PRD_002553
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.43Å | 1.49Å | |
| N1 | H1 | sing | 1.02Å | 1.00Å | |
| C1 | C2 | sing | 1.55Å | 1.61Å | |
| C1 | C3 | sing | 1.54Å | 1.58Å | |
| C1 | H2 | sing | 1.05Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | O1 | doub | 1.17Å | 1.23Å | |
| N2 | C4 | sing | 1.48Å | 1.52Å | |
| N2 | C5 | sing | 1.52Å | 1.51Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.44Å | 1.61Å | |
| C5 | C10 | sing | 1.63Å | 1.57Å | |
| C5 | H9 | sing | 1.06Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.62Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.60Å | |
| C7 | C9 | sing | 1.53Å | 1.62Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | O2 | doub | 1.13Å | 1.21Å | |
| N3 | C11 | sing | 1.47Å | 1.52Å | |
| N3 | C12 | sing | 1.44Å | 1.51Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.57Å | 1.63Å | |
| C12 | C17 | sing | 1.46Å | 1.60Å | |
| C12 | H22 | sing | 1.03Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.62Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.60Å | |
| C14 | C16 | sing | 1.53Å | 1.61Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | O3 | doub | 1.27Å | 1.22Å | |
| N4 | C18 | sing | 1.38Å | 1.52Å | |
| N4 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.58Å | |
| C19 | C23 | sing | 1.45Å | 1.62Å | |
| C19 | H35 | sing | 1.01Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.62Å | |
| C20 | C22 | sing | 1.53Å | 1.60Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | O4 | doub | 1.24Å | 1.23Å | |
| N5 | C24 | sing | 1.46Å | 1.54Å | |
| N5 | C25 | sing | 1.46Å | 1.51Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.46Å | 1.59Å | |
| C25 | C27 | sing | 1.53Å | 1.59Å | |
| C25 | H46 | sing | 1.10Å | 1.10Å | |
| C26 | O5 | doub | 1.25Å | 1.23Å | |
| C27 | O6 | sing | 1.43Å | 1.47Å | |
| C27 | C33 | sing | 1.53Å | 1.62Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | C30 | sing | 1.53Å | 1.62Å | |
| C28 | C33 | sing | 1.53Å | 1.61Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | C33 | sing | 1.53Å | 1.61Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.61Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.61Å | |
| C31 | H55 | sing | 1.09Å | 1.10Å | |
| C31 | H56 | sing | 1.09Å | 1.10Å | |
| C32 | H57 | sing | 1.09Å | 1.10Å | |
| C32 | H58 | sing | 1.09Å | 1.10Å | |
| C32 | H59 | sing | 1.09Å | 1.10Å | |
| O6 | H60 | sing | 0.97Å | 0.95Å | |
| C33 | H61 | sing | 1.09Å | 1.10Å | |
| N6 | C34 | sing | 1.48Å | 1.53Å | |
| N6 | H62 | sing | 0.94Å | 1.00Å | |
| C34 | C35 | sing | 1.55Å | 1.59Å | |
| C34 | C36 | sing | 1.52Å | 1.63Å | |
| C34 | H63 | sing | 1.10Å | 1.10Å | |
| C35 | O7 | doub | 1.21Å | 1.24Å | |
| C36 | C37 | sing | 1.53Å | 1.62Å | |
| C36 | H64 | sing | 1.09Å | 1.10Å | |
| C36 | H65 | sing | 1.09Å | 1.10Å | |
| C37 | H66 | sing | 1.09Å | 1.10Å | |
| C37 | H67 | sing | 1.09Å | 1.10Å | |
| C37 | H68 | sing | 1.09Å | 1.10Å | |
| N7 | C38 | sing | 1.44Å | 1.52Å | |
| N7 | C40 | sing | 1.44Å | 1.56Å | |
| C38 | C39 | sing | 1.49Å | 1.60Å | |
| C38 | H69 | sing | 1.10Å | 1.10Å | |
| C38 | H70 | sing | 1.07Å | 1.10Å | |
| C39 | O8 | doub | 1.22Å | 1.24Å | |
| C40 | H71 | sing | 1.09Å | 1.10Å | |
| C40 | H72 | sing | 1.09Å | 1.10Å | |
| C40 | H73 | sing | 1.09Å | 1.10Å | |
| N8 | C41 | sing | 1.53Å | 1.53Å | |
| N8 | C42 | sing | 1.49Å | 1.54Å | |
| C41 | H74 | sing | 1.09Å | 1.10Å | |
| C41 | H75 | sing | 1.09Å | 1.10Å | |
| C41 | H76 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.57Å | 1.61Å | |
| C42 | C47 | sing | 1.47Å | 1.60Å | |
| C42 | H77 | sing | 1.03Å | 1.10Å | |
| C43 | C44 | sing | 1.53Å | 1.63Å | |
| C43 | H78 | sing | 1.09Å | 1.10Å | |
| C43 | H79 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.53Å | 1.62Å | |
| C44 | C46 | sing | 1.53Å | 1.62Å | |
| C44 | H80 | sing | 1.09Å | 1.10Å | |
| C45 | H81 | sing | 1.09Å | 1.10Å | |
| C45 | H82 | sing | 1.09Å | 1.10Å | |
| C45 | H83 | sing | 1.09Å | 1.10Å | |
| C46 | H84 | sing | 1.09Å | 1.10Å | |
| C46 | H85 | sing | 1.09Å | 1.10Å | |
| C46 | H86 | sing | 1.09Å | 1.10Å | |
| C47 | O9 | doub | 1.23Å | 1.24Å | |
| N9 | C48 | sing | 1.46Å | 1.52Å | |
| N9 | H87 | sing | 0.99Å | 1.00Å | |
| C48 | C49 | sing | 1.49Å | 1.59Å | |
| C48 | C50 | sing | 1.55Å | 1.62Å | |
| C48 | H88 | sing | 1.16Å | 1.10Å | |
| C49 | O10 | doub | 1.16Å | 1.23Å | |
| C50 | C51 | sing | 1.53Å | 1.61Å | |
| C50 | C52 | sing | 1.53Å | 1.62Å | |
| C50 | H89 | sing | 1.09Å | 1.10Å | |
| C51 | H90 | sing | 1.09Å | 1.10Å | |
| C51 | H91 | sing | 1.09Å | 1.10Å | |
| C51 | H92 | sing | 1.09Å | 1.10Å | |
| C52 | H93 | sing | 1.09Å | 1.10Å | |
| C52 | H94 | sing | 1.09Å | 1.10Å | |
| C52 | H95 | sing | 1.09Å | 1.10Å | |
| N10 | C53 | sing | 1.50Å | 1.53Å | |
| N10 | C54 | sing | 1.52Å | 1.51Å | |
| C53 | H96 | sing | 1.09Å | 1.10Å | |
| C53 | H97 | sing | 1.09Å | 1.10Å | |
| C53 | H98 | sing | 1.09Å | 1.10Å | |
| C54 | C55 | sing | 1.55Å | 1.62Å | |
| C54 | C59 | sing | 1.47Å | 1.60Å | |
| C54 | H99 | sing | 1.06Å | 1.10Å | |
| C55 | C56 | sing | 1.53Å | 1.63Å | |
| C55 | H100 | sing | 1.09Å | 1.10Å | |
| C55 | H101 | sing | 1.09Å | 1.10Å | |
| C56 | C57 | sing | 1.53Å | 1.63Å | |
| C56 | C58 | sing | 1.53Å | 1.61Å | |
| C56 | H102 | sing | 1.09Å | 1.10Å | |
| C57 | H103 | sing | 1.09Å | 1.10Å | |
| C57 | H104 | sing | 1.09Å | 1.10Å | |
| C57 | H105 | sing | 1.09Å | 1.10Å | |
| C58 | H106 | sing | 1.09Å | 1.10Å | |
| C58 | H107 | sing | 1.09Å | 1.10Å | |
| C58 | H108 | sing | 1.09Å | 1.10Å | |
| C59 | O11 | doub | 1.30Å | 1.23Å | |
| N11 | C60 | sing | 1.51Å | 1.50Å | |
| N11 | H109 | sing | 0.99Å | 1.00Å | |
| C60 | C61 | sing | 1.51Å | 1.59Å | |
| C60 | C62 | sing | 1.50Å | 1.61Å | |
| C60 | H110 | sing | 1.07Å | 1.10Å | |
| C61 | O12 | doub | 1.27Å | 1.24Å | |
| C62 | H111 | sing | 1.09Å | 1.10Å | |
| C62 | H112 | sing | 1.09Å | 1.10Å | |
| C62 | H113 | sing | 1.09Å | 1.10Å | |
| C3 | N2 | sing | 1.40Å | 1.49Å | |
| N1 | C61 | sing | 1.28Å | 1.50Å | |
| C10 | N3 | sing | 1.35Å | 1.48Å | |
| C17 | N4 | sing | 1.38Å | 1.48Å | |
| C23 | N5 | sing | 1.40Å | 1.51Å | |
| C26 | N6 | sing | 1.42Å | 1.52Å | |
| C35 | N7 | sing | 1.38Å | 1.54Å | |
| C39 | N8 | sing | 1.33Å | 1.53Å | |
| C47 | N9 | sing | 1.43Å | 1.52Å | |
| C49 | N10 | sing | 1.31Å | 1.50Å | |
| C59 | N11 | sing | 1.31Å | 1.49Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 123.7° | 118.0° |
| N1 | C1 | C2 | 102.7° | 112.5° |
| N1 | C1 | C3 | 110.6° | 106.9° |
| N1 | C1 | H2 | 114.1° | 109.0° |
| C1 | N1 | C61 | 112.6° | 120.4° |
| H1 | N1 | C61 | 123.7° | 120.6° |
| C2 | C1 | C3 | 103.8° | 106.6° |
| C2 | C1 | H2 | 112.2° | 112.0° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.4° |
| C1 | C2 | H5 | 109.5° | 109.4° |
| C3 | C1 | H2 | 112.6° | 109.6° |
| C1 | C3 | O1 | 125.8° | 120.0° |
| C1 | C3 | N2 | 111.8° | 122.7° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H3 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| O1 | C3 | N2 | 122.3° | 116.7° |
| C4 | N2 | C5 | 123.6° | 118.4° |
| N2 | C4 | H6 | 109.5° | 109.5° |
| N2 | C4 | H7 | 109.5° | 109.5° |
| N2 | C4 | H8 | 109.5° | 109.5° |
| C4 | N2 | C3 | 123.4° | 123.9° |
| N2 | C5 | C6 | 105.9° | 108.1° |
| N2 | C5 | C10 | 109.9° | 106.5° |
| N2 | C5 | H9 | 112.5° | 110.3° |
| C5 | N2 | C3 | 112.8° | 117.6° |
| H6 | C4 | H7 | 109.5° | 109.4° |
| H6 | C4 | H8 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| C6 | C5 | C10 | 105.5° | 109.0° |
| C6 | C5 | H9 | 111.0° | 113.6° |
| C5 | C6 | C7 | 109.3° | 109.5° |
| C5 | C6 | H10 | 109.5° | 109.5° |
| C5 | C6 | H11 | 109.5° | 109.4° |
| C10 | C5 | H9 | 111.6° | 109.1° |
| C5 | C10 | O2 | 124.8° | 117.9° |
| C5 | C10 | N3 | 113.3° | 118.2° |
| C7 | C6 | H10 | 109.5° | 109.5° |
| C7 | C6 | H11 | 109.5° | 109.5° |
| C6 | C7 | C8 | 108.1° | 109.5° |
| C6 | C7 | C9 | 110.6° | 109.5° |
| C6 | C7 | H12 | 109.8° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.4° |
| C8 | C7 | C9 | 108.4° | 109.4° |
| C8 | C7 | H12 | 109.9° | 109.5° |
| C7 | C8 | H13 | 109.6° | 109.5° |
| C7 | C8 | H14 | 109.5° | 109.5° |
| C7 | C8 | H15 | 109.5° | 109.4° |
| C9 | C7 | H12 | 109.9° | 109.5° |
| C7 | C9 | H16 | 109.5° | 109.5° |
| C7 | C9 | H17 | 109.5° | 109.5° |
| C7 | C9 | H18 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.4° | 109.5° |
| H13 | C8 | H15 | 109.4° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H16 | C9 | H18 | 109.4° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.4° |
| O2 | C10 | N3 | 121.9° | 123.7° |
| C11 | N3 | C12 | 124.4° | 122.1° |
| N3 | C11 | H19 | 109.4° | 109.5° |
| N3 | C11 | H20 | 109.5° | 109.5° |
| N3 | C11 | H21 | 109.5° | 109.5° |
| C11 | N3 | C10 | 125.6° | 122.6° |
| N3 | C12 | C13 | 104.8° | 106.5° |
| N3 | C12 | C17 | 99.4° | 112.1° |
| N3 | C12 | H22 | 116.0° | 110.6° |
| C12 | N3 | C10 | 110.0° | 115.0° |
| H19 | C11 | H20 | 109.5° | 109.4° |
| H19 | C11 | H21 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.5° |
| C13 | C12 | C17 | 106.9° | 106.4° |
| C13 | C12 | H22 | 113.9° | 108.0° |
| C12 | C13 | C14 | 107.7° | 109.5° |
| C12 | C13 | H23 | 109.9° | 109.5° |
| C12 | C13 | H24 | 109.9° | 109.5° |
| C17 | C12 | H22 | 114.3° | 112.8° |
| C12 | C17 | O3 | 126.9° | 121.8° |
| C12 | C17 | N4 | 111.6° | 120.4° |
| C14 | C13 | H23 | 109.9° | 109.5° |
| C14 | C13 | H24 | 109.9° | 109.4° |
| C13 | C14 | C15 | 109.9° | 109.5° |
| C13 | C14 | C16 | 104.7° | 109.5° |
| C13 | C14 | H25 | 110.2° | 109.5° |
| H23 | C13 | H24 | 109.5° | 109.5° |
| C15 | C14 | C16 | 111.2° | 109.5° |
| C15 | C14 | H25 | 110.4° | 109.5° |
| C14 | C15 | H26 | 109.5° | 109.4° |
| C14 | C15 | H27 | 109.5° | 109.4° |
| C14 | C15 | H28 | 109.4° | 109.4° |
| C16 | C14 | H25 | 110.2° | 109.4° |
| C14 | C16 | H29 | 109.5° | 109.4° |
| C14 | C16 | H30 | 109.5° | 109.5° |
| C14 | C16 | H31 | 109.4° | 109.4° |
| H26 | C15 | H27 | 109.5° | 109.5° |
| H26 | C15 | H28 | 109.5° | 109.5° |
| H27 | C15 | H28 | 109.4° | 109.5° |
| H29 | C16 | H30 | 109.4° | 109.5° |
| H29 | C16 | H31 | 109.5° | 109.5° |
| H30 | C16 | H31 | 109.5° | 109.5° |
| O3 | C17 | N4 | 121.5° | 117.8° |
| C18 | N4 | C19 | 120.8° | 123.3° |
| N4 | C18 | H32 | 109.5° | 109.5° |
| N4 | C18 | H33 | 109.5° | 109.5° |
| N4 | C18 | H34 | 109.5° | 109.5° |
| C18 | N4 | C17 | 126.3° | 125.0° |
| N4 | C19 | C20 | 111.5° | 104.2° |
| N4 | C19 | C23 | 100.6° | 109.6° |
| N4 | C19 | H35 | 113.4° | 110.8° |
| C19 | N4 | C17 | 112.9° | 111.7° |
| H32 | C18 | H33 | 109.5° | 109.4° |
| H32 | C18 | H34 | 109.5° | 109.5° |
| H33 | C18 | H34 | 109.5° | 109.5° |
| C20 | C19 | C23 | 106.4° | 107.9° |
| C20 | C19 | H35 | 112.4° | 108.1° |
| C19 | C20 | C21 | 101.2° | 109.5° |
| C19 | C20 | C22 | 106.6° | 109.5° |
| C19 | C20 | H36 | 113.0° | 109.5° |
| C23 | C19 | H35 | 111.8° | 115.6° |
| C19 | C23 | O4 | 127.1° | 121.7° |
| C19 | C23 | N5 | 111.2° | 121.9° |
| C21 | C20 | C22 | 110.2° | 109.4° |
| C21 | C20 | H36 | 112.4° | 109.5° |
| C20 | C21 | H37 | 109.5° | 109.5° |
| C20 | C21 | H38 | 109.5° | 109.5° |
| C20 | C21 | H39 | 109.5° | 109.4° |
| C22 | C20 | H36 | 112.7° | 109.5° |
| C20 | C22 | H40 | 109.5° | 109.5° |
| C20 | C22 | H41 | 109.5° | 109.4° |
| C20 | C22 | H42 | 109.5° | 109.5° |
| H37 | C21 | H38 | 109.5° | 109.5° |
| H37 | C21 | H39 | 109.5° | 109.5° |
| H38 | C21 | H39 | 109.5° | 109.4° |
| H40 | C22 | H41 | 109.4° | 109.5° |
| H40 | C22 | H42 | 109.4° | 109.5° |
| H41 | C22 | H42 | 109.5° | 109.5° |
| O4 | C23 | N5 | 121.7° | 116.3° |
| C24 | N5 | C25 | 126.5° | 121.1° |
| N5 | C24 | H43 | 109.5° | 109.5° |
| N5 | C24 | H44 | 109.5° | 109.5° |
| N5 | C24 | H45 | 109.4° | 109.5° |
| C24 | N5 | C23 | 121.7° | 120.4° |
| N5 | C25 | C26 | 104.6° | 112.1° |
| N5 | C25 | C27 | 116.8° | 109.3° |
| N5 | C25 | H46 | 108.9° | 107.6° |
| C25 | N5 | C23 | 111.8° | 118.4° |
| H43 | C24 | H44 | 109.5° | 109.5° |
| H43 | C24 | H45 | 109.5° | 109.4° |
| H44 | C24 | H45 | 109.5° | 109.4° |
| C26 | C25 | C27 | 110.2° | 114.7° |
| C26 | C25 | H46 | 108.0° | 104.1° |
| C25 | C26 | O5 | 125.9° | 118.8° |
| C25 | C26 | N6 | 105.5° | 120.3° |
| C27 | C25 | H46 | 108.1° | 108.6° |
| C25 | C27 | O6 | 105.2° | 109.5° |
| C25 | C27 | C33 | 107.0° | 109.4° |
| C25 | C27 | H47 | 110.8° | 109.5° |
| O5 | C26 | N6 | 128.6° | 120.7° |
| O6 | C27 | C33 | 110.4° | 109.5° |
| O6 | C27 | H47 | 112.6° | 109.5° |
| C27 | O6 | H60 | 109.5° | 114.0° |
| C33 | C27 | H47 | 110.4° | 109.4° |
| C27 | C33 | C28 | 106.8° | 109.5° |
| C27 | C33 | C29 | 111.6° | 109.5° |
| C27 | C33 | H61 | 110.0° | 109.5° |
| C30 | C28 | C33 | 110.7° | 109.5° |
| C30 | C28 | H48 | 109.2° | 109.5° |
| C30 | C28 | H49 | 109.2° | 109.5° |
| C28 | C30 | C31 | 109.5° | 109.5° |
| C28 | C30 | H53 | 109.4° | 109.5° |
| C28 | C30 | H54 | 109.4° | 109.4° |
| C33 | C28 | H48 | 109.1° | 109.5° |
| C33 | C28 | H49 | 109.1° | 109.4° |
| C28 | C33 | C29 | 108.2° | 109.4° |
| C28 | C33 | H61 | 110.1° | 109.4° |
| H48 | C28 | H49 | 109.4° | 109.4° |
| C33 | C29 | H50 | 109.5° | 109.4° |
| C33 | C29 | H51 | 109.5° | 109.4° |
| C33 | C29 | H52 | 109.5° | 109.5° |
| C29 | C33 | H61 | 110.1° | 109.5° |
| H50 | C29 | H51 | 109.4° | 109.5° |
| H50 | C29 | H52 | 109.4° | 109.5° |
| H51 | C29 | H52 | 109.5° | 109.5° |
| C31 | C30 | H53 | 109.5° | 109.5° |
| C31 | C30 | H54 | 109.4° | 109.5° |
| C30 | C31 | C32 | 110.6° | 109.5° |
| C30 | C31 | H55 | 109.2° | 109.5° |
| C30 | C31 | H56 | 109.1° | 109.4° |
| H53 | C30 | H54 | 109.5° | 109.5° |
| C32 | C31 | H55 | 109.2° | 109.5° |
| C32 | C31 | H56 | 109.2° | 109.5° |
| C31 | C32 | H57 | 109.5° | 109.5° |
| C31 | C32 | H58 | 109.5° | 109.5° |
| C31 | C32 | H59 | 109.5° | 109.5° |
| H55 | C31 | H56 | 109.5° | 109.4° |
| H57 | C32 | H58 | 109.4° | 109.4° |
| H57 | C32 | H59 | 109.5° | 109.4° |
| H58 | C32 | H59 | 109.5° | 109.5° |
| C34 | N6 | H62 | 123.8° | 124.9° |
| N6 | C34 | C35 | 108.5° | 107.1° |
| N6 | C34 | C36 | 106.2° | 105.2° |
| N6 | C34 | H63 | 112.1° | 107.8° |
| C34 | N6 | C26 | 112.4° | 117.6° |
| H62 | N6 | C26 | 123.8° | 117.5° |
| C35 | C34 | C36 | 108.0° | 111.7° |
| C35 | C34 | H63 | 111.2° | 115.4° |
| C34 | C35 | O7 | 122.1° | 118.6° |
| C34 | C35 | N7 | 113.8° | 120.4° |
| C36 | C34 | H63 | 110.7° | 109.1° |
| C34 | C36 | C37 | 107.3° | 109.5° |
| C34 | C36 | H64 | 110.0° | 109.4° |
| C34 | C36 | H65 | 110.0° | 109.4° |
| O7 | C35 | N7 | 124.1° | 120.9° |
| C37 | C36 | H64 | 110.0° | 109.5° |
| C37 | C36 | H65 | 110.1° | 109.5° |
| C36 | C37 | H66 | 109.5° | 109.5° |
| C36 | C37 | H67 | 109.5° | 109.5° |
| C36 | C37 | H68 | 109.5° | 109.5° |
| H64 | C36 | H65 | 109.5° | 109.5° |
| H66 | C37 | H67 | 109.4° | 109.5° |
| H66 | C37 | H68 | 109.5° | 109.4° |
| H67 | C37 | H68 | 109.5° | 109.5° |
| C38 | N7 | C40 | 123.0° | 126.2° |
| N7 | C38 | C39 | 106.3° | 111.2° |
| N7 | C38 | H69 | 110.3° | 108.5° |
| N7 | C38 | H70 | 110.3° | 112.0° |
| C38 | N7 | C35 | 111.8° | 110.6° |
| N7 | C40 | H71 | 109.5° | 109.4° |
| N7 | C40 | H72 | 109.4° | 109.5° |
| N7 | C40 | H73 | 109.5° | 109.5° |
| C40 | N7 | C35 | 125.2° | 123.1° |
| C39 | C38 | H69 | 110.2° | 104.0° |
| C39 | C38 | H70 | 110.2° | 111.6° |
| C38 | C39 | O8 | 123.0° | 121.3° |
| C38 | C39 | N8 | 113.9° | 122.4° |
| H69 | C38 | H70 | 109.5° | 109.3° |
| O8 | C39 | N8 | 123.1° | 115.9° |
| H71 | C40 | H72 | 109.4° | 109.5° |
| H71 | C40 | H73 | 109.5° | 109.5° |
| H72 | C40 | H73 | 109.5° | 109.5° |
| C41 | N8 | C42 | 119.8° | 120.4° |
| N8 | C41 | H74 | 109.5° | 109.5° |
| N8 | C41 | H75 | 109.4° | 109.5° |
| N8 | C41 | H76 | 109.5° | 109.5° |
| C41 | N8 | C39 | 125.5° | 122.2° |
| N8 | C42 | C43 | 110.0° | 108.4° |
| N8 | C42 | C47 | 102.1° | 107.7° |
| N8 | C42 | H77 | 111.5° | 110.3° |
| C42 | N8 | C39 | 114.7° | 117.1° |
| H74 | C41 | H75 | 109.5° | 109.4° |
| H74 | C41 | H76 | 109.5° | 109.4° |
| H75 | C41 | H76 | 109.4° | 109.5° |
| C43 | C42 | C47 | 111.6° | 109.2° |
| C43 | C42 | H77 | 110.6° | 109.1° |
| C42 | C43 | C44 | 106.3° | 109.5° |
| C42 | C43 | H78 | 110.2° | 109.5° |
| C42 | C43 | H79 | 110.3° | 109.5° |
| C47 | C42 | H77 | 110.7° | 112.0° |
| C42 | C47 | O9 | 124.2° | 120.7° |
| C42 | C47 | N9 | 110.5° | 122.1° |
| C44 | C43 | H78 | 110.2° | 109.4° |
| C44 | C43 | H79 | 110.3° | 109.4° |
| C43 | C44 | C45 | 106.4° | 109.5° |
| C43 | C44 | C46 | 111.4° | 109.4° |
| C43 | C44 | H80 | 109.6° | 109.4° |
| H78 | C43 | H79 | 109.5° | 109.5° |
| C45 | C44 | C46 | 109.7° | 109.5° |
| C45 | C44 | H80 | 109.8° | 109.5° |
| C44 | C45 | H81 | 109.5° | 109.5° |
| C44 | C45 | H82 | 109.5° | 109.5° |
| C44 | C45 | H83 | 109.5° | 109.5° |
| C46 | C44 | H80 | 109.8° | 109.5° |
| C44 | C46 | H84 | 109.5° | 109.4° |
| C44 | C46 | H85 | 109.4° | 109.5° |
| C44 | C46 | H86 | 109.5° | 109.4° |
| H81 | C45 | H82 | 109.4° | 109.5° |
| H81 | C45 | H83 | 109.5° | 109.5° |
| H82 | C45 | H83 | 109.4° | 109.5° |
| H84 | C46 | H85 | 109.5° | 109.5° |
| H84 | C46 | H86 | 109.5° | 109.5° |
| H85 | C46 | H86 | 109.5° | 109.5° |
| O9 | C47 | N9 | 125.3° | 117.2° |
| C48 | N9 | H87 | 123.0° | 119.9° |
| N9 | C48 | C49 | 101.8° | 110.6° |
| N9 | C48 | C50 | 108.7° | 112.4° |
| N9 | C48 | H88 | 113.4° | 103.9° |
| C48 | N9 | C47 | 113.9° | 123.4° |
| H87 | N9 | C47 | 123.0° | 116.5° |
| C49 | C48 | C50 | 108.2° | 109.4° |
| C49 | C48 | H88 | 112.3° | 113.3° |
| C48 | C49 | O10 | 124.0° | 118.1° |
| C48 | C49 | N10 | 115.3° | 119.0° |
| C50 | C48 | H88 | 111.8° | 107.1° |
| C48 | C50 | C51 | 106.9° | 109.5° |
| C48 | C50 | C52 | 107.4° | 109.5° |
| C48 | C50 | H89 | 110.1° | 109.4° |
| O10 | C49 | N10 | 120.7° | 122.5° |
| C51 | C50 | C52 | 112.0° | 109.5° |
| C51 | C50 | H89 | 110.2° | 109.5° |
| C50 | C51 | H90 | 109.5° | 109.5° |
| C50 | C51 | H91 | 109.5° | 109.5° |
| C50 | C51 | H92 | 109.5° | 109.5° |
| C52 | C50 | H89 | 110.2° | 109.5° |
| C50 | C52 | H93 | 109.5° | 109.5° |
| C50 | C52 | H94 | 109.5° | 109.5° |
| C50 | C52 | H95 | 109.4° | 109.5° |
| H90 | C51 | H91 | 109.5° | 109.4° |
| H90 | C51 | H92 | 109.5° | 109.4° |
| H91 | C51 | H92 | 109.4° | 109.5° |
| H93 | C52 | H94 | 109.5° | 109.4° |
| H93 | C52 | H95 | 109.5° | 109.4° |
| H94 | C52 | H95 | 109.5° | 109.5° |
| C53 | N10 | C54 | 122.5° | 118.0° |
| N10 | C53 | H96 | 109.5° | 109.5° |
| N10 | C53 | H97 | 109.5° | 109.5° |
| N10 | C53 | H98 | 109.5° | 109.5° |
| C53 | N10 | C49 | 123.3° | 128.5° |
| N10 | C54 | C55 | 112.4° | 109.7° |
| N10 | C54 | C59 | 101.4° | 106.8° |
| N10 | C54 | H99 | 111.7° | 111.9° |
| C54 | N10 | C49 | 114.1° | 113.4° |
| H96 | C53 | H97 | 109.4° | 109.4° |
| H96 | C53 | H98 | 109.4° | 109.4° |
| H97 | C53 | H98 | 109.5° | 109.5° |
| C55 | C54 | C59 | 110.4° | 110.5° |
| C55 | C54 | H99 | 110.2° | 103.6° |
| C54 | C55 | C56 | 106.8° | 109.5° |
| C54 | C55 | H100 | 110.1° | 109.5° |
| C54 | C55 | H101 | 110.1° | 109.5° |
| C59 | C54 | H99 | 110.4° | 114.3° |
| C54 | C59 | O11 | 126.9° | 118.5° |
| C54 | C59 | N11 | 110.5° | 124.3° |
| C56 | C55 | H100 | 110.2° | 109.4° |
| C56 | C55 | H101 | 110.2° | 109.4° |
| C55 | C56 | C57 | 111.2° | 109.5° |
| C55 | C56 | C58 | 107.7° | 109.5° |
| C55 | C56 | H102 | 108.5° | 109.5° |
| H100 | C55 | H101 | 109.5° | 109.4° |
| C57 | C56 | C58 | 112.1° | 109.5° |
| C57 | C56 | H102 | 108.5° | 109.4° |
| C56 | C57 | H103 | 109.4° | 109.5° |
| C56 | C57 | H104 | 109.4° | 109.5° |
| C56 | C57 | H105 | 109.4° | 109.5° |
| C58 | C56 | H102 | 108.7° | 109.5° |
| C56 | C58 | H106 | 109.5° | 109.4° |
| C56 | C58 | H107 | 109.5° | 109.4° |
| C56 | C58 | H108 | 109.5° | 109.5° |
| H103 | C57 | H104 | 109.5° | 109.4° |
| H103 | C57 | H105 | 109.5° | 109.4° |
| H104 | C57 | H105 | 109.5° | 109.5° |
| H106 | C58 | H107 | 109.5° | 109.5° |
| H106 | C58 | H108 | 109.4° | 109.5° |
| H107 | C58 | H108 | 109.5° | 109.5° |
| O11 | C59 | N11 | 122.6° | 116.8° |
| C60 | N11 | H109 | 123.1° | 115.9° |
| N11 | C60 | C61 | 106.0° | 111.2° |
| N11 | C60 | C62 | 106.3° | 106.7° |
| N11 | C60 | H110 | 113.7° | 108.2° |
| C60 | N11 | C59 | 113.8° | 120.1° |
| H109 | N11 | C59 | 123.1° | 123.8° |
| C61 | C60 | C62 | 106.1° | 108.1° |
| C61 | C60 | H110 | 112.2° | 112.9° |
| C60 | C61 | O12 | 128.3° | 116.6° |
| C60 | C61 | N1 | 107.2° | 123.7° |
| C62 | C60 | H110 | 112.0° | 109.4° |
| C60 | C62 | H111 | 109.5° | 109.5° |
| C60 | C62 | H112 | 109.4° | 109.5° |
| C60 | C62 | H113 | 109.5° | 109.5° |
| O12 | C61 | N1 | 124.5° | 119.6° |
| H111 | C62 | H112 | 109.4° | 109.4° |
| H111 | C62 | H113 | 109.5° | 109.5° |
| H112 | C62 | H113 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C61 | 179.9° | 169.1° |
| N1 | C1 | C2 | C3 | 115.3° | 116.8° |
| N1 | C1 | C2 | H2 | 122.9° | 123.3° |
| N1 | C1 | C3 | H2 | 128.9° | 118.0° |
| N1 | C1 | C2 | H3 | 180.0° | 55.0° |
| N1 | C1 | C2 | H4 | 60.0° | 175.0° |
| N1 | C1 | C2 | H5 | 60.0° | 65.0° |
| N1 | C1 | C3 | O1 | 40.6° | 30.1° |
| C1 | N1 | C61 | C60 | 175.2° | 179.1° |
| C1 | N1 | C61 | O12 | 3.1° | 0.6° |
| N1 | C1 | C3 | N2 | 142.8° | 140.4° |
| H1 | N1 | C1 | C2 | 15.5° | 77.4° |
| H1 | N1 | C1 | C3 | 94.8° | 39.2° |
| H1 | N1 | C1 | H2 | 137.1° | 157.6° |
| H1 | N1 | C61 | C60 | 4.7° | 12.1° |
| H1 | N1 | C61 | O12 | 177.0° | 169.4° |
| C2 | C1 | C3 | H2 | 121.5° | 121.4° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.0° | 119.9° |
| C2 | C1 | C3 | O1 | 68.9° | 90.5° |
| C2 | C1 | C3 | N2 | 107.6° | 99.0° |
| C2 | C1 | N1 | C61 | 164.4° | 91.7° |
| C3 | C1 | C2 | H3 | 64.7° | 171.8° |
| C3 | C1 | C2 | H4 | 55.3° | 68.2° |
| C3 | C1 | C2 | H5 | 175.3° | 51.8° |
| C1 | C3 | O1 | N2 | 176.2° | 171.0° |
| C1 | C3 | N2 | C4 | 2.9° | 169.8° |
| C1 | C3 | N2 | C5 | 173.5° | 14.3° |
| C3 | C1 | N1 | C61 | 85.3° | 151.7° |
| H2 | C1 | C2 | H3 | 57.1° | 68.3° |
| H2 | C1 | C2 | H4 | 177.1° | 51.7° |
| H2 | C1 | C2 | H5 | 62.9° | 171.7° |
| H2 | C1 | C3 | O1 | 169.5° | 148.1° |
| H2 | C1 | C3 | N2 | 13.9° | 22.4° |
| H2 | C1 | N1 | C61 | 42.8° | 33.3° |
| H3 | C2 | H4 | H5 | 120.0° | 120.1° |
| O1 | C3 | N2 | C4 | 179.5° | 0.9° |
| O1 | C3 | N2 | C5 | 3.1° | 174.9° |
| C4 | N2 | C5 | C3 | 176.4° | 176.1° |
| N2 | C4 | H6 | H7 | 120.1° | 120.0° |
| N2 | C4 | H6 | H8 | 120.0° | 120.1° |
| N2 | C4 | H7 | H8 | 120.0° | 120.0° |
| C4 | N2 | C5 | C6 | 58.2° | 35.2° |
| C4 | N2 | C5 | C10 | 55.3° | 81.8° |
| C4 | N2 | C5 | H9 | 179.6° | 159.9° |
| C5 | N2 | C4 | H6 | 180.0° | 175.8° |
| C5 | N2 | C4 | H7 | 60.0° | 55.8° |
| C5 | N2 | C4 | H8 | 60.0° | 64.2° |
| N2 | C5 | C6 | C10 | 116.5° | 115.4° |
| N2 | C5 | C6 | H9 | 122.4° | 122.8° |
| N2 | C5 | C10 | H9 | 125.6° | 119.1° |
| N2 | C5 | C6 | C7 | 60.9° | 65.0° |
| N2 | C5 | C6 | H10 | 59.1° | 55.0° |
| N2 | C5 | C6 | H11 | 179.1° | 175.0° |
| N2 | C5 | C10 | O2 | 108.7° | 33.7° |
| N2 | C5 | C10 | N3 | 72.2° | 150.3° |
| H6 | C4 | H7 | H8 | 119.9° | 120.0° |
| H6 | C4 | N2 | C3 | 3.9° | 0.0° |
| H7 | C4 | N2 | C3 | 124.0° | 120.0° |
| H8 | C4 | N2 | C3 | 116.0° | 120.0° |
| C6 | C5 | C10 | H9 | 120.7° | 124.5° |
| C5 | C6 | C7 | H10 | 119.9° | 120.1° |
| C5 | C6 | C7 | H11 | 120.0° | 120.0° |
| C5 | C6 | H10 | H11 | 120.1° | 120.0° |
| C5 | C6 | C7 | C8 | 179.4° | 175.0° |
| C5 | C6 | C7 | C9 | 60.8° | 65.0° |
| C5 | C6 | C7 | H12 | 60.6° | 55.0° |
| C6 | C5 | C10 | O2 | 5.0° | 82.7° |
| C6 | C5 | N2 | C3 | 118.2° | 148.8° |
| C6 | C5 | C10 | N3 | 174.0° | 93.2° |
| C10 | C5 | C6 | C7 | 177.4° | 179.6° |
| C10 | C5 | C6 | H10 | 57.5° | 60.4° |
| C10 | C5 | C6 | H11 | 62.6° | 59.6° |
| C5 | C10 | O2 | N3 | 179.0° | 175.7° |
| C5 | C10 | N3 | C11 | 0.9° | 20.8° |
| C5 | C10 | N3 | C12 | 177.5° | 165.6° |
| C10 | C5 | N2 | C3 | 128.3° | 94.3° |
| H9 | C5 | C6 | C7 | 61.5° | 57.8° |
| H9 | C5 | C6 | H10 | 178.6° | 177.8° |
| H9 | C5 | C6 | H11 | 58.5° | 62.2° |
| H9 | C5 | C10 | O2 | 125.7° | 152.8° |
| H9 | C5 | N2 | C3 | 3.2° | 24.0° |
| H9 | C5 | C10 | N3 | 53.3° | 31.2° |
| C7 | C6 | H10 | H11 | 120.1° | 120.0° |
| C6 | C7 | C8 | C9 | 120.0° | 120.0° |
| C6 | C7 | C8 | H12 | 119.9° | 120.0° |
| C6 | C7 | C9 | H12 | 121.4° | 120.0° |
| C6 | C7 | C8 | H13 | 180.0° | 60.0° |
| C6 | C7 | C8 | H14 | 60.0° | 180.0° |
| C6 | C7 | C8 | H15 | 60.0° | 60.0° |
| C6 | C7 | C9 | H16 | 180.0° | 60.0° |
| C6 | C7 | C9 | H17 | 60.0° | 60.0° |
| C6 | C7 | C9 | H18 | 60.0° | 180.0° |
| H10 | C6 | C7 | C8 | 60.6° | 55.0° |
| H10 | C6 | C7 | C9 | 179.2° | 174.9° |
| H10 | C6 | C7 | H12 | 59.3° | 65.1° |
| H11 | C6 | C7 | C8 | 59.4° | 65.0° |
| H11 | C6 | C7 | C9 | 59.2° | 55.0° |
| H11 | C6 | C7 | H12 | 179.4° | 175.0° |
| C8 | C7 | C9 | H12 | 120.2° | 120.0° |
| C7 | C8 | H13 | H14 | 120.1° | 120.0° |
| C7 | C8 | H13 | H15 | 120.0° | 120.0° |
| C7 | C8 | H14 | H15 | 120.0° | 120.0° |
| C8 | C7 | C9 | H16 | 61.6° | 60.0° |
| C8 | C7 | C9 | H17 | 58.4° | 180.0° |
| C8 | C7 | C9 | H18 | 178.5° | 60.0° |
| C9 | C7 | C8 | H13 | 60.0° | 60.0° |
| C9 | C7 | C8 | H14 | 180.0° | 60.0° |
| C9 | C7 | C8 | H15 | 60.0° | 180.0° |
| C7 | C9 | H16 | H17 | 120.0° | 120.0° |
| C7 | C9 | H16 | H18 | 120.0° | 120.0° |
| C7 | C9 | H17 | H18 | 120.0° | 120.0° |
| H12 | C7 | C8 | H13 | 60.2° | 180.0° |
| H12 | C7 | C8 | H14 | 59.9° | 60.0° |
| H12 | C7 | C8 | H15 | 179.9° | 60.0° |
| H12 | C7 | C9 | H16 | 58.6° | 180.0° |
| H12 | C7 | C9 | H17 | 178.6° | 60.0° |
| H12 | C7 | C9 | H18 | 61.4° | 60.0° |
| H13 | C8 | H14 | H15 | 119.9° | 120.0° |
| H16 | C9 | H17 | H18 | 120.0° | 120.0° |
| O2 | C10 | N3 | C11 | 179.9° | 154.9° |
| O2 | C10 | N3 | C12 | 1.6° | 18.7° |
| C11 | N3 | C12 | C10 | 178.4° | 173.6° |
| N3 | C11 | H19 | H20 | 120.0° | 120.0° |
| N3 | C11 | H19 | H21 | 120.0° | 120.0° |
| N3 | C11 | H20 | H21 | 120.0° | 120.0° |
| C11 | N3 | C12 | C13 | 38.1° | 124.1° |
| C11 | N3 | C12 | C17 | 72.3° | 8.1° |
| C11 | N3 | C12 | H22 | 164.7° | 118.7° |
| C12 | N3 | C11 | H19 | 180.0° | 173.1° |
| C12 | N3 | C11 | H20 | 60.0° | 53.1° |
| C12 | N3 | C11 | H21 | 60.0° | 66.8° |
| N3 | C12 | C13 | C17 | 104.9° | 119.8° |
| N3 | C12 | C13 | H22 | 127.8° | 118.8° |
| N3 | C12 | C17 | H22 | 124.2° | 125.6° |
| N3 | C12 | C13 | C14 | 72.3° | 179.3° |
| N3 | C12 | C13 | H23 | 47.4° | 60.7° |
| N3 | C12 | C13 | H24 | 167.9° | 59.4° |
| N3 | C12 | C17 | O3 | 4.0° | 53.2° |
| N3 | C12 | C17 | N4 | 179.3° | 128.5° |
| H19 | C11 | H20 | H21 | 120.0° | 120.0° |
| H19 | C11 | N3 | C10 | 1.9° | 0.0° |
| H20 | C11 | N3 | C10 | 118.1° | 120.0° |
| H21 | C11 | N3 | C10 | 121.8° | 120.0° |
| C13 | C12 | C17 | H22 | 127.1° | 118.3° |
| C12 | C13 | C14 | H23 | 119.7° | 120.0° |
| C12 | C13 | C14 | H24 | 119.8° | 120.0° |
| C12 | C13 | H23 | H24 | 120.8° | 120.1° |
| C12 | C13 | C14 | C15 | 44.0° | 80.0° |
| C12 | C13 | C14 | C16 | 163.6° | 160.0° |
| C12 | C13 | C14 | H25 | 77.9° | 40.0° |
| C13 | C12 | C17 | O3 | 104.7° | 62.9° |
| C13 | C12 | N3 | C10 | 143.5° | 62.2° |
| C13 | C12 | C17 | N4 | 72.0° | 115.4° |
| C17 | C12 | C13 | C14 | 177.2° | 59.6° |
| C17 | C12 | C13 | H23 | 57.5° | 179.5° |
| C17 | C12 | C13 | H24 | 63.0° | 60.4° |
| C12 | C17 | O3 | N4 | 176.4° | 178.3° |
| C12 | C17 | N4 | C18 | 4.8° | 0.4° |
| C12 | C17 | N4 | C19 | 177.0° | 178.8° |
| C17 | C12 | N3 | C10 | 106.1° | 178.2° |
| H22 | C12 | C13 | C14 | 55.5° | 61.8° |
| H22 | C12 | C13 | H23 | 175.2° | 58.1° |
| H22 | C12 | C13 | H24 | 64.3° | 178.2° |
| H22 | C12 | C17 | O3 | 128.2° | 178.8° |
| H22 | C12 | N3 | C10 | 16.9° | 54.9° |
| H22 | C12 | C17 | N4 | 55.1° | 2.9° |
| C14 | C13 | H23 | H24 | 120.8° | 119.9° |
| C13 | C14 | C15 | C16 | 115.5° | 120.0° |
| C13 | C14 | C15 | H25 | 121.8° | 120.0° |
| C13 | C14 | C16 | H25 | 118.5° | 120.0° |
| C13 | C14 | C15 | H26 | 180.0° | 55.0° |
| C13 | C14 | C15 | H27 | 59.9° | 175.0° |
| C13 | C14 | C15 | H28 | 60.0° | 65.0° |
| C13 | C14 | C16 | H29 | 180.0° | 67.7° |
| C13 | C14 | C16 | H30 | 60.0° | 172.3° |
| C13 | C14 | C16 | H31 | 60.0° | 52.2° |
| H23 | C13 | C14 | C15 | 163.7° | 40.0° |
| H23 | C13 | C14 | C16 | 76.7° | 80.0° |
| H23 | C13 | C14 | H25 | 41.8° | 160.0° |
| H24 | C13 | C14 | C15 | 75.8° | 160.0° |
| H24 | C13 | C14 | C16 | 43.8° | 39.9° |
| H24 | C13 | C14 | H25 | 162.3° | 80.1° |
| C15 | C14 | C16 | H25 | 122.8° | 119.9° |
| C14 | C15 | H26 | H27 | 120.1° | 120.0° |
| C14 | C15 | H26 | H28 | 120.0° | 120.0° |
| C14 | C15 | H27 | H28 | 119.9° | 119.9° |
| C15 | C14 | C16 | H29 | 61.3° | 172.3° |
| C15 | C14 | C16 | H30 | 178.7° | 52.3° |
| C15 | C14 | C16 | H31 | 58.7° | 67.8° |
| C16 | C14 | C15 | H26 | 64.5° | 65.0° |
| C16 | C14 | C15 | H27 | 55.6° | 55.0° |
| C16 | C14 | C15 | H28 | 175.5° | 174.9° |
| C14 | C16 | H29 | H30 | 120.0° | 120.0° |
| C14 | C16 | H29 | H31 | 120.0° | 119.9° |
| C14 | C16 | H30 | H31 | 120.0° | 120.0° |
| H25 | C14 | C15 | H26 | 58.2° | 175.0° |
| H25 | C14 | C15 | H27 | 178.3° | 65.0° |
| H25 | C14 | C15 | H28 | 61.8° | 55.0° |
| H25 | C14 | C16 | H29 | 61.5° | 52.3° |
| H25 | C14 | C16 | H30 | 58.5° | 67.7° |
| H25 | C14 | C16 | H31 | 178.5° | 172.3° |
| H26 | C15 | H27 | H28 | 120.0° | 120.1° |
| H29 | C16 | H30 | H31 | 120.0° | 120.0° |
| O3 | C17 | N4 | C18 | 178.3° | 178.7° |
| O3 | C17 | N4 | C19 | 0.1° | 0.5° |
| C18 | N4 | C19 | C17 | 178.3° | 179.2° |
| N4 | C18 | H32 | H33 | 120.0° | 120.0° |
| N4 | C18 | H32 | H34 | 120.0° | 120.1° |
| N4 | C18 | H33 | H34 | 120.0° | 120.0° |
| C18 | N4 | C19 | C20 | 62.1° | 23.1° |
| C18 | N4 | C19 | C23 | 50.4° | 92.1° |
| C18 | N4 | C19 | H35 | 169.9° | 139.1° |
| C19 | N4 | C18 | H32 | 180.0° | 114.2° |
| C19 | N4 | C18 | H33 | 60.0° | 5.7° |
| C19 | N4 | C18 | H34 | 60.0° | 125.7° |
| N4 | C19 | C20 | C23 | 108.7° | 116.4° |
| N4 | C19 | C20 | H35 | 128.6° | 117.9° |
| N4 | C19 | C23 | H35 | 120.7° | 126.1° |
| N4 | C19 | C20 | C21 | 173.3° | 176.2° |
| N4 | C19 | C20 | C22 | 58.1° | 56.2° |
| N4 | C19 | C20 | H36 | 66.2° | 63.8° |
| N4 | C19 | C23 | O4 | 97.0° | 70.1° |
| N4 | C19 | C23 | N5 | 81.9° | 113.3° |
| H32 | C18 | H33 | H34 | 120.0° | 120.0° |
| H32 | C18 | N4 | C17 | 1.9° | 64.9° |
| H33 | C18 | N4 | C17 | 121.9° | 175.1° |
| H34 | C18 | N4 | C17 | 118.1° | 55.1° |
| C20 | C19 | C23 | H35 | 123.0° | 121.1° |
| C19 | C20 | C21 | C22 | 112.5° | 120.0° |
| C19 | C20 | C21 | H36 | 120.9° | 120.0° |
| C19 | C20 | C22 | H36 | 124.5° | 120.0° |
| C19 | C20 | C21 | H37 | 180.0° | 60.0° |
| C19 | C20 | C21 | H38 | 60.0° | 180.0° |
| C19 | C20 | C21 | H39 | 60.0° | 60.1° |
| C19 | C20 | C22 | H40 | 180.0° | 65.1° |
| C19 | C20 | C22 | H41 | 60.0° | 174.9° |
| C19 | C20 | C22 | H42 | 60.0° | 55.0° |
| C20 | C19 | C23 | O4 | 19.3° | 42.7° |
| C20 | C19 | N4 | C17 | 116.3° | 157.6° |
| C20 | C19 | C23 | N5 | 161.8° | 133.9° |
| C23 | C19 | C20 | C21 | 78.0° | 67.4° |
| C23 | C19 | C20 | C22 | 166.8° | 172.7° |
| C23 | C19 | C20 | H36 | 42.5° | 52.6° |
| C19 | C23 | O4 | N5 | 178.8° | 176.8° |
| C19 | C23 | N5 | C24 | 2.7° | 2.4° |
| C19 | C23 | N5 | C25 | 179.6° | 174.5° |
| C23 | C19 | N4 | C17 | 131.3° | 87.1° |
| H35 | C19 | C20 | C21 | 44.7° | 58.3° |
| H35 | C19 | C20 | C22 | 70.5° | 61.7° |
| H35 | C19 | C20 | H36 | 165.2° | 178.3° |
| H35 | C19 | C23 | O4 | 142.3° | 163.8° |
| H35 | C19 | N4 | C17 | 11.8° | 41.6° |
| H35 | C19 | C23 | N5 | 38.8° | 12.8° |
| C21 | C20 | C22 | H36 | 126.5° | 120.0° |
| C20 | C21 | H37 | H38 | 120.0° | 120.1° |
| C20 | C21 | H37 | H39 | 120.0° | 120.0° |
| C20 | C21 | H38 | H39 | 120.0° | 120.0° |
| C21 | C20 | C22 | H40 | 71.0° | 175.0° |
| C21 | C20 | C22 | H41 | 49.0° | 54.9° |
| C21 | C20 | C22 | H42 | 169.0° | 65.0° |
| C22 | C20 | C21 | H37 | 67.5° | 60.0° |
| C22 | C20 | C21 | H38 | 172.5° | 60.0° |
| C22 | C20 | C21 | H39 | 52.5° | 180.0° |
| C20 | C22 | H40 | H41 | 120.0° | 120.0° |
| C20 | C22 | H40 | H42 | 120.1° | 120.0° |
| C20 | C22 | H41 | H42 | 120.1° | 120.0° |
| H36 | C20 | C21 | H37 | 59.1° | 180.0° |
| H36 | C20 | C21 | H38 | 60.9° | 59.9° |
| H36 | C20 | C21 | H39 | 179.1° | 60.0° |
| H36 | C20 | C22 | H40 | 55.5° | 55.0° |
| H36 | C20 | C22 | H41 | 175.4° | 65.0° |
| H36 | C20 | C22 | H42 | 64.5° | 175.0° |
| H37 | C21 | H38 | H39 | 120.0° | 120.0° |
| H40 | C22 | H41 | H42 | 119.9° | 120.0° |
| O4 | C23 | N5 | C24 | 178.4° | 174.4° |
| O4 | C23 | N5 | C25 | 0.6° | 8.7° |
| C24 | N5 | C25 | C23 | 177.6° | 176.9° |
| N5 | C24 | H43 | H44 | 120.0° | 120.0° |
| N5 | C24 | H43 | H45 | 120.0° | 120.0° |
| N5 | C24 | H44 | H45 | 119.9° | 120.0° |
| C24 | N5 | C25 | C26 | 72.6° | 36.1° |
| C24 | N5 | C25 | C27 | 49.5° | 92.2° |
| C24 | N5 | C25 | H46 | 172.2° | 150.0° |
| C25 | N5 | C24 | H43 | 180.0° | 178.8° |
| C25 | N5 | C24 | H44 | 59.9° | 61.2° |
| C25 | N5 | C24 | H45 | 60.0° | 58.8° |
| N5 | C25 | C26 | C27 | 126.3° | 125.4° |
| N5 | C25 | C26 | H46 | 115.9° | 116.1° |
| N5 | C25 | C27 | H46 | 123.1° | 117.2° |
| N5 | C25 | C26 | O5 | 7.6° | 32.6° |
| N5 | C25 | C27 | O6 | 66.0° | 171.4° |
| N5 | C25 | C27 | C33 | 51.5° | 68.6° |
| N5 | C25 | C27 | H47 | 172.0° | 51.3° |
| N5 | C25 | C26 | N6 | 172.1° | 142.2° |
| H43 | C24 | H44 | H45 | 120.0° | 119.9° |
| H43 | C24 | N5 | C23 | 2.6° | 2.0° |
| H44 | C24 | N5 | C23 | 117.5° | 122.0° |
| H45 | C24 | N5 | C23 | 122.6° | 118.0° |
| C26 | C25 | C27 | H46 | 117.8° | 115.9° |
| C25 | C26 | O5 | N6 | 179.6° | 174.8° |
| C26 | C25 | C27 | O6 | 53.1° | 61.7° |
| C26 | C25 | C27 | C33 | 170.6° | 58.3° |
| C26 | C25 | C27 | H47 | 68.9° | 178.2° |
| C25 | C26 | N6 | C34 | 178.1° | 164.8° |
| C25 | C26 | N6 | H62 | 2.0° | 17.4° |
| C26 | C25 | N5 | C23 | 105.0° | 147.0° |
| C27 | C25 | C26 | O5 | 118.7° | 158.0° |
| C25 | C27 | O6 | C33 | 115.1° | 120.0° |
| C25 | C27 | O6 | H47 | 120.9° | 120.0° |
| C25 | C27 | C33 | H47 | 120.7° | 120.0° |
| C25 | C27 | C33 | C28 | 180.0° | 162.5° |
| C25 | C27 | C33 | C29 | 61.9° | 77.6° |
| C25 | C27 | O6 | H60 | 173.7° | 67.7° |
| C25 | C27 | C33 | H61 | 60.6° | 42.5° |
| C27 | C25 | N5 | C23 | 132.9° | 84.7° |
| C27 | C25 | C26 | N6 | 61.6° | 16.8° |
| H46 | C25 | C26 | O5 | 123.5° | 83.4° |
| H46 | C25 | C27 | O6 | 170.9° | 54.2° |
| H46 | C25 | C27 | C33 | 71.6° | 174.2° |
| H46 | C25 | C27 | H47 | 48.9° | 65.9° |
| H46 | C25 | N5 | C23 | 10.2° | 33.1° |
| H46 | C25 | C26 | N6 | 56.2° | 101.7° |
| O5 | C26 | N6 | C34 | 1.6° | 10.0° |
| O5 | C26 | N6 | H62 | 178.3° | 167.8° |
| O6 | C27 | C33 | H47 | 125.3° | 120.0° |
| O6 | C27 | C33 | C28 | 66.0° | 42.5° |
| O6 | C27 | C33 | C29 | 175.9° | 162.4° |
| O6 | C27 | C33 | H61 | 53.4° | 77.5° |
| C27 | C33 | C28 | C30 | 51.1° | 144.5° |
| C27 | C33 | C28 | C29 | 120.3° | 120.0° |
| C27 | C33 | C28 | H61 | 119.4° | 120.0° |
| C27 | C33 | C28 | H48 | 69.1° | 24.5° |
| C27 | C33 | C28 | H49 | 171.4° | 95.5° |
| C27 | C33 | C29 | H61 | 122.4° | 120.1° |
| C27 | C33 | C29 | H50 | 180.0° | 68.3° |
| C27 | C33 | C29 | H51 | 60.0° | 51.7° |
| C27 | C33 | C29 | H52 | 60.1° | 171.7° |
| C33 | C27 | O6 | H60 | 71.2° | 52.3° |
| H47 | C27 | C33 | C28 | 59.3° | 77.6° |
| H47 | C27 | C33 | C29 | 58.8° | 42.4° |
| H47 | C27 | O6 | H60 | 52.8° | 172.2° |
| H47 | C27 | C33 | H61 | 178.7° | 162.5° |
| C30 | C28 | C33 | H48 | 120.2° | 120.0° |
| C30 | C28 | C33 | H49 | 120.3° | 120.0° |
| C30 | C28 | H48 | H49 | 119.5° | 120.0° |
| C30 | C28 | C33 | C29 | 69.2° | 24.5° |
| C28 | C30 | C31 | H53 | 120.0° | 120.0° |
| C28 | C30 | C31 | H54 | 120.0° | 120.0° |
| C28 | C30 | H53 | H54 | 119.9° | 120.0° |
| C28 | C30 | C31 | C32 | 171.6° | 164.3° |
| C28 | C30 | C31 | H55 | 68.2° | 44.2° |
| C28 | C30 | C31 | H56 | 51.5° | 75.8° |
| C30 | C28 | C33 | H61 | 170.5° | 95.5° |
| C33 | C28 | H48 | H49 | 119.4° | 119.9° |
| C28 | C33 | C29 | H61 | 120.3° | 119.9° |
| C28 | C33 | C29 | H50 | 62.7° | 51.7° |
| C28 | C33 | C29 | H51 | 57.3° | 171.7° |
| C28 | C33 | C29 | H52 | 177.3° | 68.3° |
| C33 | C28 | C30 | C31 | 172.9° | 174.5° |
| C33 | C28 | C30 | H53 | 52.8° | 54.5° |
| C33 | C28 | C30 | H54 | 67.2° | 65.5° |
| H48 | C28 | C33 | C29 | 170.6° | 95.5° |
| H48 | C28 | C30 | C31 | 52.7° | 54.5° |
| H48 | C28 | C30 | H53 | 67.4° | 65.6° |
| H48 | C28 | C30 | H54 | 172.7° | 174.5° |
| H48 | C28 | C33 | H61 | 50.3° | 144.5° |
| H49 | C28 | C33 | C29 | 51.1° | 144.5° |
| H49 | C28 | C30 | C31 | 66.9° | 65.5° |
| H49 | C28 | C30 | H53 | 173.0° | 174.5° |
| H49 | C28 | C30 | H54 | 53.0° | 54.5° |
| H49 | C28 | C33 | H61 | 69.3° | 24.5° |
| C33 | C29 | H50 | H51 | 120.1° | 120.0° |
| C33 | C29 | H50 | H52 | 120.0° | 120.0° |
| C33 | C29 | H51 | H52 | 120.1° | 120.0° |
| H50 | C29 | H51 | H52 | 119.8° | 120.0° |
| H50 | C29 | C33 | H61 | 57.6° | 171.6° |
| H51 | C29 | C33 | H61 | 177.6° | 68.4° |
| H52 | C29 | C33 | H61 | 62.3° | 51.6° |
| C31 | C30 | H53 | H54 | 120.0° | 120.0° |
| C30 | C31 | C32 | H55 | 120.2° | 120.1° |
| C30 | C31 | C32 | H56 | 120.1° | 120.0° |
| C30 | C31 | H55 | H56 | 119.4° | 120.0° |
| C30 | C31 | C32 | H57 | 180.0° | 30.2° |
| C30 | C31 | C32 | H58 | 60.0° | 89.7° |
| C30 | C31 | C32 | H59 | 60.0° | 150.2° |
| H53 | C30 | C31 | C32 | 51.6° | 75.7° |
| H53 | C30 | C31 | H55 | 171.8° | 164.3° |
| H53 | C30 | C31 | H56 | 68.6° | 44.3° |
| H54 | C30 | C31 | C32 | 68.4° | 44.3° |
| H54 | C30 | C31 | H55 | 51.8° | 75.7° |
| H54 | C30 | C31 | H56 | 171.4° | 164.3° |
| C32 | C31 | H55 | H56 | 119.5° | 120.0° |
| C31 | C32 | H57 | H58 | 120.0° | 120.0° |
| C31 | C32 | H57 | H59 | 120.0° | 120.0° |
| C31 | C32 | H58 | H59 | 120.0° | 120.1° |
| H55 | C31 | C32 | H57 | 59.8° | 150.3° |
| H55 | C31 | C32 | H58 | 179.8° | 30.3° |
| H55 | C31 | C32 | H59 | 60.2° | 89.7° |
| H56 | C31 | C32 | H57 | 59.9° | 89.8° |
| H56 | C31 | C32 | H58 | 60.1° | 150.3° |
| H56 | C31 | C32 | H59 | 179.9° | 30.2° |
| H57 | C32 | H58 | H59 | 120.0° | 120.0° |
| C34 | N6 | H62 | C26 | 180.0° | 177.6° |
| N6 | C34 | C35 | C36 | 114.7° | 114.7° |
| N6 | C34 | C35 | H63 | 123.7° | 120.0° |
| N6 | C34 | C36 | H63 | 121.9° | 115.4° |
| N6 | C34 | C35 | O7 | 91.3° | 74.2° |
| N6 | C34 | C36 | C37 | 58.4° | 171.6° |
| N6 | C34 | C36 | H64 | 61.3° | 51.6° |
| N6 | C34 | C36 | H65 | 178.1° | 68.4° |
| N6 | C34 | C35 | N7 | 91.2° | 106.2° |
| H62 | N6 | C34 | C35 | 57.2° | 15.2° |
| H62 | N6 | C34 | C36 | 58.6° | 103.7° |
| H62 | N6 | C34 | H63 | 179.6° | 140.0° |
| C35 | C34 | C36 | H63 | 121.9° | 128.8° |
| C34 | C35 | O7 | N7 | 177.3° | 179.6° |
| C35 | C34 | C36 | C37 | 174.6° | 72.6° |
| C35 | C34 | C36 | H64 | 54.9° | 167.4° |
| C35 | C34 | C36 | H65 | 65.7° | 47.5° |
| C34 | C35 | N7 | C38 | 175.7° | 174.9° |
| C34 | C35 | N7 | C40 | 1.6° | 7.0° |
| C35 | C34 | N6 | C26 | 122.7° | 167.2° |
| C36 | C34 | C35 | O7 | 23.5° | 40.5° |
| C34 | C36 | C37 | H64 | 119.6° | 120.0° |
| C34 | C36 | C37 | H65 | 119.7° | 120.0° |
| C34 | C36 | H64 | H65 | 121.0° | 119.9° |
| C34 | C36 | C37 | H66 | 180.0° | 175.0° |
| C34 | C36 | C37 | H67 | 60.0° | 65.0° |
| C34 | C36 | C37 | H68 | 60.0° | 55.0° |
| C36 | C34 | N6 | C26 | 121.4° | 73.9° |
| C36 | C34 | C35 | N7 | 154.1° | 139.1° |
| H63 | C34 | C35 | O7 | 145.0° | 165.8° |
| H63 | C34 | C36 | C37 | 63.5° | 56.2° |
| H63 | C34 | C36 | H64 | 176.8° | 63.8° |
| H63 | C34 | C36 | H65 | 56.2° | 176.2° |
| H63 | C34 | N6 | C26 | 0.4° | 42.4° |
| H63 | C34 | C35 | N7 | 32.5° | 13.8° |
| O7 | C35 | N7 | C38 | 1.9° | 4.7° |
| O7 | C35 | N7 | C40 | 179.1° | 173.5° |
| C37 | C36 | H64 | H65 | 121.1° | 120.1° |
| C36 | C37 | H66 | H67 | 120.0° | 120.0° |
| C36 | C37 | H66 | H68 | 120.0° | 120.0° |
| C36 | C37 | H67 | H68 | 120.0° | 120.0° |
| H64 | C36 | C37 | H66 | 60.4° | 55.0° |
| H64 | C36 | C37 | H67 | 179.6° | 175.0° |
| H64 | C36 | C37 | H68 | 59.6° | 65.0° |
| H65 | C36 | C37 | H66 | 60.3° | 65.0° |
| H65 | C36 | C37 | H67 | 59.6° | 55.0° |
| H65 | C36 | C37 | H68 | 179.6° | 175.0° |
| H66 | C37 | H67 | H68 | 120.0° | 120.0° |
| C38 | N7 | C40 | C35 | 177.0° | 177.8° |
| N7 | C38 | C39 | H69 | 119.5° | 116.5° |
| N7 | C38 | C39 | H70 | 119.5° | 125.7° |
| N7 | C38 | H69 | H70 | 121.5° | 122.3° |
| N7 | C38 | C39 | O8 | 109.3° | 82.2° |
| C38 | N7 | C40 | H71 | 180.0° | 177.8° |
| C38 | N7 | C40 | H72 | 60.0° | 62.2° |
| C38 | N7 | C40 | H73 | 60.0° | 57.9° |
| N7 | C38 | C39 | N8 | 69.4° | 90.2° |
| C40 | N7 | C38 | C39 | 49.7° | 3.1° |
| C40 | N7 | C38 | H69 | 69.8° | 110.7° |
| C40 | N7 | C38 | H70 | 169.2° | 128.6° |
| N7 | C40 | H71 | H72 | 120.0° | 120.0° |
| N7 | C40 | H71 | H73 | 120.0° | 120.0° |
| N7 | C40 | H72 | H73 | 120.0° | 120.0° |
| C39 | C38 | H69 | H70 | 121.4° | 119.3° |
| C38 | C39 | O8 | N8 | 178.5° | 172.8° |
| C38 | C39 | N8 | C41 | 0.5° | 1.9° |
| C38 | C39 | N8 | C42 | 179.1° | 172.4° |
| C39 | C38 | N7 | C35 | 132.9° | 175.0° |
| H69 | C38 | C39 | O8 | 10.3° | 34.3° |
| H69 | C38 | N7 | C35 | 107.6° | 71.2° |
| H69 | C38 | C39 | N8 | 171.1° | 153.3° |
| H70 | C38 | C39 | O8 | 131.2° | 152.0° |
| H70 | C38 | N7 | C35 | 13.4° | 49.4° |
| H70 | C38 | C39 | N8 | 50.1° | 35.6° |
| O8 | C39 | N8 | C41 | 179.2° | 170.9° |
| O8 | C39 | N8 | C42 | 0.4° | 14.8° |
| H71 | C40 | H72 | H73 | 120.0° | 120.0° |
| H71 | C40 | N7 | C35 | 3.0° | 0.0° |
| H72 | C40 | N7 | C35 | 116.9° | 120.0° |
| H73 | C40 | N7 | C35 | 123.1° | 120.0° |
| C41 | N8 | C42 | C39 | 179.6° | 174.4° |
| N8 | C41 | H74 | H75 | 120.0° | 120.1° |
| N8 | C41 | H74 | H76 | 120.1° | 120.0° |
| N8 | C41 | H75 | H76 | 120.0° | 120.0° |
| C41 | N8 | C42 | C43 | 48.0° | 35.6° |
| C41 | N8 | C42 | C47 | 70.6° | 82.4° |
| C41 | N8 | C42 | H77 | 171.1° | 155.0° |
| C42 | N8 | C41 | H74 | 180.0° | 176.7° |
| C42 | N8 | C41 | H75 | 60.0° | 63.3° |
| C42 | N8 | C41 | H76 | 59.9° | 56.7° |
| N8 | C42 | C43 | C47 | 112.6° | 117.0° |
| N8 | C42 | C43 | H77 | 123.6° | 120.2° |
| N8 | C42 | C47 | H77 | 118.8° | 121.5° |
| N8 | C42 | C43 | C44 | 66.9° | 65.0° |
| N8 | C42 | C43 | H78 | 52.6° | 55.0° |
| N8 | C42 | C43 | H79 | 173.6° | 175.1° |
| N8 | C42 | C47 | O9 | 81.4° | 46.2° |
| N8 | C42 | C47 | N9 | 96.6° | 133.6° |
| H74 | C41 | H75 | H76 | 120.0° | 119.9° |
| H74 | C41 | N8 | C39 | 0.4° | 2.5° |
| H75 | C41 | N8 | C39 | 119.6° | 122.6° |
| H76 | C41 | N8 | C39 | 120.5° | 117.4° |
| C43 | C42 | C47 | H77 | 123.7° | 121.0° |
| C42 | C43 | C44 | H78 | 119.5° | 120.0° |
| C42 | C43 | C44 | H79 | 119.5° | 120.0° |
| C42 | C43 | H78 | H79 | 121.5° | 120.1° |
| C42 | C43 | C44 | C45 | 166.3° | 175.0° |
| C42 | C43 | C44 | C46 | 46.7° | 65.0° |
| C42 | C43 | C44 | H80 | 75.0° | 55.0° |
| C43 | C42 | C47 | O9 | 36.0° | 163.6° |
| C43 | C42 | N8 | C39 | 132.4° | 138.9° |
| C43 | C42 | C47 | N9 | 146.0° | 16.1° |
| C47 | C42 | C43 | C44 | 179.4° | 178.0° |
| C47 | C42 | C43 | H78 | 60.0° | 62.0° |
| C47 | C42 | C43 | H79 | 61.0° | 58.0° |
| C42 | C47 | O9 | N9 | 177.7° | 179.8° |
| C42 | C47 | N9 | C48 | 179.9° | 106.5° |
| C42 | C47 | N9 | H87 | 0.1° | 79.0° |
| C47 | C42 | N8 | C39 | 109.0° | 103.1° |
| H77 | C42 | C43 | C44 | 56.8° | 55.2° |
| H77 | C42 | C43 | H78 | 176.2° | 175.2° |
| H77 | C42 | C43 | H79 | 62.8° | 64.7° |
| H77 | C42 | C47 | O9 | 159.8° | 75.3° |
| H77 | C42 | N8 | C39 | 9.3° | 19.4° |
| H77 | C42 | C47 | N9 | 22.2° | 104.9° |
| C44 | C43 | H78 | H79 | 121.5° | 119.9° |
| C43 | C44 | C45 | C46 | 120.6° | 120.0° |
| C43 | C44 | C45 | H80 | 118.6° | 119.9° |
| C43 | C44 | C46 | H80 | 121.6° | 119.9° |
| C43 | C44 | C45 | H81 | 180.0° | 60.0° |
| C43 | C44 | C45 | H82 | 60.0° | 180.0° |
| C43 | C44 | C45 | H83 | 60.0° | 60.0° |
| C43 | C44 | C46 | H84 | 180.0° | 60.1° |
| C43 | C44 | C46 | H85 | 60.0° | 60.0° |
| C43 | C44 | C46 | H86 | 60.0° | 180.0° |
| H78 | C43 | C44 | C45 | 74.3° | 55.0° |
| H78 | C43 | C44 | C46 | 166.1° | 175.0° |
| H78 | C43 | C44 | H80 | 44.5° | 65.0° |
| H79 | C43 | C44 | C45 | 46.7° | 65.0° |
| H79 | C43 | C44 | C46 | 72.8° | 55.1° |
| H79 | C43 | C44 | H80 | 165.5° | 175.1° |
| C45 | C44 | C46 | H80 | 120.8° | 120.0° |
| C44 | C45 | H81 | H82 | 120.0° | 120.0° |
| C44 | C45 | H81 | H83 | 120.1° | 120.0° |
| C44 | C45 | H82 | H83 | 120.0° | 120.0° |
| C45 | C44 | C46 | H84 | 62.4° | 60.0° |
| C45 | C44 | C46 | H85 | 57.6° | 180.0° |
| C45 | C44 | C46 | H86 | 177.6° | 60.0° |
| C46 | C44 | C45 | H81 | 59.4° | 60.0° |
| C46 | C44 | C45 | H82 | 179.4° | 60.0° |
| C46 | C44 | C45 | H83 | 60.7° | 180.0° |
| C44 | C46 | H84 | H85 | 120.0° | 120.0° |
| C44 | C46 | H84 | H86 | 120.0° | 119.9° |
| C44 | C46 | H85 | H86 | 120.0° | 119.9° |
| H80 | C44 | C45 | H81 | 61.4° | 179.9° |
| H80 | C44 | C45 | H82 | 58.6° | 60.0° |
| H80 | C44 | C45 | H83 | 178.6° | 60.0° |
| H80 | C44 | C46 | H84 | 58.4° | 180.0° |
| H80 | C44 | C46 | H85 | 178.4° | 59.9° |
| H80 | C44 | C46 | H86 | 61.6° | 60.0° |
| H81 | C45 | H82 | H83 | 119.9° | 120.0° |
| H84 | C46 | H85 | H86 | 120.0° | 120.0° |
| O9 | C47 | N9 | C48 | 2.1° | 73.2° |
| O9 | C47 | N9 | H87 | 177.9° | 101.3° |
| C48 | N9 | H87 | C47 | 180.0° | 174.7° |
| N9 | C48 | C49 | C50 | 114.5° | 124.3° |
| N9 | C48 | C49 | H88 | 121.6° | 116.2° |
| N9 | C48 | C50 | H88 | 126.0° | 113.5° |
| N9 | C48 | C49 | O10 | 45.4° | 31.1° |
| N9 | C48 | C50 | C51 | 172.4° | 56.6° |
| N9 | C48 | C50 | C52 | 67.3° | 63.5° |
| N9 | C48 | C50 | H89 | 52.7° | 176.5° |
| N9 | C48 | C49 | N10 | 133.6° | 142.4° |
| H87 | N9 | C48 | C49 | 105.0° | 29.3° |
| H87 | N9 | C48 | C50 | 9.1° | 151.9° |
| H87 | N9 | C48 | H88 | 134.1° | 92.6° |
| C49 | C48 | C50 | H88 | 124.2° | 123.3° |
| C48 | C49 | O10 | N10 | 179.0° | 173.3° |
| C49 | C48 | C50 | C51 | 62.5° | 179.8° |
| C49 | C48 | C50 | C52 | 177.2° | 59.7° |
| C49 | C48 | C50 | H89 | 57.2° | 60.3° |
| C48 | C49 | N10 | C53 | 1.6° | 1.8° |
| C48 | C49 | N10 | C54 | 178.9° | 175.3° |
| C49 | C48 | N9 | C47 | 74.9° | 145.0° |
| C50 | C48 | C49 | O10 | 69.1° | 93.2° |
| C48 | C50 | C51 | C52 | 117.4° | 120.0° |
| C48 | C50 | C51 | H89 | 119.6° | 120.0° |
| C48 | C50 | C52 | H89 | 120.0° | 120.0° |
| C48 | C50 | C51 | H90 | 180.0° | 37.2° |
| C48 | C50 | C51 | H91 | 59.9° | 157.2° |
| C48 | C50 | C51 | H92 | 60.0° | 82.8° |
| C48 | C50 | C52 | H93 | 180.0° | 67.0° |
| C48 | C50 | C52 | H94 | 60.0° | 173.0° |
| C48 | C50 | C52 | H95 | 60.0° | 53.0° |
| C50 | C48 | N9 | C47 | 171.0° | 22.4° |
| C50 | C48 | C49 | N10 | 111.9° | 93.3° |
| H88 | C48 | C49 | O10 | 167.0° | 147.3° |
| H88 | C48 | C50 | C51 | 61.7° | 57.0° |
| H88 | C48 | C50 | C52 | 58.7° | 177.0° |
| H88 | C48 | C50 | H89 | 178.7° | 63.0° |
| H88 | C48 | N9 | C47 | 45.9° | 93.1° |
| H88 | C48 | C49 | N10 | 12.0° | 26.2° |
| O10 | C49 | N10 | C53 | 179.3° | 175.0° |
| O10 | C49 | N10 | C54 | 2.0° | 2.1° |
| C51 | C50 | C52 | H89 | 123.0° | 120.0° |
| C50 | C51 | H90 | H91 | 120.0° | 120.0° |
| C50 | C51 | H90 | H92 | 120.0° | 120.0° |
| C50 | C51 | H91 | H92 | 119.9° | 120.1° |
| C51 | C50 | C52 | H93 | 62.9° | 172.9° |
| C51 | C50 | C52 | H94 | 57.1° | 53.0° |
| C51 | C50 | C52 | H95 | 177.1° | 67.1° |
| C52 | C50 | C51 | H90 | 62.6° | 82.8° |
| C52 | C50 | C51 | H91 | 177.3° | 37.2° |
| C52 | C50 | C51 | H92 | 57.4° | 157.2° |
| C50 | C52 | H93 | H94 | 120.0° | 120.0° |
| C50 | C52 | H93 | H95 | 120.0° | 120.0° |
| C50 | C52 | H94 | H95 | 120.0° | 120.0° |
| H89 | C50 | C51 | H90 | 60.4° | 157.2° |
| H89 | C50 | C51 | H91 | 59.7° | 82.9° |
| H89 | C50 | C51 | H92 | 179.6° | 37.2° |
| H89 | C50 | C52 | H93 | 60.0° | 52.9° |
| H89 | C50 | C52 | H94 | 179.9° | 67.0° |
| H89 | C50 | C52 | H95 | 59.9° | 172.9° |
| H90 | C51 | H91 | H92 | 120.0° | 119.9° |
| H93 | C52 | H94 | H95 | 120.0° | 119.9° |
| C53 | N10 | C54 | C49 | 177.3° | 177.4° |
| N10 | C53 | H96 | H97 | 120.0° | 120.1° |
| N10 | C53 | H96 | H98 | 120.0° | 120.0° |
| N10 | C53 | H97 | H98 | 120.1° | 120.1° |
| C53 | N10 | C54 | C55 | 40.2° | 17.5° |
| C53 | N10 | C54 | C59 | 77.7° | 102.3° |
| C53 | N10 | C54 | H99 | 164.7° | 131.9° |
| C54 | N10 | C53 | H96 | 180.0° | 171.9° |
| C54 | N10 | C53 | H97 | 60.1° | 68.1° |
| C54 | N10 | C53 | H98 | 60.0° | 52.0° |
| N10 | C54 | C55 | C59 | 112.5° | 117.5° |
| N10 | C54 | C55 | H99 | 125.3° | 119.7° |
| N10 | C54 | C59 | H99 | 118.5° | 124.4° |
| N10 | C54 | C55 | C56 | 60.4° | 179.6° |
| N10 | C54 | C55 | H100 | 59.2° | 59.6° |
| N10 | C54 | C55 | H101 | 179.9° | 60.4° |
| N10 | C54 | C59 | O11 | 4.7° | 111.7° |
| N10 | C54 | C59 | N11 | 176.0° | 75.3° |
| H96 | C53 | H97 | H98 | 119.9° | 119.9° |
| H96 | C53 | N10 | C49 | 2.9° | 5.0° |
| H97 | C53 | N10 | C49 | 117.0° | 115.0° |
| H98 | C53 | N10 | C49 | 122.9° | 125.0° |
| C55 | C54 | C59 | H99 | 122.1° | 116.3° |
| C54 | C55 | C56 | H100 | 119.6° | 120.0° |
| C54 | C55 | C56 | H101 | 119.5° | 120.1° |
| C54 | C55 | H100 | H101 | 121.2° | 120.1° |
| C54 | C55 | C56 | C57 | 48.2° | 68.5° |
| C54 | C55 | C56 | C58 | 171.4° | 171.5° |
| C54 | C55 | C56 | H102 | 71.0° | 51.5° |
| C55 | C54 | C59 | O11 | 114.7° | 129.0° |
| C55 | C54 | N10 | C49 | 142.4° | 159.9° |
| C55 | C54 | C59 | N11 | 64.7° | 43.9° |
| C59 | C54 | C55 | C56 | 172.8° | 62.9° |
| C59 | C54 | C55 | H100 | 53.2° | 177.1° |
| C59 | C54 | C55 | H101 | 67.6° | 57.1° |
| C54 | C59 | O11 | N11 | 179.3° | 173.5° |
| C54 | C59 | N11 | C60 | 179.5° | 172.1° |
| C54 | C59 | N11 | H109 | 0.4° | 13.7° |
| C59 | C54 | N10 | C49 | 99.6° | 80.3° |
| H99 | C54 | C55 | C56 | 64.9° | 59.9° |
| H99 | C54 | C55 | H100 | 175.5° | 60.0° |
| H99 | C54 | C55 | H101 | 54.7° | 179.9° |
| H99 | C54 | C59 | O11 | 123.2° | 12.7° |
| H99 | C54 | N10 | C49 | 18.0° | 45.5° |
| H99 | C54 | C59 | N11 | 57.5° | 160.3° |
| C56 | C55 | H100 | H101 | 121.3° | 119.9° |
| C55 | C56 | C57 | C58 | 120.7° | 120.1° |
| C55 | C56 | C57 | H102 | 119.3° | 120.0° |
| C55 | C56 | C58 | H102 | 117.4° | 120.0° |
| C55 | C56 | C57 | H103 | 180.0° | 55.0° |
| C55 | C56 | C57 | H104 | 60.0° | 175.0° |
| C55 | C56 | C57 | H105 | 60.0° | 64.9° |
| C55 | C56 | C58 | H106 | 180.0° | 60.0° |
| C55 | C56 | C58 | H107 | 60.0° | 180.0° |
| C55 | C56 | C58 | H108 | 60.0° | 60.0° |
| H100 | C55 | C56 | C57 | 167.8° | 51.5° |
| H100 | C55 | C56 | C58 | 69.0° | 68.5° |
| H100 | C55 | C56 | H102 | 48.6° | 171.5° |
| H101 | C55 | C56 | C57 | 71.3° | 171.4° |
| H101 | C55 | C56 | C58 | 51.9° | 51.4° |
| H101 | C55 | C56 | H102 | 169.5° | 68.6° |
| C57 | C56 | C58 | H102 | 119.9° | 119.9° |
| C56 | C57 | H103 | H104 | 120.0° | 120.0° |
| C56 | C57 | H103 | H105 | 120.0° | 120.0° |
| C56 | C57 | H104 | H105 | 120.0° | 120.1° |
| C57 | C56 | C58 | H106 | 57.3° | 180.0° |
| C57 | C56 | C58 | H107 | 177.3° | 60.0° |
| C57 | C56 | C58 | H108 | 62.7° | 60.1° |
| C58 | C56 | C57 | H103 | 59.3° | 65.1° |
| C58 | C56 | C57 | H104 | 60.7° | 54.9° |
| C58 | C56 | C57 | H105 | 179.3° | 175.0° |
| C56 | C58 | H106 | H107 | 120.0° | 120.0° |
| C56 | C58 | H106 | H108 | 120.0° | 120.0° |
| C56 | C58 | H107 | H108 | 120.0° | 120.0° |
| H102 | C56 | C57 | H103 | 60.8° | 175.0° |
| H102 | C56 | C57 | H104 | 179.3° | 65.0° |
| H102 | C56 | C57 | H105 | 59.3° | 55.0° |
| H102 | C56 | C58 | H106 | 62.6° | 60.0° |
| H102 | C56 | C58 | H107 | 57.4° | 60.0° |
| H102 | C56 | C58 | H108 | 177.4° | 180.0° |
| H103 | C57 | H104 | H105 | 120.1° | 119.9° |
| H106 | C58 | H107 | H108 | 120.0° | 120.1° |
| O11 | C59 | N11 | C60 | 1.1° | 1.0° |
| O11 | C59 | N11 | H109 | 179.0° | 173.3° |
| C60 | N11 | H109 | C59 | 179.9° | 174.5° |
| N11 | C60 | C61 | C62 | 112.8° | 116.9° |
| N11 | C60 | C61 | H110 | 124.6° | 121.9° |
| N11 | C60 | C62 | H110 | 124.8° | 116.9° |
| N11 | C60 | C61 | O12 | 13.3° | 111.0° |
| N11 | C60 | C62 | H111 | 180.0° | 60.0° |
| N11 | C60 | C62 | H112 | 60.1° | 180.0° |
| N11 | C60 | C62 | H113 | 59.9° | 59.9° |
| N11 | C60 | C61 | N1 | 168.5° | 70.5° |
| H109 | N11 | C60 | C61 | 111.2° | 57.5° |
| H109 | N11 | C60 | C62 | 1.4° | 60.2° |
| H109 | N11 | C60 | H110 | 125.1° | 177.9° |
| C61 | C60 | C62 | H110 | 122.7° | 123.3° |
| C60 | C61 | O12 | N1 | 177.9° | 178.6° |
| C61 | C60 | C62 | H111 | 67.5° | 59.7° |
| C61 | C60 | C62 | H112 | 172.6° | 60.3° |
| C61 | C60 | C62 | H113 | 52.6° | 179.7° |
| C61 | C60 | N11 | C59 | 68.9° | 117.2° |
| C62 | C60 | C61 | O12 | 99.4° | 132.2° |
| C60 | C62 | H111 | H112 | 119.9° | 120.0° |
| C60 | C62 | H111 | H113 | 120.1° | 120.0° |
| C60 | C62 | H112 | H113 | 120.0° | 120.0° |
| C62 | C60 | C61 | N1 | 78.8° | 46.3° |
| C62 | C60 | N11 | C59 | 178.5° | 125.1° |
| H110 | C60 | C61 | O12 | 137.9° | 11.0° |
| H110 | C60 | C62 | H111 | 55.2° | 177.0° |
| H110 | C60 | C62 | H112 | 64.7° | 63.1° |
| H110 | C60 | C62 | H113 | 175.3° | 57.0° |
| H110 | C60 | C61 | N1 | 43.9° | 167.5° |
| H110 | C60 | N11 | C59 | 54.7° | 7.4° |
| H111 | C62 | H112 | H113 | 120.0° | 120.0° |
