J03
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O6 | sing | 1.43Å | 1.46Å | |
| O6 | C6 | sing | 1.35Å | 1.36Å | |
| N7 | C5 | sing | 1.36Å | 1.40Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.47Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.47Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| N9 | C1' | sing | 1.46Å | 1.52Å | |
| C2' | C1' | sing | 1.54Å | 1.54Å | |
| C2' | C3' | sing | 1.54Å | 1.53Å | |
| C2 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | N2 | sing | 1.38Å | 1.32Å | |
| C1' | O4' | sing | 1.44Å | 1.38Å | |
| C3' | O3' | sing | 1.43Å | 1.47Å | |
| C3' | C4' | sing | 1.54Å | 1.53Å | |
| O4' | C4' | sing | 1.44Å | 1.49Å | |
| C4' | C5' | sing | 1.53Å | 1.53Å | |
| C5' | O5' | sing | 1.43Å | 1.44Å | |
| O5' | H1 | sing | 0.97Å | 0.95Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C2' | H5 | sing | 1.09Å | 1.10Å | |
| C2' | H6 | sing | 1.09Å | 1.10Å | |
| C5' | H7 | sing | 1.09Å | 1.10Å | |
| C5' | H8 | sing | 1.09Å | 1.10Å | |
| C4' | H9 | sing | 1.09Å | 1.10Å | |
| C1' | H10 | sing | 1.09Å | 1.10Å | |
| C3' | H11 | sing | 1.09Å | 1.10Å | |
| O3' | H12 | sing | 0.97Å | 0.95Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O6 | C6 | 117.0° | 117.0° |
| O6 | C | H13 | 109.5° | 109.5° |
| O6 | C | H14 | 109.4° | 109.5° |
| O6 | C | H15 | 109.5° | 109.5° |
| O6 | C6 | C5 | 117.4° | 120.7° |
| O6 | C6 | N1 | 125.1° | 120.7° |
| C5 | N7 | C8 | 101.7° | 109.4° |
| N7 | C5 | C6 | 133.1° | 134.5° |
| N7 | C5 | C4 | 111.2° | 107.1° |
| N7 | C8 | N9 | 112.5° | 110.0° |
| N7 | C8 | H4 | 123.7° | 125.1° |
| C5 | C6 | N1 | 117.4° | 118.6° |
| C6 | C5 | C4 | 115.6° | 118.3° |
| C6 | N1 | C2 | 123.4° | 121.2° |
| C5 | C4 | N9 | 103.8° | 106.0° |
| C5 | C4 | N3 | 123.1° | 119.1° |
| C8 | N9 | C4 | 110.6° | 107.4° |
| C8 | N9 | C1' | 131.2° | 126.3° |
| N9 | C8 | H4 | 123.7° | 125.0° |
| N1 | C2 | N3 | 123.7° | 122.2° |
| N1 | C2 | N2 | 116.6° | 118.9° |
| N9 | C4 | N3 | 133.0° | 134.8° |
| C4 | N9 | C1' | 118.1° | 126.3° |
| C4 | N3 | C2 | 116.7° | 120.6° |
| N9 | C1' | C2' | 111.5° | 110.4° |
| N9 | C1' | O4' | 120.0° | 110.4° |
| N9 | C1' | H10 | 105.1° | 110.4° |
| C1' | C2' | C3' | 102.7° | 104.1° |
| C2' | C1' | O4' | 107.7° | 104.8° |
| C1' | C2' | H5 | 111.1° | 110.5° |
| C1' | C2' | H6 | 111.1° | 110.5° |
| C2' | C1' | H10 | 104.9° | 110.4° |
| C2' | C3' | O3' | 114.6° | 110.6° |
| C2' | C3' | C4' | 102.1° | 104.1° |
| C3' | C2' | H5 | 111.1° | 110.5° |
| C3' | C2' | H6 | 111.1° | 110.6° |
| C2' | C3' | H11 | 109.6° | 110.5° |
| N3 | C2 | N2 | 119.7° | 118.9° |
| C2 | N2 | H2 | 109.5° | 120.0° |
| C2 | N2 | H3 | 109.5° | 120.0° |
| C1' | O4' | C4' | 106.2° | 105.3° |
| O4' | C1' | H10 | 106.6° | 110.5° |
| O3' | C3' | C4' | 110.1° | 110.5° |
| O3' | C3' | H11 | 110.4° | 110.4° |
| C3' | O3' | H12 | 109.5° | 114.0° |
| C3' | C4' | O4' | 109.4° | 104.8° |
| C3' | C4' | C5' | 112.9° | 110.4° |
| C3' | C4' | H9 | 108.0° | 110.4° |
| C4' | C3' | H11 | 109.7° | 110.6° |
| O4' | C4' | C5' | 110.1° | 110.4° |
| O4' | C4' | H9 | 108.5° | 110.4° |
| C4' | C5' | O5' | 103.6° | 109.5° |
| C4' | C5' | H7 | 110.9° | 109.4° |
| C4' | C5' | H8 | 110.9° | 109.5° |
| C5' | C4' | H9 | 107.9° | 110.3° |
| C5' | O5' | H1 | 109.5° | 114.0° |
| O5' | C5' | H7 | 110.9° | 109.5° |
| O5' | C5' | H8 | 110.9° | 109.5° |
| H2 | N2 | H3 | 109.5° | 119.9° |
| H5 | C2' | H6 | 109.5° | 110.6° |
| H7 | C5' | H8 | 109.5° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O6 | C6 | C5 | 168.5° | 179.9° |
| C | O6 | C6 | N1 | 9.0° | 0.0° |
| O6 | C | H13 | H14 | 120.0° | 120.0° |
| O6 | C | H13 | H15 | 120.0° | 120.0° |
| O6 | C | H14 | H15 | 120.0° | 120.0° |
| O6 | C6 | C5 | N7 | 3.6° | 0.2° |
| O6 | C6 | C5 | N1 | 177.8° | 179.9° |
| O6 | C6 | C5 | C4 | 175.6° | 180.0° |
| O6 | C6 | N1 | C2 | 177.9° | 180.0° |
| C6 | O6 | C | H13 | 180.0° | 60.0° |
| C6 | O6 | C | H14 | 60.0° | 60.0° |
| C6 | O6 | C | H15 | 60.0° | 179.9° |
| N7 | C5 | C6 | C4 | 179.1° | 179.8° |
| N7 | C5 | C6 | N1 | 178.7° | 179.9° |
| C5 | N7 | C8 | N9 | 0.5° | 0.4° |
| N7 | C5 | C4 | N9 | 1.4° | 0.0° |
| N7 | C5 | C4 | N3 | 176.2° | 180.0° |
| C5 | N7 | C8 | H4 | 179.5° | 180.0° |
| C8 | N7 | C5 | C6 | 178.0° | 179.6° |
| C8 | N7 | C5 | C4 | 1.1° | 0.2° |
| N7 | C8 | N9 | H4 | 180.0° | 179.6° |
| N7 | C8 | N9 | C4 | 0.4° | 0.4° |
| N7 | C8 | N9 | C1' | 177.7° | 179.9° |
| C5 | C6 | N1 | C2 | 0.4° | 0.1° |
| C6 | C5 | C4 | N9 | 178.0° | 179.9° |
| C6 | C5 | C4 | N3 | 4.5° | 0.1° |
| N1 | C6 | C5 | C4 | 2.2° | 0.1° |
| C6 | N1 | C2 | N3 | 1.1° | 0.0° |
| C6 | N1 | C2 | N2 | 177.4° | 180.0° |
| C5 | C4 | N9 | C8 | 1.0° | 0.3° |
| C5 | C4 | N9 | N3 | 177.2° | 180.0° |
| C5 | C4 | N9 | C1' | 177.3° | 180.0° |
| C5 | C4 | N3 | C2 | 3.9° | 0.1° |
| C8 | N9 | C4 | C1' | 178.3° | 179.7° |
| C8 | N9 | C4 | N3 | 176.2° | 179.7° |
| C8 | N9 | C1' | C2' | 35.2° | 95.3° |
| C8 | N9 | C1' | O4' | 91.9° | 20.0° |
| C8 | N9 | C1' | H10 | 148.3° | 142.4° |
| N1 | C2 | N3 | C4 | 1.1° | 0.0° |
| N1 | C2 | N3 | N2 | 178.4° | 180.0° |
| N1 | C2 | N2 | H2 | 0.0° | 180.0° |
| N1 | C2 | N2 | H3 | 120.0° | 0.0° |
| C4 | N9 | C1' | C2' | 142.7° | 85.1° |
| N9 | C4 | N3 | C2 | 179.3° | 180.0° |
| C4 | N9 | C1' | O4' | 90.1° | 159.6° |
| C4 | N9 | C8 | H4 | 179.7° | 180.0° |
| C4 | N9 | C1' | H10 | 29.7° | 37.2° |
| N3 | C4 | N9 | C1' | 5.5° | 0.1° |
| C4 | N3 | C2 | N2 | 179.5° | 180.0° |
| N9 | C1' | C2' | O4' | 133.6° | 118.8° |
| N9 | C1' | C2' | H10 | 113.2° | 122.3° |
| N9 | C1' | C2' | C3' | 169.7° | 142.8° |
| N9 | C1' | O4' | H10 | 119.1° | 122.3° |
| N9 | C1' | O4' | C4' | 157.5° | 159.3° |
| C1' | N9 | C8 | H4 | 2.3° | 0.3° |
| N9 | C1' | C2' | H5 | 71.4° | 98.6° |
| N9 | C1' | C2' | H6 | 50.8° | 24.1° |
| C1' | C2' | C3' | H5 | 118.9° | 118.6° |
| C1' | C2' | C3' | H6 | 118.9° | 118.7° |
| C2' | C1' | O4' | H10 | 112.1° | 118.9° |
| C1' | C2' | C3' | O3' | 91.8° | 118.6° |
| C1' | C2' | C3' | C4' | 27.2° | 0.1° |
| C2' | C1' | O4' | C4' | 28.6° | 40.5° |
| C1' | C2' | H5 | H6 | 123.1° | 122.6° |
| C1' | C2' | C3' | H11 | 143.4° | 118.8° |
| C3' | C2' | C1' | O4' | 36.1° | 24.0° |
| C2' | C3' | O3' | C4' | 114.3° | 114.7° |
| C2' | C3' | O3' | H11 | 124.4° | 122.6° |
| C2' | C3' | C4' | H11 | 116.2° | 118.6° |
| C2' | C3' | C4' | O4' | 11.8° | 23.9° |
| C2' | C3' | C4' | C5' | 111.1° | 142.8° |
| C3' | C2' | H5 | H6 | 123.1° | 122.7° |
| C2' | C3' | C4' | H9 | 129.7° | 95.0° |
| C3' | C2' | C1' | H10 | 77.1° | 94.9° |
| C2' | C3' | O3' | H12 | 180.0° | 61.4° |
| N3 | C2 | N2 | H2 | 178.5° | 0.1° |
| N3 | C2 | N2 | H3 | 61.5° | 180.0° |
| C2 | N2 | H2 | H3 | 120.0° | 180.0° |
| C1' | O4' | C4' | C3' | 10.4° | 40.5° |
| C1' | O4' | C4' | C5' | 134.9° | 159.4° |
| O4' | C1' | C2' | H5 | 155.0° | 142.6° |
| O4' | C1' | C2' | H6 | 82.8° | 94.7° |
| C1' | O4' | C4' | H9 | 107.2° | 78.4° |
| O3' | C3' | C4' | H11 | 121.7° | 122.6° |
| O3' | C3' | C4' | O4' | 110.3° | 142.6° |
| O3' | C3' | C4' | C5' | 126.8° | 98.5° |
| O3' | C3' | C2' | H5 | 27.1° | 0.0° |
| O3' | C3' | C2' | H6 | 149.3° | 122.7° |
| O3' | C3' | C4' | H9 | 7.5° | 23.8° |
| C3' | C4' | O4' | C5' | 124.6° | 118.9° |
| C3' | C4' | O4' | H9 | 117.5° | 118.9° |
| C3' | C4' | C5' | H9 | 119.3° | 122.3° |
| C3' | C4' | C5' | O5' | 178.6° | 176.7° |
| C4' | C3' | C2' | H5 | 146.1° | 118.7° |
| C4' | C3' | C2' | H6 | 91.7° | 118.6° |
| C3' | C4' | C5' | H7 | 62.4° | 63.4° |
| C3' | C4' | C5' | H8 | 59.6° | 56.6° |
| C4' | C3' | O3' | H12 | 65.6° | 176.1° |
| O4' | C4' | C5' | H9 | 118.2° | 122.3° |
| O4' | C4' | C5' | O5' | 56.1° | 67.9° |
| O4' | C4' | C5' | H7 | 175.1° | 52.1° |
| O4' | C4' | C5' | H8 | 62.9° | 172.0° |
| C4' | O4' | C1' | H10 | 83.4° | 78.3° |
| O4' | C4' | C3' | H11 | 128.0° | 94.7° |
| C4' | C5' | O5' | H7 | 119.0° | 120.0° |
| C4' | C5' | O5' | H8 | 119.0° | 120.0° |
| C4' | C5' | O5' | H1 | 180.0° | 180.0° |
| C4' | C5' | H7 | H8 | 122.8° | 120.0° |
| C5' | C4' | C3' | H11 | 5.1° | 24.2° |
| O5' | C5' | H7 | H8 | 122.7° | 120.1° |
| O5' | C5' | C4' | H9 | 62.1° | 54.3° |
| H1 | O5' | C5' | H7 | 61.0° | 60.0° |
| H1 | O5' | C5' | H8 | 60.9° | 60.0° |
| H5 | C2' | C1' | H10 | 41.8° | 23.7° |
| H5 | C2' | C3' | H11 | 97.7° | 122.6° |
| H6 | C2' | C1' | H10 | 164.0° | 146.4° |
| H6 | C2' | C3' | H11 | 24.5° | 0.1° |
| H7 | C5' | C4' | H9 | 56.9° | 174.3° |
| H8 | C5' | C4' | H9 | 178.8° | 65.7° |
| H9 | C4' | C3' | H11 | 114.2° | 146.4° |
| H11 | C3' | O3' | H12 | 55.6° | 61.1° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
