HJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C2 | sing | 1.37Å | 1.47Å | |
| N1 | C2 | sing | 1.36Å | 1.32Å | |
| N1 | C6 | sing | 1.37Å | 1.38Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | |
| N1' | C6 | sing | 1.38Å | 1.48Å | |
| N1' | C1' | sing | 1.46Å | 1.49Å | |
| C6 | C5 | doub | 1.37Å | 1.38Å | |
| N3 | C4 | sing | 1.34Å | 1.34Å | |
| C5 | C4 | sing | 1.41Å | 1.41Å | |
| C5 | N5 | sing | 1.41Å | 1.41Å | |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| C1' | C2' | sing | 1.53Å | 1.54Å | |
| C2' | O2' | sing | 1.43Å | 1.39Å | |
| C2' | C3' | sing | 1.53Å | 1.55Å | |
| O3' | C3' | sing | 1.43Å | 1.40Å | |
| C3' | C4' | sing | 1.53Å | 1.57Å | |
| C4' | O4' | sing | 1.43Å | 1.38Å | |
| C4' | C5' | sing | 1.53Å | 1.55Å | |
| C5' | O5' | sing | 1.43Å | 1.43Å | |
| O1P | PAN | doub | 1.48Å | 1.43Å | |
| O5' | PAN | sing | 1.61Å | 1.59Å | |
| O3P | PAN | sing | 1.61Å | 1.46Å | |
| PAN | O2P | sing | 1.61Å | 1.62Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C1' | H6 | sing | 1.09Å | 1.10Å | |
| C1' | H7 | sing | 1.09Å | 1.10Å | |
| C2' | H8 | sing | 1.09Å | 1.10Å | |
| C3' | H9 | sing | 1.09Å | 1.10Å | |
| C4' | H10 | sing | 1.09Å | 1.10Å | |
| C5' | H11 | sing | 1.09Å | 1.10Å | |
| C5' | H12 | sing | 1.09Å | 1.10Å | |
| N1' | H13 | sing | 0.97Å | 1.00Å | |
| O2' | H14 | sing | 0.97Å | 0.95Å | |
| O2P | H15 | sing | 0.97Å | 0.95Å | |
| O3' | H16 | sing | 0.97Å | 0.95Å | |
| O3P | H17 | sing | 0.97Å | 0.95Å | |
| O4' | H18 | sing | 0.97Å | 0.95Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C2 | N1 | 119.0° | 119.4° |
| N2 | C2 | N3 | 118.5° | 119.4° |
| C2 | N2 | H1 | 120.0° | 120.0° |
| C2 | N2 | H2 | 120.0° | 120.0° |
| C2 | N1 | C6 | 120.9° | 120.2° |
| N1 | C2 | N3 | 122.5° | 121.3° |
| C2 | N1 | H3 | 119.6° | 119.9° |
| N1 | C6 | N1' | 121.4° | 120.5° |
| N1 | C6 | C5 | 118.3° | 119.0° |
| C6 | N1 | H3 | 119.5° | 119.9° |
| C2 | N3 | C4 | 119.1° | 121.0° |
| C6 | N1' | C1' | 119.1° | 120.0° |
| N1' | C6 | C5 | 120.4° | 120.5° |
| C6 | N1' | H13 | 107.0° | 120.0° |
| N1' | C1' | C2' | 111.4° | 109.5° |
| N1' | C1' | H6 | 109.0° | 109.5° |
| N1' | C1' | H7 | 109.0° | 109.5° |
| C1' | N1' | H13 | 107.0° | 120.0° |
| C6 | C5 | C4 | 118.8° | 118.7° |
| C6 | C5 | N5 | 120.1° | 120.6° |
| N3 | C4 | C5 | 120.5° | 119.7° |
| N3 | C4 | O4 | 119.3° | 120.2° |
| C4 | C5 | N5 | 121.1° | 120.6° |
| C5 | C4 | O4 | 120.2° | 120.1° |
| C5 | N5 | H4 | 109.5° | 120.0° |
| C5 | N5 | H5 | 109.5° | 120.0° |
| C1' | C2' | O2' | 110.0° | 109.5° |
| C1' | C2' | C3' | 109.8° | 109.5° |
| C2' | C1' | H6 | 109.0° | 109.4° |
| C2' | C1' | H7 | 109.0° | 109.4° |
| C1' | C2' | H8 | 108.7° | 109.4° |
| O2' | C2' | C3' | 109.0° | 109.5° |
| O2' | C2' | H8 | 110.8° | 109.5° |
| C2' | O2' | H14 | 109.5° | 114.0° |
| C2' | C3' | O3' | 108.1° | 109.5° |
| C2' | C3' | C4' | 108.0° | 109.4° |
| C3' | C2' | H8 | 108.5° | 109.4° |
| C2' | C3' | H9 | 109.1° | 109.4° |
| O3' | C3' | C4' | 111.5° | 109.5° |
| O3' | C3' | H9 | 111.2° | 109.5° |
| C3' | O3' | H16 | 109.5° | 114.0° |
| C3' | C4' | O4' | 110.7° | 109.5° |
| C3' | C4' | C5' | 111.2° | 109.4° |
| C4' | C3' | H9 | 108.9° | 109.5° |
| C3' | C4' | H10 | 108.1° | 109.5° |
| O4' | C4' | C5' | 107.7° | 109.4° |
| O4' | C4' | H10 | 110.8° | 109.5° |
| C4' | O4' | H18 | 109.5° | 114.0° |
| C4' | C5' | O5' | 106.2° | 109.5° |
| C5' | C4' | H10 | 108.3° | 109.4° |
| C4' | C5' | H11 | 110.3° | 109.5° |
| C4' | C5' | H12 | 110.3° | 109.5° |
| C5' | O5' | PAN | 117.4° | 123.0° |
| O5' | C5' | H11 | 110.3° | 109.5° |
| O5' | C5' | H12 | 110.3° | 109.4° |
| O1P | PAN | O5' | 109.4° | 109.4° |
| O1P | PAN | O3P | 104.7° | 109.4° |
| O1P | PAN | O2P | 115.0° | 109.5° |
| O5' | PAN | O3P | 109.3° | 109.5° |
| O5' | PAN | O2P | 105.8° | 109.5° |
| O3P | PAN | O2P | 112.6° | 109.5° |
| PAN | O3P | H17 | 109.5° | 114.0° |
| PAN | O2P | H15 | 109.5° | 114.0° |
| H1 | N2 | H2 | 120.0° | 120.0° |
| H4 | N5 | H5 | 109.5° | 119.9° |
| H6 | C1' | H7 | 109.4° | 109.5° |
| H11 | C5' | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C2 | N1 | N3 | 178.1° | 179.6° |
| N2 | C2 | N1 | C6 | 180.0° | 179.6° |
| N2 | C2 | N3 | C4 | 179.8° | 179.7° |
| C2 | N2 | H1 | H2 | 180.0° | 180.0° |
| N2 | C2 | N1 | H3 | 0.0° | 0.3° |
| C2 | N1 | C6 | H3 | 180.0° | 180.0° |
| C2 | N1 | C6 | N1' | 179.4° | 179.9° |
| C2 | N1 | C6 | C5 | 0.8° | 0.1° |
| N1 | C2 | N3 | C4 | 1.7° | 0.0° |
| N1 | C2 | N2 | H1 | 178.2° | 179.7° |
| N1 | C2 | N2 | H2 | 1.8° | 0.3° |
| C6 | N1 | C2 | N3 | 1.9° | 0.0° |
| N1 | C6 | N1' | C5 | 179.8° | 179.8° |
| N1 | C6 | N1' | C1' | 35.1° | 0.2° |
| N1 | C6 | C5 | C4 | 0.5° | 0.1° |
| N1 | C6 | C5 | N5 | 179.7° | 180.0° |
| N1 | C6 | N1' | H13 | 86.3° | 179.9° |
| C2 | N3 | C4 | C5 | 0.3° | 0.0° |
| C2 | N3 | C4 | O4 | 179.5° | 180.0° |
| N3 | C2 | N2 | H1 | 0.0° | 0.1° |
| N3 | C2 | N2 | H2 | 180.0° | 180.0° |
| N3 | C2 | N1 | H3 | 178.1° | 180.0° |
| C6 | N1' | C1' | H13 | 121.4° | 179.9° |
| N1' | C6 | C5 | C4 | 179.3° | 180.0° |
| N1' | C6 | C5 | N5 | 0.5° | 0.1° |
| C6 | N1' | C1' | C2' | 171.4° | 180.0° |
| C6 | N1' | C1' | H6 | 51.1° | 60.1° |
| C6 | N1' | C1' | H7 | 68.3° | 60.0° |
| N1' | C6 | N1 | H3 | 0.6° | 0.1° |
| C1' | N1' | C6 | C5 | 144.7° | 180.0° |
| N1' | C1' | C2' | H6 | 120.3° | 120.0° |
| N1' | C1' | C2' | H7 | 120.3° | 120.0° |
| N1' | C1' | C2' | O2' | 177.9° | 60.0° |
| N1' | C1' | C2' | C3' | 62.1° | 180.0° |
| N1' | C1' | H6 | H7 | 119.1° | 120.1° |
| N1' | C1' | C2' | H8 | 56.5° | 60.0° |
| C6 | C5 | C4 | N3 | 0.8° | 0.1° |
| C6 | C5 | C4 | N5 | 179.7° | 179.9° |
| C6 | C5 | C4 | O4 | 179.4° | 179.9° |
| C6 | C5 | N5 | H4 | 180.0° | 179.9° |
| C6 | C5 | N5 | H5 | 60.0° | 0.1° |
| C5 | C6 | N1' | H13 | 93.9° | 0.1° |
| C5 | C6 | N1 | H3 | 179.2° | 179.9° |
| N3 | C4 | C5 | O4 | 179.8° | 180.0° |
| N3 | C4 | C5 | N5 | 179.5° | 180.0° |
| C4 | C5 | N5 | H4 | 0.3° | 0.0° |
| C4 | C5 | N5 | H5 | 119.7° | 180.0° |
| N5 | C5 | C4 | O4 | 0.3° | 0.0° |
| C5 | N5 | H4 | H5 | 120.0° | 180.0° |
| C1' | C2' | O2' | C3' | 120.5° | 120.0° |
| C1' | C2' | O2' | H8 | 120.2° | 120.0° |
| C1' | C2' | C3' | H8 | 118.7° | 119.9° |
| C1' | C2' | C3' | O3' | 71.6° | 60.0° |
| C1' | C2' | C3' | C4' | 167.6° | 180.0° |
| C2' | C1' | H6 | H7 | 119.1° | 119.9° |
| C1' | C2' | C3' | H9 | 49.4° | 60.1° |
| C2' | C1' | N1' | H13 | 67.2° | 0.0° |
| C1' | C2' | O2' | H14 | 180.0° | 60.0° |
| O2' | C2' | C3' | H8 | 120.7° | 120.0° |
| O2' | C2' | C3' | O3' | 167.8° | NaN° |
| O2' | C2' | C3' | C4' | 47.1° | 60.0° |
| O2' | C2' | C1' | H6 | 61.8° | 60.0° |
| O2' | C2' | C1' | H7 | 57.6° | 180.0° |
| O2' | C2' | C3' | H9 | 71.1° | 60.0° |
| C2' | C3' | O3' | C4' | 118.5° | 120.0° |
| C2' | C3' | O3' | H9 | 119.8° | 120.0° |
| C2' | C3' | C4' | H9 | 118.4° | 119.9° |
| C2' | C3' | C4' | O4' | 73.7° | 60.0° |
| C2' | C3' | C4' | C5' | 166.6° | 180.0° |
| C3' | C2' | C1' | H6 | 58.2° | 60.0° |
| C3' | C2' | C1' | H7 | 177.6° | 59.9° |
| C2' | C3' | C4' | H10 | 47.8° | 60.1° |
| C3' | C2' | O2' | H14 | 59.5° | 60.0° |
| C2' | C3' | O3' | H16 | 158.9° | 60.0° |
| O3' | C3' | C4' | H9 | 123.0° | 120.0° |
| O3' | C3' | C4' | O4' | 167.7° | 180.0° |
| O3' | C3' | C4' | C5' | 48.0° | 60.0° |
| O3' | C3' | C2' | H8 | 47.1° | 60.0° |
| O3' | C3' | C4' | H10 | 70.8° | 60.0° |
| C3' | C4' | O4' | C5' | 121.7° | 120.0° |
| C3' | C4' | O4' | H10 | 120.0° | 120.1° |
| C3' | C4' | C5' | H10 | 118.7° | 120.0° |
| C3' | C4' | C5' | O5' | 66.3° | 175.0° |
| C4' | C3' | C2' | H8 | 73.7° | 60.1° |
| C3' | C4' | C5' | H11 | 174.2° | 55.0° |
| C3' | C4' | C5' | H12 | 53.1° | 65.0° |
| C4' | C3' | O3' | H16 | 82.6° | 60.0° |
| C3' | C4' | O4' | H18 | 180.0° | 59.9° |
| O4' | C4' | C5' | H10 | 119.8° | 120.0° |
| O4' | C4' | C5' | O5' | 55.2° | 65.0° |
| O4' | C4' | C3' | H9 | 44.7° | 59.9° |
| O4' | C4' | C5' | H11 | 64.3° | 175.0° |
| O4' | C4' | C5' | H12 | 174.6° | 55.0° |
| C4' | C5' | O5' | H11 | 119.5° | 120.0° |
| C4' | C5' | O5' | H12 | 119.5° | 120.0° |
| C4' | C5' | O5' | PAN | 122.8° | 180.0° |
| C5' | C4' | C3' | H9 | 75.0° | 60.0° |
| C4' | C5' | H11 | H12 | 121.5° | 120.0° |
| C5' | C4' | O4' | H18 | 58.3° | 60.0° |
| C5' | O5' | PAN | O1P | 57.6° | 55.1° |
| C5' | O5' | PAN | O3P | 56.5° | 175.0° |
| C5' | O5' | PAN | O2P | 178.0° | 65.0° |
| O5' | C5' | C4' | H10 | 175.0° | 55.0° |
| O5' | C5' | H11 | H12 | 121.5° | 120.0° |
| O1P | PAN | O5' | O3P | 114.1° | 119.9° |
| O1P | PAN | O5' | O2P | 124.4° | 120.0° |
| O1P | PAN | O3P | O2P | 125.5° | 120.0° |
| O1P | PAN | O2P | H15 | 0.0° | 179.9° |
| O1P | PAN | O3P | H17 | 0.0° | 60.0° |
| O5' | PAN | O3P | O2P | 117.3° | 120.0° |
| PAN | O5' | C5' | H11 | 117.7° | 60.0° |
| PAN | O5' | C5' | H12 | 3.4° | 60.0° |
| O5' | PAN | O2P | H15 | 120.9° | 60.0° |
| O5' | PAN | O3P | H17 | 117.2° | 180.0° |
| O3P | PAN | O2P | H15 | 119.8° | 60.0° |
| O2P | PAN | O3P | H17 | 125.5° | 60.0° |
| H6 | C1' | C2' | H8 | 176.8° | 180.0° |
| H6 | C1' | N1' | H13 | 172.5° | 120.0° |
| H7 | C1' | C2' | H8 | 63.8° | 60.0° |
| H7 | C1' | N1' | H13 | 53.1° | 120.0° |
| H8 | C2' | C3' | H9 | 168.1° | 180.0° |
| H8 | C2' | O2' | H14 | 59.8° | 180.0° |
| H9 | C3' | C4' | H10 | 166.2° | 180.0° |
| H9 | C3' | O3' | H16 | 39.1° | 180.0° |
| H10 | C4' | C5' | H11 | 55.5° | 65.0° |
| H10 | C4' | C5' | H12 | 65.5° | 175.0° |
| H10 | C4' | O4' | H18 | 60.0° | 180.0° |
