IXN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | NHS | sing | 1.66Å | 1.60Å | |
| S | O1P | doub | 1.42Å | 1.44Å | |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.37Å | |
| N7 | C8 | doub | 1.30Å | 1.36Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| N9 | C1' | sing | 1.47Å | 1.49Å | |
| O9 | C21 | doub | 1.22Å | 1.23Å | |
| C1' | C2' | sing | 1.55Å | 1.51Å | |
| C1' | O4' | sing | 1.44Å | 1.43Å | |
| C1S | C2S | sing | 1.40Å | 1.40Å | Aromatic |
| C2' | C3' | sing | 1.55Å | 1.51Å | |
| O2' | C2' | sing | 1.43Å | 1.44Å | |
| C21 | C1S | sing | 1.48Å | 1.50Å | |
| C21 | NHS | sing | 1.35Å | 1.34Å | |
| O2P | S | doub | 1.42Å | 1.44Å | |
| C2S | C3S | doub | 1.39Å | 1.40Å | Aromatic |
| C2S | O2S | sing | 1.36Å | 1.37Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| N33 | C2 | sing | 1.40Å | 1.35Å | Aromatic |
| N34 | N33 | sing | 1.40Å | 1.39Å | Aromatic |
| N35 | N34 | doub | 1.29Å | 1.39Å | Aromatic |
| N35 | C36 | sing | 1.33Å | 1.36Å | Aromatic |
| C36 | C37 | doub | 1.35Å | 1.40Å | Aromatic |
| C37 | N33 | sing | 1.36Å | 1.34Å | Aromatic |
| C38 | C36 | sing | 1.51Å | 1.52Å | |
| C39 | C38 | sing | 1.53Å | 1.52Å | |
| C4' | C3' | sing | 1.54Å | 1.53Å | |
| C4' | C5' | sing | 1.53Å | 1.51Å | |
| O4' | C4' | sing | 1.44Å | 1.42Å | |
| C40 | C39 | sing | 1.53Å | 1.54Å | |
| C41 | C40 | sing | 1.53Å | 1.53Å | |
| C42 | C41 | sing | 1.53Å | 1.53Å | |
| C43 | C42 | sing | 1.53Å | 1.53Å | |
| C44 | C43 | sing | 1.53Å | 1.53Å | |
| C45 | C44 | sing | 1.53Å | 1.53Å | |
| C46 | C45 | sing | 1.53Å | 1.53Å | |
| C4S | C3S | sing | 1.38Å | 1.40Å | Aromatic |
| O5' | S | sing | 1.52Å | 1.54Å | |
| O5' | C5' | sing | 1.43Å | 1.44Å | |
| C5S | C4S | doub | 1.39Å | 1.40Å | Aromatic |
| C6S | C1S | doub | 1.40Å | 1.40Å | Aromatic |
| C6S | C5S | sing | 1.38Å | 1.39Å | Aromatic |
| C46 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| O2S | HO2S | sing | 0.97Å | 0.95Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C3S | H3S | sing | 1.08Å | 1.08Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C44 | H44A | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å | |
| C46 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H46A | sing | 1.09Å | 1.10Å | |
| C4S | H4S | sing | 1.08Å | 1.08Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'A | sing | 1.09Å | 1.10Å | |
| C5S | H5S | sing | 1.08Å | 1.08Å | |
| C6S | H6S | sing | 1.08Å | 1.08Å | |
| NHS | HNHS | sing | 0.97Å | 1.00Å | |
| C29 | H371 | sing | 1.09Å | 1.10Å | |
| C29 | H381 | sing | 1.09Å | 1.10Å | |
| C30 | H391 | sing | 1.09Å | 1.10Å | |
| C30 | H401 | sing | 1.09Å | 1.10Å | |
| C31 | H411 | sing | 1.09Å | 1.10Å | |
| C31 | H421 | sing | 1.09Å | 1.10Å | |
| C31 | H431 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NHS | S | O1P | 108.0° | 106.4° |
| S | NHS | C21 | 124.8° | 120.0° |
| NHS | S | O2P | 112.7° | 106.4° |
| NHS | S | O5' | 110.9° | 107.2° |
| S | NHS | HNHS | 117.6° | 120.0° |
| O1P | S | O2P | 110.1° | 123.2° |
| O1P | S | O5' | 108.3° | 106.4° |
| C6 | N1 | C2 | 122.6° | 121.2° |
| N1 | C6 | C5 | 118.1° | 118.5° |
| N1 | C6 | N6 | 119.9° | 120.7° |
| N1 | C2 | N3 | 120.0° | 122.3° |
| N1 | C2 | N33 | 119.2° | 118.9° |
| C2 | N3 | C4 | 119.8° | 120.6° |
| N3 | C2 | N33 | 120.8° | 118.9° |
| N3 | C4 | C5 | 121.1° | 119.1° |
| N3 | C4 | N9 | 130.8° | 134.9° |
| C5 | C4 | N9 | 108.1° | 106.0° |
| C4 | C5 | N7 | 107.1° | 107.2° |
| C4 | C5 | C6 | 118.5° | 118.2° |
| C4 | N9 | C8 | 108.3° | 107.4° |
| C4 | N9 | C1' | 122.8° | 126.3° |
| N7 | C5 | C6 | 134.5° | 134.6° |
| C5 | N7 | C8 | 107.6° | 109.4° |
| C5 | C6 | N6 | 121.9° | 120.7° |
| C6 | N6 | HN6 | 109.5° | 120.0° |
| C6 | N6 | HN6A | 109.5° | 120.0° |
| N7 | C8 | N9 | 108.9° | 110.0° |
| N7 | C8 | H8 | 125.5° | 125.0° |
| C8 | N9 | C1' | 128.8° | 126.3° |
| N9 | C8 | H8 | 125.6° | 125.0° |
| N9 | C1' | C2' | 110.9° | 110.6° |
| N9 | C1' | O4' | 110.2° | 110.6° |
| N9 | C1' | H1' | 107.4° | 110.5° |
| O9 | C21 | C1S | 119.4° | 120.0° |
| O9 | C21 | NHS | 123.9° | 120.0° |
| C2' | C1' | O4' | 107.4° | 103.5° |
| C1' | C2' | C3' | 101.5° | 102.1° |
| C1' | C2' | O2' | 108.6° | 110.9° |
| C2' | C1' | H1' | 110.1° | 110.6° |
| C1' | C2' | H2' | 115.7° | 110.9° |
| C1' | O4' | C4' | 109.1° | 107.0° |
| O4' | C1' | H1' | 110.9° | 110.8° |
| C2S | C1S | C21 | 121.2° | 120.2° |
| C1S | C2S | C3S | 120.8° | 119.7° |
| C1S | C2S | O2S | 120.9° | 120.1° |
| C2S | C1S | C6S | 119.4° | 119.6° |
| C3' | C2' | O2' | 111.3° | 110.9° |
| C2' | C3' | O3' | 112.9° | 110.5° |
| C2' | C3' | C4' | 101.4° | 104.2° |
| C3' | C2' | H2' | 113.1° | 110.9° |
| C2' | C3' | H3' | 112.8° | 110.5° |
| O2' | C2' | H2' | 106.6° | 110.8° |
| C2' | O2' | HO2' | 109.5° | 114.0° |
| C1S | C21 | NHS | 116.7° | 120.0° |
| C21 | C1S | C6S | 119.4° | 120.2° |
| C21 | NHS | HNHS | 117.6° | 119.9° |
| O2P | S | O5' | 106.8° | 106.4° |
| C3S | C2S | O2S | 118.4° | 120.2° |
| C2S | C3S | C4S | 119.6° | 120.1° |
| C2S | C3S | H3S | 120.2° | 120.0° |
| C2S | O2S | HO2S | 109.5° | 114.0° |
| O3' | C3' | C4' | 110.1° | 110.5° |
| O3' | C3' | H3' | 104.5° | 110.5° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C2 | N33 | N34 | 119.3° | 126.9° |
| C2 | N33 | C37 | 125.9° | 126.8° |
| N33 | N34 | N35 | 102.4° | 108.0° |
| N34 | N33 | C37 | 114.9° | 106.3° |
| N34 | N35 | C36 | 109.9° | 110.0° |
| N35 | C36 | C37 | 109.3° | 109.0° |
| N35 | C36 | C38 | 121.9° | 125.5° |
| C36 | C37 | N33 | 103.5° | 106.7° |
| C37 | C36 | C38 | 128.8° | 125.5° |
| C36 | C37 | H37 | 128.3° | 126.6° |
| N33 | C37 | H37 | 128.2° | 126.6° |
| C36 | C38 | C39 | 115.3° | 109.5° |
| C36 | C38 | H38 | 107.6° | 109.4° |
| C36 | C38 | H38A | 107.6° | 109.5° |
| C38 | C39 | C40 | 110.6° | 109.4° |
| C39 | C38 | H38 | 107.6° | 109.5° |
| C39 | C38 | H38A | 107.6° | 109.5° |
| C38 | C39 | H39 | 109.1° | 109.5° |
| C38 | C39 | H39A | 109.1° | 109.5° |
| C3' | C4' | C5' | 113.4° | 109.9° |
| C3' | C4' | O4' | 105.1° | 107.3° |
| C4' | C3' | H3' | 115.4° | 110.6° |
| C3' | C4' | H4' | 110.1° | 109.8° |
| C5' | C4' | O4' | 110.3° | 109.9° |
| C4' | C5' | O5' | 108.8° | 109.4° |
| C5' | C4' | H4' | 104.9° | 109.9° |
| C4' | C5' | H5' | 109.7° | 109.4° |
| C4' | C5' | H5'A | 109.7° | 109.5° |
| O4' | C4' | H4' | 113.3° | 110.0° |
| C39 | C40 | C41 | 113.6° | 109.5° |
| C40 | C39 | H39 | 109.1° | 109.5° |
| C40 | C39 | H39A | 109.1° | 109.4° |
| C39 | C40 | H40 | 108.1° | 109.5° |
| C39 | C40 | H40A | 108.1° | 109.5° |
| C40 | C41 | C42 | 112.9° | 109.5° |
| C41 | C40 | H40 | 108.1° | 109.5° |
| C41 | C40 | H40A | 108.1° | 109.5° |
| C40 | C41 | H41 | 108.3° | 109.4° |
| C40 | C41 | H41A | 108.3° | 109.5° |
| C41 | C42 | C43 | 110.4° | 109.5° |
| C42 | C41 | H41 | 108.4° | 109.5° |
| C42 | C41 | H41A | 108.4° | 109.5° |
| C41 | C42 | H42 | 109.2° | 109.4° |
| C41 | C42 | H42A | 109.2° | 109.5° |
| C42 | C43 | C44 | 112.8° | 109.5° |
| C43 | C42 | H42 | 109.2° | 109.5° |
| C43 | C42 | H42A | 109.2° | 109.5° |
| C42 | C43 | H43 | 108.3° | 109.4° |
| C42 | C43 | H43A | 108.4° | 109.5° |
| C43 | C44 | C45 | 112.3° | 109.5° |
| C44 | C43 | H43 | 108.4° | 109.5° |
| C44 | C43 | H43A | 108.3° | 109.5° |
| C43 | C44 | H44 | 108.5° | 109.4° |
| C43 | C44 | H44A | 108.5° | 109.5° |
| C44 | C45 | C46 | 112.7° | 109.5° |
| C45 | C44 | H44 | 108.6° | 109.5° |
| C45 | C44 | H44A | 108.5° | 109.5° |
| C44 | C45 | H45 | 108.4° | 109.4° |
| C44 | C45 | H45A | 108.4° | 109.5° |
| C45 | C46 | C29 | 103.6° | 109.5° |
| C46 | C45 | H45 | 108.4° | 109.5° |
| C46 | C45 | H45A | 108.4° | 109.5° |
| C45 | C46 | H46 | 111.5° | 109.4° |
| C45 | C46 | H46A | 111.5° | 109.5° |
| C3S | C4S | C5S | 119.5° | 120.4° |
| C4S | C3S | H3S | 120.2° | 119.9° |
| C3S | C4S | H4S | 120.3° | 119.8° |
| S | O5' | C5' | 116.7° | 113.9° |
| O5' | C5' | H5' | 109.7° | 109.5° |
| O5' | C5' | H5'A | 109.7° | 109.5° |
| C4S | C5S | C6S | 120.9° | 120.3° |
| C5S | C4S | H4S | 120.3° | 119.8° |
| C4S | C5S | H5S | 119.6° | 119.8° |
| C1S | C6S | C5S | 119.9° | 119.9° |
| C1S | C6S | H6S | 120.0° | 120.0° |
| C6S | C5S | H5S | 119.5° | 119.9° |
| C5S | C6S | H6S | 120.1° | 120.1° |
| C46 | C29 | C30 | 105.0° | 109.5° |
| C29 | C46 | H46 | 111.5° | 109.5° |
| C29 | C46 | H46A | 111.5° | 109.5° |
| C46 | C29 | H371 | 111.0° | 109.4° |
| C46 | C29 | H381 | 111.0° | 109.5° |
| C29 | C30 | C31 | 105.0° | 109.5° |
| C30 | C29 | H371 | 111.0° | 109.5° |
| C30 | C29 | H381 | 111.0° | 109.5° |
| C29 | C30 | H391 | 111.0° | 109.4° |
| C29 | C30 | H401 | 111.0° | 109.5° |
| C31 | C30 | H391 | 111.0° | 109.5° |
| C31 | C30 | H401 | 111.0° | 109.5° |
| C30 | C31 | H411 | 109.5° | 109.5° |
| C30 | C31 | H421 | 109.4° | 109.4° |
| C30 | C31 | H431 | 109.4° | 109.4° |
| HN6 | N6 | HN6A | 109.4° | 119.9° |
| H38 | C38 | H38A | 111.3° | 109.5° |
| H39 | C39 | H39A | 109.8° | 109.5° |
| H40 | C40 | H40A | 110.8° | 109.5° |
| H41 | C41 | H41A | 110.6° | 109.4° |
| H42 | C42 | H42A | 109.8° | 109.5° |
| H43 | C43 | H43A | 110.6° | 109.5° |
| H44 | C44 | H44A | 110.4° | 109.5° |
| H45 | C45 | H45A | 110.5° | 109.4° |
| H46 | C46 | H46A | 107.4° | 109.5° |
| H5' | C5' | H5'A | 109.3° | 109.5° |
| H371 | C29 | H381 | 107.9° | 109.4° |
| H391 | C30 | H401 | 107.9° | 109.5° |
| H411 | C31 | H421 | 109.5° | 109.5° |
| H411 | C31 | H431 | 109.5° | 109.5° |
| H421 | C31 | H431 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NHS | S | O1P | O2P | 123.4° | 122.9° |
| NHS | S | O1P | O5' | 120.1° | 114.1° |
| S | NHS | C21 | O9 | 3.1° | 0.0° |
| S | NHS | C21 | C1S | 176.5° | 180.0° |
| S | NHS | C21 | HNHS | 180.0° | 180.0° |
| NHS | S | O2P | O5' | 122.0° | 114.1° |
| NHS | S | O5' | C5' | 52.2° | 75.0° |
| O1P | S | NHS | C21 | 171.1° | 48.5° |
| O1P | S | O2P | O5' | 117.4° | 123.0° |
| O1P | S | O5' | C5' | 66.1° | 171.5° |
| O1P | S | NHS | HNHS | 8.9° | 131.4° |
| C6 | N1 | C2 | N3 | 0.9° | 0.1° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | N7 | 179.4° | 180.0° |
| N1 | C6 | C5 | N6 | 178.6° | 180.0° |
| C6 | N1 | C2 | N33 | 179.4° | 180.0° |
| N1 | C6 | N6 | HN6 | 0.0° | 0.0° |
| N1 | C6 | N6 | HN6A | 120.0° | 180.0° |
| N1 | C2 | N3 | N33 | 179.7° | 179.9° |
| N1 | C2 | N3 | C4 | 0.7° | 0.1° |
| C2 | N1 | C6 | C5 | 0.5° | 0.0° |
| C2 | N1 | C6 | N6 | 179.1° | 180.0° |
| N1 | C2 | N33 | N34 | 1.1° | 180.0° |
| N1 | C2 | N33 | C37 | 178.0° | 0.3° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| C2 | N3 | C4 | N9 | 179.8° | 180.0° |
| N3 | C2 | N33 | N34 | 178.6° | 0.0° |
| N3 | C2 | N33 | C37 | 2.3° | 179.7° |
| N3 | C4 | C5 | N9 | 180.0° | 180.0° |
| N3 | C4 | C5 | N7 | 179.7° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | N9 | C8 | 180.0° | 179.9° |
| N3 | C4 | N9 | C1' | 1.6° | 0.0° |
| C4 | N3 | C2 | N33 | 179.6° | 180.0° |
| C4 | C5 | N7 | C6 | 179.3° | 180.0° |
| C4 | C5 | C6 | N6 | 178.5° | 180.0° |
| C4 | C5 | N7 | C8 | 0.4° | 0.0° |
| C5 | C4 | N9 | C8 | 0.0° | 0.0° |
| C5 | C4 | N9 | C1' | 178.5° | 180.0° |
| N9 | C4 | C5 | N7 | 0.3° | 0.0° |
| N9 | C4 | C5 | C6 | 179.7° | 180.0° |
| C4 | N9 | C8 | N7 | 0.3° | 0.0° |
| C4 | N9 | C8 | C1' | 178.4° | 180.0° |
| C4 | N9 | C1' | C2' | 82.0° | 85.0° |
| C4 | N9 | C1' | O4' | 159.2° | 160.9° |
| C4 | N9 | C8 | H8 | 179.7° | 180.0° |
| C4 | N9 | C1' | H1' | 38.4° | 37.8° |
| N7 | C5 | C6 | N6 | 0.8° | 0.0° |
| C5 | N7 | C8 | N9 | 0.4° | 0.0° |
| C5 | N7 | C8 | H8 | 179.5° | 180.0° |
| C6 | C5 | N7 | C8 | 179.8° | 180.0° |
| C5 | C6 | N6 | HN6 | 178.6° | 180.0° |
| C5 | C6 | N6 | HN6A | 61.4° | 0.0° |
| C6 | N6 | HN6 | HN6A | 120.0° | 180.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | C1' | 178.6° | 180.0° |
| C8 | N9 | C1' | C2' | 99.8° | 95.1° |
| C8 | N9 | C1' | O4' | 18.9° | 19.0° |
| C8 | N9 | C1' | H1' | 139.8° | 142.1° |
| N9 | C1' | C2' | O4' | 120.4° | 118.5° |
| N9 | C1' | C2' | H1' | 118.7° | 122.8° |
| N9 | C1' | O4' | H1' | 118.8° | 122.9° |
| N9 | C1' | C2' | C3' | 93.8° | 155.6° |
| N9 | C1' | C2' | O2' | 148.8° | 86.3° |
| N9 | C1' | O4' | C4' | 116.9° | 158.6° |
| C1' | N9 | C8 | H8 | 1.4° | 0.1° |
| N9 | C1' | C2' | H2' | 29.1° | 37.3° |
| O9 | C21 | C1S | C2S | 174.2° | 0.0° |
| O9 | C21 | C1S | NHS | 179.6° | 180.0° |
| O9 | C21 | C1S | C6S | 5.4° | 179.7° |
| O9 | C21 | NHS | HNHS | 176.9° | 180.0° |
| C2' | C1' | O4' | H1' | 120.3° | 118.6° |
| C1' | C2' | C3' | O2' | 115.4° | 118.2° |
| C1' | C2' | C3' | H2' | 124.6° | 118.2° |
| C1' | C2' | O2' | H2' | 125.2° | 123.7° |
| C1' | C2' | C3' | O3' | 155.2° | 97.8° |
| C1' | C2' | C3' | C4' | 37.4° | 20.9° |
| C2' | C1' | O4' | C4' | 4.0° | 40.1° |
| C1' | C2' | O2' | HO2' | 180.0° | 180.0° |
| C1' | C2' | C3' | H3' | 86.6° | 139.6° |
| O4' | C1' | C2' | C3' | 26.7° | 37.0° |
| O4' | C1' | C2' | O2' | 90.8° | 155.2° |
| C1' | O4' | C4' | C3' | 20.6° | 26.5° |
| C1' | O4' | C4' | C5' | 143.1° | 145.9° |
| O4' | C1' | C2' | H2' | 149.5° | 81.2° |
| C1' | O4' | C4' | H4' | 99.7° | 93.0° |
| C2S | C1S | C21 | C6S | 179.6° | 179.7° |
| C2S | C1S | C21 | NHS | 5.4° | 180.0° |
| C1S | C2S | C3S | O2S | 179.4° | 180.0° |
| C1S | C2S | C3S | C4S | 0.7° | 0.0° |
| C2S | C1S | C6S | C5S | 0.5° | 0.6° |
| C1S | C2S | O2S | HO2S | 180.0° | 90.0° |
| C1S | C2S | C3S | H3S | 179.3° | 180.0° |
| C2S | C1S | C6S | H6S | 179.5° | 180.0° |
| C3' | C2' | O2' | H2' | 123.8° | 123.7° |
| C2' | C3' | O3' | C4' | 112.6° | 114.8° |
| C2' | C3' | O3' | H3' | 122.9° | 122.6° |
| C2' | C3' | C4' | H3' | 122.2° | 118.7° |
| C2' | C3' | C4' | C5' | 157.1° | 121.4° |
| C2' | C3' | C4' | O4' | 36.6° | 2.0° |
| C3' | C2' | C1' | H1' | 147.5° | 81.6° |
| C3' | C2' | O2' | HO2' | 69.0° | 67.3° |
| C2' | C3' | O3' | HO3' | 180.0° | 61.5° |
| C2' | C3' | C4' | H4' | 85.8° | 117.6° |
| O2' | C2' | C3' | O3' | 39.8° | 20.4° |
| O2' | C2' | C3' | C4' | 78.0° | 139.1° |
| O2' | C2' | C1' | H1' | 30.1° | 36.5° |
| O2' | C2' | C3' | H3' | 158.0° | 102.2° |
| C21 | C1S | C2S | C3S | 180.0° | 180.0° |
| C21 | C1S | C2S | O2S | 0.6° | 0.0° |
| C21 | C1S | C6S | C5S | 179.2° | 179.7° |
| C21 | C1S | C6S | H6S | 0.9° | 0.2° |
| C1S | C21 | NHS | HNHS | 3.5° | 0.0° |
| C21 | NHS | S | O2P | 67.1° | 178.5° |
| C21 | NHS | S | O5' | 52.6° | 65.0° |
| NHS | C21 | C1S | C6S | 175.0° | 0.2° |
| O2P | S | O5' | C5' | 175.3° | 38.5° |
| O2P | S | NHS | HNHS | 112.9° | 1.5° |
| C2S | C3S | C4S | H3S | 180.0° | 180.0° |
| C2S | C3S | C4S | C5S | 0.1° | 0.0° |
| C3S | C2S | C1S | C6S | 0.3° | 0.3° |
| C3S | C2S | O2S | HO2S | 0.6° | 90.0° |
| C2S | C3S | C4S | H4S | 179.9° | 180.0° |
| O2S | C2S | C3S | C4S | 179.9° | 180.0° |
| O2S | C2S | C1S | C6S | 179.8° | 179.7° |
| O2S | C2S | C3S | H3S | 0.1° | 0.0° |
| O3' | C3' | C4' | H3' | 118.0° | 122.6° |
| O3' | C3' | C4' | C5' | 83.2° | 119.9° |
| O3' | C3' | C4' | O4' | 156.3° | 120.7° |
| O3' | C3' | C2' | H2' | 80.2° | 144.0° |
| O3' | C3' | C4' | H4' | 34.0° | 1.1° |
| C2 | N33 | N34 | C37 | 179.2° | 179.7° |
| C2 | N33 | N34 | N35 | 179.6° | 180.0° |
| C2 | N33 | C37 | C36 | 179.5° | 179.9° |
| C2 | N33 | C37 | H37 | 0.5° | 0.3° |
| N33 | N34 | N35 | C36 | 0.3° | 0.0° |
| N34 | N33 | C37 | C36 | 0.3° | 0.4° |
| N34 | N33 | C37 | H37 | 179.7° | 180.0° |
| N34 | N35 | C36 | C37 | 0.1° | 0.2° |
| N35 | N34 | N33 | C37 | 0.4° | 0.2° |
| N34 | N35 | C36 | C38 | 178.9° | 180.0° |
| N35 | C36 | C37 | C38 | 178.7° | 179.8° |
| N35 | C36 | C37 | N33 | 0.1° | 0.4° |
| N35 | C36 | C38 | C39 | 140.1° | 55.0° |
| N35 | C36 | C37 | H37 | 179.9° | 180.0° |
| N35 | C36 | C38 | H38 | 20.1° | 65.0° |
| N35 | C36 | C38 | H38A | 99.9° | 174.9° |
| C36 | C37 | N33 | H37 | 180.0° | 179.6° |
| C37 | C36 | C38 | C39 | 41.4° | 125.3° |
| C37 | C36 | C38 | H38 | 161.4° | 114.7° |
| C37 | C36 | C38 | H38A | 78.6° | 5.3° |
| N33 | C37 | C36 | C38 | 178.5° | 179.8° |
| C36 | C38 | C39 | H38 | 120.0° | 120.0° |
| C36 | C38 | C39 | H38A | 120.0° | 120.0° |
| C36 | C38 | C39 | C40 | 166.8° | 180.0° |
| C38 | C36 | C37 | H37 | 1.5° | 0.2° |
| C36 | C38 | H38 | H38A | 117.6° | 120.0° |
| C36 | C38 | C39 | H39 | 73.2° | 60.0° |
| C36 | C38 | C39 | H39A | 46.8° | 60.0° |
| C38 | C39 | C40 | H39 | 120.0° | 120.0° |
| C38 | C39 | C40 | H39A | 120.0° | 119.9° |
| C38 | C39 | C40 | C41 | 77.4° | 180.0° |
| C39 | C38 | H38 | H38A | 117.6° | 120.0° |
| C38 | C39 | H39 | H39A | 119.5° | 120.0° |
| C38 | C39 | C40 | H40 | 42.6° | 60.0° |
| C38 | C39 | C40 | H40A | 162.5° | 60.0° |
| C3' | C4' | C5' | O4' | 117.5° | 117.9° |
| C3' | C4' | C5' | H4' | 120.2° | 121.0° |
| C3' | C4' | O4' | H4' | 120.2° | 119.5° |
| C3' | C4' | C5' | O5' | 170.0° | 175.0° |
| C4' | C3' | C2' | H2' | 162.0° | 97.3° |
| C4' | C3' | O3' | HO3' | 67.5° | 176.3° |
| C3' | C4' | C5' | H5' | 70.0° | 55.0° |
| C3' | C4' | C5' | H5'A | 50.0° | 65.0° |
| C5' | C4' | O4' | H4' | 117.2° | 121.1° |
| C4' | C5' | O5' | S | 168.3° | 180.0° |
| C4' | C5' | O5' | H5' | 120.0° | 119.9° |
| C4' | C5' | O5' | H5'A | 120.0° | 120.0° |
| C5' | C4' | C3' | H3' | 34.8° | 2.7° |
| C4' | C5' | H5' | H5'A | 120.3° | 120.0° |
| O4' | C4' | C5' | O5' | 52.5° | 67.2° |
| C4' | O4' | C1' | H1' | 124.3° | 78.5° |
| O4' | C4' | C3' | H3' | 85.7° | 116.7° |
| O4' | C4' | C5' | H5' | 172.4° | 172.8° |
| O4' | C4' | C5' | H5'A | 67.5° | 52.9° |
| C39 | C40 | C41 | H40 | 120.0° | 120.0° |
| C39 | C40 | C41 | H40A | 120.0° | 120.0° |
| C39 | C40 | C41 | C42 | 160.4° | 180.0° |
| C40 | C39 | C38 | H38 | 46.8° | 60.0° |
| C40 | C39 | C38 | H38A | 73.2° | 60.1° |
| C40 | C39 | H39 | H39A | 119.6° | 120.0° |
| C39 | C40 | H40 | H40A | 118.3° | 120.0° |
| C39 | C40 | C41 | H41 | 40.4° | 60.0° |
| C39 | C40 | C41 | H41A | 79.6° | 60.0° |
| C40 | C41 | C42 | H41 | 120.0° | 120.0° |
| C40 | C41 | C42 | H41A | 120.0° | 120.0° |
| C40 | C41 | C42 | C43 | 177.9° | NaN° |
| C41 | C40 | C39 | H39 | 162.6° | 60.0° |
| C41 | C40 | C39 | H39A | 42.6° | 60.0° |
| C41 | C40 | H40 | H40A | 118.3° | 120.0° |
| C40 | C41 | H41 | H41A | 118.6° | 120.0° |
| C40 | C41 | C42 | H42 | 62.1° | 60.0° |
| C40 | C41 | C42 | H42A | 57.9° | 60.0° |
| C41 | C42 | C43 | H42 | 120.0° | 120.0° |
| C41 | C42 | C43 | H42A | 120.0° | 120.0° |
| C41 | C42 | C43 | C44 | 171.4° | 180.0° |
| C42 | C41 | C40 | H40 | 79.6° | 60.0° |
| C42 | C41 | C40 | H40A | 40.3° | 60.0° |
| C42 | C41 | H41 | H41A | 118.6° | 120.0° |
| C41 | C42 | H42 | H42A | 119.6° | 120.0° |
| C41 | C42 | C43 | H43 | 68.6° | 60.0° |
| C41 | C42 | C43 | H43A | 51.4° | 60.0° |
| C42 | C43 | C44 | H43 | 120.0° | 120.0° |
| C42 | C43 | C44 | H43A | 120.0° | 120.0° |
| C42 | C43 | C44 | C45 | 117.4° | 180.0° |
| C43 | C42 | C41 | H41 | 57.9° | 60.0° |
| C43 | C42 | C41 | H41A | 62.2° | 60.0° |
| C43 | C42 | H42 | H42A | 119.7° | 120.0° |
| C42 | C43 | H43 | H43A | 118.6° | 120.0° |
| C42 | C43 | C44 | H44 | 2.7° | 60.0° |
| C42 | C43 | C44 | H44A | 122.7° | 60.0° |
| C43 | C44 | C45 | H44 | 120.0° | 120.0° |
| C43 | C44 | C45 | H44A | 120.0° | 120.0° |
| C43 | C44 | C45 | C46 | 88.6° | 180.0° |
| C44 | C43 | C42 | H42 | 51.4° | 60.0° |
| C44 | C43 | C42 | H42A | 68.7° | 60.0° |
| C44 | C43 | H43 | H43A | 118.6° | 120.0° |
| C43 | C44 | H44 | H44A | 118.8° | 120.0° |
| C43 | C44 | C45 | H45 | 31.4° | 60.0° |
| C43 | C44 | C45 | H45A | 151.4° | 59.9° |
| C44 | C45 | C46 | H45 | 120.0° | 120.0° |
| C44 | C45 | C46 | H45A | 120.0° | 120.0° |
| C44 | C45 | C46 | C29 | 128.6° | 180.0° |
| C45 | C44 | C43 | H43 | 122.7° | 60.0° |
| C45 | C44 | C43 | H43A | 2.6° | 60.0° |
| C45 | C44 | H44 | H44A | 118.9° | 120.0° |
| C44 | C45 | H45 | H45A | 118.7° | 120.0° |
| C44 | C45 | C46 | H46 | 8.6° | 60.0° |
| C44 | C45 | C46 | H46A | 111.4° | 60.0° |
| C45 | C46 | C29 | H46 | 120.0° | 120.0° |
| C45 | C46 | C29 | H46A | 120.0° | 120.0° |
| C45 | C46 | C29 | C30 | 170.4° | 180.0° |
| C46 | C45 | C44 | H44 | 151.4° | 60.0° |
| C46 | C45 | C44 | H44A | 31.4° | 60.0° |
| C46 | C45 | H45 | H45A | 118.7° | 120.0° |
| C45 | C46 | H46 | H46A | 122.4° | 120.0° |
| C45 | C46 | C29 | H371 | 50.4° | 60.0° |
| C45 | C46 | C29 | H381 | 69.6° | 59.9° |
| C3S | C4S | C5S | H4S | 180.0° | 180.0° |
| C3S | C4S | C5S | C6S | 0.7° | 0.3° |
| C3S | C4S | C5S | H5S | 179.3° | 180.0° |
| S | O5' | C5' | H5' | 71.7° | 60.0° |
| S | O5' | C5' | H5'A | 48.3° | 60.0° |
| O5' | S | NHS | HNHS | 127.4° | 115.0° |
| O5' | C5' | C4' | H4' | 69.8° | 54.0° |
| O5' | C5' | H5' | H5'A | 120.3° | 120.1° |
| C4S | C5S | C6S | C1S | 1.0° | 0.6° |
| C4S | C5S | C6S | H5S | 180.0° | 179.7° |
| C5S | C4S | C3S | H3S | 179.9° | 180.0° |
| C4S | C5S | C6S | H6S | 178.9° | 180.0° |
| C1S | C6S | C5S | H6S | 180.0° | 179.5° |
| C1S | C6S | C5S | H5S | 178.9° | 179.7° |
| C6S | C5S | C4S | H4S | 179.3° | 179.8° |
| C46 | C29 | C30 | H371 | 120.0° | 120.0° |
| C46 | C29 | C30 | H381 | 120.0° | 120.0° |
| C46 | C29 | C30 | C31 | 180.0° | 180.0° |
| C29 | C46 | C45 | H45 | 111.4° | 60.0° |
| C29 | C46 | C45 | H45A | 8.6° | 60.0° |
| C29 | C46 | H46 | H46A | 122.4° | 120.0° |
| C46 | C29 | H371 | H381 | 121.8° | 120.0° |
| C46 | C29 | C30 | H391 | 60.0° | 60.0° |
| C46 | C29 | C30 | H401 | 60.0° | 60.0° |
| C29 | C30 | C31 | H391 | 120.0° | 120.0° |
| C29 | C30 | C31 | H401 | 120.0° | 120.0° |
| C30 | C29 | C46 | H46 | 69.5° | 60.0° |
| C30 | C29 | C46 | H46A | 50.4° | 60.0° |
| C30 | C29 | H371 | H381 | 121.8° | 120.0° |
| C29 | C30 | H391 | H401 | 121.8° | 120.0° |
| C29 | C30 | C31 | H411 | 180.0° | 180.0° |
| C29 | C30 | C31 | H421 | 60.0° | 60.0° |
| C29 | C30 | C31 | H431 | 60.0° | 60.0° |
| C31 | C30 | C29 | H371 | 60.0° | 60.0° |
| C31 | C30 | C29 | H381 | 60.0° | 60.0° |
| C31 | C30 | H391 | H401 | 121.8° | 120.0° |
| C30 | C31 | H411 | H421 | 120.0° | 120.0° |
| C30 | C31 | H411 | H431 | 120.0° | 120.0° |
| C30 | C31 | H421 | H431 | 120.0° | 119.9° |
| H1' | C1' | C2' | H2' | 89.6° | 160.1° |
| H2' | C2' | O2' | HO2' | 54.8° | 56.3° |
| H2' | C2' | C3' | H3' | 38.0° | 21.4° |
| H3' | C3' | O3' | HO3' | 57.1° | 61.0° |
| H3' | C3' | C4' | H4' | 152.0° | 123.8° |
| H38 | C38 | C39 | H39 | 166.8° | 180.0° |
| H38 | C38 | C39 | H39A | 73.2° | 59.9° |
| H38A | C38 | C39 | H39 | 46.8° | 60.0° |
| H38A | C38 | C39 | H39A | 166.8° | NaN° |
| H39 | C39 | C40 | H40 | 77.4° | 180.0° |
| H39 | C39 | C40 | H40A | 42.6° | 60.0° |
| H39A | C39 | C40 | H40 | 162.6° | 60.0° |
| H39A | C39 | C40 | H40A | 77.5° | 179.9° |
| H3S | C3S | C4S | H4S | 0.1° | 0.0° |
| H4' | C4' | C5' | H5' | 50.2° | 66.0° |
| H4' | C4' | C5' | H5'A | 170.2° | 174.0° |
| H40 | C40 | C41 | H41 | 160.4° | 180.0° |
| H40 | C40 | C41 | H41A | 40.4° | 60.0° |
| H40A | C40 | C41 | H41 | 79.7° | 60.0° |
| H40A | C40 | C41 | H41A | 160.3° | 180.0° |
| H41 | C41 | C42 | H42 | 177.9° | 180.0° |
| H41 | C41 | C42 | H42A | 62.1° | 60.0° |
| H41A | C41 | C42 | H42 | 57.8° | 60.0° |
| H41A | C41 | C42 | H42A | 177.8° | 180.0° |
| H42 | C42 | C43 | H43 | 171.4° | 180.0° |
| H42 | C42 | C43 | H43A | 68.6° | 60.0° |
| H42A | C42 | C43 | H43 | 51.4° | 60.0° |
| H42A | C42 | C43 | H43A | 171.4° | 180.0° |
| H43 | C43 | C44 | H44 | 117.3° | 180.0° |
| H43 | C43 | C44 | H44A | 2.7° | 60.0° |
| H43A | C43 | C44 | H44 | 122.7° | 60.0° |
| H43A | C43 | C44 | H44A | 117.3° | 180.0° |
| H44 | C44 | C45 | H45 | 88.6° | 180.0° |
| H44 | C44 | C45 | H45A | 31.4° | 60.0° |
| H44A | C44 | C45 | H45 | 151.3° | 60.0° |
| H44A | C44 | C45 | H45A | 88.7° | 180.0° |
| H45 | C45 | C46 | H46 | 128.6° | 180.0° |
| H45 | C45 | C46 | H46A | 8.6° | 60.0° |
| H45A | C45 | C46 | H46 | 111.4° | 60.0° |
| H45A | C45 | C46 | H46A | 128.6° | 180.0° |
| H46 | C46 | C29 | H371 | 170.4° | 180.0° |
| H46 | C46 | C29 | H381 | 50.5° | 60.0° |
| H46A | C46 | C29 | H371 | 69.6° | 60.0° |
| H46A | C46 | C29 | H381 | 170.4° | 180.0° |
| H4S | C4S | C5S | H5S | 0.7° | 0.0° |
| H5S | C5S | C6S | H6S | 1.1° | 0.2° |
| H371 | C29 | C30 | H391 | 180.0° | 180.0° |
| H371 | C29 | C30 | H401 | 60.0° | 60.0° |
| H381 | C29 | C30 | H391 | 60.0° | 60.0° |
| H381 | C29 | C30 | H401 | 180.0° | 180.0° |
| H391 | C30 | C31 | H411 | 60.0° | 60.0° |
| H391 | C30 | C31 | H421 | 180.0° | 180.0° |
| H391 | C30 | C31 | H431 | 60.0° | 60.0° |
| H401 | C30 | C31 | H411 | 60.0° | 60.0° |
| H401 | C30 | C31 | H421 | 60.0° | 60.0° |
| H401 | C30 | C31 | H431 | 180.0° | 180.0° |
| H411 | C31 | H421 | H431 | 120.0° | 120.1° |
