PRD_000645
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.41Å | 1.48Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.46Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
| C75 | O77 | doub | 1.21Å | 1.24Å | |
| C32 | C75 | sing | 1.51Å | 1.54Å | |
| C75 | N76 | sing | 1.35Å | 1.35Å | |
| N76 | HN76 | sing | 0.97Å | 1.00Å | |
| N76 | HN7A | sing | 0.97Å | 1.00Å | |
| N31 | C32 | sing | 1.47Å | 1.49Å | |
| C78 | C32 | sing | 1.53Å | 1.55Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C79 | C78 | sing | 1.53Å | 1.54Å | |
| C78 | H78 | sing | 1.09Å | 1.10Å | |
| C78 | H78A | sing | 1.09Å | 1.10Å | |
| C85 | C79 | sing | 1.53Å | 1.53Å | |
| C79 | H79 | sing | 1.09Å | 1.10Å | |
| C79 | H79A | sing | 1.09Å | 1.10Å | |
| N77 | C85 | sing | 1.47Å | 1.45Å | |
| C85 | H85 | sing | 1.09Å | 1.10Å | |
| C85 | H85A | sing | 1.09Å | 1.10Å | |
| C86 | N77 | sing | 1.37Å | 1.34Å | |
| N77 | HN77 | sing | 0.97Å | 1.00Å | |
| N94 | C86 | doub | 1.30Å | 1.34Å | |
| C86 | N93 | sing | 1.37Å | 1.27Å | |
| N94 | HN94 | sing | 0.97Å | 1.00Å | |
| N93 | HN93 | sing | 0.97Å | 1.00Å | |
| N93 | HN9A | sing | 0.97Å | 1.00Å | |
| C30 | N31 | sing | 1.35Å | 1.35Å | |
| N31 | HN31 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.51Å | |
| C30 | O35 | doub | 1.21Å | 1.23Å | |
| N27 | C29 | sing | 1.47Å | 1.46Å | |
| C29 | C37 | sing | 1.53Å | 1.54Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.54Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C39 | N40 | sing | 1.47Å | 1.46Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| N40 | C41 | sing | 1.37Å | 1.34Å | |
| N40 | HN40 | sing | 0.97Å | 1.00Å | |
| N42 | C41 | doub | 1.30Å | 1.27Å | |
| C41 | N43 | sing | 1.38Å | 1.34Å | |
| N42 | HN42 | sing | 0.97Å | 1.00Å | |
| N43 | HN43 | sing | 0.97Å | 1.00Å | |
| N43 | HN4A | sing | 0.97Å | 1.00Å | |
| C26 | N27 | sing | 1.35Å | 1.33Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| O28 | C26 | doub | 1.21Å | 1.23Å | |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| N20 | C21 | sing | 1.47Å | 1.44Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C5' | N20 | sing | 1.35Å | 1.34Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| O5' | C5' | doub | 1.21Å | 1.24Å | |
| C5' | C4' | sing | 1.51Å | 1.51Å | |
| O4' | C4' | sing | 1.44Å | 1.45Å | |
| C4' | C3' | sing | 1.54Å | 1.55Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| O4' | C1' | sing | 1.44Å | 1.44Å | |
| N9 | C1' | sing | 1.47Å | 1.48Å | |
| C1' | C2' | sing | 1.54Å | 1.51Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C2' | O2' | sing | 1.43Å | 1.40Å | |
| C2' | C3' | sing | 1.54Å | 1.51Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.43Å | 1.45Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C4 | N9 | sing | 1.37Å | 1.34Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.34Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | C6 | sing | 1.33Å | 1.37Å | Aromatic |
| N6 | C6 | sing | 1.38Å | 1.37Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 118.0° | 118.2° |
| C6 | C5 | N7 | 135.4° | 134.7° |
| C5 | C6 | N1 | 117.3° | 118.5° |
| C5 | C6 | N6 | 119.2° | 120.7° |
| C4 | C5 | N7 | 106.6° | 107.2° |
| C5 | C4 | N9 | 105.4° | 106.0° |
| C5 | C4 | N3 | 118.9° | 119.1° |
| C5 | N7 | C8 | 108.1° | 109.4° |
| O77 | C75 | C32 | 118.4° | 120.1° |
| O77 | C75 | N76 | 120.1° | 120.0° |
| C32 | C75 | N76 | 121.5° | 119.9° |
| C75 | C32 | N31 | 116.1° | 109.4° |
| C75 | C32 | C78 | 115.9° | 109.5° |
| C75 | C32 | H32 | 100.4° | 109.5° |
| C75 | N76 | HN76 | 120.0° | 120.0° |
| C75 | N76 | HN7A | 120.0° | 120.1° |
| HN76 | N76 | HN7A | 120.0° | 119.9° |
| N31 | C32 | C78 | 112.8° | 109.4° |
| N31 | C32 | H32 | 104.5° | 109.4° |
| C32 | N31 | C30 | 131.3° | 119.9° |
| C32 | N31 | HN31 | 114.4° | 120.0° |
| C78 | C32 | H32 | 104.8° | 109.5° |
| C32 | C78 | C79 | 114.6° | 109.5° |
| C32 | C78 | H78 | 107.8° | 109.5° |
| C32 | C78 | H78A | 107.8° | 109.5° |
| C79 | C78 | H78 | 107.8° | 109.4° |
| C79 | C78 | H78A | 107.8° | 109.4° |
| C78 | C79 | C85 | 113.2° | 109.5° |
| C78 | C79 | H79 | 108.3° | 109.5° |
| C78 | C79 | H79A | 108.2° | 109.4° |
| H78 | C78 | H78A | 111.0° | 109.5° |
| C85 | C79 | H79 | 108.2° | 109.5° |
| C85 | C79 | H79A | 108.2° | 109.4° |
| C79 | C85 | N77 | 112.4° | 109.5° |
| C79 | C85 | H85 | 108.5° | 109.5° |
| C79 | C85 | H85A | 108.5° | 109.4° |
| H79 | C79 | H79A | 110.7° | 109.5° |
| N77 | C85 | H85 | 108.5° | 109.5° |
| N77 | C85 | H85A | 108.5° | 109.4° |
| C85 | N77 | C86 | 123.4° | 120.0° |
| C85 | N77 | HN77 | 118.3° | 120.0° |
| H85 | C85 | H85A | 110.4° | 109.5° |
| C86 | N77 | HN77 | 118.3° | 120.0° |
| N77 | C86 | N94 | 120.8° | 120.0° |
| N77 | C86 | N93 | 120.2° | 120.0° |
| N94 | C86 | N93 | 119.0° | 120.0° |
| C86 | N94 | HN94 | 112.0° | 120.0° |
| C86 | N93 | HN93 | 120.0° | 120.0° |
| C86 | N93 | HN9A | 120.0° | 120.0° |
| HN93 | N93 | HN9A | 120.0° | 120.0° |
| C30 | N31 | HN31 | 114.4° | 120.1° |
| N31 | C30 | C29 | 115.8° | 120.0° |
| N31 | C30 | O35 | 124.7° | 120.1° |
| C29 | C30 | O35 | 119.6° | 120.0° |
| C30 | C29 | N27 | 110.6° | 109.5° |
| C30 | C29 | C37 | 110.7° | 109.5° |
| C30 | C29 | H29 | 107.7° | 109.5° |
| N27 | C29 | C37 | 108.9° | 109.5° |
| N27 | C29 | H29 | 109.5° | 109.5° |
| C29 | N27 | C26 | 125.7° | 120.0° |
| C29 | N27 | HN27 | 117.1° | 120.0° |
| C37 | C29 | H29 | 109.4° | 109.5° |
| C29 | C37 | C38 | 115.5° | 109.5° |
| C29 | C37 | H37 | 107.5° | 109.4° |
| C29 | C37 | H37A | 107.5° | 109.5° |
| C38 | C37 | H37 | 107.5° | 109.5° |
| C38 | C37 | H37A | 107.5° | 109.4° |
| C37 | C38 | C39 | 113.2° | 109.5° |
| C37 | C38 | H38 | 108.2° | 109.5° |
| C37 | C38 | H38A | 108.3° | 109.5° |
| H37 | C37 | H37A | 111.3° | 109.5° |
| C39 | C38 | H38 | 108.2° | 109.5° |
| C39 | C38 | H38A | 108.2° | 109.4° |
| C38 | C39 | N40 | 115.5° | 109.5° |
| C38 | C39 | H39 | 107.5° | 109.5° |
| C38 | C39 | H39A | 107.5° | 109.5° |
| H38 | C38 | H38A | 110.7° | 109.5° |
| N40 | C39 | H39 | 107.5° | 109.4° |
| N40 | C39 | H39A | 107.5° | 109.5° |
| C39 | N40 | C41 | 123.0° | 120.0° |
| C39 | N40 | HN40 | 118.5° | 120.0° |
| H39 | C39 | H39A | 111.3° | 109.5° |
| C41 | N40 | HN40 | 118.5° | 120.1° |
| N40 | C41 | N42 | 120.2° | 120.0° |
| N40 | C41 | N43 | 120.0° | 120.0° |
| N42 | C41 | N43 | 119.8° | 120.0° |
| C41 | N42 | HN42 | 112.0° | 120.0° |
| C41 | N43 | HN43 | 120.0° | 120.0° |
| C41 | N43 | HN4A | 120.0° | 120.0° |
| HN43 | N43 | HN4A | 120.0° | 120.1° |
| C26 | N27 | HN27 | 117.1° | 120.0° |
| N27 | C26 | O28 | 125.0° | 120.0° |
| N27 | C26 | C25 | 116.9° | 120.0° |
| O28 | C26 | C25 | 118.1° | 120.0° |
| C26 | C25 | C24 | 109.6° | 109.5° |
| C26 | C25 | H25 | 109.4° | 109.5° |
| C26 | C25 | H25A | 109.4° | 109.5° |
| C24 | C25 | H25 | 109.4° | 109.5° |
| C24 | C25 | H25A | 109.4° | 109.5° |
| C25 | C24 | C23 | 111.8° | 109.5° |
| C25 | C24 | H24 | 108.7° | 109.5° |
| C25 | C24 | H24A | 108.7° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| C23 | C24 | H24 | 108.7° | 109.4° |
| C23 | C24 | H24A | 108.7° | 109.5° |
| C24 | C23 | C22 | 111.2° | 109.5° |
| C24 | C23 | H23 | 108.9° | 109.5° |
| C24 | C23 | H23A | 108.9° | 109.5° |
| H24 | C24 | H24A | 110.2° | 109.5° |
| C22 | C23 | H23 | 108.9° | 109.5° |
| C22 | C23 | H23A | 108.9° | 109.5° |
| C23 | C22 | C21 | 114.1° | 109.5° |
| C23 | C22 | H22 | 108.0° | 109.5° |
| C23 | C22 | H22A | 108.0° | 109.5° |
| H23 | C23 | H23A | 110.1° | 109.5° |
| C21 | C22 | H22 | 108.0° | 109.4° |
| C21 | C22 | H22A | 108.0° | 109.5° |
| C22 | C21 | N20 | 111.2° | 109.5° |
| C22 | C21 | H21 | 108.9° | 109.5° |
| C22 | C21 | H21A | 108.9° | 109.5° |
| H22 | C22 | H22A | 110.9° | 109.5° |
| N20 | C21 | H21 | 108.9° | 109.4° |
| N20 | C21 | H21A | 108.9° | 109.5° |
| C21 | N20 | C5' | 118.4° | 120.0° |
| C21 | N20 | HN20 | 120.8° | 120.0° |
| H21 | C21 | H21A | 110.0° | 109.5° |
| C5' | N20 | HN20 | 120.8° | 120.0° |
| N20 | C5' | O5' | 122.4° | 120.0° |
| N20 | C5' | C4' | 115.8° | 120.0° |
| O5' | C5' | C4' | 121.7° | 119.9° |
| C5' | C4' | O4' | 109.0° | 110.4° |
| C5' | C4' | C3' | 114.0° | 110.4° |
| C5' | C4' | H4' | 105.8° | 110.3° |
| O4' | C4' | C3' | 106.7° | 104.8° |
| O4' | C4' | H4' | 113.3° | 110.5° |
| C4' | O4' | C1' | 110.8° | 105.3° |
| C3' | C4' | H4' | 108.3° | 110.4° |
| C4' | C3' | C2' | 102.2° | 104.1° |
| C4' | C3' | O3' | 115.7° | 110.5° |
| C4' | C3' | H3' | 110.7° | 110.5° |
| O4' | C1' | N9 | 109.8° | 110.4° |
| O4' | C1' | C2' | 106.6° | 104.8° |
| O4' | C1' | H1' | 110.3° | 110.4° |
| N9 | C1' | C2' | 106.7° | 110.4° |
| N9 | C1' | H1' | 110.1° | 110.4° |
| C1' | N9 | C4 | 125.8° | 126.3° |
| C1' | N9 | C8 | 124.9° | 126.3° |
| C2' | C1' | H1' | 113.2° | 110.4° |
| C1' | C2' | O2' | 103.7° | 110.5° |
| C1' | C2' | C3' | 106.6° | 104.1° |
| C1' | C2' | H2' | 115.3° | 110.5° |
| O2' | C2' | C3' | 110.6° | 110.5° |
| O2' | C2' | H2' | 111.6° | 110.5° |
| C2' | O2' | HO2' | 109.5° | 114.0° |
| C3' | C2' | H2' | 108.9° | 110.6° |
| C2' | C3' | O3' | 110.6° | 110.5° |
| C2' | C3' | H3' | 115.8° | 110.5° |
| O3' | C3' | H3' | 102.3° | 110.6° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C4 | N9 | C8 | 109.3° | 107.4° |
| N9 | C4 | N3 | 135.6° | 134.9° |
| N9 | C8 | N7 | 110.6° | 110.0° |
| N9 | C8 | H8 | 124.7° | 125.0° |
| C4 | N3 | C2 | 120.4° | 120.7° |
| N7 | C8 | H8 | 124.7° | 125.0° |
| N3 | C2 | N1 | 124.6° | 122.5° |
| N3 | C2 | H2 | 117.7° | 118.8° |
| N1 | C2 | H2 | 117.7° | 118.7° |
| C2 | N1 | C6 | 120.8° | 121.2° |
| N1 | C6 | N6 | 123.6° | 120.8° |
| C6 | N6 | HN6 | 109.5° | 119.9° |
| C6 | N6 | HN6A | 109.5° | 120.0° |
| HN6 | N6 | HN6A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | N7 | 178.7° | 179.8° |
| C6 | C5 | C4 | N9 | 179.0° | 179.8° |
| C6 | C5 | C4 | N3 | 0.0° | 0.2° |
| C6 | C5 | N7 | C8 | 178.7° | 179.7° |
| C5 | C6 | N1 | C2 | 0.8° | 0.4° |
| C5 | C6 | N1 | N6 | 179.6° | 179.6° |
| C5 | C6 | N6 | HN6 | 179.6° | 179.6° |
| C5 | C6 | N6 | HN6A | 60.4° | 0.4° |
| C5 | C4 | N9 | C1' | 179.7° | 180.0° |
| C5 | C4 | N9 | N3 | 178.8° | 180.0° |
| C5 | C4 | N9 | C8 | 0.2° | 0.0° |
| C4 | C5 | N7 | C8 | 0.3° | 0.0° |
| C5 | C4 | N3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | N1 | 0.3° | 0.4° |
| C4 | C5 | C6 | N6 | 179.9° | 180.0° |
| N7 | C5 | C4 | N9 | 0.3° | 0.0° |
| C5 | N7 | C8 | N9 | 0.1° | 0.0° |
| N7 | C5 | C4 | N3 | 178.7° | 180.0° |
| C5 | N7 | C8 | H8 | 179.9° | 180.0° |
| N7 | C5 | C6 | N1 | 178.0° | 179.9° |
| N7 | C5 | C6 | N6 | 1.6° | 0.3° |
| O77 | C75 | C32 | N76 | 180.0° | 180.0° |
| O77 | C75 | N76 | HN76 | 0.0° | 0.0° |
| O77 | C75 | N76 | HN7A | 180.0° | 180.0° |
| O77 | C75 | C32 | N31 | 81.7° | 0.0° |
| O77 | C75 | C32 | C78 | 142.3° | 120.0° |
| O77 | C75 | C32 | H32 | 30.1° | 119.9° |
| C32 | C75 | N76 | HN76 | 180.0° | 180.0° |
| C32 | C75 | N76 | HN7A | 0.0° | 0.0° |
| C75 | C32 | N31 | C78 | 137.2° | 120.0° |
| C75 | C32 | N31 | H32 | 109.5° | 120.0° |
| C75 | C32 | C78 | H32 | 109.6° | 120.1° |
| C75 | C32 | C78 | C79 | 76.8° | 175.0° |
| C75 | C32 | C78 | H78 | 163.2° | 55.0° |
| C75 | C32 | C78 | H78A | 43.2° | 65.0° |
| C75 | C32 | N31 | C30 | 50.7° | 85.0° |
| C75 | C32 | N31 | HN31 | 129.3° | 95.0° |
| C75 | N76 | HN76 | HN7A | 180.0° | 180.0° |
| N76 | C75 | C32 | N31 | 98.3° | 180.0° |
| N76 | C75 | C32 | C78 | 37.7° | 60.0° |
| N76 | C75 | C32 | H32 | 149.8° | 60.0° |
| N31 | C32 | C78 | H32 | 113.1° | 119.9° |
| N31 | C32 | C78 | C79 | 60.6° | 65.0° |
| N31 | C32 | C78 | H78 | 59.5° | 175.0° |
| N31 | C32 | C78 | H78A | 179.4° | 55.0° |
| C32 | N31 | C30 | HN31 | 180.0° | 180.0° |
| C32 | N31 | C30 | C29 | 140.3° | 180.0° |
| C32 | N31 | C30 | O35 | 40.7° | 0.1° |
| C32 | C78 | C79 | H78 | 120.0° | 120.0° |
| C32 | C78 | C79 | H78A | 120.0° | 120.0° |
| C32 | C78 | H78 | H78A | 117.9° | 120.0° |
| C32 | C78 | C79 | C85 | 177.6° | 179.9° |
| C32 | C78 | C79 | H79 | 57.6° | 60.0° |
| C32 | C78 | C79 | H79A | 62.4° | 60.0° |
| C78 | C32 | N31 | C30 | 86.5° | 155.0° |
| C78 | C32 | N31 | HN31 | 93.4° | 25.0° |
| H32 | C32 | C78 | C79 | 173.6° | 54.9° |
| H32 | C32 | C78 | H78 | 53.6° | 65.1° |
| H32 | C32 | C78 | H78A | 66.4° | 174.9° |
| H32 | C32 | N31 | C30 | 160.2° | 35.0° |
| H32 | C32 | N31 | HN31 | 19.9° | 145.0° |
| C79 | C78 | H78 | H78A | 117.9° | 119.9° |
| C78 | C79 | C85 | H79 | 120.0° | 120.1° |
| C78 | C79 | C85 | H79A | 120.0° | 120.0° |
| C78 | C79 | H79 | H79A | 118.5° | 120.0° |
| C78 | C79 | C85 | N77 | 152.0° | 180.0° |
| C78 | C79 | C85 | H85 | 32.0° | 59.9° |
| C78 | C79 | C85 | H85A | 88.1° | 60.0° |
| H78 | C78 | C79 | C85 | 62.4° | 59.9° |
| H78 | C78 | C79 | H79 | 177.6° | 180.0° |
| H78 | C78 | C79 | H79A | 57.6° | 60.1° |
| H78A | C78 | C79 | C85 | 57.6° | 60.0° |
| H78A | C78 | C79 | H79 | 62.4° | 60.0° |
| H78A | C78 | C79 | H79A | 177.6° | 180.0° |
| C85 | C79 | H79 | H79A | 118.5° | 120.0° |
| C79 | C85 | N77 | H85 | 120.0° | 120.1° |
| C79 | C85 | N77 | H85A | 120.0° | 119.9° |
| C79 | C85 | H85 | H85A | 118.8° | 120.0° |
| C79 | C85 | N77 | C86 | 140.3° | 180.0° |
| C79 | C85 | N77 | HN77 | 39.7° | 0.1° |
| H79 | C79 | C85 | N77 | 88.0° | 59.9° |
| H79 | C79 | C85 | H85 | 152.0° | NaN° |
| H79 | C79 | C85 | H85A | 32.0° | 60.0° |
| H79A | C79 | C85 | N77 | 32.0° | 60.1° |
| H79A | C79 | C85 | H85 | 88.0° | 60.0° |
| H79A | C79 | C85 | H85A | 152.0° | 180.0° |
| N77 | C85 | H85 | H85A | 118.8° | 119.9° |
| C85 | N77 | C86 | HN77 | 180.0° | 179.9° |
| C85 | N77 | C86 | N94 | 125.2° | 0.0° |
| C85 | N77 | C86 | N93 | 55.8° | 179.9° |
| H85 | C85 | N77 | C86 | 20.3° | 59.9° |
| H85 | C85 | N77 | HN77 | 159.7° | 120.0° |
| H85A | C85 | N77 | C86 | 99.7° | 60.0° |
| H85A | C85 | N77 | HN77 | 80.3° | 120.1° |
| N77 | C86 | N94 | N93 | 179.0° | 180.0° |
| N77 | C86 | N94 | HN94 | 179.0° | 180.0° |
| N77 | C86 | N93 | HN93 | 179.0° | 0.1° |
| N77 | C86 | N93 | HN9A | 1.0° | 180.0° |
| HN77 | N77 | C86 | N94 | 54.8° | 179.9° |
| HN77 | N77 | C86 | N93 | 124.2° | 0.0° |
| N94 | C86 | N93 | HN93 | 0.0° | 180.0° |
| N94 | C86 | N93 | HN9A | 180.0° | 0.0° |
| N93 | C86 | N94 | HN94 | 0.0° | 0.0° |
| C86 | N93 | HN93 | HN9A | 180.0° | 179.9° |
| N31 | C30 | C29 | O35 | 179.0° | 179.9° |
| N31 | C30 | C29 | N27 | 33.1° | 180.0° |
| N31 | C30 | C29 | C37 | 87.8° | 60.0° |
| N31 | C30 | C29 | H29 | 152.7° | 60.0° |
| HN31 | N31 | C30 | C29 | 39.7° | 0.0° |
| HN31 | N31 | C30 | O35 | 139.2° | 180.0° |
| C30 | C29 | N27 | C37 | 121.9° | 120.0° |
| C30 | C29 | N27 | H29 | 118.5° | 120.0° |
| C30 | C29 | C37 | H29 | 118.5° | 120.0° |
| C30 | C29 | C37 | C38 | 65.3° | 175.0° |
| C30 | C29 | C37 | H37 | 54.7° | 55.0° |
| C30 | C29 | C37 | H37A | 174.7° | 65.0° |
| C30 | C29 | N27 | C26 | 78.7° | 155.0° |
| C30 | C29 | N27 | HN27 | 101.3° | 25.1° |
| O35 | C30 | C29 | N27 | 145.9° | 0.0° |
| O35 | C30 | C29 | C37 | 93.3° | 120.0° |
| O35 | C30 | C29 | H29 | 26.3° | 120.0° |
| N27 | C29 | C37 | H29 | 119.7° | 120.0° |
| N27 | C29 | C37 | C38 | 172.9° | 65.0° |
| N27 | C29 | C37 | H37 | 67.1° | 175.0° |
| N27 | C29 | C37 | H37A | 52.9° | 55.0° |
| C29 | N27 | C26 | HN27 | 180.0° | 179.9° |
| C29 | N27 | C26 | O28 | 2.4° | 0.0° |
| C29 | N27 | C26 | C25 | 178.3° | 180.0° |
| C29 | C37 | C38 | H37 | 120.0° | 120.0° |
| C29 | C37 | C38 | H37A | 120.0° | 120.0° |
| C29 | C37 | H37 | H37A | 117.6° | 120.0° |
| C29 | C37 | C38 | C39 | 103.5° | 180.0° |
| C29 | C37 | C38 | H38 | 136.5° | 60.0° |
| C29 | C37 | C38 | H38A | 16.5° | 60.0° |
| C37 | C29 | N27 | C26 | 159.4° | 85.0° |
| C37 | C29 | N27 | HN27 | 20.5° | 95.0° |
| H29 | C29 | C37 | C38 | 53.2° | 55.0° |
| H29 | C29 | C37 | H37 | 173.2° | 65.0° |
| H29 | C29 | C37 | H37A | 66.8° | 175.0° |
| H29 | C29 | N27 | C26 | 39.8° | 35.0° |
| H29 | C29 | N27 | HN27 | 140.1° | 145.1° |
| C38 | C37 | H37 | H37A | 117.5° | 119.9° |
| C37 | C38 | C39 | H38 | 120.0° | 120.0° |
| C37 | C38 | C39 | H38A | 120.0° | 120.0° |
| C37 | C38 | H38 | H38A | 118.5° | 120.0° |
| C37 | C38 | C39 | N40 | 90.7° | 180.0° |
| C37 | C38 | C39 | H39 | 149.2° | 60.0° |
| C37 | C38 | C39 | H39A | 29.3° | 60.0° |
| H37 | C37 | C38 | C39 | 16.5° | 60.0° |
| H37 | C37 | C38 | H38 | 103.5° | 180.0° |
| H37 | C37 | C38 | H38A | 136.5° | 60.0° |
| H37A | C37 | C38 | C39 | 136.5° | 60.0° |
| H37A | C37 | C38 | H38 | 16.5° | 60.0° |
| H37A | C37 | C38 | H38A | 103.5° | 179.9° |
| C39 | C38 | H38 | H38A | 118.5° | 120.0° |
| C38 | C39 | N40 | H39 | 120.0° | 120.0° |
| C38 | C39 | N40 | H39A | 120.0° | 120.0° |
| C38 | C39 | H39 | H39A | 117.5° | 120.0° |
| C38 | C39 | N40 | C41 | 100.8° | 180.0° |
| C38 | C39 | N40 | HN40 | 79.2° | 0.1° |
| H38 | C38 | C39 | N40 | 29.3° | 60.0° |
| H38 | C38 | C39 | H39 | 90.8° | 179.9° |
| H38 | C38 | C39 | H39A | 149.3° | 60.0° |
| H38A | C38 | C39 | N40 | 149.2° | 60.0° |
| H38A | C38 | C39 | H39 | 29.2° | 60.0° |
| H38A | C38 | C39 | H39A | 90.8° | 180.0° |
| N40 | C39 | H39 | H39A | 117.5° | 120.0° |
| C39 | N40 | C41 | HN40 | 180.0° | 179.9° |
| C39 | N40 | C41 | N42 | 72.6° | 0.0° |
| C39 | N40 | C41 | N43 | 108.2° | 180.0° |
| H39 | C39 | N40 | C41 | 139.2° | 60.0° |
| H39 | C39 | N40 | HN40 | 40.8° | 120.0° |
| H39A | C39 | N40 | C41 | 19.2° | 60.0° |
| H39A | C39 | N40 | HN40 | 160.8° | 119.9° |
| N40 | C41 | N42 | N43 | 179.2° | 180.0° |
| N40 | C41 | N42 | HN42 | 179.2° | 180.0° |
| N40 | C41 | N43 | HN43 | 179.2° | 0.0° |
| N40 | C41 | N43 | HN4A | 0.8° | 179.9° |
| HN40 | N40 | C41 | N42 | 107.3° | 179.9° |
| HN40 | N40 | C41 | N43 | 71.9° | 0.0° |
| N42 | C41 | N43 | HN43 | 0.0° | 179.9° |
| N42 | C41 | N43 | HN4A | 180.0° | 0.0° |
| N43 | C41 | N42 | HN42 | 0.0° | 0.0° |
| C41 | N43 | HN43 | HN4A | 180.0° | 179.9° |
| N27 | C26 | O28 | C25 | 179.2° | 180.0° |
| N27 | C26 | C25 | C24 | 123.8° | 180.0° |
| N27 | C26 | C25 | H25 | 116.2° | 60.0° |
| N27 | C26 | C25 | H25A | 3.8° | 60.0° |
| HN27 | N27 | C26 | O28 | 177.5° | 179.9° |
| HN27 | N27 | C26 | C25 | 1.7° | 0.0° |
| O28 | C26 | C25 | C24 | 56.9° | 0.0° |
| O28 | C26 | C25 | H25 | 63.1° | 120.0° |
| O28 | C26 | C25 | H25A | 176.9° | 120.0° |
| C26 | C25 | C24 | H25 | 120.0° | 120.0° |
| C26 | C25 | C24 | H25A | 120.0° | 120.0° |
| C26 | C25 | H25 | H25A | 119.9° | 120.0° |
| C26 | C25 | C24 | C23 | 82.2° | 180.0° |
| C26 | C25 | C24 | H24 | 37.8° | 60.0° |
| C26 | C25 | C24 | H24A | 157.8° | 60.0° |
| C24 | C25 | H25 | H25A | 119.9° | 120.0° |
| C25 | C24 | C23 | H24 | 120.0° | 120.0° |
| C25 | C24 | C23 | H24A | 120.0° | 120.0° |
| C25 | C24 | H24 | H24A | 119.0° | 120.0° |
| C25 | C24 | C23 | C22 | 49.4° | 180.0° |
| C25 | C24 | C23 | H23 | 70.6° | 60.0° |
| C25 | C24 | C23 | H23A | 169.3° | 60.0° |
| H25 | C25 | C24 | C23 | 157.8° | 60.0° |
| H25 | C25 | C24 | H24 | 82.2° | 179.9° |
| H25 | C25 | C24 | H24A | 37.8° | 60.0° |
| H25A | C25 | C24 | C23 | 37.8° | 60.0° |
| H25A | C25 | C24 | H24 | 157.8° | 60.0° |
| H25A | C25 | C24 | H24A | 82.2° | 180.0° |
| C23 | C24 | H24 | H24A | 119.0° | 120.0° |
| C24 | C23 | C22 | H23 | 120.0° | 120.0° |
| C24 | C23 | C22 | H23A | 120.0° | 120.0° |
| C24 | C23 | H23 | H23A | 119.3° | 120.0° |
| C24 | C23 | C22 | C21 | 157.5° | 180.0° |
| C24 | C23 | C22 | H22 | 82.5° | 60.0° |
| C24 | C23 | C22 | H22A | 37.5° | 60.0° |
| H24 | C24 | C23 | C22 | 169.3° | 60.0° |
| H24 | C24 | C23 | H23 | 49.4° | 180.0° |
| H24 | C24 | C23 | H23A | 70.7° | 60.0° |
| H24A | C24 | C23 | C22 | 70.7° | 60.0° |
| H24A | C24 | C23 | H23 | 169.4° | 60.0° |
| H24A | C24 | C23 | H23A | 49.3° | 180.0° |
| C22 | C23 | H23 | H23A | 119.3° | 120.0° |
| C23 | C22 | C21 | H22 | 120.0° | 120.0° |
| C23 | C22 | C21 | H22A | 120.0° | 120.0° |
| C23 | C22 | H22 | H22A | 118.1° | 120.0° |
| C23 | C22 | C21 | N20 | 62.6° | 180.0° |
| C23 | C22 | C21 | H21 | 177.4° | 60.0° |
| C23 | C22 | C21 | H21A | 57.4° | 60.0° |
| H23 | C23 | C22 | C21 | 37.5° | 60.0° |
| H23 | C23 | C22 | H22 | 157.5° | 180.0° |
| H23 | C23 | C22 | H22A | 82.5° | 60.0° |
| H23A | C23 | C22 | C21 | 82.5° | 60.0° |
| H23A | C23 | C22 | H22 | 37.5° | 60.0° |
| H23A | C23 | C22 | H22A | 157.5° | 180.0° |
| C21 | C22 | H22 | H22A | 118.1° | 120.0° |
| C22 | C21 | N20 | H21 | 120.0° | 120.0° |
| C22 | C21 | N20 | H21A | 120.0° | 120.0° |
| C22 | C21 | H21 | H21A | 119.3° | 120.0° |
| C22 | C21 | N20 | C5' | 90.7° | 180.0° |
| C22 | C21 | N20 | HN20 | 89.3° | 0.0° |
| H22 | C22 | C21 | N20 | 57.4° | 60.0° |
| H22 | C22 | C21 | H21 | 62.7° | 180.0° |
| H22 | C22 | C21 | H21A | 177.4° | 60.0° |
| H22A | C22 | C21 | N20 | 177.4° | 60.0° |
| H22A | C22 | C21 | H21 | 57.4° | 60.0° |
| H22A | C22 | C21 | H21A | 62.6° | 180.0° |
| N20 | C21 | H21 | H21A | 119.3° | 120.0° |
| C21 | N20 | C5' | HN20 | 180.0° | 180.0° |
| C21 | N20 | C5' | O5' | 3.2° | 0.0° |
| C21 | N20 | C5' | C4' | 175.7° | 180.0° |
| H21 | C21 | N20 | C5' | 29.4° | 60.0° |
| H21 | C21 | N20 | HN20 | 150.6° | 120.0° |
| H21A | C21 | N20 | C5' | 149.3° | 60.0° |
| H21A | C21 | N20 | HN20 | 30.7° | 120.0° |
| N20 | C5' | O5' | C4' | 178.9° | 180.0° |
| N20 | C5' | C4' | O4' | 119.9° | 179.6° |
| N20 | C5' | C4' | C3' | 121.1° | 65.0° |
| N20 | C5' | C4' | H4' | 2.3° | 57.3° |
| HN20 | N20 | C5' | O5' | 176.8° | 180.0° |
| HN20 | N20 | C5' | C4' | 4.3° | 0.0° |
| O5' | C5' | C4' | O4' | 61.1° | 0.4° |
| O5' | C5' | C4' | C3' | 57.9° | 115.0° |
| O5' | C5' | C4' | H4' | 176.7° | 122.7° |
| C5' | C4' | O4' | C3' | 123.5° | 118.9° |
| C5' | C4' | O4' | H4' | 117.5° | 122.3° |
| C5' | C4' | C3' | H4' | 117.5° | 122.2° |
| C5' | C4' | O4' | C1' | 133.8° | 159.4° |
| C5' | C4' | C3' | C2' | 143.0° | 142.8° |
| C5' | C4' | C3' | O3' | 96.7° | 98.5° |
| C5' | C4' | C3' | H3' | 19.1° | 24.2° |
| O4' | C4' | C3' | H4' | 122.2° | 118.9° |
| C4' | O4' | C1' | N9 | 108.5° | 159.3° |
| C4' | O4' | C1' | C2' | 6.7° | 40.5° |
| C4' | O4' | C1' | H1' | 129.9° | 78.3° |
| O4' | C4' | C3' | C2' | 22.7° | 24.0° |
| O4' | C4' | C3' | O3' | 142.9° | 142.6° |
| O4' | C4' | C3' | H3' | 101.2° | 94.7° |
| C3' | C4' | O4' | C1' | 10.4° | 40.5° |
| C4' | C3' | C2' | C1' | 26.7° | 0.0° |
| C4' | C3' | C2' | O2' | 85.5° | 118.7° |
| C4' | C3' | C2' | O3' | 123.7° | 118.7° |
| C4' | C3' | C2' | H3' | 120.5° | 118.6° |
| C4' | C3' | C2' | H2' | 151.6° | 118.7° |
| C4' | C3' | O3' | H3' | 120.5° | 122.7° |
| C4' | C3' | O3' | HO3' | 180.0° | 61.4° |
| H4' | C4' | O4' | C1' | 108.6° | 78.4° |
| H4' | C4' | C3' | C2' | 99.5° | 95.0° |
| H4' | C4' | C3' | O3' | 20.7° | 23.7° |
| H4' | C4' | C3' | H3' | 136.6° | 146.4° |
| O4' | C1' | N9 | C2' | 115.1° | 115.4° |
| O4' | C1' | N9 | H1' | 121.6° | 122.3° |
| O4' | C1' | C2' | H1' | 121.4° | 118.8° |
| O4' | C1' | C2' | O2' | 95.2° | 142.6° |
| O4' | C1' | C2' | C3' | 21.6° | 24.0° |
| O4' | C1' | C2' | H2' | 142.5° | 94.8° |
| O4' | C1' | N9 | C4 | 154.2° | 156.5° |
| O4' | C1' | N9 | C8 | 25.7° | 23.5° |
| N9 | C1' | C2' | H1' | 121.3° | 122.3° |
| N9 | C1' | C2' | O2' | 147.5° | 98.5° |
| N9 | C1' | C2' | C3' | 95.7° | 142.8° |
| N9 | C1' | C2' | H2' | 25.2° | 24.0° |
| C1' | N9 | C4 | C8 | 180.0° | 180.0° |
| C1' | N9 | C4 | N3 | 1.5° | 0.0° |
| C1' | N9 | C8 | N7 | 179.9° | 180.0° |
| C1' | N9 | C8 | H8 | 0.1° | 0.0° |
| C1' | C2' | O2' | C3' | 114.0° | 114.7° |
| C1' | C2' | O2' | H2' | 124.7° | 122.6° |
| C1' | C2' | C3' | H2' | 125.0° | 118.7° |
| C1' | C2' | O2' | HO2' | 180.0° | 180.0° |
| C1' | C2' | C3' | O3' | 150.4° | 118.7° |
| C1' | C2' | C3' | H3' | 93.8° | 118.6° |
| C2' | C1' | N9 | C4 | 90.6° | 88.1° |
| C2' | C1' | N9 | C8 | 89.4° | 91.9° |
| H1' | C1' | C2' | O2' | 26.1° | 23.8° |
| H1' | C1' | C2' | C3' | 142.9° | 94.9° |
| H1' | C1' | C2' | H2' | 96.1° | 146.4° |
| H1' | C1' | N9 | C4 | 32.6° | 34.1° |
| H1' | C1' | N9 | C8 | 147.4° | 145.8° |
| O2' | C2' | C3' | H2' | 122.9° | 122.7° |
| O2' | C2' | C3' | O3' | 38.2° | 0.0° |
| O2' | C2' | C3' | H3' | 154.1° | 122.7° |
| C3' | C2' | O2' | HO2' | 66.0° | 65.4° |
| C2' | C3' | O3' | H3' | 124.0° | 122.7° |
| C2' | C3' | O3' | HO3' | 64.4° | 176.1° |
| H2' | C2' | O2' | HO2' | 55.3° | 57.4° |
| H2' | C2' | C3' | O3' | 84.7° | 122.7° |
| H2' | C2' | C3' | H3' | 31.2° | 0.0° |
| H3' | C3' | O3' | HO3' | 59.5° | 61.3° |
| C4 | N9 | C8 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | H8 | 179.9° | 180.0° |
| N9 | C4 | N3 | C2 | 178.9° | 179.9° |
| C8 | N9 | C4 | N3 | 178.6° | 180.0° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| C4 | N3 | C2 | N1 | 0.9° | 0.0° |
| C4 | N3 | C2 | H2 | 179.1° | 180.0° |
| N3 | C2 | N1 | H2 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 1.2° | 0.2° |
| C2 | N1 | C6 | N6 | 179.6° | 180.0° |
| H2 | C2 | N1 | C6 | 178.8° | 179.8° |
| N1 | C6 | N6 | HN6 | 0.0° | 0.0° |
| N1 | C6 | N6 | HN6A | 120.0° | 180.0° |
| C6 | N6 | HN6 | HN6A | 120.0° | 180.0° |
