |
| H37 | N6 | H38 | 120.0° | 120.0° |
| H39 | N7 | H40 | 120.0° | 120.0° |
| C21 | N8 | C25 | 111.9° | 108.7° |
| N8 | C21 | C22 | 112.4° | 109.9° |
| N8 | C21 | C23 | 103.6° | 107.3° |
| N8 | C21 | H41 | 110.5° | 109.9° |
| C21 | N8 | C16 | 119.4° | 125.7° |
| N8 | C25 | C24 | 103.6° | 104.7° |
| N8 | C25 | H46 | 110.9° | 110.4° |
| N8 | C25 | H47 | 110.9° | 110.4° |
| C25 | N8 | C16 | 128.5° | 125.7° |
| C22 | C21 | C23 | 111.0° | 109.9° |
| C22 | C21 | H41 | 109.6° | 109.8° |
| C21 | C22 | O5 | 120.1° | 120.0° |
| C21 | C22 | N9 | 116.3° | 120.0° |
| C23 | C21 | H41 | 109.6° | 110.0° |
| C21 | C23 | C24 | 105.2° | 103.0° |
| C21 | C23 | H42 | 110.5° | 110.8° |
| C21 | C23 | H43 | 110.5° | 110.7° |
| O5 | C22 | N9 | 123.5° | 120.0° |
| C24 | C23 | H42 | 110.5° | 110.7° |
| C24 | C23 | H43 | 110.5° | 110.7° |
| C23 | C24 | C25 | 105.9° | 101.5° |
| C23 | C24 | H44 | 110.4° | 111.0° |
| C23 | C24 | H45 | 110.4° | 111.1° |
| H42 | C23 | H43 | 109.5° | 110.7° |
| C25 | C24 | H44 | 110.4° | 111.2° |
| C25 | C24 | H45 | 110.4° | 110.9° |
| C24 | C25 | H46 | 110.9° | 110.5° |
| C24 | C25 | H47 | 110.9° | 110.4° |
| H44 | C24 | H45 | 109.4° | 110.9° |
| H46 | C25 | H47 | 109.5° | 110.4° |
| C26 | N9 | H48 | 118.6° | 120.0° |
| N9 | C26 | C27 | 112.5° | 109.4° |
| N9 | C26 | C28 | 110.6° | 109.5° |
| N9 | C26 | H49 | 109.3° | 109.5° |
| C26 | N9 | C22 | 122.8° | 120.0° |
| H48 | N9 | C22 | 118.6° | 120.0° |
| C27 | C26 | C28 | 107.7° | 109.5° |
| C27 | C26 | H49 | 108.5° | 109.5° |
| C26 | C27 | O6 | 120.4° | 120.0° |
| C26 | C27 | N10 | 116.5° | 120.0° |
| C28 | C26 | H49 | 108.3° | 109.5° |
| C26 | C28 | C29 | 110.6° | 109.5° |
| C26 | C28 | C30 | 110.5° | 109.5° |
| C26 | C28 | H50 | 108.0° | 109.5° |
| O6 | C27 | N10 | 123.0° | 120.0° |
| C29 | C28 | C30 | 111.1° | 109.5° |
| C29 | C28 | H50 | 108.3° | 109.5° |
| C28 | C29 | H51 | 109.5° | 109.4° |
| C28 | C29 | H52 | 109.5° | 109.5° |
| C28 | C29 | H53 | 109.5° | 109.4° |
| C30 | C28 | H50 | 108.3° | 109.4° |
| C28 | C30 | H54 | 109.5° | 109.5° |
| C28 | C30 | H55 | 109.5° | 109.5° |
| C28 | C30 | H56 | 109.5° | 109.5° |
| H51 | C29 | H52 | 109.5° | 109.5° |
| H51 | C29 | H53 | 109.5° | 109.4° |
| H52 | C29 | H53 | 109.4° | 109.6° |
| H54 | C30 | H55 | 109.5° | 109.5° |
| H54 | C30 | H56 | 109.4° | 109.5° |
| H55 | C30 | H56 | 109.5° | 109.5° |
| C31 | N10 | H57 | 118.9° | 119.9° |
| N10 | C31 | C32 | 109.0° | 109.5° |
| N10 | C31 | C33 | 111.3° | 109.5° |
| N10 | C31 | H58 | 109.7° | 109.5° |
| C31 | N10 | C27 | 122.2° | 120.0° |
| H57 | N10 | C27 | 118.9° | 120.1° |
| C32 | C31 | C33 | 109.5° | 109.5° |
| C32 | C31 | H58 | 108.7° | 109.4° |
| C31 | C32 | O7 | 120.4° | 120.0° |
| C31 | C32 | N11 | 116.5° | 120.0° |
| C33 | C31 | H58 | 108.6° | 109.4° |
| C31 | C33 | C34 | 110.8° | 109.5° |
| C31 | C33 | H59 | 109.2° | 109.5° |
| C31 | C33 | H60 | 109.1° | 109.5° |
| O7 | C32 | N11 | 123.1° | 120.0° |
| C34 | C33 | H59 | 109.1° | 109.5° |
| C34 | C33 | H60 | 109.2° | 109.5° |
| C33 | C34 | H61 | 109.5° | 109.5° |
| C33 | C34 | H62 | 109.5° | 109.5° |
| C33 | C34 | H63 | 109.5° | 109.5° |
| H59 | C33 | H60 | 109.4° | 109.4° |
| H61 | C34 | H62 | 109.5° | 109.5° |
| H61 | C34 | H63 | 109.5° | 109.5° |
| H62 | C34 | H63 | 109.5° | 109.5° |
| C35 | N11 | H64 | 118.9° | 119.9° |
| N11 | C35 | C36 | 109.1° | 109.5° |
| N11 | C35 | C37 | 110.6° | 109.5° |
| N11 | C35 | H65 | 109.9° | 109.5° |
| C35 | N11 | C32 | 122.3° | 120.0° |
| H64 | N11 | C32 | 118.8° | 120.0° |
| C36 | C35 | C37 | 109.3° | 109.5° |
| C36 | C35 | H65 | 109.1° | 109.5° |
| C35 | C36 | O8 | 120.4° | 120.0° |
| C35 | C36 | N12 | 116.8° | 120.0° |
| C37 | C35 | H65 | 108.9° | 109.4° |
| C35 | C37 | C38 | 114.9° | 109.5° |
| C35 | C37 | H66 | 108.1° | 109.4° |
| C35 | C37 | H67 | 108.1° | 109.5° |
| O8 | C36 | N12 | 122.8° | 120.0° |
| C38 | C37 | H66 | 108.1° | 109.5° |
| C38 | C37 | H67 | 108.1° | 109.5° |
| C37 | C38 | S1 | 112.7° | 109.5° |
| C37 | C38 | H68 | 108.7° | 109.5° |
| C37 | C38 | H69 | 108.6° | 109.5° |
| H66 | C37 | H67 | 109.5° | 109.5° |
| S1 | C38 | H68 | 108.6° | 109.4° |
| S1 | C38 | H69 | 108.6° | 109.5° |
| C38 | S1 | C39 | 101.5° | 103.0° |
| H68 | C38 | H69 | 109.5° | 109.5° |
| S1 | C39 | H70 | 109.5° | 109.4° |
| S1 | C39 | H71 | 109.5° | 109.5° |
| S1 | C39 | H72 | 109.5° | 109.5° |
| H70 | C39 | H71 | 109.5° | 109.5° |
| H70 | C39 | H72 | 109.5° | 109.4° |
| H71 | C39 | H72 | 109.5° | 109.5° |
| C40 | N12 | H73 | 119.3° | 120.0° |
| N12 | C40 | C41 | 111.2° | 109.5° |
| N12 | C40 | C42 | 111.2° | 109.5° |
| N12 | C40 | H74 | 108.9° | 109.4° |
| C40 | N12 | C36 | 121.4° | 120.0° |
| H73 | N12 | C36 | 119.3° | 119.9° |
| C41 | C40 | C42 | 109.5° | 109.5° |
| C41 | C40 | H74 | 108.0° | 109.5° |
| C40 | C41 | O9 | 120.8° | 120.0° |
| C40 | C41 | N13 | 115.8° | 120.0° |
| C42 | C40 | H74 | 107.9° | 109.5° |
| C40 | C42 | C43 | 110.6° | 109.5° |
| C40 | C42 | C44 | 109.6° | 109.5° |
| C40 | C42 | H75 | 108.4° | 109.4° |
| O9 | C41 | N13 | 123.4° | 120.0° |
| C43 | C42 | C44 | 111.0° | 109.5° |
| C43 | C42 | H75 | 108.6° | 109.5° |
| C42 | C43 | H76 | 109.5° | 109.5° |
| C42 | C43 | H77 | 109.5° | 109.5° |
| C42 | C43 | H78 | 109.5° | 109.5° |
| C44 | C42 | H75 | 108.6° | 109.5° |
| C42 | C44 | H79 | 109.5° | 109.5° |
| C42 | C44 | H80 | 109.5° | 109.5° |
| C42 | C44 | H81 | 109.5° | 109.4° |
| H76 | C43 | H77 | 109.5° | 109.5° |
| H76 | C43 | H78 | 109.4° | 109.5° |
| H77 | C43 | H78 | 109.5° | 109.4° |
| H79 | C44 | H80 | 109.4° | 109.5° |
| H79 | C44 | H81 | 109.5° | 109.4° |
| H80 | C44 | H81 | 109.5° | 109.5° |
| C45 | N13 | H82 | 118.8° | 120.0° |
| N13 | C45 | C46 | 110.9° | 109.5° |
| N13 | C45 | C47 | 110.6° | 109.5° |
| N13 | C45 | H83 | 109.3° | 109.5° |
| C45 | N13 | C41 | 122.4° | 120.0° |
| H82 | N13 | C41 | 118.8° | 120.0° |
| C46 | C45 | C47 | 109.2° | 109.5° |
| C46 | C45 | H83 | 108.5° | 109.5° |
| C45 | C46 | O10 | 120.4° | 120.0° |
| C45 | C46 | N17 | 116.6° | 120.0° |
| C47 | C45 | H83 | 108.4° | 109.5° |
| C45 | C47 | C48 | 113.6° | 109.5° |
| C45 | C47 | H84 | 108.4° | 109.5° |
| C45 | C47 | H85 | 108.4° | 109.5° |
| O10 | C46 | N17 | 123.0° | 120.0° |
| C48 | C47 | H84 | 108.4° | 109.4° |
| C48 | C47 | H85 | 108.4° | 109.5° |
| C47 | C48 | C49 | 110.6° | 109.5° |
| C47 | C48 | H86 | 109.2° | 109.4° |
| C47 | C48 | H87 | 109.2° | 109.5° |
| H84 | C47 | H85 | 109.5° | 109.4° |
| C49 | C48 | H86 | 109.2° | 109.5° |
| C49 | C48 | H87 | 109.2° | 109.5° |
| C48 | C49 | N14 | 111.9° | 109.5° |
| C48 | C49 | H88 | 108.9° | 109.5° |
| C48 | C49 | H89 | 108.9° | 109.5° |
| H86 | C48 | H87 | 109.4° | 109.4° |
| N14 | C49 | H88 | 108.9° | 109.5° |
| N14 | C49 | H89 | 108.9° | 109.4° |
| C49 | N14 | C50 | 124.7° | 120.0° |
| C49 | N14 | H90 | 117.6° | 120.0° |
| H88 | C49 | H89 | 109.5° | 109.5° |
| C50 | N14 | H90 | 117.7° | 120.0° |
| N14 | C50 | N15 | 120.7° | 120.0° |
| N14 | C50 | N16 | 119.7° | 120.0° |
| N15 | C50 | N16 | 119.6° | 120.0° |
| C50 | N15 | H91 | 120.0° | 120.0° |
| C50 | N15 | H92 | 120.0° | 120.1° |
| C50 | N16 | H93 | 120.0° | 120.0° |
| C50 | N16 | H94 | 120.0° | 120.0° |
| H91 | N15 | H92 | 120.0° | 120.0° |
| H93 | N16 | H94 | 120.0° | 120.0° |
| C51 | N17 | C55 | 112.5° | 108.7° |
| N17 | C51 | C52 | 113.7° | 109.9° |
| N17 | C51 | C53 | 103.5° | 107.3° |
| N17 | C51 | H95 | 110.4° | 109.8° |
| C51 | N17 | C46 | 120.5° | 125.6° |
| N17 | C55 | C54 | 103.9° | 104.8° |
| N17 | C55 | H100 | 110.9° | 110.4° |
| N17 | C55 | H101 | 110.8° | 110.4° |
| C55 | N17 | C46 | 126.8° | 125.7° |
| C52 | C51 | C53 | 110.3° | 109.9° |
| C52 | C51 | H95 | 109.5° | 109.9° |
| C51 | C52 | O11 | 120.3° | 120.0° |
| C51 | C52 | N18 | 115.9° | 120.0° |
| C53 | C51 | H95 | 109.4° | 110.0° |
| C51 | C53 | C54 | 105.5° | 102.9° |
| C51 | C53 | H96 | 110.5° | 110.7° |
| C51 | C53 | H97 | 110.4° | 110.7° |
| O11 | C52 | N18 | 123.8° | 120.0° |
| C54 | C53 | H96 | 110.4° | 110.7° |
| C54 | C53 | H97 | 110.4° | 110.7° |
| C53 | C54 | C55 | 106.9° | 101.5° |
| C53 | C54 | H98 | 110.1° | 111.0° |
| C53 | C54 | H99 | 110.1° | 111.0° |
| H96 | C53 | H97 | 109.5° | 110.8° |
| C55 | C54 | H98 | 110.1° | 111.2° |
| C55 | C54 | H99 | 110.1° | 110.9° |
| C54 | C55 | H100 | 110.9° | 110.5° |
| C54 | C55 | H101 | 110.9° | 110.4° |
| H98 | C54 | H99 | 109.5° | 110.9° |
| H100 | C55 | H101 | 109.5° | 110.4° |
| C56 | N18 | H102 | 118.5° | 120.0° |
| N18 | C56 | C57 | 107.2° | 109.5° |
| N18 | C56 | C58 | 111.8° | 109.5° |
| N18 | C56 | H103 | 110.3° | 109.5° |
| C56 | N18 | C52 | 123.1° | 120.0° |
| H102 | N18 | C52 | 118.5° | 120.0° |
| C57 | C56 | C58 | 108.7° | 109.4° |
| C57 | C56 | H103 | 109.5° | 109.4° |
| C56 | C57 | O12 | 120.2° | 120.0° |
| C56 | C57 | N19 | 117.2° | 120.0° |
| C58 | C56 | H103 | 109.2° | 109.5° |
| C56 | C58 | O13 | 110.0° | 109.5° |
| C56 | C58 | C59 | 110.6° | 109.4° |
| C56 | C58 | H104 | 108.2° | 109.5° |
| O12 | C57 | N19 | 122.6° | 120.0° |
| O13 | C58 | C59 | 109.7° | 109.5° |
| O13 | C58 | H104 | 109.7° | 109.4° |
| C58 | O13 | H105 | 109.5° | 114.0° |
| C59 | C58 | H104 | 108.5° | 109.5° |
| C58 | C59 | H106 | 109.5° | 109.5° |
| C58 | C59 | H107 | 109.5° | 109.5° |
| C58 | C59 | H108 | 109.5° | 109.4° |
| H106 | C59 | H107 | 109.5° | 109.5° |
| H106 | C59 | H108 | 109.5° | 109.5° |
| H107 | C59 | H108 | 109.4° | 109.4° |
| C60 | N19 | H109 | 119.1° | 120.0° |
| N19 | C60 | C61 | 110.8° | 109.5° |
| N19 | C60 | C62 | 111.2° | 109.5° |
| N19 | C60 | H110 | 108.9° | 109.5° |
| C60 | N19 | C57 | 121.7° | 120.0° |
| H109 | N19 | C57 | 119.1° | 120.0° |
| C61 | C60 | C62 | 109.7° | 109.5° |
| C61 | C60 | H110 | 108.1° | 109.5° |
| C60 | C61 | O14 | 120.6° | 120.0° |
| C60 | C61 | N20 | 54.4° | 120.0° |
| C62 | C60 | H110 | 107.9° | 109.5° |
| C60 | C62 | C63 | 110.9° | 109.5° |
| C60 | C62 | C64 | 110.4° | 109.5° |
| C60 | C62 | H111 | 108.1° | 109.5° |
| O14 | C61 | N20 | 160.3° | 119.9° |
| C63 | C62 | C64 | 110.7° | 109.5° |
| C63 | C62 | H111 | 108.3° | 109.4° |
| C62 | C63 | H112 | 109.5° | 109.4° |
| C62 | C63 | H113 | 109.5° | 109.5° |
| C62 | C63 | H114 | 109.5° | 109.4° |
| C64 | C62 | H111 | 108.3° | 109.5° |
| C62 | C64 | H115 | 109.5° | 109.5° |
| C62 | C64 | H116 | 109.5° | 109.5° |
| C62 | C64 | H117 | 109.5° | 109.5° |
| H112 | C63 | H113 | 109.5° | 109.5° |
| H112 | C63 | H114 | 109.5° | 109.5° |
| H113 | C63 | H114 | 109.4° | 109.5° |
| H115 | C64 | H116 | 109.5° | 109.5° |
| H115 | C64 | H117 | 109.5° | 109.4° |
| H116 | C64 | H117 | 109.4° | 109.5° |
| C65 | N20 | H118 | 90.0° | 120.0° |
| N20 | C65 | C66 | 90.0° | 109.4° |
| N20 | C65 | C67 | 90.0° | 109.4° |
| N20 | C65 | H119 | 90.0° | 109.5° |
| C65 | N20 | C61 | 90.0° | 120.0° |
| H118 | N20 | C61 | 90.0° | 120.0° |
| C66 | C65 | C67 | 90.0° | 109.5° |
| C66 | C65 | H119 | 90.0° | 109.5° |
| C65 | C66 | O15 | 90.0° | 120.1° |
| C65 | C66 | O16 | 90.0° | 120.0° |
| C67 | C65 | H119 | 90.0° | 109.5° |
| C65 | C67 | C68 | 90.0° | 109.5° |
| C65 | C67 | H120 | 90.0° | 109.5° |
| C65 | C67 | H121 | 90.0° | 109.5° |
| O15 | C66 | O16 | 90.0° | 120.0° |
| C66 | O16 | H131 | 90.0° | 117.0° |
| C68 | C67 | H120 | 90.0° | 109.5° |
| C68 | C67 | H121 | 90.0° | 109.5° |
| C67 | C68 | C69 | 90.0° | 109.5° |
| C67 | C68 | H122 | 90.0° | 109.4° |
| C67 | C68 | H123 | 90.0° | 109.4° |
| H120 | C67 | H121 | 90.0° | 109.4° |
| C69 | C68 | H122 | 90.0° | 109.5° |
| C69 | C68 | H123 | 90.0° | 109.5° |
| C68 | C69 | N21 | 90.0° | 109.4° |
| C68 | C69 | H124 | 90.0° | 109.5° |
| C68 | C69 | H125 | 90.0° | 109.5° |
| H122 | C68 | H123 | 90.0° | 109.5° |
| N21 | C69 | H124 | 90.0° | 109.4° |
| N21 | C69 | H125 | 90.0° | 109.5° |
| C69 | N21 | C70 | 90.0° | 120.0° |
| C69 | N21 | H126 | 90.0° | 120.0° |
| H124 | C69 | H125 | 90.0° | 109.5° |
| C70 | N21 | H126 | 90.0° | 120.0° |
| N21 | C70 | N22 | 90.0° | 120.0° |
| N21 | C70 | N23 | 90.0° | 120.0° |
| N22 | C70 | N23 | 90.0° | 120.0° |
| C70 | N22 | H127 | 90.0° | 120.0° |
| C70 | N22 | H128 | 90.0° | 120.0° |
| C70 | N23 | H129 | 90.0° | 120.0° |
| C70 | N23 | H130 | 90.0° | 120.0° |
| H127 | N22 | H128 | 90.0° | 120.0° |
| H129 | N23 | H130 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 90.0° | 179.7° |
| O1 | C1 | C2 | H1 | 90.0° | 90.0° |
| O1 | C1 | C2 | H2 | 90.0° | 150.0° |
| O1 | C1 | C2 | H3 | 90.0° | 30.0° |
| O1 | C1 | N1 | C3 | 90.0° | 0.0° |
| O1 | C1 | N1 | H4 | 90.0° | 180.0° |
| C1 | C2 | H1 | H2 | 90.0° | 120.0° |
| C1 | C2 | H1 | H3 | 90.0° | 120.0° |
| C1 | C2 | H2 | H3 | 90.0° | 120.0° |
| C2 | C1 | N1 | C3 | 90.0° | 179.7° |
| C2 | C1 | N1 | H4 | 90.0° | 0.2° |
| H1 | C2 | H2 | H3 | 90.0° | 120.0° |
| H1 | C2 | C1 | N1 | 90.0° | 89.7° |
| H2 | C2 | C1 | N1 | 90.0° | 30.2° |
| H3 | C2 | C1 | N1 | 90.0° | 150.2° |
| C3 | N1 | H4 | C1 | 90.0° | 180.0° |
| N1 | C3 | C4 | C5 | 90.0° | 120.0° |
| N1 | C3 | C4 | H5 | 90.0° | 120.0° |
| N1 | C3 | C5 | H5 | 90.0° | 120.0° |
| N1 | C3 | C4 | O2 | 90.0° | 19.9° |
| N1 | C3 | C5 | C6 | 90.0° | 65.0° |
| N1 | C3 | C5 | H6 | 90.0° | 175.0° |
| N1 | C3 | C5 | H7 | 90.0° | 55.0° |
| N1 | C3 | C4 | N3 | 90.0° | 160.0° |
| H4 | N1 | C3 | C4 | 90.0° | 120.0° |
| H4 | N1 | C3 | C5 | 90.0° | 120.1° |
| H4 | N1 | C3 | H5 | 90.0° | 0.0° |
| C4 | C3 | C5 | H5 | 90.0° | 120.0° |
| C3 | C4 | O2 | N3 | 90.0° | 179.9° |
| C4 | C3 | C5 | C6 | 90.0° | 175.0° |
| C4 | C3 | C5 | H6 | 90.0° | 55.0° |
| C4 | C3 | C5 | H7 | 90.0° | 65.0° |
| C3 | C4 | N3 | C9 | 90.0° | 180.0° |
| C3 | C4 | N3 | H17 | 90.0° | 0.0° |
| C4 | C3 | N1 | C1 | 90.0° | 60.0° |
| C5 | C3 | C4 | O2 | 90.0° | 100.0° |
| C3 | C5 | C6 | H6 | 90.0° | 120.0° |
| C3 | C5 | C6 | H7 | 90.0° | 120.0° |
| C3 | C5 | H6 | H7 | 90.0° | 120.0° |
| C3 | C5 | C6 | C7 | 90.0° | 180.0° |
| C3 | C5 | C6 | H8 | 90.0° | 60.0° |
| C3 | C5 | C6 | H9 | 90.0° | 60.0° |
| C5 | C3 | N1 | C1 | 90.0° | 60.0° |
| C5 | C3 | C4 | N3 | 90.0° | 80.1° |
| H5 | C3 | C4 | O2 | 90.0° | 140.0° |
| H5 | C3 | C5 | C6 | 90.0° | 55.0° |
| H5 | C3 | C5 | H6 | 90.0° | 65.0° |
| H5 | C3 | C5 | H7 | 90.0° | 175.0° |
| H5 | C3 | N1 | C1 | 90.0° | 180.0° |
| H5 | C3 | C4 | N3 | 90.0° | 40.0° |
| O2 | C4 | N3 | C9 | 90.0° | 0.1° |
| O2 | C4 | N3 | H17 | 90.0° | 180.0° |
| C6 | C5 | H6 | H7 | 90.0° | 120.0° |
| C5 | C6 | C7 | H8 | 90.0° | 120.0° |
| C5 | C6 | C7 | H9 | 90.0° | 120.1° |
| C5 | C6 | H8 | H9 | 90.0° | 120.0° |
| C5 | C6 | C7 | C8 | 90.0° | 180.0° |
| C5 | C6 | C7 | H10 | 90.0° | 60.0° |
| C5 | C6 | C7 | H11 | 90.0° | 60.0° |
| H6 | C5 | C6 | C7 | 90.0° | 60.0° |
| H6 | C5 | C6 | H8 | 90.0° | 179.9° |
| H6 | C5 | C6 | H9 | 90.0° | 60.1° |
| H7 | C5 | C6 | C7 | 90.0° | 60.0° |
| H7 | C5 | C6 | H8 | 90.0° | 59.9° |
| H7 | C5 | C6 | H9 | 90.0° | 179.9° |
| C7 | C6 | H8 | H9 | 90.0° | 120.0° |
| C6 | C7 | C8 | H10 | 90.0° | 119.9° |
| C6 | C7 | C8 | H11 | 90.0° | 120.0° |
| C6 | C7 | H10 | H11 | 90.0° | 120.0° |
| C6 | C7 | C8 | N2 | 90.0° | 180.0° |
| C6 | C7 | C8 | H12 | 90.0° | 60.1° |
| C6 | C7 | C8 | H13 | 90.0° | 60.0° |
| H8 | C6 | C7 | C8 | 90.0° | 60.0° |
| H8 | C6 | C7 | H10 | 90.0° | 180.0° |
| H8 | C6 | C7 | H11 | 90.0° | 60.0° |
| H9 | C6 | C7 | C8 | 90.0° | 59.9° |
| H9 | C6 | C7 | H10 | 90.0° | 60.0° |
| H9 | C6 | C7 | H11 | 90.0° | 180.0° |
| C8 | C7 | H10 | H11 | 90.0° | 120.1° |
| C7 | C8 | N2 | H12 | 90.0° | 120.0° |
| C7 | C8 | N2 | H13 | 90.0° | 120.1° |
| C7 | C8 | H12 | H13 | 90.0° | 120.1° |
| C7 | C8 | N2 | H14 | 90.0° | 60.0° |
| C7 | C8 | N2 | H15 | 90.0° | 60.0° |
| C7 | C8 | N2 | H16 | 90.0° | 180.0° |
| H10 | C7 | C8 | N2 | 90.0° | 60.1° |
| H10 | C7 | C8 | H12 | 90.0° | NaN° |
| H10 | C7 | C8 | H13 | 90.0° | 59.9° |
| H11 | C7 | C8 | N2 | 90.0° | 60.0° |
| H11 | C7 | C8 | H12 | 90.0° | 59.9° |
| H11 | C7 | C8 | H13 | 90.0° | NaN° |
| N2 | C8 | H12 | H13 | 90.0° | 119.9° |
| C8 | N2 | H14 | H15 | 90.0° | 120.0° |
| C8 | N2 | H14 | H16 | 90.0° | 120.1° |
| C8 | N2 | H15 | H16 | 90.0° | 120.1° |
| H12 | C8 | N2 | H14 | 90.0° | 179.9° |
| H12 | C8 | N2 | H15 | 90.0° | 60.0° |
| H12 | C8 | N2 | H16 | 90.0° | 60.0° |
| H13 | C8 | N2 | H14 | 90.0° | 60.1° |
| H13 | C8 | N2 | H15 | 90.0° | 180.0° |
| H13 | C8 | N2 | H16 | 90.0° | 60.0° |
| H14 | N2 | H15 | H16 | 90.0° | 120.0° |
| C9 | N3 | H17 | C4 | 179.9° | 180.0° |
| N3 | C9 | C10 | C11 | 122.6° | 120.0° |
| N3 | C9 | C10 | H18 | 119.2° | 120.0° |
| N3 | C9 | C11 | H18 | 118.9° | 120.0° |
| N3 | C9 | C10 | O3 | 21.8° | 0.0° |
| N3 | C9 | C11 | C12 | 50.9° | 65.0° |
| N3 | C9 | C11 | H19 | 70.4° | 55.0° |
| N3 | C9 | C11 | H20 | 172.2° | 175.0° |
| N3 | C9 | C10 | N4 | 157.9° | 180.0° |
| H17 | N3 | C9 | C10 | 124.3° | 25.0° |
| H17 | N3 | C9 | C11 | 113.2° | 95.0° |
| H17 | N3 | C9 | H18 | 5.4° | 145.0° |
| C10 | C9 | C11 | H18 | 118.2° | 120.0° |
| C9 | C10 | O3 | N4 | 179.7° | 180.0° |
| C10 | C9 | C11 | C12 | 173.8° | 175.0° |
| C10 | C9 | C11 | H19 | 52.5° | 65.0° |
| C10 | C9 | C11 | H20 | 64.9° | 55.0° |
| C9 | C10 | N4 | C15 | 176.1° | 180.0° |
| C9 | C10 | N4 | H28 | 3.9° | 0.1° |
| C10 | C9 | N3 | C4 | 55.7° | 155.0° |
| C11 | C9 | C10 | O3 | 144.4° | 120.0° |
| C9 | C11 | C12 | H19 | 121.3° | 120.0° |
| C9 | C11 | C12 | H20 | 121.3° | 120.0° |
| C9 | C11 | H19 | H20 | 115.9° | 120.0° |
| C9 | C11 | C12 | C13 | 176.9° | 175.0° |
| C9 | C11 | C12 | C14 | 60.8° | 65.0° |
| C9 | C11 | C12 | H21 | 58.4° | 55.0° |
| C11 | C9 | N3 | C4 | 66.9° | 84.9° |
| C11 | C9 | C10 | N4 | 35.3° | 60.0° |
| H18 | C9 | C10 | O3 | 97.4° | 120.0° |
| H18 | C9 | C11 | C12 | 68.0° | 55.0° |
| H18 | C9 | C11 | H19 | 170.7° | 175.0° |
| H18 | C9 | C11 | H20 | 53.3° | 65.0° |
| H18 | C9 | N3 | C4 | 174.5° | 35.0° |
| H18 | C9 | C10 | N4 | 82.9° | 60.0° |
| O3 | C10 | N4 | C15 | 4.2° | 0.0° |
| O3 | C10 | N4 | H28 | 175.8° | 180.0° |
| C12 | C11 | H19 | H20 | 115.9° | 120.0° |
| C11 | C12 | C13 | C14 | 122.4° | 120.0° |
| C11 | C12 | C13 | H21 | 118.4° | 120.0° |
| C11 | C12 | C14 | H21 | 119.1° | 120.0° |
| C11 | C12 | C13 | H22 | 180.0° | 60.0° |
| C11 | C12 | C13 | H23 | 60.0° | 180.0° |
| C11 | C12 | C13 | H24 | 60.0° | 59.9° |
| C11 | C12 | C14 | H25 | 180.0° | 60.0° |
| C11 | C12 | C14 | H26 | 60.0° | 180.0° |
| C11 | C12 | C14 | H27 | 60.0° | 60.0° |
| H19 | C11 | C12 | C13 | 55.6° | 55.0° |
| H19 | C11 | C12 | C14 | 177.9° | 175.0° |
| H19 | C11 | C12 | H21 | 62.9° | 65.0° |
| H20 | C11 | C12 | C13 | 61.8° | 65.1° |
| H20 | C11 | C12 | C14 | 60.5° | 54.9° |
| H20 | C11 | C12 | H21 | 179.7° | 175.0° |
| C13 | C12 | C14 | H21 | 119.2° | 120.0° |
| C12 | C13 | H22 | H23 | 120.0° | 120.0° |
| C12 | C13 | H22 | H24 | 120.0° | 119.9° |
| C12 | C13 | H23 | H24 | 120.0° | 120.0° |
| C13 | C12 | C14 | H25 | 58.3° | 180.0° |
| C13 | C12 | C14 | H26 | 61.6° | 60.0° |
| C13 | C12 | C14 | H27 | 178.4° | 60.0° |
| C14 | C12 | C13 | H22 | 57.6° | 60.0° |
| C14 | C12 | C13 | H23 | 177.7° | 60.0° |
| C14 | C12 | C13 | H24 | 62.3° | 180.0° |
| C12 | C14 | H25 | H26 | 120.0° | 120.0° |
| C12 | C14 | H25 | H27 | 120.0° | 120.0° |
| C12 | C14 | H26 | H27 | 120.0° | 120.0° |
| H21 | C12 | C13 | H22 | 61.6° | 180.0° |
| H21 | C12 | C13 | H23 | 58.4° | 60.0° |
| H21 | C12 | C13 | H24 | 178.4° | 60.0° |
| H21 | C12 | C14 | H25 | 60.9° | 60.0° |
| H21 | C12 | C14 | H26 | 179.1° | 60.0° |
| H21 | C12 | C14 | H27 | 59.1° | 180.0° |
| H22 | C13 | H23 | H24 | 120.0° | 120.0° |
| H25 | C14 | H26 | H27 | 120.0° | 120.0° |
| C15 | N4 | H28 | C10 | 180.0° | 179.9° |
| N4 | C15 | C16 | C17 | 120.4° | 120.0° |
| N4 | C15 | C16 | H29 | 120.7° | 120.0° |
| N4 | C15 | C17 | H29 | 120.8° | 120.0° |
| N4 | C15 | C16 | O4 | 76.4° | 28.2° |
| N4 | C15 | C17 | C18 | 93.0° | 63.5° |
| N4 | C15 | C17 | H30 | 27.9° | 56.6° |
| N4 | C15 | C17 | H31 | 146.2° | 176.5° |
| N4 | C15 | C16 | N8 | 102.9° | 151.8° |
| H28 | N4 | C15 | C16 | 28.6° | 25.0° |
| H28 | N4 | C15 | C17 | 91.0° | 95.0° |
| H28 | N4 | C15 | H29 | 148.8° | 145.0° |
| C16 | C15 | C17 | H29 | 118.9° | 120.0° |
| C15 | C16 | O4 | N8 | 179.3° | 180.0° |
| C16 | C15 | C17 | C18 | 146.7° | 176.5° |
| C16 | C15 | C17 | H30 | 92.5° | 63.4° |
| C16 | C15 | C17 | H31 | 25.8° | 56.5° |
| C15 | C16 | N8 | C21 | 175.1° | 175.3° |
| C15 | C16 | N8 | C25 | 10.6° | 4.5° |
| C16 | C15 | N4 | C10 | 151.4° | 155.0° |
| C17 | C15 | C16 | O4 | 44.0° | 91.8° |
| C15 | C17 | C18 | H30 | 120.9° | 120.0° |
| C15 | C17 | C18 | H31 | 120.9° | 120.0° |
| C15 | C17 | H30 | H31 | 117.3° | 119.9° |
| C15 | C17 | C18 | C19 | 179.5° | 180.0° |
| C15 | C17 | C18 | H32 | 59.4° | 60.0° |
| C15 | C17 | C18 | H33 | 60.3° | 60.0° |
| C17 | C15 | N4 | C10 | 89.0° | 85.0° |
| C17 | C15 | C16 | N8 | 136.7° | 88.2° |
| H29 | C15 | C16 | O4 | 162.9° | 148.2° |
| H29 | C15 | C17 | C18 | 27.8° | 56.5° |
| H29 | C15 | C17 | H30 | 148.7° | 176.6° |
| H29 | C15 | C17 | H31 | 93.1° | 63.5° |
| H29 | C15 | N4 | C10 | 31.2° | 35.0° |
| H29 | C15 | C16 | N8 | 17.8° | 31.8° |
| O4 | C16 | N8 | C21 | 5.6° | 4.7° |
| O4 | C16 | N8 | C25 | 168.7° | 175.5° |
| C18 | C17 | H30 | H31 | 117.3° | 120.1° |
| C17 | C18 | C19 | H32 | 120.1° | 120.0° |
| C17 | C18 | C19 | H33 | 120.1° | 120.0° |
| C17 | C18 | H32 | H33 | 119.6° | 120.1° |
| C17 | C18 | C19 | N5 | 170.7° | 180.0° |
| C17 | C18 | C19 | H34 | 50.3° | 60.0° |
| C17 | C18 | C19 | H35 | 68.8° | 60.0° |
| H30 | C17 | C18 | C19 | 59.6° | 60.0° |
| H30 | C17 | C18 | H32 | 179.7° | 180.0° |
| H30 | C17 | C18 | H33 | 60.6° | 60.0° |
| H31 | C17 | C18 | C19 | 58.7° | 60.0° |
| H31 | C17 | C18 | H32 | 61.4° | 59.9° |
| H31 | C17 | C18 | H33 | 178.9° | 180.0° |
| C19 | C18 | H32 | H33 | 119.6° | 120.0° |
| C18 | C19 | N5 | H34 | 120.5° | 119.9° |
| C18 | C19 | N5 | H35 | 120.5° | 120.0° |
| C18 | C19 | H34 | H35 | 118.6° | 120.0° |
| C18 | C19 | N5 | C20 | 81.1° | 180.0° |
| C18 | C19 | N5 | H36 | 98.8° | 0.1° |
| H32 | C18 | C19 | N5 | 69.1° | 60.1° |
| H32 | C18 | C19 | H34 | 170.4° | NaN° |
| H32 | C18 | C19 | H35 | 51.3° | 59.9° |
| H33 | C18 | C19 | N5 | 50.6° | 60.0° |
| H33 | C18 | C19 | H34 | 69.9° | 60.0° |
| H33 | C18 | C19 | H35 | 171.0° | 180.0° |
| N5 | C19 | H34 | H35 | 118.6° | 120.0° |
| C19 | N5 | C20 | H36 | 180.0° | 179.9° |
| C19 | N5 | C20 | N6 | 0.6° | 0.1° |
| C19 | N5 | C20 | N7 | 179.9° | 180.0° |
| H34 | C19 | N5 | C20 | 158.4° | 60.1° |
| H34 | C19 | N5 | H36 | 21.6° | 120.0° |
| H35 | C19 | N5 | C20 | 39.3° | 60.0° |
| H35 | C19 | N5 | H36 | 140.7° | 119.9° |
| N5 | C20 | N6 | N7 | 179.3° | 179.9° |
| N5 | C20 | N6 | H37 | 179.3° | 0.0° |
| N5 | C20 | N6 | H38 | 0.7° | 179.9° |
| N5 | C20 | N7 | H39 | 179.4° | 180.0° |
| N5 | C20 | N7 | H40 | 0.6° | 0.1° |
| H36 | N5 | C20 | N6 | 179.4° | 180.0° |
| H36 | N5 | C20 | N7 | 0.1° | 0.1° |
| C20 | N6 | H37 | H38 | 180.0° | 180.0° |
| N6 | C20 | N7 | H39 | 0.0° | 0.0° |
| N6 | C20 | N7 | H40 | 180.0° | 180.0° |
| N7 | C20 | N6 | H37 | 0.0° | 180.0° |
| N7 | C20 | N6 | H38 | 180.0° | 0.0° |
| C20 | N7 | H39 | H40 | 180.0° | 180.0° |
| C21 | N8 | C25 | C16 | 174.7° | 179.8° |
| N8 | C21 | C22 | C23 | 115.5° | 117.8° |
| N8 | C21 | C22 | H41 | 123.3° | 121.0° |
| N8 | C21 | C23 | H41 | 117.9° | 119.5° |
| N8 | C21 | C22 | O5 | 31.0° | 0.1° |
| N8 | C21 | C23 | C24 | 22.7° | 22.2° |
| N8 | C21 | C23 | H42 | 142.0° | 140.6° |
| N8 | C21 | C23 | H43 | 96.6° | 96.2° |
| C21 | N8 | C25 | C24 | 13.9° | 24.4° |
| C21 | N8 | C25 | H46 | 105.1° | 94.5° |
| C21 | N8 | C25 | H47 | 133.0° | 143.2° |
| N8 | C21 | C22 | N9 | 149.5° | 180.0° |
| C25 | N8 | C21 | C22 | 114.6° | 120.7° |
| C25 | N8 | C21 | C23 | 5.3° | 1.3° |
| C25 | N8 | C21 | H41 | 122.6° | 118.3° |
| N8 | C25 | C24 | C23 | 28.1° | 37.3° |
| N8 | C25 | C24 | H46 | 119.0° | 118.8° |
| N8 | C25 | C24 | H47 | 119.0° | 118.8° |
| N8 | C25 | C24 | H44 | 91.3° | 80.8° |
| N8 | C25 | C24 | H45 | 147.6° | 155.3° |
| N8 | C25 | H46 | H47 | 122.7° | 122.3° |
| C22 | C21 | C23 | H41 | 121.2° | 121.1° |
| C21 | C22 | O5 | N9 | 179.5° | 179.9° |
| C22 | C21 | C23 | C24 | 98.1° | 97.2° |
| C22 | C21 | C23 | H42 | 21.2° | 21.2° |
| C22 | C21 | C23 | H43 | 142.6° | 144.4° |
| C21 | C22 | N9 | C26 | 173.5° | 180.0° |
| C21 | C22 | N9 | H48 | 6.5° | 0.0° |
| C22 | C21 | N8 | C16 | 70.2° | 59.5° |
| C23 | C21 | C22 | O5 | 84.5° | 117.8° |
| C21 | C23 | C24 | H42 | 119.3° | 118.4° |
| C21 | C23 | C24 | H43 | 119.3° | 118.4° |
| C21 | C23 | H42 | H43 | 121.9° | 123.2° |
| C21 | C23 | C24 | C25 | 32.0° | 35.7° |
| C21 | C23 | C24 | H44 | 87.4° | 82.6° |
| C21 | C23 | C24 | H45 | 151.5° | 153.5° |
| C23 | C21 | N8 | C16 | 170.0° | 178.9° |
| C23 | C21 | C22 | N9 | 95.1° | 62.2° |
| H41 | C21 | C22 | O5 | 154.3° | 121.0° |
| H41 | C21 | C23 | C24 | 140.6° | 141.7° |
| H41 | C21 | C23 | H42 | 100.0° | 99.9° |
| H41 | C21 | C23 | H43 | 21.3° | 23.3° |
| H41 | C21 | N8 | C16 | 52.6° | 61.5° |
| H41 | C21 | C22 | N9 | 26.2° | 59.0° |
| O5 | C22 | N9 | C26 | 6.9° | 0.1° |
| O5 | C22 | N9 | H48 | 173.0° | 180.0° |
| C24 | C23 | H42 | H43 | 122.0° | 123.2° |
| C23 | C24 | C25 | H44 | 119.5° | 118.1° |
| C23 | C24 | C25 | H45 | 119.4° | 118.0° |
| C23 | C24 | H44 | H45 | 121.7° | 124.0° |
| C23 | C24 | C25 | H46 | 90.9° | 81.6° |
| C23 | C24 | C25 | H47 | 147.2° | 156.0° |
| H42 | C23 | C24 | C25 | 151.3° | 154.1° |
| H42 | C23 | C24 | H44 | 31.9° | 35.9° |
| H42 | C23 | C24 | H45 | 89.2° | 88.0° |
| H43 | C23 | C24 | C25 | 87.3° | 82.7° |
| H43 | C23 | C24 | H44 | 153.3° | 159.1° |
| H43 | C23 | C24 | H45 | 32.2° | 35.1° |
| C25 | C24 | H44 | H45 | 121.7° | 123.9° |
| C24 | C25 | H46 | H47 | 122.8° | 122.4° |
| C24 | C25 | N8 | C16 | 171.4° | 155.8° |
| H44 | C24 | C25 | H46 | 149.6° | 160.3° |
| H44 | C24 | C25 | H47 | 27.7° | 37.9° |
| H45 | C24 | C25 | H46 | 28.5° | 36.4° |
| H45 | C24 | C25 | H47 | 93.4° | 86.0° |
| H46 | C25 | N8 | C16 | 69.6° | 85.3° |
| H47 | C25 | N8 | C16 | 52.3° | 37.0° |
| C26 | N9 | H48 | C22 | 180.0° | 180.0° |
| N9 | C26 | C27 | C28 | 122.1° | 120.0° |
| N9 | C26 | C27 | H49 | 120.9° | 120.0° |
| N9 | C26 | C28 | H49 | 119.7° | 120.0° |
| N9 | C26 | C27 | O6 | 58.5° | 17.6° |
| N9 | C26 | C28 | C29 | 179.4° | 64.2° |
| N9 | C26 | C28 | C30 | 55.9° | 55.8° |
| N9 | C26 | C28 | H50 | 62.3° | 175.8° |
| N9 | C26 | C27 | N10 | 122.1° | 162.4° |
| H48 | N9 | C26 | C27 | 66.3° | 25.0° |
| H48 | N9 | C26 | C28 | 54.2° | 95.0° |
| H48 | N9 | C26 | H49 | 173.3° | 145.0° |
| C27 | C26 | C28 | H49 | 117.1° | 120.0° |
| C26 | C27 | O6 | N10 | 179.4° | 180.0° |
| C27 | C26 | C28 | C29 | 57.4° | 175.8° |
| C27 | C26 | C28 | C30 | 179.1° | 64.2° |
| C27 | C26 | C28 | H50 | 60.9° | 55.8° |
| C26 | C27 | N10 | C31 | 174.5° | 175.5° |
| C26 | C27 | N10 | H57 | 5.4° | 4.5° |
| C27 | C26 | N9 | C22 | 113.7° | 155.0° |
| C28 | C26 | C27 | O6 | 63.5° | 102.4° |
| C26 | C28 | C29 | C30 | 123.1° | 120.0° |
| C26 | C28 | C29 | H50 | 118.1° | 120.1° |
| C26 | C28 | C30 | H50 | 118.1° | 120.0° |
| C26 | C28 | C29 | H51 | 180.0° | 68.0° |
| C26 | C28 | C29 | H52 | 60.0° | 172.0° |
| C26 | C28 | C29 | H53 | 60.0° | 51.9° |
| C26 | C28 | C30 | H54 | 180.0° | 60.0° |
| C26 | C28 | C30 | H55 | 60.0° | 180.0° |
| C26 | C28 | C30 | H56 | 60.0° | 60.0° |
| C28 | C26 | N9 | C22 | 125.8° | 85.0° |
| C28 | C26 | C27 | N10 | 115.9° | 77.6° |
| H49 | C26 | C27 | O6 | 179.5° | 137.6° |
| H49 | C26 | C28 | C29 | 59.7° | 55.8° |
| H49 | C26 | C28 | C30 | 63.8° | 175.8° |
| H49 | C26 | C28 | H50 | 178.0° | 64.2° |
| H49 | C26 | N9 | C22 | 6.8° | 35.0° |
| H49 | C26 | C27 | N10 | 1.1° | 42.4° |
| O6 | C27 | N10 | C31 | 4.8° | 4.6° |
| O6 | C27 | N10 | H57 | 175.2° | 175.5° |
| C29 | C28 | C30 | H50 | 118.8° | 119.9° |
| C28 | C29 | H51 | H52 | 120.0° | 120.0° |
| C28 | C29 | H51 | H53 | 120.0° | 119.9° |
| C28 | C29 | H52 | H53 | 120.0° | 120.0° |
| C29 | C28 | C30 | H54 | 56.8° | 180.0° |
| C29 | C28 | C30 | H55 | 63.2° | 60.0° |
| C29 | C28 | C30 | H56 | 176.8° | 60.0° |
| C30 | C28 | C29 | H51 | 56.9° | 52.0° |
| C30 | C28 | C29 | H52 | 177.0° | 68.0° |
| C30 | C28 | C29 | H53 | 63.1° | 171.9° |
| C28 | C30 | H54 | H55 | 120.0° | 120.0° |
| C28 | C30 | H54 | H56 | 120.0° | 120.0° |
| C28 | C30 | H55 | H56 | 120.0° | 120.0° |
| H50 | C28 | C29 | H51 | 61.8° | 172.0° |
| H50 | C28 | C29 | H52 | 58.2° | 52.0° |
| H50 | C28 | C29 | H53 | 178.1° | 68.1° |
| H50 | C28 | C30 | H54 | 61.9° | 60.0° |
| H50 | C28 | C30 | H55 | 178.1° | 60.0° |
| H50 | C28 | C30 | H56 | 58.0° | 180.0° |
| H51 | C29 | H52 | H53 | 120.0° | 120.0° |
| H54 | C30 | H55 | H56 | 120.0° | 120.0° |
| C31 | N10 | H57 | C27 | 180.0° | 179.9° |
| N10 | C31 | C32 | C33 | 122.0° | 120.1° |
| N10 | C31 | C32 | H58 | 119.5° | 120.0° |
| N10 | C31 | C33 | H58 | 120.8° | 120.0° |
| N10 | C31 | C32 | O7 | 53.1° | 0.1° |
| N10 | C31 | C33 | C34 | 165.4° | 65.0° |
| N10 | C31 | C33 | H59 | 45.2° | 55.1° |
| N10 | C31 | C33 | H60 | 74.3° | 175.0° |
| N10 | C31 | C32 | N11 | 126.1° | 180.0° |
| H57 | N10 | C31 | C32 | 77.5° | 25.1° |
| H57 | N10 | C31 | C33 | 43.4° | 95.0° |
| H57 | N10 | C31 | H58 | 163.5° | 145.0° |
| C32 | C31 | C33 | H58 | 118.6° | 119.9° |
| C31 | C32 | O7 | N11 | 179.1° | 179.9° |
| C32 | C31 | C33 | C34 | 73.9° | 175.0° |
| C32 | C31 | C33 | H59 | 165.9° | 65.0° |
| C32 | C31 | C33 | H60 | 46.3° | 55.0° |
| C31 | C32 | N11 | C35 | 176.7° | 180.0° |
| C31 | C32 | N11 | H64 | 3.3° | 0.1° |
| C32 | C31 | N10 | C27 | 102.4° | 155.0° |
| C33 | C31 | C32 | O7 | 69.0° | 120.0° |
| C31 | C33 | C34 | H59 | 120.2° | 120.0° |
| C31 | C33 | C34 | H60 | 120.2° | 120.0° |
| C31 | C33 | H59 | H60 | 119.4° | 120.0° |
| C31 | C33 | C34 | H61 | 180.0° | 60.0° |
| C31 | C33 | C34 | H62 | 60.0° | 60.0° |
| C31 | C33 | C34 | H63 | 60.0° | 180.0° |
| C33 | C31 | N10 | C27 | 136.6° | 84.9° |
| C33 | C31 | C32 | N11 | 111.9° | 59.9° |
| H58 | C31 | C32 | O7 | 172.6° | 120.1° |
| H58 | C31 | C33 | C34 | 44.7° | 55.0° |
| H58 | C31 | C33 | H59 | 75.5° | 175.1° |
| H58 | C31 | C33 | H60 | 164.9° | 65.0° |
| H58 | C31 | N10 | C27 | 16.5° | 35.0° |
| H58 | C31 | C32 | N11 | 6.6° | 60.0° |
| O7 | C32 | N11 | C35 | 4.1° | 0.0° |
| O7 | C32 | N11 | H64 | 175.9° | 180.0° |
| C34 | C33 | H59 | H60 | 119.4° | 120.0° |
| C33 | C34 | H61 | H62 | 120.0° | 120.0° |
| C33 | C34 | H61 | H63 | 120.0° | 120.0° |
| C33 | C34 | H62 | H63 | 120.0° | 120.0° |
| H59 | C33 | C34 | H61 | 59.8° | 180.0° |
| H59 | C33 | C34 | H62 | 179.8° | 60.0° |
| H59 | C33 | C34 | H63 | 60.2° | 60.0° |
| H60 | C33 | C34 | H61 | 59.8° | 60.0° |
| H60 | C33 | C34 | H62 | 60.2° | NaN° |
| H60 | C33 | C34 | H63 | 179.8° | 60.0° |
| H61 | C34 | H62 | H63 | 120.0° | 120.0° |
| C35 | N11 | H64 | C32 | 180.0° | 180.0° |
| N11 | C35 | C36 | C37 | 121.0° | 120.0° |
| N11 | C35 | C36 | H65 | 120.0° | 120.0° |
| N11 | C35 | C37 | H65 | 120.8° | 120.0° |
| N11 | C35 | C36 | O8 | 86.8° | 0.0° |
| N11 | C35 | C37 | C38 | 60.1° | 64.9° |
| N11 | C35 | C37 | H66 | 60.7° | 55.0° |
| N11 | C35 | C37 | H67 | 179.1° | 175.0° |
| N11 | C35 | C36 | N12 | 93.0° | 180.0° |
| H64 | N11 | C35 | C36 | 89.0° | 25.0° |
| H64 | N11 | C35 | C37 | 31.2° | 95.0° |
| H64 | N11 | C35 | H65 | 151.5° | 145.1° |
| C36 | C35 | C37 | H65 | 119.1° | 120.0° |
| C35 | C36 | O8 | N12 | 179.9° | 179.9° |
| C36 | C35 | C37 | C38 | 179.8° | 175.0° |
| C36 | C35 | C37 | H66 | 59.4° | 65.0° |
| C36 | C35 | C37 | H67 | 59.0° | 55.0° |
| C35 | C36 | N12 | C40 | 178.8° | 180.0° |
| C35 | C36 | N12 | H73 | 1.2° | 0.0° |
| C36 | C35 | N11 | C32 | 91.0° | 155.0° |
| C37 | C35 | C36 | O8 | 34.1° | 120.0° |
| C35 | C37 | C38 | H66 | 120.8° | 120.0° |
| C35 | C37 | C38 | H67 | 120.8° | 120.0° |
| C35 | C37 | H66 | H67 | 117.6° | 120.0° |
| C35 | C37 | C38 | S1 | 161.2° | 180.0° |
| C35 | C37 | C38 | H68 | 78.4° | 60.0° |
| C35 | C37 | C38 | H69 | 40.7° | 60.0° |
| C37 | C35 | N11 | C32 | 148.8° | 85.0° |
| C37 | C35 | C36 | N12 | 146.0° | 59.9° |
| H65 | C35 | C36 | O8 | 153.1° | 120.0° |
| H65 | C35 | C37 | C38 | 60.7° | 55.0° |
| H65 | C35 | C37 | H66 | 178.5° | 175.0° |
| H65 | C35 | C37 | H67 | 60.1° | 65.0° |
| H65 | C35 | N11 | C32 | 28.5° | 35.0° |
| H65 | C35 | C36 | N12 | 27.0° | 60.0° |
| O8 | C36 | N12 | C40 | 1.1° | 0.1° |
| O8 | C36 | N12 | H73 | 179.0° | 179.9° |
| C38 | C37 | H66 | H67 | 117.5° | 120.0° |
| C37 | C38 | S1 | H68 | 120.5° | 120.0° |
| C37 | C38 | S1 | H69 | 120.5° | 120.0° |
| C37 | C38 | H68 | H69 | 118.5° | 120.0° |
| C37 | C38 | S1 | C39 | 70.4° | 180.0° |
| H66 | C37 | C38 | S1 | 40.4° | 60.0° |
| H66 | C37 | C38 | H68 | 160.8° | 180.0° |
| H66 | C37 | C38 | H69 | 80.1° | 60.0° |
| H67 | C37 | C38 | S1 | 78.0° | 60.0° |
| H67 | C37 | C38 | H68 | 42.4° | 60.0° |
| H67 | C37 | C38 | H69 | 161.5° | 180.0° |
| S1 | C38 | H68 | H69 | 118.5° | 120.0° |
| C38 | S1 | C39 | H70 | 180.0° | 180.0° |
| C38 | S1 | C39 | H71 | 60.0° | 60.0° |
| C38 | S1 | C39 | H72 | 60.0° | 60.0° |
| H68 | C38 | S1 | C39 | 169.1° | 60.0° |
| H69 | C38 | S1 | C39 | 50.0° | 60.0° |
| S1 | C39 | H70 | H71 | 120.0° | 120.0° |
| S1 | C39 | H70 | H72 | 120.0° | 120.0° |
| S1 | C39 | H71 | H72 | 120.0° | 120.1° |
| H70 | C39 | H71 | H72 | 120.0° | 119.9° |
| C40 | N12 | H73 | C36 | 180.0° | 180.0° |
| N12 | C40 | C41 | C42 | 123.3° | 120.0° |
| N12 | C40 | C41 | H74 | 119.4° | 120.0° |
| N12 | C40 | C42 | H74 | 119.3° | 120.0° |
| N12 | C40 | C41 | O9 | 46.2° | 16.4° |
| N12 | C40 | C42 | C43 | 174.9° | 65.2° |
| N12 | C40 | C42 | C44 | 62.4° | 54.8° |
| N12 | C40 | C42 | H75 | 55.9° | 174.8° |
| N12 | C40 | C41 | N13 | 133.8° | 163.6° |
| H73 | N12 | C40 | C41 | 90.0° | 25.0° |
| H73 | N12 | C40 | C42 | 32.3° | 95.1° |
| H73 | N12 | C40 | H74 | 151.1° | 145.0° |
| C41 | C40 | C42 | H74 | 117.4° | 120.0° |
| C40 | C41 | O9 | N13 | 180.0° | 180.0° |
| C41 | C40 | C42 | C43 | 51.6° | 174.8° |
| C41 | C40 | C42 | C44 | 174.3° | 65.2° |
| C41 | C40 | C42 | H75 | 67.4° | 54.7° |
| C40 | C41 | N13 | C45 | 179.8° | 175.3° |
| C40 | C41 | N13 | H82 | 0.1° | 4.7° |
| C41 | C40 | N12 | C36 | 90.0° | 155.0° |
| C42 | C40 | C41 | O9 | 77.1° | 103.6° |
| C40 | C42 | C43 | C44 | 121.9° | 120.0° |
| C40 | C42 | C43 | H75 | 118.9° | 120.0° |
| C40 | C42 | C44 | H75 | 118.3° | 119.9° |
| C40 | C42 | C43 | H76 | 180.0° | 60.0° |
| C40 | C42 | C43 | H77 | 60.0° | 180.0° |
| C40 | C42 | C43 | H78 | 60.0° | 60.1° |
| C40 | C42 | C44 | H79 | 180.0° | 64.8° |
| C40 | C42 | C44 | H80 | 60.0° | 175.2° |
| C40 | C42 | C44 | H81 | 60.0° | 55.1° |
| C42 | C40 | N12 | C36 | 147.7° | 84.9° |
| C42 | C40 | C41 | N13 | 102.9° | 76.4° |
| H74 | C40 | C41 | O9 | 165.6° | 136.3° |
| H74 | C40 | C42 | C43 | 65.8° | 54.8° |
| H74 | C40 | C42 | C44 | 56.9° | 174.8° |
| H74 | C40 | C42 | H75 | 175.3° | 65.3° |
| H74 | C40 | N12 | C36 | 28.9° | 35.0° |
| H74 | C40 | C41 | N13 | 14.4° | 43.6° |
| O9 | C41 | N13 | C45 | 0.1° | 4.7° |
| O9 | C41 | N13 | H82 | 179.9° | 175.3° |
| C43 | C42 | C44 | H75 | 119.2° | 120.1° |
| C42 | C43 | H76 | H77 | 120.0° | 120.0° |
| C42 | C43 | H76 | H78 | 120.0° | 120.0° |
| C42 | C43 | H77 | H78 | 120.0° | 120.0° |
| C43 | C42 | C44 | H79 | 57.5° | 175.2° |
| C43 | C42 | C44 | H80 | 62.5° | 55.2° |
| C43 | C42 | C44 | H81 | 177.5° | 64.9° |
| C44 | C42 | C43 | H76 | 58.1° | 60.0° |
| C44 | C42 | C43 | H77 | 178.1° | 60.0° |
| C44 | C42 | C43 | H78 | 61.9° | 180.0° |
| C42 | C44 | H79 | H80 | 120.0° | 120.0° |
| C42 | C44 | H79 | H81 | 120.0° | 119.9° |
| C42 | C44 | H80 | H81 | 120.0° | 120.0° |
| H75 | C42 | C43 | H76 | 61.2° | 180.0° |
| H75 | C42 | C43 | H77 | 58.9° | 60.0° |
| H75 | C42 | C43 | H78 | 178.9° | 59.9° |
| H75 | C42 | C44 | H79 | 61.7° | 55.1° |
| H75 | C42 | C44 | H80 | 178.3° | 64.9° |
| H75 | C42 | C44 | H81 | 58.3° | 175.1° |
| H76 | C43 | H77 | H78 | 119.9° | 120.0° |
| H79 | C44 | H80 | H81 | 120.0° | 120.0° |
| C45 | N13 | H82 | C41 | 180.0° | 180.0° |
| N13 | C45 | C46 | C47 | 122.1° | 120.0° |
| N13 | C45 | C46 | H83 | 120.0° | 120.0° |
| N13 | C45 | C47 | H83 | 119.7° | 120.0° |
| N13 | C45 | C46 | O10 | 26.3° | 27.1° |
| N13 | C45 | C47 | C48 | 69.9° | 63.5° |
| N13 | C45 | C47 | H84 | 50.7° | 56.5° |
| N13 | C45 | C47 | H85 | 169.5° | 176.4° |
| N13 | C45 | C46 | N17 | 154.2° | 152.8° |
| H82 | N13 | C45 | C46 | 82.1° | 25.0° |
| H82 | N13 | C45 | C47 | 39.1° | 95.0° |
| H82 | N13 | C45 | H83 | 158.3° | 145.0° |
| C46 | C45 | C47 | H83 | 118.0° | 120.0° |
| C45 | C46 | O10 | N17 | 179.5° | 179.9° |
| C46 | C45 | C47 | C48 | 167.8° | 176.5° |
| C46 | C45 | C47 | H84 | 71.6° | 63.5° |
| C46 | C45 | C47 | H85 | 47.2° | 56.4° |
| C45 | C46 | N17 | C51 | 178.6° | 174.1° |
| C45 | C46 | N17 | C55 | 3.7° | 6.1° |
| C46 | C45 | N13 | C41 | 97.9° | 155.0° |
| C47 | C45 | C46 | O10 | 95.8° | 92.9° |
| C45 | C47 | C48 | H84 | 120.6° | 120.0° |
| C45 | C47 | C48 | H85 | 120.6° | 120.1° |
| C45 | C47 | H84 | H85 | 118.1° | 120.0° |
| C45 | C47 | C48 | C49 | 178.1° | 180.0° |
| C45 | C47 | C48 | H86 | 57.9° | 60.0° |
| C45 | C47 | C48 | H87 | 61.8° | 59.9° |
| C47 | C45 | N13 | C41 | 140.9° | 85.0° |
| C47 | C45 | C46 | N17 | 83.8° | 87.1° |
| H83 | C45 | C46 | O10 | 146.3° | 147.1° |
| H83 | C45 | C47 | C48 | 49.8° | 56.5° |
| H83 | C45 | C47 | H84 | 170.4° | 176.5° |
| H83 | C45 | C47 | H85 | 70.8° | 63.6° |
| H83 | C45 | N13 | C41 | 21.6° | 35.0° |
| H83 | C45 | C46 | N17 | 34.2° | 32.9° |
| O10 | C46 | N17 | C51 | 1.9° | 5.9° |
| O10 | C46 | N17 | C55 | 176.8° | 173.9° |
| C48 | C47 | H84 | H85 | 118.1° | 119.9° |
| C47 | C48 | C49 | H86 | 120.2° | 120.0° |
| C47 | C48 | C49 | H87 | 120.2° | 120.1° |
| C47 | C48 | H86 | H87 | 119.5° | 119.9° |
| C47 | C48 | C49 | N14 | 178.9° | 180.0° |
| C47 | C48 | C49 | H88 | 58.5° | 60.0° |
| C47 | C48 | C49 | H89 | 60.7° | 60.0° |
| H84 | C47 | C48 | C49 | 61.3° | 60.0° |
| H84 | C47 | C48 | H86 | 178.5° | 180.0° |
| H84 | C47 | C48 | H87 | 58.8° | 60.1° |
| H85 | C47 | C48 | C49 | 57.5° | 59.9° |
| H85 | C47 | C48 | H86 | 62.7° | 60.1° |
| H85 | C47 | C48 | H87 | 177.6° | 180.0° |
| C49 | C48 | H86 | H87 | 119.5° | 120.0° |
| C48 | C49 | N14 | H88 | 120.4° | 120.0° |
| C48 | C49 | N14 | H89 | 120.4° | 120.0° |
| C48 | C49 | H88 | H89 | 118.9° | 120.0° |
| C48 | C49 | N14 | C50 | 177.7° | 180.0° |
| C48 | C49 | N14 | H90 | 2.3° | 0.0° |
| H86 | C48 | C49 | N14 | 60.9° | 60.0° |
| H86 | C48 | C49 | H88 | 178.7° | 180.0° |
| H86 | C48 | C49 | H89 | 59.4° | 60.0° |
| H87 | C48 | C49 | N14 | 58.7° | 60.0° |
| H87 | C48 | C49 | H88 | 61.7° | 60.1° |
| H87 | C48 | C49 | H89 | 179.1° | 179.9° |
| N14 | C49 | H88 | H89 | 118.9° | 120.0° |
| C49 | N14 | C50 | H90 | 180.0° | 180.0° |
| C49 | N14 | C50 | N15 | 0.1° | 0.1° |
| C49 | N14 | C50 | N16 | 180.0° | 179.9° |
| H88 | C49 | N14 | C50 | 57.3° | 60.0° |
| H88 | C49 | N14 | H90 | 122.7° | 120.0° |
| H89 | C49 | N14 | C50 | 62.0° | 60.0° |
| H89 | C49 | N14 | H90 | 118.0° | 120.0° |
| N14 | C50 | N15 | N16 | 180.0° | 179.9° |
| N14 | C50 | N15 | H91 | 180.0° | 0.1° |
| N14 | C50 | N15 | H92 | 0.0° | 180.0° |
| N14 | C50 | N16 | H93 | 180.0° | 180.0° |
| N14 | C50 | N16 | H94 | 0.0° | 0.1° |
| H90 | N14 | C50 | N15 | 179.9° | 180.0° |
| H90 | N14 | C50 | N16 | 0.0° | 0.1° |
| C50 | N15 | H91 | H92 | 180.0° | 179.9° |
| N15 | C50 | N16 | H93 | 0.0° | 0.1° |
| N15 | C50 | N16 | H94 | 180.0° | 180.0° |
| N16 | C50 | N15 | H91 | 0.0° | 180.0° |
| N16 | C50 | N15 | H92 | 180.0° | 0.1° |
| C50 | N16 | H93 | H94 | 180.0° | 179.9° |
| C51 | N17 | C55 | C46 | 175.2° | 179.8° |
| N17 | C51 | C52 | C53 | 115.7° | 117.8° |
| N17 | C51 | C52 | H95 | 124.0° | 121.0° |
| N17 | C51 | C53 | H95 | 117.7° | 119.4° |
| N17 | C51 | C52 | O11 | 34.9° | 0.0° |
| N17 | C51 | C53 | C54 | 22.5° | 22.2° |
| N17 | C51 | C53 | H96 | 141.8° | 140.6° |
| N17 | C51 | C53 | H97 | 96.9° | 96.1° |
| C51 | N17 | C55 | C54 | 8.7° | 24.4° |
| C51 | N17 | C55 | H100 | 110.5° | 94.5° |
| C51 | N17 | C55 | H101 | 127.8° | 143.2° |
| N17 | C51 | C52 | N18 | 144.1° | 180.0° |
| C55 | N17 | C51 | C52 | 111.1° | 120.7° |
| C55 | N17 | C51 | C53 | 8.5° | 1.2° |
| C55 | N17 | C51 | H95 | 125.4° | 118.3° |
| N17 | C55 | C54 | C53 | 23.0° | 37.3° |
| N17 | C55 | C54 | H100 | 119.1° | 118.9° |
| N17 | C55 | C54 | H101 | 119.1° | 118.8° |
| N17 | C55 | C54 | H98 | 96.6° | 80.8° |
| N17 | C55 | C54 | H99 | 142.6° | 155.3° |
| N17 | C55 | H100 | H101 | 122.6° | 122.2° |
| C52 | C51 | C53 | H95 | 120.4° | 121.1° |
| C51 | C52 | O11 | N18 | 178.9° | 180.0° |
| C52 | C51 | C53 | C54 | 99.4° | 97.2° |
| C52 | C51 | C53 | H96 | 19.9° | 21.1° |
| C52 | C51 | C53 | H97 | 141.2° | 144.4° |
| C51 | C52 | N18 | C56 | 167.3° | 180.0° |
| C51 | C52 | N18 | H102 | 12.7° | 0.0° |
| C52 | C51 | N17 | C46 | 73.3° | 59.5° |
| C53 | C51 | C52 | O11 | 80.8° | 117.8° |
| C51 | C53 | C54 | H96 | 119.4° | 118.3° |
| C51 | C53 | C54 | H97 | 119.4° | 118.4° |
| C51 | C53 | H96 | H97 | 121.8° | 123.2° |
| C51 | C53 | C54 | C55 | 28.7° | 35.7° |
| C51 | C53 | C54 | H98 | 90.9° | 82.6° |
| C51 | C53 | C54 | H99 | 148.2° | 153.6° |
| C53 | C51 | N17 | C46 | 167.1° | 178.9° |
| C53 | C51 | C52 | N18 | 100.2° | 62.2° |
| H95 | C51 | C52 | O11 | 158.9° | 121.0° |
| H95 | C51 | C53 | C54 | 140.2° | 141.7° |
| H95 | C51 | C53 | H96 | 100.5° | 100.0° |
| H95 | C51 | C53 | H97 | 20.8° | 23.3° |
| H95 | C51 | N17 | C46 | 50.2° | 61.5° |
| H95 | C51 | C52 | N18 | 20.2° | 59.0° |
| O11 | C52 | N18 | C56 | 13.7° | 0.0° |
| O11 | C52 | N18 | H102 | 166.3° | 180.0° |
| C54 | C53 | H96 | H97 | 121.8° | 123.2° |
| C53 | C54 | C55 | H98 | 119.6° | 118.1° |
| C53 | C54 | C55 | H99 | 119.6° | 118.0° |
| C53 | C54 | H98 | H99 | 121.2° | 123.9° |
| C53 | C54 | C55 | H100 | 96.1° | 81.6° |
| C53 | C54 | C55 | H101 | 142.1° | 156.1° |
| H96 | C53 | C54 | C55 | 148.1° | 154.0° |
| H96 | C53 | C54 | H98 | 28.5° | 35.8° |
| H96 | C53 | C54 | H99 | 92.4° | 88.1° |
| H97 | C53 | C54 | C55 | 90.7° | 82.7° |
| H97 | C53 | C54 | H98 | 149.7° | 159.1° |
| H97 | C53 | C54 | H99 | 28.9° | 35.2° |
| C55 | C54 | H98 | H99 | 121.2° | 123.9° |
| C54 | C55 | H100 | H101 | 122.6° | 122.4° |
| C54 | C55 | N17 | C46 | 176.1° | 155.8° |
| H98 | C54 | C55 | H100 | 144.3° | 160.3° |
| H98 | C54 | C55 | H101 | 22.5° | 38.0° |
| H99 | C54 | C55 | H100 | 23.4° | 36.4° |
| H99 | C54 | C55 | H101 | 98.3° | 85.9° |
| H100 | C55 | N17 | C46 | 64.8° | 85.3° |
| H101 | C55 | N17 | C46 | 57.0° | 37.0° |
| C56 | N18 | H102 | C52 | 180.0° | 180.0° |
| N18 | C56 | C57 | C58 | 121.1° | 120.0° |
| N18 | C56 | C57 | H103 | 119.7° | 120.1° |
| N18 | C56 | C58 | H103 | 122.4° | 120.1° |
| N18 | C56 | C57 | O12 | 54.0° | 17.7° |
| N18 | C56 | C58 | O13 | 34.8° | 59.3° |
| N18 | C56 | C58 | C59 | 156.1° | 60.7° |
| N18 | C56 | C58 | H104 | 85.1° | 179.3° |
| N18 | C56 | C57 | N19 | 125.7° | 162.2° |
| H102 | N18 | C56 | C57 | 71.0° | 25.0° |
| H102 | N18 | C56 | C58 | 48.1° | 95.0° |
| H102 | N18 | C56 | H103 | 169.9° | 145.0° |
| C57 | C56 | C58 | H103 | 119.4° | 119.9° |
| C56 | C57 | O12 | N19 | 179.7° | 180.0° |
| C57 | C56 | C58 | O13 | 153.0° | 60.7° |
| C57 | C56 | C58 | C59 | 85.6° | 179.3° |
| C57 | C56 | C58 | H104 | 33.1° | 59.3° |
| C56 | C57 | N19 | C60 | 177.3° | 175.3° |
| C56 | C57 | N19 | H109 | 2.7° | 4.6° |
| C57 | C56 | N18 | C52 | 109.0° | 155.0° |
| C58 | C56 | C57 | O12 | 67.1° | 102.3° |
| C56 | C58 | O13 | C59 | 121.9° | 120.0° |
| C56 | C58 | O13 | H104 | 119.0° | 120.0° |
| C56 | C58 | C59 | H104 | 118.5° | 120.0° |
| C56 | C58 | O13 | H105 | 180.0° | 60.0° |
| C56 | C58 | C59 | H106 | 180.0° | 66.8° |
| C56 | C58 | C59 | H107 | 60.0° | 173.1° |
| C56 | C58 | C59 | H108 | 60.0° | 53.2° |
| C58 | C56 | N18 | C52 | 132.0° | 85.0° |
| C58 | C56 | C57 | N19 | 113.2° | 77.8° |
| H103 | C56 | C57 | O12 | 173.7° | 137.8° |
| H103 | C56 | C58 | O13 | 87.6° | 179.4° |
| H103 | C56 | C58 | C59 | 33.7° | 59.4° |
| H103 | C56 | C58 | H104 | 152.5° | 60.7° |
| H103 | C56 | N18 | C52 | 10.2° | 35.0° |
| H103 | C56 | C57 | N19 | 6.0° | 42.2° |
| O12 | C57 | N19 | C60 | 2.5° | 4.6° |
| O12 | C57 | N19 | H109 | 177.5° | 175.4° |
| O13 | C58 | C59 | H104 | 119.9° | 120.0° |
| O13 | C58 | C59 | H106 | 58.4° | 53.1° |
| O13 | C58 | C59 | H107 | 178.5° | 66.9° |
| O13 | C58 | C59 | H108 | 61.6° | 173.2° |
| C59 | C58 | O13 | H105 | 58.1° | 179.9° |
| C58 | C59 | H106 | H107 | 120.0° | 120.0° |
| C58 | C59 | H106 | H108 | 120.0° | 120.0° |
| C58 | C59 | H107 | H108 | 120.0° | 119.9° |
| H104 | C58 | O13 | H105 | 61.0° | 60.0° |
| H104 | C58 | C59 | H106 | 61.5° | 173.2° |
| H104 | C58 | C59 | H107 | 58.6° | 53.1° |
| H104 | C58 | C59 | H108 | 178.5° | 66.8° |
| H106 | C59 | H107 | H108 | 120.0° | 120.0° |
| C60 | N19 | H109 | C57 | 180.0° | 180.0° |
| N19 | C60 | C61 | C62 | 123.2° | 120.0° |
| N19 | C60 | C61 | H110 | 119.3° | 120.0° |
| N19 | C60 | C62 | H110 | 119.4° | 120.0° |
| N19 | C60 | C61 | O14 | 140.2° | 0.0° |
| N19 | C60 | C62 | C63 | 171.9° | 60.0° |
| N19 | C60 | C62 | C64 | 65.0° | 60.0° |
| N19 | C60 | C62 | H111 | 53.3° | 180.0° |
| N19 | C60 | C61 | N20 | 17.1° | 180.0° |
| H109 | N19 | C60 | C61 | 62.1° | 25.0° |
| H109 | N19 | C60 | C62 | 60.3° | 95.0° |
| H109 | N19 | C60 | H110 | 179.1° | 145.0° |
| C61 | C60 | C62 | H110 | 117.6° | 120.0° |
| C60 | C61 | O14 | N20 | 69.1° | 179.9° |
| C61 | C60 | C62 | C63 | 48.9° | 180.0° |
| C61 | C60 | C62 | C64 | 172.0° | 60.0° |
| C61 | C60 | C62 | H111 | 69.7° | 60.0° |
| C60 | C61 | N20 | C65 | 90.0° | 180.0° |
| C60 | C61 | N20 | H118 | 90.0° | 0.0° |
| C61 | C60 | N19 | C57 | 118.0° | 155.0° |
| C62 | C60 | C61 | O14 | 96.6° | 120.0° |
| C60 | C62 | C63 | C64 | 122.9° | 120.1° |
| C60 | C62 | C63 | H111 | 118.5° | 120.0° |
| C60 | C62 | C64 | H111 | 118.2° | 120.0° |
| C60 | C62 | C63 | H112 | 180.0° | 180.0° |
| C60 | C62 | C63 | H113 | 60.0° | 60.0° |
| C60 | C62 | C63 | H114 | 60.0° | 60.0° |
| C60 | C62 | C64 | H115 | 180.0° | 59.9° |
| C60 | C62 | C64 | H116 | 60.0° | 180.0° |
| C60 | C62 | C64 | H117 | 60.0° | 60.0° |
| C62 | C60 | N19 | C57 | 119.7° | 85.0° |
| C62 | C60 | C61 | N20 | 106.1° | 60.0° |
| H110 | C60 | C61 | O14 | 20.8° | 120.0° |
| H110 | C60 | C62 | C63 | 68.7° | 60.0° |
| H110 | C60 | C62 | C64 | 54.4° | 180.0° |
| H110 | C60 | C62 | H111 | 172.7° | 60.0° |
| H110 | C60 | N19 | C57 | 0.9° | 35.0° |
| H110 | C60 | C61 | N20 | 136.4° | 60.0° |
| O14 | C61 | N20 | C65 | 90.0° | 0.1° |
| O14 | C61 | N20 | H118 | 90.0° | 180.0° |
| C63 | C62 | C64 | H111 | 118.6° | 120.0° |
| C62 | C63 | H112 | H113 | 120.0° | 120.0° |
| C62 | C63 | H112 | H114 | 120.0° | 119.9° |
| C62 | C63 | H113 | H114 | 120.0° | 120.0° |
| C63 | C62 | C64 | H115 | 56.8° | 180.0° |
| C63 | C62 | C64 | H116 | 63.2° | 60.0° |
| C63 | C62 | C64 | H117 | 176.8° | 60.0° |
| C64 | C62 | C63 | H112 | 57.1° | 59.9° |
| C64 | C62 | C63 | H113 | 177.2° | 180.0° |
| C64 | C62 | C63 | H114 | 62.9° | 60.0° |
| C62 | C64 | H115 | H116 | 120.0° | 120.0° |
| C62 | C64 | H115 | H117 | 120.0° | 119.9° |
| C62 | C64 | H116 | H117 | 120.0° | 120.0° |
| H111 | C62 | C63 | H112 | 61.5° | 60.0° |
| H111 | C62 | C63 | H113 | 58.5° | 60.0° |
| H111 | C62 | C63 | H114 | 178.5° | 180.0° |
| H111 | C62 | C64 | H115 | 61.8° | 60.1° |
| H111 | C62 | C64 | H116 | 178.2° | 60.0° |
| H111 | C62 | C64 | H117 | 58.2° | 180.0° |
| H112 | C63 | H113 | H114 | 120.0° | 120.0° |
| H115 | C64 | H116 | H117 | 120.0° | 120.0° |
| C65 | N20 | H118 | C61 | 90.0° | 180.0° |
| N20 | C65 | C66 | C67 | 90.0° | 120.0° |
| N20 | C65 | C66 | H119 | 90.0° | 120.0° |
| N20 | C65 | C67 | H119 | 90.0° | 120.0° |
| N20 | C65 | C66 | O15 | 90.0° | 0.0° |
| N20 | C65 | C66 | O16 | 90.0° | 180.0° |
| N20 | C65 | C67 | C68 | 90.0° | 65.0° |
| N20 | C65 | C67 | H120 | 90.0° | 175.0° |
| N20 | C65 | C67 | H121 | 90.0° | 55.0° |
| H118 | N20 | C65 | C66 | 90.0° | 95.0° |
| H118 | N20 | C65 | C67 | 90.0° | 25.0° |
| H118 | N20 | C65 | H119 | 90.0° | 145.0° |
| C66 | C65 | C67 | H119 | 90.0° | 120.0° |
| C65 | C66 | O15 | O16 | 90.0° | 180.0° |
| C66 | C65 | C67 | C68 | 90.0° | 175.0° |
| C66 | C65 | C67 | H120 | 90.0° | 55.0° |
| C66 | C65 | C67 | H121 | 90.0° | 64.9° |
| C65 | C66 | O16 | H131 | 90.0° | 180.0° |
| C66 | C65 | N20 | C61 | 90.0° | 85.0° |
| C67 | C65 | C66 | O15 | 90.0° | 120.0° |
| C67 | C65 | C66 | O16 | 90.0° | 60.0° |
| C65 | C67 | C68 | H120 | 90.0° | 120.0° |
| C65 | C67 | C68 | H121 | 90.0° | 120.0° |
| C65 | C67 | H120 | H121 | 90.0° | 120.0° |
| C65 | C67 | C68 | C69 | 90.0° | 180.0° |
| C65 | C67 | C68 | H122 | 90.0° | 60.0° |
| C65 | C67 | C68 | H123 | 90.0° | 60.0° |
| C67 | C65 | N20 | C61 | 90.0° | 155.0° |
| H119 | C65 | C66 | O15 | 90.0° | 120.0° |
| H119 | C65 | C66 | O16 | 90.0° | 60.0° |
| H119 | C65 | C67 | C68 | 90.0° | 55.0° |
| H119 | C65 | C67 | H120 | 90.0° | 65.0° |
| H119 | C65 | C67 | H121 | 90.0° | 175.0° |
| H119 | C65 | N20 | C61 | 90.0° | 35.0° |
| O15 | C66 | O16 | H131 | 90.0° | 0.0° |
| C68 | C67 | H120 | H121 | 90.0° | 119.9° |
| C67 | C68 | C69 | H122 | 90.0° | 120.0° |
| C67 | C68 | C69 | H123 | 90.0° | 119.9° |
| C67 | C68 | H122 | H123 | 90.0° | 120.0° |
| C67 | C68 | C69 | N21 | 90.0° | 180.0° |
| C67 | C68 | C69 | H124 | 90.0° | 60.0° |
| C67 | C68 | C69 | H125 | 90.0° | 60.0° |
| H120 | C67 | C68 | C69 | 90.0° | 59.9° |
| H120 | C67 | C68 | H122 | 90.0° | 180.0° |
| H120 | C67 | C68 | H123 | 90.0° | 60.0° |
| H121 | C67 | C68 | C69 | 90.0° | 60.0° |
| H121 | C67 | C68 | H122 | 90.0° | 60.1° |
| H121 | C67 | C68 | H123 | 90.0° | 179.9° |
| C69 | C68 | H122 | H123 | 90.0° | 120.1° |
| C68 | C69 | N21 | H124 | 90.0° | 120.0° |
| C68 | C69 | N21 | H125 | 90.0° | 120.0° |
| C68 | C69 | H124 | H125 | 90.0° | 120.0° |
| C68 | C69 | N21 | C70 | 90.0° | 180.0° |
| C68 | C69 | N21 | H126 | 90.0° | 0.0° |
| H122 | C68 | C69 | N21 | 90.0° | 60.1° |
| H122 | C68 | C69 | H124 | 90.0° | 180.0° |
| H122 | C68 | C69 | H125 | 90.0° | 59.9° |
| H123 | C68 | C69 | N21 | 90.0° | 60.0° |
| H123 | C68 | C69 | H124 | 90.0° | 59.9° |
| H123 | C68 | C69 | H125 | 90.0° | 180.0° |
| N21 | C69 | H124 | H125 | 90.0° | 120.0° |
| C69 | N21 | C70 | H126 | 90.0° | 179.9° |
| C69 | N21 | C70 | N22 | 90.0° | 0.1° |
| C69 | N21 | C70 | N23 | 90.0° | 180.0° |
| H124 | C69 | N21 | C70 | 90.0° | 60.0° |
| H124 | C69 | N21 | H126 | 90.0° | 120.0° |
| H125 | C69 | N21 | C70 | 90.0° | 60.0° |
| H125 | C69 | N21 | H126 | 90.0° | 120.0° |
| N21 | C70 | N22 | N23 | 90.0° | 179.9° |
| N21 | C70 | N22 | H127 | 90.0° | 0.0° |
| N21 | C70 | N22 | H128 | 90.0° | 180.0° |
| N21 | C70 | N23 | H129 | 90.0° | 180.0° |
| N21 | C70 | N23 | H130 | 90.0° | 0.1° |
| H126 | N21 | C70 | N22 | 90.0° | 180.0° |
| H126 | N21 | C70 | N23 | 90.0° | 0.1° |
| C70 | N22 | H127 | H128 | 90.0° | 180.0° |
| N22 | C70 | N23 | H129 | 90.0° | 0.1° |
| N22 | C70 | N23 | H130 | 90.0° | 180.0° |
| N23 | C70 | N22 | H127 | 90.0° | 180.0° |
| N23 | C70 | N22 | H128 | 90.0° | 0.0° |
| C70 | N23 | H129 | H130 | 90.0° | 179.9° |
