X4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C30 | sing | 1.48Å | 1.50Å | |
| N1 | C31 | sing | 1.44Å | 1.35Å | |
| N1 | C33 | sing | 1.47Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C2 | C6 | sing | 1.52Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C7 | sing | 1.52Å | 1.49Å | |
| C5 | C14 | sing | 1.53Å | 1.52Å | |
| C5 | C15 | sing | 1.51Å | 1.44Å | |
| C6 | C7 | doub | 1.34Å | 1.34Å | Aromatic |
| C6 | S10 | sing | 1.76Å | 1.70Å | Aromatic |
| C7 | C8 | sing | 1.45Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| C8 | C11 | sing | 1.43Å | 1.37Å | |
| C9 | S10 | sing | 1.70Å | 1.69Å | Aromatic |
| C9 | N12 | sing | 1.38Å | 1.32Å | |
| C11 | N13 | trip | 1.14Å | 1.07Å | |
| C15 | O16 | sing | 1.34Å | 1.33Å | Aromatic |
| C15 | N19 | doub | 1.31Å | 1.28Å | Aromatic |
| O16 | N17 | sing | 1.21Å | 1.39Å | Aromatic |
| N17 | C18 | doub | 1.31Å | 1.30Å | Aromatic |
| C18 | N19 | sing | 1.35Å | 1.33Å | Aromatic |
| C18 | C20 | sing | 1.49Å | 1.47Å | |
| C20 | N21 | doub | 1.33Å | 1.33Å | Aromatic |
| C20 | C25 | sing | 1.40Å | 1.38Å | Aromatic |
| N21 | C22 | sing | 1.32Å | 1.33Å | Aromatic |
| C22 | N23 | doub | 1.33Å | 1.34Å | Aromatic |
| C22 | N26 | sing | 1.38Å | 1.34Å | |
| N23 | C24 | sing | 1.32Å | 1.33Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
| N26 | C27 | sing | 1.44Å | 1.45Å | |
| N26 | C29 | sing | 1.48Å | 1.38Å | |
| C27 | C28 | sing | 1.54Å | 1.51Å | |
| C28 | C30 | sing | 1.46Å | 1.51Å | |
| C29 | C31 | sing | 1.54Å | 1.51Å | |
| C29 | C32 | sing | 1.53Å | 1.50Å | |
| C33 | C34 | sing | 1.53Å | 1.51Å | |
| C34 | C35 | sing | 1.53Å | 1.47Å | |
| C35 | C36 | sing | 1.53Å | 1.47Å | |
| C36 | C37 | sing | 1.53Å | 1.50Å | |
| C37 | C38 | sing | 1.51Å | 1.50Å | |
| C38 | N39 | sing | 1.35Å | 1.33Å | |
| C38 | O42 | doub | 1.21Å | 1.21Å | |
| N39 | C40 | sing | 1.47Å | 1.45Å | |
| C40 | C41 | sing | 1.51Å | 1.53Å | |
| C40 | C43 | sing | 1.53Å | 1.55Å | |
| C41 | O47 | doub | 1.21Å | 1.20Å | |
| C41 | N48 | sing | 1.35Å | 1.32Å | |
| C43 | C44 | sing | 1.53Å | 1.52Å | |
| C43 | C45 | sing | 1.53Å | 1.52Å | |
| C43 | C46 | sing | 1.53Å | 1.51Å | |
| N48 | C49 | sing | 1.47Å | 1.44Å | |
| N48 | C52 | sing | 1.47Å | 1.44Å | |
| C49 | C50 | sing | 1.54Å | 1.50Å | |
| C49 | C54 | sing | 1.51Å | 1.51Å | |
| C50 | C51 | sing | 1.55Å | 1.51Å | |
| C51 | C52 | sing | 1.55Å | 1.51Å | |
| C51 | O53 | sing | 1.43Å | 1.38Å | |
| C54 | O55 | doub | 1.21Å | 1.21Å | |
| C54 | N56 | sing | 1.35Å | 1.29Å | |
| N56 | C57 | sing | 1.47Å | 1.44Å | |
| C57 | C58 | sing | 1.51Å | 1.49Å | |
| C58 | C59 | doub | 1.38Å | 1.36Å | Aromatic |
| C58 | C63 | sing | 1.38Å | 1.36Å | Aromatic |
| C59 | C60 | sing | 1.38Å | 1.36Å | Aromatic |
| C60 | C61 | doub | 1.39Å | 1.35Å | Aromatic |
| C61 | C62 | sing | 1.39Å | 1.38Å | Aromatic |
| C61 | C64 | sing | 1.48Å | 1.46Å | |
| C62 | C63 | doub | 1.38Å | 1.37Å | Aromatic |
| C64 | S65 | sing | 1.76Å | 1.60Å | Aromatic |
| C64 | C68 | doub | 1.35Å | 1.33Å | Aromatic |
| S65 | C66 | sing | 1.71Å | 1.65Å | Aromatic |
| C66 | N67 | doub | 1.29Å | 1.21Å | Aromatic |
| N67 | C68 | sing | 1.31Å | 1.36Å | Aromatic |
| C68 | C69 | sing | 1.51Å | 1.50Å | |
| C4 | H76 | sing | 1.09Å | 1.10Å | |
| C4 | H75 | sing | 1.09Å | 1.10Å | |
| N12 | H78 | sing | 0.97Å | 1.00Å | |
| N12 | H77 | sing | 0.97Å | 1.00Å | |
| C24 | H82 | sing | 1.08Å | 1.08Å | |
| C28 | H87 | sing | 1.09Å | 1.10Å | |
| C28 | H86 | sing | 1.09Å | 1.10Å | |
| C14 | H80 | sing | 1.09Å | 1.10Å | |
| C14 | H79 | sing | 1.09Å | 1.10Å | |
| C14 | H81 | sing | 1.09Å | 1.10Å | |
| C2 | H71 | sing | 1.09Å | 1.10Å | |
| C2 | H72 | sing | 1.09Å | 1.10Å | |
| C25 | H83 | sing | 1.08Å | 1.08Å | |
| C27 | H85 | sing | 1.09Å | 1.10Å | |
| C27 | H84 | sing | 1.09Å | 1.10Å | |
| C29 | H88 | sing | 1.09Å | 1.10Å | |
| C3 | H74 | sing | 1.09Å | 1.10Å | |
| C3 | H73 | sing | 1.09Å | 1.10Å | |
| C30 | H89 | sing | 1.09Å | 1.10Å | |
| C30 | H90 | sing | 1.09Å | 1.10Å | |
| C31 | H91 | sing | 1.09Å | 1.10Å | |
| C31 | H92 | sing | 1.09Å | 1.10Å | |
| C32 | H95 | sing | 1.09Å | 1.10Å | |
| C32 | H94 | sing | 1.09Å | 1.10Å | |
| C32 | H93 | sing | 1.09Å | 1.10Å | |
| C33 | H97 | sing | 1.09Å | 1.10Å | |
| C33 | H96 | sing | 1.09Å | 1.10Å | |
| C34 | H98 | sing | 1.09Å | 1.10Å | |
| C34 | H99 | sing | 1.09Å | 1.10Å | |
| C35 | H101 | sing | 1.09Å | 1.10Å | |
| C35 | H100 | sing | 1.09Å | 1.10Å | |
| C36 | H102 | sing | 1.09Å | 1.10Å | |
| C36 | H103 | sing | 1.09Å | 1.10Å | |
| C37 | H105 | sing | 1.09Å | 1.10Å | |
| C37 | H104 | sing | 1.09Å | 1.10Å | |
| C40 | H107 | sing | 1.09Å | 1.10Å | |
| C44 | H109 | sing | 1.09Å | 1.10Å | |
| C44 | H108 | sing | 1.09Å | 1.10Å | |
| C44 | H110 | sing | 1.09Å | 1.10Å | |
| C45 | H112 | sing | 1.09Å | 1.10Å | |
| C45 | H113 | sing | 1.09Å | 1.10Å | |
| C45 | H111 | sing | 1.09Å | 1.10Å | |
| C46 | H115 | sing | 1.09Å | 1.10Å | |
| C46 | H114 | sing | 1.09Å | 1.10Å | |
| C46 | H116 | sing | 1.09Å | 1.10Å | |
| C49 | H117 | sing | 1.09Å | 1.10Å | |
| C50 | H118 | sing | 1.09Å | 1.10Å | |
| C50 | H119 | sing | 1.09Å | 1.10Å | |
| C51 | H120 | sing | 1.09Å | 1.10Å | |
| C52 | H121 | sing | 1.09Å | 1.10Å | |
| C52 | H122 | sing | 1.09Å | 1.10Å | |
| C57 | H125 | sing | 1.09Å | 1.10Å | |
| C57 | H126 | sing | 1.09Å | 1.10Å | |
| C59 | H127 | sing | 1.08Å | 1.08Å | |
| C60 | H128 | sing | 1.08Å | 1.08Å | |
| C62 | H129 | sing | 1.08Å | 1.08Å | |
| C63 | H130 | sing | 1.08Å | 1.08Å | |
| C66 | H131 | sing | 1.08Å | 1.08Å | |
| C69 | H134 | sing | 1.09Å | 1.10Å | |
| C69 | H133 | sing | 1.09Å | 1.10Å | |
| C69 | H132 | sing | 1.09Å | 1.10Å | |
| N39 | H106 | sing | 0.97Å | 1.00Å | |
| N56 | H124 | sing | 0.97Å | 1.00Å | |
| O53 | H123 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | N1 | C31 | 113.0° | 110.0° |
| C30 | N1 | C33 | 109.7° | 111.0° |
| N1 | C30 | C28 | 117.1° | 112.1° |
| N1 | C30 | H89 | 107.5° | 109.0° |
| N1 | C30 | H90 | 107.5° | 108.9° |
| C31 | N1 | C33 | 114.4° | 111.0° |
| N1 | C31 | C29 | 105.5° | 112.5° |
| N1 | C31 | H91 | 110.5° | 108.9° |
| N1 | C31 | H92 | 110.4° | 108.9° |
| N1 | C33 | C34 | 115.6° | 109.5° |
| N1 | C33 | H97 | 107.9° | 109.5° |
| N1 | C33 | H96 | 107.9° | 109.5° |
| C3 | C2 | C6 | 109.7° | 108.7° |
| C2 | C3 | C4 | 113.1° | 109.0° |
| C3 | C2 | H71 | 109.4° | 109.5° |
| C3 | C2 | H72 | 109.4° | 109.6° |
| C2 | C3 | H74 | 108.6° | 109.6° |
| C2 | C3 | H73 | 108.6° | 109.6° |
| C2 | C6 | C7 | 125.4° | 124.4° |
| C2 | C6 | S10 | 121.8° | 124.8° |
| C6 | C2 | H71 | 109.4° | 109.6° |
| C6 | C2 | H72 | 109.4° | 109.6° |
| C3 | C4 | C5 | 113.6° | 109.2° |
| C3 | C4 | H76 | 108.4° | 109.5° |
| C3 | C4 | H75 | 108.4° | 109.6° |
| C4 | C3 | H74 | 108.5° | 109.5° |
| C4 | C3 | H73 | 108.5° | 109.5° |
| C4 | C5 | C7 | 107.6° | 108.7° |
| C4 | C5 | C14 | 112.6° | 109.6° |
| C4 | C5 | C15 | 100.3° | 109.6° |
| C5 | C4 | H76 | 108.4° | 109.5° |
| C5 | C4 | H75 | 108.4° | 109.5° |
| C7 | C5 | C14 | 108.9° | 109.6° |
| C7 | C5 | C15 | 122.3° | 109.6° |
| C5 | C7 | C6 | 124.8° | 123.5° |
| C5 | C7 | C8 | 123.5° | 124.1° |
| C14 | C5 | C15 | 105.1° | 109.7° |
| C5 | C14 | H80 | 109.5° | 109.5° |
| C5 | C14 | H79 | 109.4° | 109.4° |
| C5 | C14 | H81 | 109.4° | 109.5° |
| C5 | C15 | O16 | 119.5° | 126.4° |
| C5 | C15 | N19 | 126.9° | 126.5° |
| C7 | C6 | S10 | 112.5° | 110.8° |
| C6 | C7 | C8 | 111.7° | 112.4° |
| C6 | S10 | C9 | 91.2° | 92.7° |
| C7 | C8 | C9 | 114.3° | 113.3° |
| C7 | C8 | C11 | 122.8° | 123.3° |
| C9 | C8 | C11 | 123.0° | 123.3° |
| C8 | C9 | S10 | 110.2° | 110.7° |
| C8 | C9 | N12 | 128.0° | 124.7° |
| C8 | C11 | N13 | 173.4° | 179.9° |
| S10 | C9 | N12 | 121.3° | 124.6° |
| C9 | N12 | H78 | 109.5° | 120.0° |
| C9 | N12 | H77 | 109.5° | 120.0° |
| O16 | C15 | N19 | 113.5° | 107.1° |
| C15 | O16 | N17 | 105.5° | 110.0° |
| C15 | N19 | C18 | 103.0° | 105.6° |
| O16 | N17 | C18 | 103.4° | 110.1° |
| N17 | C18 | N19 | 114.5° | 107.2° |
| N17 | C18 | C20 | 121.3° | 126.4° |
| N19 | C18 | C20 | 123.8° | 126.4° |
| C18 | C20 | N21 | 115.9° | 120.6° |
| C18 | C20 | C25 | 121.4° | 120.5° |
| N21 | C20 | C25 | 122.2° | 119.0° |
| C20 | N21 | C22 | 116.0° | 120.7° |
| C20 | C25 | C24 | 116.1° | 118.4° |
| C20 | C25 | H83 | 121.9° | 120.8° |
| N21 | C22 | N23 | 126.5° | 121.7° |
| N21 | C22 | N26 | 115.0° | 119.2° |
| N23 | C22 | N26 | 118.5° | 119.1° |
| C22 | N23 | C24 | 115.2° | 121.0° |
| C22 | N26 | C27 | 116.8° | 111.0° |
| C22 | N26 | C29 | 121.3° | 111.0° |
| N23 | C24 | C25 | 123.7° | 119.2° |
| N23 | C24 | H82 | 118.2° | 120.4° |
| C25 | C24 | H82 | 118.1° | 120.4° |
| C24 | C25 | H83 | 121.9° | 120.8° |
| C27 | N26 | C29 | 117.2° | 114.3° |
| N26 | C27 | C28 | 112.7° | 108.7° |
| N26 | C27 | H85 | 108.7° | 109.6° |
| N26 | C27 | H84 | 108.7° | 109.8° |
| N26 | C29 | C31 | 108.8° | 112.8° |
| N26 | C29 | C32 | 104.6° | 108.8° |
| N26 | C29 | H88 | 113.2° | 108.8° |
| C27 | C28 | C30 | 122.1° | 111.9° |
| C27 | C28 | H87 | 106.2° | 109.1° |
| C27 | C28 | H86 | 106.2° | 108.9° |
| C28 | C27 | H85 | 108.7° | 109.6° |
| C28 | C27 | H84 | 108.7° | 109.6° |
| C30 | C28 | H87 | 106.2° | 108.9° |
| C30 | C28 | H86 | 106.2° | 109.0° |
| C28 | C30 | H89 | 107.5° | 109.0° |
| C28 | C30 | H90 | 107.5° | 108.9° |
| C31 | C29 | C32 | 107.5° | 108.8° |
| C31 | C29 | H88 | 111.1° | 108.8° |
| C29 | C31 | H91 | 110.4° | 108.9° |
| C29 | C31 | H92 | 110.5° | 108.9° |
| C32 | C29 | H88 | 111.2° | 108.8° |
| C29 | C32 | H95 | 109.5° | 109.5° |
| C29 | C32 | H94 | 109.4° | 109.5° |
| C29 | C32 | H93 | 109.5° | 109.5° |
| C33 | C34 | C35 | 113.7° | 109.5° |
| C34 | C33 | H97 | 107.9° | 109.5° |
| C34 | C33 | H96 | 107.9° | 109.4° |
| C33 | C34 | H98 | 108.4° | 109.5° |
| C33 | C34 | H99 | 108.4° | 109.4° |
| C34 | C35 | C36 | 115.6° | 109.5° |
| C35 | C34 | H98 | 108.4° | 109.4° |
| C35 | C34 | H99 | 108.4° | 109.5° |
| C34 | C35 | H101 | 107.9° | 109.5° |
| C34 | C35 | H100 | 107.9° | 109.5° |
| C35 | C36 | C37 | 113.5° | 109.5° |
| C36 | C35 | H101 | 107.9° | 109.5° |
| C36 | C35 | H100 | 107.9° | 109.5° |
| C35 | C36 | H102 | 108.4° | 109.5° |
| C35 | C36 | H103 | 108.4° | 109.5° |
| C36 | C37 | C38 | 118.4° | 109.4° |
| C37 | C36 | H102 | 108.5° | 109.5° |
| C37 | C36 | H103 | 108.5° | 109.5° |
| C36 | C37 | H105 | 107.2° | 109.5° |
| C36 | C37 | H104 | 107.2° | 109.5° |
| C37 | C38 | N39 | 116.6° | 120.0° |
| C37 | C38 | O42 | 120.2° | 120.0° |
| C38 | C37 | H105 | 107.2° | 109.5° |
| C38 | C37 | H104 | 107.2° | 109.4° |
| N39 | C38 | O42 | 123.2° | 120.0° |
| C38 | N39 | C40 | 123.5° | 120.0° |
| C38 | N39 | H106 | 118.3° | 120.0° |
| N39 | C40 | C41 | 108.2° | 109.5° |
| N39 | C40 | C43 | 114.7° | 109.5° |
| N39 | C40 | H107 | 107.9° | 109.5° |
| C40 | N39 | H106 | 118.3° | 120.0° |
| C41 | C40 | C43 | 112.2° | 109.5° |
| C40 | C41 | O47 | 119.8° | 120.0° |
| C40 | C41 | N48 | 118.7° | 120.0° |
| C41 | C40 | H107 | 106.8° | 109.4° |
| C40 | C43 | C44 | 111.0° | 109.5° |
| C40 | C43 | C45 | 109.6° | 109.4° |
| C40 | C43 | C46 | 110.2° | 109.4° |
| C43 | C40 | H107 | 106.6° | 109.5° |
| O47 | C41 | N48 | 121.1° | 120.0° |
| C41 | N48 | C49 | 117.5° | 125.7° |
| C41 | N48 | C52 | 128.6° | 125.6° |
| C44 | C43 | C45 | 108.9° | 109.5° |
| C44 | C43 | C46 | 107.4° | 109.5° |
| C43 | C44 | H109 | 109.5° | 109.5° |
| C43 | C44 | H108 | 109.5° | 109.5° |
| C43 | C44 | H110 | 109.5° | 109.5° |
| C45 | C43 | C46 | 109.7° | 109.5° |
| C43 | C45 | H112 | 109.5° | 109.5° |
| C43 | C45 | H113 | 109.5° | 109.5° |
| C43 | C45 | H111 | 109.5° | 109.4° |
| C43 | C46 | H115 | 109.5° | 109.5° |
| C43 | C46 | H114 | 109.5° | 109.5° |
| C43 | C46 | H116 | 109.4° | 109.5° |
| C49 | N48 | C52 | 113.8° | 108.7° |
| N48 | C49 | C50 | 103.4° | 107.3° |
| N48 | C49 | C54 | 119.6° | 109.8° |
| N48 | C49 | H117 | 111.1° | 110.0° |
| N48 | C52 | C51 | 104.0° | 104.8° |
| N48 | C52 | H121 | 110.8° | 110.4° |
| N48 | C52 | H122 | 110.8° | 110.5° |
| C50 | C49 | C54 | 101.7° | 109.9° |
| C49 | C50 | C51 | 107.1° | 103.0° |
| C50 | C49 | H117 | 110.2° | 109.9° |
| C49 | C50 | H118 | 110.0° | 110.7° |
| C49 | C50 | H119 | 110.1° | 110.7° |
| C49 | C54 | O55 | 120.8° | 120.0° |
| C49 | C54 | N56 | 114.4° | 120.0° |
| C54 | C49 | H117 | 110.1° | 109.9° |
| C50 | C51 | C52 | 104.2° | 101.6° |
| C50 | C51 | O53 | 105.4° | 111.0° |
| C51 | C50 | H118 | 110.1° | 110.7° |
| C51 | C50 | H119 | 110.0° | 110.7° |
| C50 | C51 | H120 | 110.1° | 111.0° |
| C52 | C51 | O53 | 114.8° | 111.0° |
| C52 | C51 | H120 | 110.0° | 111.0° |
| C51 | C52 | H121 | 110.8° | 110.4° |
| C51 | C52 | H122 | 110.8° | 110.4° |
| O53 | C51 | H120 | 111.9° | 110.9° |
| C51 | O53 | H123 | 109.5° | 114.0° |
| O55 | C54 | N56 | 124.7° | 120.0° |
| C54 | N56 | C57 | 124.5° | 120.0° |
| C54 | N56 | H124 | 117.8° | 120.0° |
| N56 | C57 | C58 | 120.3° | 109.4° |
| N56 | C57 | H125 | 106.7° | 109.5° |
| N56 | C57 | H126 | 106.7° | 109.5° |
| C57 | N56 | H124 | 117.8° | 120.0° |
| C57 | C58 | C59 | 120.9° | 119.9° |
| C57 | C58 | C63 | 119.4° | 119.8° |
| C58 | C57 | H125 | 106.7° | 109.5° |
| C58 | C57 | H126 | 106.7° | 109.4° |
| C59 | C58 | C63 | 118.3° | 120.3° |
| C58 | C59 | C60 | 121.4° | 120.2° |
| C58 | C59 | H127 | 119.3° | 119.9° |
| C58 | C63 | C62 | 120.6° | 120.1° |
| C58 | C63 | H130 | 119.7° | 120.0° |
| C59 | C60 | C61 | 120.8° | 119.9° |
| C60 | C59 | H127 | 119.3° | 120.0° |
| C59 | C60 | H128 | 119.6° | 120.0° |
| C60 | C61 | C62 | 118.2° | 119.7° |
| C60 | C61 | C64 | 119.3° | 120.1° |
| C61 | C60 | H128 | 119.6° | 120.1° |
| C62 | C61 | C64 | 122.5° | 120.1° |
| C61 | C62 | C63 | 120.4° | 119.8° |
| C61 | C62 | H129 | 119.8° | 120.1° |
| C61 | C64 | S65 | 118.4° | 126.1° |
| C61 | C64 | C68 | 131.6° | 126.1° |
| C63 | C62 | H129 | 119.8° | 120.1° |
| C62 | C63 | H130 | 119.7° | 119.9° |
| S65 | C64 | C68 | 110.0° | 107.8° |
| C64 | S65 | C66 | 90.8° | 90.4° |
| C64 | C68 | N67 | 113.3° | 114.2° |
| C64 | C68 | C69 | 126.0° | 122.9° |
| S65 | C66 | N67 | 115.4° | 110.3° |
| S65 | C66 | H131 | 122.3° | 124.9° |
| C66 | N67 | C68 | 110.6° | 117.3° |
| N67 | C66 | H131 | 122.3° | 124.8° |
| N67 | C68 | C69 | 120.7° | 122.9° |
| C68 | C69 | H134 | 109.5° | 109.5° |
| C68 | C69 | H133 | 109.5° | 109.5° |
| C68 | C69 | H132 | 109.5° | 109.5° |
| H76 | C4 | H75 | 109.5° | 109.5° |
| H78 | N12 | H77 | 109.5° | 120.0° |
| H87 | C28 | H86 | 109.5° | 109.0° |
| H80 | C14 | H79 | 109.5° | 109.4° |
| H80 | C14 | H81 | 109.5° | 109.5° |
| H79 | C14 | H81 | 109.5° | 109.5° |
| H71 | C2 | H72 | 109.4° | 109.7° |
| H85 | C27 | H84 | 109.4° | 109.6° |
| H74 | C3 | H73 | 109.5° | 109.6° |
| H89 | C30 | H90 | 109.5° | 108.9° |
| H91 | C31 | H92 | 109.5° | 108.7° |
| H95 | C32 | H94 | 109.5° | 109.5° |
| H95 | C32 | H93 | 109.5° | 109.4° |
| H94 | C32 | H93 | 109.5° | 109.5° |
| H97 | C33 | H96 | 109.4° | 109.4° |
| H98 | C34 | H99 | 109.5° | 109.5° |
| H101 | C35 | H100 | 109.5° | 109.4° |
| H102 | C36 | H103 | 109.5° | 109.5° |
| H105 | C37 | H104 | 109.5° | 109.5° |
| H109 | C44 | H108 | 109.5° | 109.5° |
| H109 | C44 | H110 | 109.4° | 109.4° |
| H108 | C44 | H110 | 109.5° | 109.5° |
| H112 | C45 | H113 | 109.4° | 109.5° |
| H112 | C45 | H111 | 109.5° | 109.5° |
| H113 | C45 | H111 | 109.4° | 109.5° |
| H115 | C46 | H114 | 109.5° | 109.4° |
| H115 | C46 | H116 | 109.5° | 109.5° |
| H114 | C46 | H116 | 109.5° | 109.5° |
| H118 | C50 | H119 | 109.5° | 110.7° |
| H121 | C52 | H122 | 109.5° | 110.3° |
| H125 | C57 | H126 | 109.5° | 109.5° |
| H134 | C69 | H133 | 109.4° | 109.4° |
| H134 | C69 | H132 | 109.5° | 109.4° |
| H133 | C69 | H132 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | N1 | C31 | C33 | 126.6° | 123.2° |
| N1 | C30 | C28 | C27 | 16.8° | 60.8° |
| N1 | C30 | C28 | H89 | 121.1° | 120.7° |
| N1 | C30 | C28 | H90 | 121.1° | 120.6° |
| C30 | N1 | C31 | C29 | 98.6° | 93.9° |
| C30 | N1 | C33 | C34 | 148.7° | 66.0° |
| N1 | C30 | C28 | H87 | 104.9° | 178.5° |
| N1 | C30 | C28 | H86 | 138.5° | 59.7° |
| N1 | C30 | H89 | H90 | 116.6° | 118.7° |
| C30 | N1 | C31 | H91 | 20.8° | 26.8° |
| C30 | N1 | C31 | H92 | 142.1° | 145.3° |
| C30 | N1 | C33 | H97 | 90.4° | 173.9° |
| C30 | N1 | C33 | H96 | 27.7° | 54.0° |
| N1 | C31 | C29 | N26 | 58.7° | 41.6° |
| C31 | N1 | C30 | C28 | 31.4° | 80.3° |
| N1 | C31 | C29 | H91 | 119.4° | 120.8° |
| N1 | C31 | C29 | H92 | 119.4° | 120.8° |
| N1 | C31 | C29 | C32 | 171.5° | 162.4° |
| C31 | N1 | C33 | C34 | 83.1° | 171.3° |
| N1 | C31 | C29 | H88 | 66.6° | 79.2° |
| C31 | N1 | C30 | H89 | 152.5° | 159.0° |
| C31 | N1 | C30 | H90 | 89.7° | 40.3° |
| N1 | C31 | H91 | H92 | 121.8° | 118.5° |
| C31 | N1 | C33 | H97 | 37.8° | 51.3° |
| C31 | N1 | C33 | H96 | 156.0° | 68.7° |
| C33 | N1 | C30 | C28 | 160.4° | 156.5° |
| C33 | N1 | C31 | C29 | 134.9° | 142.8° |
| N1 | C33 | C34 | H97 | 120.9° | 120.1° |
| N1 | C33 | C34 | H96 | 120.9° | 120.0° |
| N1 | C33 | C34 | C35 | 171.0° | 180.0° |
| C33 | N1 | C30 | H89 | 78.5° | 35.8° |
| C33 | N1 | C30 | H90 | 39.4° | 82.9° |
| C33 | N1 | C31 | H91 | 105.7° | 96.4° |
| C33 | N1 | C31 | H92 | 15.5° | 22.0° |
| N1 | C33 | H97 | H96 | 117.2° | 120.0° |
| N1 | C33 | C34 | H98 | 50.4° | 60.0° |
| N1 | C33 | C34 | H99 | 68.4° | 60.0° |
| C3 | C2 | C6 | H71 | 120.1° | 119.7° |
| C3 | C2 | C6 | H72 | 120.0° | 119.8° |
| C2 | C3 | C4 | H74 | 120.5° | 119.9° |
| C2 | C3 | C4 | H73 | 120.5° | 119.9° |
| C2 | C3 | C4 | C5 | 61.5° | 70.3° |
| C3 | C2 | C6 | C7 | 6.0° | 16.7° |
| C3 | C2 | C6 | S10 | 168.7° | 163.3° |
| C2 | C3 | C4 | H76 | 59.1° | 169.7° |
| C2 | C3 | C4 | H75 | 177.8° | 49.6° |
| C3 | C2 | H71 | H72 | 119.9° | 120.4° |
| C2 | C3 | H74 | H73 | 118.4° | 120.2° |
| C6 | C2 | C3 | C4 | 38.6° | 50.0° |
| C2 | C6 | C7 | C5 | 7.7° | 0.0° |
| C2 | C6 | C7 | S10 | 175.1° | 180.0° |
| C2 | C6 | C7 | C8 | 172.6° | 180.0° |
| C2 | C6 | S10 | C9 | 172.5° | 180.0° |
| C6 | C2 | H71 | H72 | 119.9° | 120.4° |
| C6 | C2 | C3 | H74 | 159.1° | 69.9° |
| C6 | C2 | C3 | H73 | 82.0° | 169.9° |
| C3 | C4 | C5 | H76 | 120.6° | 120.0° |
| C3 | C4 | C5 | H75 | 120.6° | 120.0° |
| C3 | C4 | C5 | C7 | 44.6° | 50.6° |
| C3 | C4 | C5 | C14 | 75.4° | 69.2° |
| C3 | C4 | C5 | C15 | 173.4° | 170.3° |
| C3 | C4 | H76 | H75 | 118.1° | 120.1° |
| C4 | C3 | C2 | H71 | 158.6° | 69.8° |
| C4 | C3 | C2 | H72 | 81.5° | 169.8° |
| C4 | C3 | H74 | H73 | 118.3° | 120.2° |
| C4 | C5 | C7 | C14 | 122.3° | 119.8° |
| C4 | C5 | C7 | C15 | 114.9° | 119.8° |
| C4 | C5 | C14 | C15 | 108.2° | 120.4° |
| C4 | C5 | C7 | C6 | 11.9° | 17.1° |
| C4 | C5 | C7 | C8 | 167.7° | 162.9° |
| C4 | C5 | C15 | O16 | 62.9° | 0.0° |
| C4 | C5 | C15 | N19 | 121.1° | 179.8° |
| C5 | C4 | H76 | H75 | 118.1° | 120.1° |
| C4 | C5 | C14 | H80 | 180.0° | 60.0° |
| C4 | C5 | C14 | H79 | 60.0° | 180.0° |
| C4 | C5 | C14 | H81 | 60.0° | 60.0° |
| C5 | C4 | C3 | H74 | 177.9° | 49.6° |
| C5 | C4 | C3 | H73 | 59.0° | 169.8° |
| C7 | C5 | C14 | C15 | 132.6° | 120.4° |
| C5 | C7 | C6 | C8 | 179.7° | 180.0° |
| C5 | C7 | C6 | S10 | 177.2° | 180.0° |
| C5 | C7 | C8 | C9 | 179.1° | 180.0° |
| C5 | C7 | C8 | C11 | 1.2° | 0.0° |
| C7 | C5 | C15 | O16 | 55.7° | 119.3° |
| C7 | C5 | C15 | N19 | 120.4° | 60.5° |
| C7 | C5 | C4 | H76 | 76.0° | 170.5° |
| C7 | C5 | C4 | H75 | 165.2° | 69.4° |
| C7 | C5 | C14 | H80 | 60.7° | 59.2° |
| C7 | C5 | C14 | H79 | 179.3° | 60.7° |
| C7 | C5 | C14 | H81 | 59.3° | 179.3° |
| C14 | C5 | C7 | C6 | 110.4° | 102.7° |
| C14 | C5 | C7 | C8 | 69.9° | 77.3° |
| C14 | C5 | C15 | O16 | 179.8° | 120.3° |
| C14 | C5 | C15 | N19 | 4.1° | 59.9° |
| C14 | C5 | C4 | H76 | 164.0° | 50.7° |
| C14 | C5 | C4 | H75 | 45.2° | 170.8° |
| C5 | C14 | H80 | H79 | 120.0° | 119.9° |
| C5 | C14 | H80 | H81 | 120.0° | 120.0° |
| C5 | C14 | H79 | H81 | 120.0° | 120.0° |
| C15 | C5 | C7 | C6 | 126.9° | 136.9° |
| C15 | C5 | C7 | C8 | 52.8° | 43.1° |
| C5 | C15 | O16 | N19 | 176.5° | 179.8° |
| C5 | C15 | O16 | N17 | 175.1° | 180.0° |
| C5 | C15 | N19 | C18 | 173.5° | 180.0° |
| C15 | C5 | C4 | H76 | 52.8° | 69.7° |
| C15 | C5 | C4 | H75 | 66.0° | 50.4° |
| C15 | C5 | C14 | H80 | 71.8° | 179.6° |
| C15 | C5 | C14 | H79 | 48.2° | 59.7° |
| C15 | C5 | C14 | H81 | 168.2° | 60.4° |
| C6 | C7 | C8 | C9 | 0.7° | 0.0° |
| C6 | C7 | C8 | C11 | 179.1° | 180.0° |
| C7 | C6 | S10 | C9 | 2.8° | 0.0° |
| C7 | C6 | C2 | H71 | 126.0° | 103.1° |
| C7 | C6 | C2 | H72 | 114.1° | 136.5° |
| S10 | C6 | C7 | C8 | 2.5° | 0.0° |
| C6 | S10 | C9 | C8 | 2.4° | 0.1° |
| C6 | S10 | C9 | N12 | 169.9° | 179.9° |
| S10 | C6 | C2 | H71 | 48.6° | 76.9° |
| S10 | C6 | C2 | H72 | 71.3° | 43.5° |
| C7 | C8 | C9 | C11 | 179.7° | 180.0° |
| C7 | C8 | C9 | S10 | 1.5° | 0.1° |
| C7 | C8 | C9 | N12 | 170.2° | 179.9° |
| C7 | C8 | C11 | N13 | 5.1° | 96.2° |
| C8 | C9 | S10 | N12 | 172.3° | 179.9° |
| C9 | C8 | C11 | N13 | 174.6° | 83.8° |
| C8 | C9 | N12 | H78 | 170.8° | 0.1° |
| C8 | C9 | N12 | H77 | 69.2° | 180.0° |
| C11 | C8 | C9 | S10 | 178.8° | 180.0° |
| C11 | C8 | C9 | N12 | 9.6° | 0.1° |
| S10 | C9 | N12 | H78 | 0.0° | 179.9° |
| S10 | C9 | N12 | H77 | 120.0° | 0.1° |
| C9 | N12 | H78 | H77 | 120.0° | 179.9° |
| C15 | O16 | N17 | C18 | 0.5° | 0.2° |
| O16 | C15 | N19 | C18 | 2.7° | 0.2° |
| N19 | C15 | O16 | N17 | 1.5° | 0.2° |
| C15 | N19 | C18 | N17 | 3.1° | 0.1° |
| C15 | N19 | C18 | C20 | 170.1° | 180.0° |
| O16 | N17 | C18 | N19 | 2.3° | 0.0° |
| O16 | N17 | C18 | C20 | 171.2° | 179.8° |
| N17 | C18 | N19 | C20 | 173.3° | 179.9° |
| N17 | C18 | C20 | N21 | 4.3° | 0.2° |
| N17 | C18 | C20 | C25 | 176.5° | 179.6° |
| N19 | C18 | C20 | N21 | 177.1° | 180.0° |
| N19 | C18 | C20 | C25 | 10.7° | 0.3° |
| C18 | C20 | N21 | C25 | 172.1° | 179.8° |
| C18 | C20 | N21 | C22 | 166.5° | 179.7° |
| C18 | C20 | C25 | C24 | 166.7° | 179.7° |
| C18 | C20 | C25 | H83 | 13.3° | 0.2° |
| C20 | N21 | C22 | N23 | 2.0° | 0.1° |
| C20 | N21 | C22 | N26 | 177.4° | 180.0° |
| N21 | C20 | C25 | C24 | 5.0° | 0.0° |
| N21 | C20 | C25 | H83 | 175.0° | 180.0° |
| C25 | C20 | N21 | C22 | 5.7° | 0.1° |
| C20 | C25 | C24 | N23 | 0.5° | 0.1° |
| C20 | C25 | C24 | H83 | 180.0° | 180.0° |
| C20 | C25 | C24 | H82 | 179.5° | 180.0° |
| N21 | C22 | N23 | N26 | 179.3° | 179.9° |
| N21 | C22 | N23 | C24 | 2.1° | 0.1° |
| N21 | C22 | N26 | C27 | 172.1° | 24.3° |
| N21 | C22 | N26 | C29 | 17.0° | 104.1° |
| C22 | N23 | C24 | C25 | 2.8° | 0.1° |
| N23 | C22 | N26 | C27 | 7.3° | 155.6° |
| N23 | C22 | N26 | C29 | 162.4° | 76.1° |
| C22 | N23 | C24 | H82 | 177.2° | 180.0° |
| N26 | C22 | N23 | C24 | 178.5° | 180.0° |
| C22 | N26 | C27 | C29 | 156.1° | 126.5° |
| C22 | N26 | C27 | C28 | 120.9° | 140.1° |
| C22 | N26 | C29 | C31 | 161.4° | 168.3° |
| C22 | N26 | C29 | C32 | 84.0° | 47.5° |
| C22 | N26 | C27 | H85 | 118.6° | 20.4° |
| C22 | N26 | C27 | H84 | 0.4° | 100.0° |
| C22 | N26 | C29 | H88 | 37.2° | 70.8° |
| N23 | C24 | C25 | H82 | 180.0° | 179.9° |
| N23 | C24 | C25 | H83 | 179.5° | 179.9° |
| N26 | C27 | C28 | H85 | 120.5° | 119.8° |
| N26 | C27 | C28 | H84 | 120.5° | 120.0° |
| N26 | C27 | C28 | C30 | 19.9° | 78.6° |
| C27 | N26 | C29 | C31 | 43.6° | 41.8° |
| C27 | N26 | C29 | C32 | 71.0° | 79.0° |
| N26 | C27 | C28 | H87 | 141.6° | 160.8° |
| N26 | C27 | C28 | H86 | 101.8° | 41.9° |
| N26 | C27 | H85 | H84 | 118.5° | 120.5° |
| C27 | N26 | C29 | H88 | 167.7° | 162.6° |
| C29 | N26 | C27 | C28 | 83.0° | 93.4° |
| N26 | C29 | C31 | C32 | 112.7° | 120.8° |
| N26 | C29 | C31 | H88 | 125.4° | 120.8° |
| N26 | C29 | C32 | H88 | 122.6° | 118.4° |
| C29 | N26 | C27 | H85 | 37.5° | 146.9° |
| C29 | N26 | C27 | H84 | 156.5° | 26.5° |
| N26 | C29 | C31 | H91 | 60.7° | 79.2° |
| N26 | C29 | C31 | H92 | 178.1° | 162.4° |
| N26 | C29 | C32 | H95 | 180.0° | 173.5° |
| N26 | C29 | C32 | H94 | 60.0° | 53.5° |
| N26 | C29 | C32 | H93 | 60.0° | 66.5° |
| C27 | C28 | C30 | H87 | 121.7° | 120.7° |
| C27 | C28 | C30 | H86 | 121.7° | 120.5° |
| C27 | C28 | H87 | H86 | 114.3° | 118.8° |
| C28 | C27 | H85 | H84 | 118.5° | 120.3° |
| C27 | C28 | C30 | H89 | 104.2° | 178.5° |
| C27 | C28 | C30 | H90 | 137.9° | 59.8° |
| C30 | C28 | H87 | H86 | 114.3° | 118.8° |
| C30 | C28 | C27 | H85 | 100.6° | 161.6° |
| C30 | C28 | C27 | H84 | 140.4° | 41.3° |
| C28 | C30 | H89 | H90 | 116.5° | 118.7° |
| C31 | C29 | C32 | H88 | 121.8° | 118.4° |
| C29 | C31 | H91 | H92 | 121.8° | 118.5° |
| C31 | C29 | C32 | H95 | 64.4° | 63.3° |
| C31 | C29 | C32 | H94 | 175.6° | 176.7° |
| C31 | C29 | C32 | H93 | 55.6° | 56.7° |
| C32 | C29 | C31 | H91 | 52.1° | 41.6° |
| C32 | C29 | C31 | H92 | 69.2° | 76.8° |
| C29 | C32 | H95 | H94 | 120.0° | 120.0° |
| C29 | C32 | H95 | H93 | 120.0° | 120.0° |
| C29 | C32 | H94 | H93 | 120.0° | 120.0° |
| C33 | C34 | C35 | H98 | 120.6° | 120.1° |
| C33 | C34 | C35 | H99 | 120.6° | 120.0° |
| C33 | C34 | C35 | C36 | 150.8° | 180.0° |
| C34 | C33 | H97 | H96 | 117.2° | 120.0° |
| C33 | C34 | H98 | H99 | 118.0° | 120.0° |
| C33 | C34 | C35 | H101 | 88.4° | 59.9° |
| C33 | C34 | C35 | H100 | 29.9° | 60.0° |
| C34 | C35 | C36 | H101 | 120.9° | 120.0° |
| C34 | C35 | C36 | H100 | 120.9° | 120.1° |
| C34 | C35 | C36 | C37 | 167.9° | 180.0° |
| C35 | C34 | C33 | H97 | 68.1° | 59.9° |
| C35 | C34 | C33 | H96 | 50.1° | 60.0° |
| C35 | C34 | H98 | H99 | 118.1° | 120.0° |
| C34 | C35 | H101 | H100 | 117.2° | 120.0° |
| C34 | C35 | C36 | H102 | 71.5° | 60.0° |
| C34 | C35 | C36 | H103 | 47.3° | 60.0° |
| C35 | C36 | C37 | H102 | 120.6° | 120.0° |
| C35 | C36 | C37 | H103 | 120.6° | 120.0° |
| C35 | C36 | C37 | C38 | 160.4° | 180.0° |
| C36 | C35 | C34 | H98 | 30.1° | 60.0° |
| C36 | C35 | C34 | H99 | 88.6° | 60.0° |
| C36 | C35 | H101 | H100 | 117.2° | 120.0° |
| C35 | C36 | H102 | H103 | 118.1° | 120.0° |
| C35 | C36 | C37 | H105 | 39.1° | 60.0° |
| C35 | C36 | C37 | H104 | 78.4° | 60.0° |
| C36 | C37 | C38 | H105 | 121.3° | 120.0° |
| C36 | C37 | C38 | H104 | 121.3° | 120.0° |
| C36 | C37 | C38 | N39 | 29.1° | 180.0° |
| C36 | C37 | C38 | O42 | 152.0° | 0.0° |
| C37 | C36 | C35 | H101 | 47.1° | 59.9° |
| C37 | C36 | C35 | H100 | 71.2° | 60.0° |
| C37 | C36 | H102 | H103 | 118.2° | 120.0° |
| C36 | C37 | H105 | H104 | 116.0° | 120.0° |
| C37 | C38 | N39 | O42 | 178.8° | 180.0° |
| C37 | C38 | N39 | C40 | 170.5° | 180.0° |
| C38 | C37 | C36 | H102 | 79.1° | 60.0° |
| C38 | C37 | C36 | H103 | 39.8° | 60.0° |
| C38 | C37 | H105 | H104 | 116.0° | 120.0° |
| C37 | C38 | N39 | H106 | 9.5° | 0.1° |
| C38 | N39 | C40 | H106 | 180.0° | 179.9° |
| C38 | N39 | C40 | C41 | 120.9° | 155.0° |
| C38 | N39 | C40 | C43 | 113.0° | 84.9° |
| N39 | C38 | C37 | H105 | 92.1° | 60.0° |
| N39 | C38 | C37 | H104 | 150.4° | 60.0° |
| C38 | N39 | C40 | H107 | 5.7° | 35.1° |
| O42 | C38 | N39 | C40 | 8.4° | 0.1° |
| O42 | C38 | C37 | H105 | 86.7° | 120.0° |
| O42 | C38 | C37 | H104 | 30.7° | 120.0° |
| O42 | C38 | N39 | H106 | 171.6° | 179.9° |
| N39 | C40 | C41 | C43 | 127.6° | 120.0° |
| N39 | C40 | C41 | H107 | 115.9° | 120.0° |
| N39 | C40 | C43 | H107 | 119.4° | 120.0° |
| N39 | C40 | C41 | O47 | 55.8° | 38.8° |
| N39 | C40 | C41 | N48 | 131.6° | 141.2° |
| N39 | C40 | C43 | C44 | 52.5° | 174.4° |
| N39 | C40 | C43 | C45 | 67.9° | 65.6° |
| N39 | C40 | C43 | C46 | 171.3° | 54.4° |
| C41 | C40 | C43 | H107 | 116.6° | 119.9° |
| C40 | C41 | O47 | N48 | 172.4° | 180.0° |
| C41 | C40 | C43 | C44 | 176.5° | 54.4° |
| C41 | C40 | C43 | C45 | 56.1° | 174.4° |
| C41 | C40 | C43 | C46 | 64.7° | 65.6° |
| C40 | C41 | N48 | C49 | 177.0° | 175.9° |
| C40 | C41 | N48 | C52 | 6.3° | 4.0° |
| C41 | C40 | N39 | H106 | 59.1° | 25.1° |
| C43 | C40 | C41 | O47 | 71.8° | 81.3° |
| C43 | C40 | C41 | N48 | 100.9° | 98.7° |
| C40 | C43 | C44 | C45 | 120.8° | 120.0° |
| C40 | C43 | C44 | C46 | 120.5° | 120.0° |
| C40 | C43 | C45 | C46 | 121.1° | 120.0° |
| C40 | C43 | C44 | H109 | 180.0° | 64.8° |
| C40 | C43 | C44 | H108 | 60.0° | 175.2° |
| C40 | C43 | C44 | H110 | 60.0° | 55.2° |
| C40 | C43 | C45 | H112 | 180.0° | 59.9° |
| C40 | C43 | C45 | H113 | 60.0° | 180.0° |
| C40 | C43 | C45 | H111 | 60.0° | 60.1° |
| C40 | C43 | C46 | H115 | 180.0° | 60.0° |
| C40 | C43 | C46 | H114 | 60.0° | 180.0° |
| C40 | C43 | C46 | H116 | 60.0° | 60.0° |
| C43 | C40 | N39 | H106 | 67.0° | 94.9° |
| O47 | C41 | N48 | C49 | 10.5° | 4.1° |
| O47 | C41 | N48 | C52 | 166.2° | 176.0° |
| O47 | C41 | C40 | H107 | 171.7° | 158.7° |
| C41 | N48 | C49 | C52 | 177.2° | 179.9° |
| C41 | N48 | C49 | C50 | 174.0° | 179.0° |
| C41 | N48 | C49 | C54 | 62.1° | 59.6° |
| C41 | N48 | C52 | C51 | 169.4° | 156.0° |
| N48 | C41 | C40 | H107 | 15.7° | 21.2° |
| C41 | N48 | C49 | H117 | 67.8° | 61.5° |
| C41 | N48 | C52 | H121 | 50.3° | 37.1° |
| C41 | N48 | C52 | H122 | 71.5° | 85.2° |
| C44 | C43 | C45 | C46 | 117.3° | 120.0° |
| C44 | C43 | C40 | H107 | 66.9° | 65.6° |
| C43 | C44 | H109 | H108 | 120.0° | 120.0° |
| C43 | C44 | H109 | H110 | 120.0° | 120.0° |
| C43 | C44 | H108 | H110 | 120.0° | 120.0° |
| C44 | C43 | C45 | H112 | 58.4° | 179.9° |
| C44 | C43 | C45 | H113 | 61.6° | 60.0° |
| C44 | C43 | C45 | H111 | 178.4° | 60.0° |
| C44 | C43 | C46 | H115 | 59.0° | 60.0° |
| C44 | C43 | C46 | H114 | 179.0° | 60.0° |
| C44 | C43 | C46 | H116 | 61.0° | 180.0° |
| C45 | C43 | C40 | H107 | 172.7° | 54.4° |
| C45 | C43 | C44 | H109 | 59.2° | 55.2° |
| C45 | C43 | C44 | H108 | 179.2° | 64.8° |
| C45 | C43 | C44 | H110 | 60.8° | 175.1° |
| C43 | C45 | H112 | H113 | 120.0° | 120.0° |
| C43 | C45 | H112 | H111 | 120.0° | 120.0° |
| C43 | C45 | H113 | H111 | 120.0° | 119.9° |
| C45 | C43 | C46 | H115 | 59.3° | 180.0° |
| C45 | C43 | C46 | H114 | 60.7° | 60.0° |
| C45 | C43 | C46 | H116 | 179.3° | 60.0° |
| C46 | C43 | C40 | H107 | 51.9° | 174.4° |
| C46 | C43 | C44 | H109 | 59.5° | 175.2° |
| C46 | C43 | C44 | H108 | 60.5° | 55.2° |
| C46 | C43 | C44 | H110 | 179.5° | 64.8° |
| C46 | C43 | C45 | H112 | 58.9° | 60.0° |
| C46 | C43 | C45 | H113 | 178.9° | 60.0° |
| C46 | C43 | C45 | H111 | 61.1° | 180.0° |
| C43 | C46 | H115 | H114 | 120.0° | 120.0° |
| C43 | C46 | H115 | H116 | 120.0° | 120.0° |
| C43 | C46 | H114 | H116 | 120.0° | 120.0° |
| N48 | C49 | C50 | C54 | 124.5° | 119.4° |
| N48 | C49 | C50 | H117 | 118.8° | 119.6° |
| N48 | C49 | C54 | H117 | 130.3° | 121.2° |
| N48 | C49 | C50 | C51 | 19.2° | 22.2° |
| C49 | N48 | C52 | C51 | 13.8° | 24.2° |
| N48 | C49 | C54 | O55 | 45.2° | 0.8° |
| N48 | C49 | C54 | N56 | 137.7° | 179.3° |
| N48 | C49 | C50 | H118 | 100.4° | 140.6° |
| N48 | C49 | C50 | H119 | 138.8° | 96.2° |
| C49 | N48 | C52 | H121 | 133.0° | 143.0° |
| C49 | N48 | C52 | H122 | 105.3° | 94.7° |
| C52 | N48 | C49 | C50 | 3.2° | 1.1° |
| C52 | N48 | C49 | C54 | 115.1° | 120.5° |
| N48 | C52 | C51 | C50 | 24.7° | 37.0° |
| N48 | C52 | C51 | H121 | 119.1° | 118.8° |
| N48 | C52 | C51 | H122 | 119.2° | 118.9° |
| N48 | C52 | C51 | O53 | 90.0° | 155.1° |
| C52 | N48 | C49 | H117 | 115.0° | 118.4° |
| N48 | C52 | C51 | H120 | 142.6° | 81.0° |
| N48 | C52 | H121 | H122 | 122.5° | 122.4° |
| C50 | C49 | C54 | H117 | 116.8° | 121.0° |
| C49 | C50 | C51 | H118 | 119.6° | 118.4° |
| C49 | C50 | C51 | H119 | 119.6° | 118.4° |
| C49 | C50 | C51 | C52 | 27.6° | 35.5° |
| C49 | C50 | C51 | O53 | 93.7° | 153.6° |
| C50 | C49 | C54 | O55 | 67.6° | 118.5° |
| C50 | C49 | C54 | N56 | 109.4° | 61.5° |
| C49 | C50 | H118 | H119 | 121.1° | 123.2° |
| C49 | C50 | C51 | H120 | 145.5° | 82.6° |
| C54 | C49 | C50 | C51 | 143.7° | 97.2° |
| C49 | C54 | O55 | N56 | 176.8° | 180.0° |
| C49 | C54 | N56 | C57 | 155.8° | 180.0° |
| C54 | C49 | C50 | H118 | 24.1° | 21.2° |
| C54 | C49 | C50 | H119 | 96.7° | 144.4° |
| C49 | C54 | N56 | H124 | 24.2° | 0.1° |
| C50 | C51 | C52 | O53 | 114.8° | 118.1° |
| C50 | C51 | C52 | H120 | 117.9° | 118.1° |
| C50 | C51 | O53 | H120 | 119.6° | 123.9° |
| C51 | C50 | C49 | H117 | 99.6° | 141.8° |
| C51 | C50 | H118 | H119 | 121.1° | 123.2° |
| C50 | C51 | C52 | H121 | 143.8° | 155.9° |
| C50 | C51 | C52 | H122 | 94.4° | 81.9° |
| C50 | C51 | O53 | H123 | 180.0° | 179.9° |
| C52 | C51 | O53 | H120 | 126.3° | 123.9° |
| C52 | C51 | C50 | H118 | 92.0° | 153.9° |
| C52 | C51 | C50 | H119 | 147.2° | 82.9° |
| C51 | C52 | H121 | H122 | 122.5° | 122.2° |
| C52 | C51 | O53 | H123 | 66.0° | 67.7° |
| O53 | C51 | C50 | H118 | 146.7° | 88.0° |
| O53 | C51 | C50 | H119 | 26.0° | 35.2° |
| O53 | C51 | C52 | H121 | 29.1° | 86.1° |
| O53 | C51 | C52 | H122 | 150.8° | 36.2° |
| O55 | C54 | N56 | C57 | 21.1° | 0.0° |
| O55 | C54 | C49 | H117 | 175.6° | 120.4° |
| O55 | C54 | N56 | H124 | 158.9° | 180.0° |
| C54 | N56 | C57 | H124 | 180.0° | 179.9° |
| C54 | N56 | C57 | C58 | 43.8° | 180.0° |
| N56 | C54 | C49 | H117 | 7.4° | 59.5° |
| C54 | N56 | C57 | H125 | 77.7° | 60.1° |
| C54 | N56 | C57 | H126 | 165.3° | 60.0° |
| N56 | C57 | C58 | H125 | 121.5° | 120.0° |
| N56 | C57 | C58 | H126 | 121.5° | 120.0° |
| N56 | C57 | C58 | C59 | 30.8° | 90.0° |
| N56 | C57 | C58 | C63 | 162.9° | 90.3° |
| N56 | C57 | H125 | H126 | 115.1° | 120.0° |
| C57 | C58 | C59 | C63 | 166.4° | 179.7° |
| C57 | C58 | C59 | C60 | 163.2° | 180.0° |
| C57 | C58 | C63 | C62 | 163.8° | 179.8° |
| C58 | C57 | H125 | H126 | 115.1° | 120.0° |
| C57 | C58 | C59 | H127 | 16.8° | 0.0° |
| C57 | C58 | C63 | H130 | 16.2° | 0.0° |
| C58 | C57 | N56 | H124 | 136.2° | 0.0° |
| C58 | C59 | C60 | H127 | 180.0° | 180.0° |
| C58 | C59 | C60 | C61 | 0.7° | 0.0° |
| C59 | C58 | C63 | C62 | 2.7° | 0.5° |
| C59 | C58 | C57 | H125 | 152.4° | 150.0° |
| C59 | C58 | C57 | H126 | 90.7° | 30.0° |
| C58 | C59 | C60 | H128 | 179.3° | 179.9° |
| C59 | C58 | C63 | H130 | 177.2° | 179.7° |
| C63 | C58 | C59 | C60 | 3.2° | 0.3° |
| C58 | C63 | C62 | C61 | 1.5° | 0.5° |
| C58 | C63 | C62 | H130 | 180.0° | 179.8° |
| C63 | C58 | C57 | H125 | 41.4° | 29.7° |
| C63 | C58 | C57 | H126 | 75.5° | 149.8° |
| C63 | C58 | C59 | H127 | 176.8° | 179.7° |
| C58 | C63 | C62 | H129 | 178.5° | 179.7° |
| C59 | C60 | C61 | H128 | 180.0° | 179.9° |
| C59 | C60 | C61 | C62 | 4.9° | 0.1° |
| C59 | C60 | C61 | C64 | 172.8° | 180.0° |
| C60 | C61 | C62 | C64 | 177.7° | 180.0° |
| C60 | C61 | C62 | C63 | 5.4° | 0.2° |
| C60 | C61 | C64 | S65 | 31.1° | 48.4° |
| C60 | C61 | C64 | C68 | 148.8° | 131.9° |
| C61 | C60 | C59 | H127 | 179.3° | 180.0° |
| C60 | C61 | C62 | H129 | 174.7° | 180.0° |
| C61 | C62 | C63 | H129 | 180.0° | 179.8° |
| C62 | C61 | C64 | S65 | 151.2° | 131.6° |
| C62 | C61 | C64 | C68 | 28.9° | 48.1° |
| C62 | C61 | C60 | H128 | 175.0° | 179.9° |
| C61 | C62 | C63 | H130 | 178.5° | 179.7° |
| C64 | C61 | C62 | C63 | 172.3° | 179.8° |
| C61 | C64 | S65 | C68 | 179.9° | 179.7° |
| C61 | C64 | S65 | C66 | 179.6° | 180.0° |
| C61 | C64 | C68 | N67 | 179.4° | 180.0° |
| C61 | C64 | C68 | C69 | 3.3° | 0.0° |
| C64 | C61 | C60 | H128 | 7.2° | 0.1° |
| C64 | C61 | C62 | H129 | 7.7° | 0.0° |
| C64 | S65 | C66 | N67 | 0.1° | 0.3° |
| S65 | C64 | C68 | N67 | 0.5° | 0.2° |
| S65 | C64 | C68 | C69 | 176.8° | 179.7° |
| C64 | S65 | C66 | H131 | 179.9° | 179.9° |
| C68 | C64 | S65 | C66 | 0.3° | 0.3° |
| C64 | C68 | N67 | C66 | 0.6° | 0.0° |
| C64 | C68 | N67 | C69 | 177.5° | 180.0° |
| C64 | C68 | C69 | H134 | 177.1° | 94.0° |
| C64 | C68 | C69 | H133 | 57.2° | 146.0° |
| C64 | C68 | C69 | H132 | 62.8° | 26.0° |
| S65 | C66 | N67 | H131 | 180.0° | 179.8° |
| S65 | C66 | N67 | C68 | 0.4° | 0.2° |
| C66 | N67 | C68 | C69 | 176.9° | 180.0° |
| C68 | N67 | C66 | H131 | 179.6° | 180.0° |
| N67 | C68 | C69 | H134 | 0.0° | 86.0° |
| N67 | C68 | C69 | H133 | 120.0° | 34.0° |
| N67 | C68 | C69 | H132 | 120.0° | 154.1° |
| C68 | C69 | H134 | H133 | 120.0° | 120.0° |
| C68 | C69 | H134 | H132 | 120.0° | 120.0° |
| C68 | C69 | H133 | H132 | 120.0° | 120.0° |
| H76 | C4 | C3 | H74 | 61.5° | 70.4° |
| H76 | C4 | C3 | H73 | 179.6° | 49.8° |
| H75 | C4 | C3 | H74 | 57.3° | 169.5° |
| H75 | C4 | C3 | H73 | 61.6° | 70.3° |
| H82 | C24 | C25 | H83 | 0.5° | 0.0° |
| H87 | C28 | C27 | H85 | 21.1° | 41.0° |
| H87 | C28 | C27 | H84 | 97.9° | 79.3° |
| H87 | C28 | C30 | H89 | 134.0° | 57.8° |
| H87 | C28 | C30 | H90 | 16.2° | 60.9° |
| H86 | C28 | C27 | H85 | 137.7° | 77.9° |
| H86 | C28 | C27 | H84 | 18.6° | 161.9° |
| H86 | C28 | C30 | H89 | 17.5° | 61.0° |
| H86 | C28 | C30 | H90 | 100.4° | 179.7° |
| H80 | C14 | H79 | H81 | 120.0° | 120.1° |
| H71 | C2 | C3 | H74 | 80.9° | 170.4° |
| H71 | C2 | C3 | H73 | 38.1° | 50.1° |
| H72 | C2 | C3 | H74 | 39.1° | 49.9° |
| H72 | C2 | C3 | H73 | 158.0° | 70.3° |
| H88 | C29 | C31 | H91 | 174.0° | 160.0° |
| H88 | C29 | C31 | H92 | 52.7° | 41.6° |
| H88 | C29 | C32 | H95 | 57.4° | 55.1° |
| H88 | C29 | C32 | H94 | 62.6° | 64.8° |
| H88 | C29 | C32 | H93 | 177.4° | 175.1° |
| H95 | C32 | H94 | H93 | 120.0° | 120.0° |
| H97 | C33 | C34 | H98 | 171.3° | 180.0° |
| H97 | C33 | C34 | H99 | 52.5° | 60.0° |
| H96 | C33 | C34 | H98 | 70.5° | 60.0° |
| H96 | C33 | C34 | H99 | 170.7° | 180.0° |
| H98 | C34 | C35 | H101 | 151.0° | 180.0° |
| H98 | C34 | C35 | H100 | 90.8° | 60.1° |
| H99 | C34 | C35 | H101 | 32.3° | 60.0° |
| H99 | C34 | C35 | H100 | 150.5° | 180.0° |
| H101 | C35 | C36 | H102 | 167.7° | 180.0° |
| H101 | C35 | C36 | H103 | 73.6° | 60.0° |
| H100 | C35 | C36 | H102 | 49.4° | 60.1° |
| H100 | C35 | C36 | H103 | 168.2° | 180.0° |
| H102 | C36 | C37 | H105 | 159.7° | 179.9° |
| H102 | C36 | C37 | H104 | 42.2° | 60.0° |
| H103 | C36 | C37 | H105 | 81.5° | 60.0° |
| H103 | C36 | C37 | H104 | 161.0° | 180.0° |
| H107 | C40 | N39 | H106 | 174.3° | 145.0° |
| H109 | C44 | H108 | H110 | 120.0° | 119.9° |
| H112 | C45 | H113 | H111 | 120.0° | 120.0° |
| H115 | C46 | H114 | H116 | 120.0° | 119.9° |
| H117 | C49 | C50 | H118 | 140.8° | 99.8° |
| H117 | C49 | C50 | H119 | 20.0° | 23.4° |
| H118 | C50 | C51 | H120 | 25.9° | 35.8° |
| H119 | C50 | C51 | H120 | 94.9° | 159.0° |
| H120 | C51 | C52 | H121 | 98.2° | 37.8° |
| H120 | C51 | C52 | H122 | 23.5° | 160.0° |
| H120 | C51 | O53 | H123 | 60.4° | 56.2° |
| H125 | C57 | N56 | H124 | 102.3° | 120.0° |
| H126 | C57 | N56 | H124 | 14.7° | 119.9° |
| H127 | C59 | C60 | H128 | 0.7° | 0.1° |
| H129 | C62 | C63 | H130 | 1.5° | 0.1° |
| H134 | C69 | H133 | H132 | 120.0° | 119.9° |
