CJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.36Å | 1.34Å | |
| N1 | C2 | sing | 1.33Å | 1.37Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.39Å | Aromatic |
| O6 | C6 | sing | 1.35Å | 1.24Å | |
| C2 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.31Å | Aromatic |
| N9 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| N9 | C1' | sing | 1.46Å | 1.47Å | |
| C1' | O4' | sing | 1.44Å | 1.43Å | |
| C1' | C2' | sing | 1.54Å | 1.52Å | |
| O4' | C4' | sing | 1.44Å | 1.45Å | |
| C4' | C3' | sing | 1.54Å | 1.53Å | |
| C4' | C5' | sing | 1.53Å | 1.51Å | |
| C2' | C3' | sing | 1.54Å | 1.52Å | |
| O3' | C3' | sing | 1.43Å | 1.43Å | |
| C5' | O5' | sing | 1.43Å | 1.44Å | |
| O5' | P | sing | 1.61Å | 1.58Å | |
| P | OP2 | sing | 1.61Å | 1.49Å | |
| P | OP1 | doub | 1.48Å | 1.48Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C5' | H3 | sing | 1.09Å | 1.10Å | |
| C5' | H4 | sing | 1.09Å | 1.10Å | |
| C4' | H5 | sing | 1.09Å | 1.10Å | |
| C3' | H6 | sing | 1.09Å | 1.10Å | |
| O3' | H7 | sing | 0.97Å | 0.95Å | |
| C2' | H8 | sing | 1.09Å | 1.10Å | |
| C2' | H9 | sing | 1.09Å | 1.10Å | |
| C1' | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| OP2 | H14 | sing | 0.97Å | 0.95Å | |
| P | OP3 | sing | 1.61Å | 1.59Å | |
| OP3 | HO3' | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O6 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N1 | 115.5° | 118.7° |
| O2 | C2 | N3 | 120.4° | 118.8° |
| C2 | O2 | H2 | 109.5° | 114.0° |
| C2 | N1 | C6 | 125.4° | 121.0° |
| N1 | C2 | N3 | 124.1° | 122.5° |
| N1 | C6 | O6 | 118.5° | 120.8° |
| N1 | C6 | C5 | 111.5° | 118.4° |
| O6 | C6 | C5 | 130.0° | 120.8° |
| C6 | O6 | H12 | 109.5° | 114.0° |
| C2 | N3 | C4 | 111.6° | 120.7° |
| C6 | C5 | C4 | 118.1° | 118.8° |
| C6 | C5 | C7 | 131.9° | 135.0° |
| N3 | C4 | C5 | 129.2° | 118.5° |
| N3 | C4 | N9 | 124.6° | 134.3° |
| C4 | C5 | C7 | 110.0° | 106.2° |
| C5 | C4 | N9 | 106.2° | 107.2° |
| C5 | C7 | C8 | 104.8° | 106.8° |
| C5 | C7 | H1 | 127.6° | 126.6° |
| C4 | N9 | C8 | 106.1° | 110.0° |
| C4 | N9 | C1' | 123.2° | 125.0° |
| C7 | C8 | N9 | 113.0° | 109.8° |
| C8 | C7 | H1 | 127.6° | 126.6° |
| C7 | C8 | H11 | 123.5° | 125.1° |
| C8 | N9 | C1' | 130.7° | 125.0° |
| N9 | C8 | H11 | 123.5° | 125.1° |
| N9 | C1' | O4' | 105.8° | 110.4° |
| N9 | C1' | C2' | 120.1° | 110.4° |
| N9 | C1' | H10 | 108.4° | 110.4° |
| O4' | C1' | C2' | 105.4° | 104.8° |
| C1' | O4' | C4' | 109.5° | 105.2° |
| O4' | C1' | H10 | 108.9° | 110.4° |
| C1' | C2' | C3' | 99.9° | 104.1° |
| C1' | C2' | H8 | 111.8° | 110.4° |
| C1' | C2' | H9 | 111.8° | 110.6° |
| C2' | C1' | H10 | 107.7° | 110.4° |
| O4' | C4' | C3' | 105.2° | 104.8° |
| O4' | C4' | C5' | 111.1° | 110.3° |
| O4' | C4' | H5 | 108.8° | 110.5° |
| C3' | C4' | C5' | 115.9° | 110.4° |
| C4' | C3' | C2' | 103.1° | 104.1° |
| C4' | C3' | O3' | 104.4° | 110.5° |
| C3' | C4' | H5 | 107.7° | 110.4° |
| C4' | C3' | H6 | 112.1° | 110.5° |
| C4' | C5' | O5' | 110.3° | 109.5° |
| C4' | C5' | H3 | 109.2° | 109.5° |
| C4' | C5' | H4 | 109.2° | 109.5° |
| C5' | C4' | H5 | 108.0° | 110.3° |
| C2' | C3' | O3' | 110.3° | 110.6° |
| C2' | C3' | H6 | 112.3° | 110.5° |
| C3' | C2' | H8 | 111.8° | 110.5° |
| C3' | C2' | H9 | 111.8° | 110.6° |
| O3' | C3' | H6 | 113.8° | 110.5° |
| C3' | O3' | H7 | 109.5° | 113.9° |
| C5' | O5' | P | 118.1° | 123.0° |
| O5' | C5' | H3 | 109.3° | 109.5° |
| O5' | C5' | H4 | 109.3° | 109.5° |
| O5' | P | OP2 | 108.5° | 109.5° |
| O5' | P | OP1 | 107.1° | 109.5° |
| O5' | P | OP3 | 103.4° | 109.4° |
| OP2 | P | OP1 | 120.0° | 109.5° |
| P | OP2 | H14 | 109.5° | 114.0° |
| OP2 | P | OP3 | 108.0° | 109.5° |
| OP1 | P | OP3 | 108.6° | 109.5° |
| H3 | C5' | H4 | 109.5° | 109.5° |
| H8 | C2' | H9 | 109.5° | 110.5° |
| P | OP3 | HO3' | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N1 | N3 | 179.7° | 179.7° |
| O2 | C2 | N1 | C6 | 180.0° | 179.7° |
| O2 | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | N1 | C6 | O6 | 179.9° | 179.8° |
| C2 | N1 | C6 | C5 | 0.1° | 0.5° |
| N1 | C2 | N3 | C4 | 0.3° | 0.3° |
| N1 | C2 | O2 | H2 | 0.0° | 89.8° |
| N1 | C6 | O6 | C5 | 179.8° | 179.2° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.8° |
| N1 | C6 | C5 | C7 | 180.0° | 180.0° |
| N1 | C6 | O6 | H12 | 0.0° | 89.3° |
| O6 | C6 | C5 | C4 | 179.7° | 180.0° |
| O6 | C6 | C5 | C7 | 0.2° | 0.8° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N9 | 179.8° | 180.0° |
| N3 | C2 | O2 | H2 | 179.7° | 89.9° |
| C6 | C5 | C4 | N3 | 0.1° | 0.5° |
| C6 | C5 | C4 | C7 | 180.0° | 179.4° |
| C6 | C5 | C4 | N9 | 180.0° | 179.5° |
| C6 | C5 | C7 | C8 | 180.0° | 179.3° |
| C6 | C5 | C7 | H1 | 0.0° | 0.8° |
| C5 | C6 | O6 | H12 | 179.8° | 89.9° |
| N3 | C4 | C5 | N9 | 179.9° | 180.0° |
| N3 | C4 | C5 | C7 | 179.9° | 179.9° |
| N3 | C4 | N9 | C8 | 180.0° | 180.0° |
| N3 | C4 | N9 | C1' | 0.8° | 0.1° |
| C4 | C5 | C7 | C8 | 0.0° | 0.1° |
| C5 | C4 | N9 | C8 | 0.1° | 0.0° |
| C5 | C4 | N9 | C1' | 179.3° | 179.9° |
| C4 | C5 | C7 | H1 | 180.0° | 179.9° |
| C7 | C5 | C4 | N9 | 0.0° | 0.0° |
| C5 | C7 | C8 | H1 | 180.0° | 179.9° |
| C5 | C7 | C8 | N9 | 0.1° | 0.1° |
| C5 | C7 | C8 | H11 | 179.9° | 179.9° |
| C4 | N9 | C8 | C7 | 0.1° | 0.0° |
| C4 | N9 | C8 | C1' | 179.1° | 179.9° |
| C4 | N9 | C1' | O4' | 80.5° | 156.5° |
| C4 | N9 | C1' | C2' | 160.7° | 88.1° |
| C4 | N9 | C1' | H10 | 36.3° | 34.2° |
| C4 | N9 | C8 | H11 | 179.9° | 180.0° |
| C7 | C8 | N9 | H11 | 180.0° | 180.0° |
| C7 | C8 | N9 | C1' | 179.2° | 180.0° |
| C8 | N9 | C1' | O4' | 98.5° | 23.6° |
| C8 | N9 | C1' | C2' | 20.3° | 91.8° |
| N9 | C8 | C7 | H1 | 179.9° | 179.9° |
| C8 | N9 | C1' | H10 | 144.7° | 145.9° |
| N9 | C1' | O4' | C2' | 128.2° | 118.9° |
| N9 | C1' | O4' | H10 | 116.4° | 122.3° |
| N9 | C1' | C2' | H10 | 124.7° | 122.3° |
| N9 | C1' | O4' | C4' | 153.0° | 159.4° |
| N9 | C1' | C2' | C3' | 158.2° | 142.8° |
| N9 | C1' | C2' | H8 | 83.4° | 24.2° |
| N9 | C1' | C2' | H9 | 39.7° | 98.4° |
| C1' | N9 | C8 | H11 | 0.8° | 0.0° |
| O4' | C1' | C2' | H10 | 116.2° | 118.8° |
| C1' | O4' | C4' | C3' | 0.4° | 40.5° |
| C1' | O4' | C4' | C5' | 125.7° | 159.4° |
| O4' | C1' | C2' | C3' | 39.1° | 23.9° |
| C1' | O4' | C4' | H5 | 115.6° | 78.4° |
| O4' | C1' | C2' | H8 | 157.5° | 94.7° |
| O4' | C1' | C2' | H9 | 79.4° | 142.7° |
| C2' | C1' | O4' | C4' | 24.8° | 40.5° |
| C1' | C2' | C3' | C4' | 38.3° | 0.1° |
| C1' | C2' | C3' | H8 | 118.4° | 118.6° |
| C1' | C2' | C3' | H9 | 118.4° | 118.8° |
| C1' | C2' | C3' | O3' | 72.6° | 118.7° |
| C1' | C2' | C3' | H6 | 159.2° | 118.6° |
| C1' | C2' | H8 | H9 | 124.4° | 122.7° |
| O4' | C4' | C3' | C5' | 123.1° | 118.8° |
| O4' | C4' | C3' | H5 | 115.9° | 119.0° |
| O4' | C4' | C5' | H5 | 119.2° | 122.3° |
| O4' | C4' | C3' | C2' | 25.1° | 24.0° |
| O4' | C4' | C3' | O3' | 90.2° | 142.8° |
| O4' | C4' | C5' | O5' | 67.7° | 69.6° |
| O4' | C4' | C5' | H3 | 52.4° | 50.4° |
| O4' | C4' | C5' | H4 | 172.2° | 170.4° |
| O4' | C4' | C3' | H6 | 146.1° | 94.6° |
| C4' | O4' | C1' | H10 | 90.6° | 78.3° |
| C3' | C4' | C5' | H5 | 120.8° | 122.3° |
| C4' | C3' | C2' | O3' | 111.0° | 118.6° |
| C4' | C3' | C2' | H6 | 120.9° | 118.7° |
| C4' | C3' | O3' | H6 | 122.6° | 122.6° |
| C3' | C4' | C5' | O5' | 52.3° | 175.0° |
| C3' | C4' | C5' | H3 | 172.4° | 65.0° |
| C3' | C4' | C5' | H4 | 67.9° | 55.0° |
| C4' | C3' | O3' | H7 | 180.0° | 180.0° |
| C4' | C3' | C2' | H8 | 156.7° | 118.6° |
| C4' | C3' | C2' | H9 | 80.1° | 118.8° |
| C5' | C4' | C3' | C2' | 98.0° | 142.9° |
| C5' | C4' | C3' | O3' | 146.7° | 98.4° |
| C4' | C5' | O5' | H3 | 120.1° | 120.0° |
| C4' | C5' | O5' | H4 | 120.1° | 120.0° |
| C4' | C5' | O5' | P | 160.8° | 180.0° |
| C4' | C5' | H3 | H4 | 119.6° | 120.0° |
| C5' | C4' | C3' | H6 | 23.0° | 24.2° |
| C2' | C3' | O3' | H6 | 127.3° | 122.7° |
| C2' | C3' | C4' | H5 | 141.0° | 94.9° |
| C2' | C3' | O3' | H7 | 69.8° | 65.3° |
| C3' | C2' | H8 | H9 | 124.5° | 122.7° |
| C3' | C2' | C1' | H10 | 77.1° | 94.9° |
| O3' | C3' | C4' | H5 | 25.7° | 23.8° |
| O3' | C3' | C2' | H8 | 45.8° | 122.7° |
| O3' | C3' | C2' | H9 | 168.9° | 0.1° |
| C5' | O5' | P | OP2 | 172.3° | 65.0° |
| C5' | O5' | P | OP1 | 56.8° | 55.0° |
| O5' | C5' | H3 | H4 | 119.6° | 120.0° |
| O5' | C5' | C4' | H5 | 173.1° | 52.8° |
| C5' | O5' | P | OP3 | 57.8° | 175.0° |
| O5' | P | OP2 | OP1 | 123.4° | 120.0° |
| O5' | P | OP2 | OP3 | 111.4° | 120.0° |
| O5' | P | OP1 | OP3 | 111.0° | 120.0° |
| P | O5' | C5' | H3 | 40.7° | 60.0° |
| P | O5' | C5' | H4 | 79.1° | 60.0° |
| O5' | P | OP2 | H14 | 123.4° | 60.0° |
| O5' | P | OP3 | HO3' | 113.5° | 180.0° |
| OP2 | P | OP1 | OP3 | 124.9° | 120.0° |
| OP2 | P | OP3 | HO3' | 131.7° | 60.1° |
| OP1 | P | OP2 | H14 | 0.0° | 180.0° |
| OP1 | P | OP3 | HO3' | 0.0° | 60.0° |
| H1 | C7 | C8 | H11 | 0.1° | 0.1° |
| H3 | C5' | C4' | H5 | 66.7° | 172.8° |
| H4 | C5' | C4' | H5 | 53.0° | 67.2° |
| H5 | C4' | C3' | H6 | 98.0° | 146.4° |
| H6 | C3' | O3' | H7 | 57.4° | 57.4° |
| H6 | C3' | C2' | H8 | 82.4° | 0.0° |
| H6 | C3' | C2' | H9 | 40.8° | 122.6° |
| H8 | C2' | C1' | H10 | 41.3° | 146.5° |
| H9 | C2' | C1' | H10 | 164.4° | 23.9° |
| H14 | OP2 | P | OP3 | 125.1° | 60.0° |
