J2J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.35Å | |
| N1 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.48Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.46Å | Aromatic |
| C9 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C61 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| O6 | C61 | sing | 1.36Å | 1.36Å | |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C61 | C3 | doub | 1.39Å | 1.48Å | Aromatic |
| C15 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| N9 | C1' | sing | 1.46Å | 1.47Å | |
| C3 | C18 | sing | 1.40Å | 1.48Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.36Å | |
| C18 | C21 | sing | 1.47Å | 1.50Å | |
| C2' | C3' | sing | 1.54Å | 1.52Å | |
| C2' | C1' | sing | 1.54Å | 1.53Å | |
| C2' | O2' | sing | 1.43Å | 1.42Å | |
| C3' | O3' | sing | 1.43Å | 1.42Å | |
| C3' | C4' | sing | 1.54Å | 1.52Å | |
| C1' | O4' | sing | 1.44Å | 1.42Å | |
| C21 | O17 | doub | 1.22Å | 1.22Å | |
| C21 | O2P | sing | 1.35Å | 1.48Å | |
| O4' | C4' | sing | 1.44Å | 1.45Å | |
| C4' | C5' | sing | 1.53Å | 1.51Å | |
| O2P | P | sing | 1.61Å | 1.64Å | |
| C5' | O5' | sing | 1.43Å | 1.42Å | |
| O5' | P | sing | 1.61Å | 1.60Å | |
| P | O1P | doub | 1.48Å | 1.52Å | |
| P | O3P | sing | 1.61Å | 1.52Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | HC9 | sing | 1.08Å | 1.08Å | |
| C12 | HC12 | sing | 1.08Å | 1.08Å | |
| C15 | HC15 | sing | 1.08Å | 1.08Å | |
| N6 | HN61 | sing | 0.97Å | 1.00Å | |
| N6 | HN62 | sing | 0.97Å | 1.00Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| O3P | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | N1 | 121.1° | 120.7° |
| N6 | C6 | C5 | 120.7° | 120.8° |
| C6 | N6 | HN61 | 109.5° | 119.9° |
| C6 | N6 | HN62 | 109.5° | 120.0° |
| C6 | N1 | C2 | 122.2° | 121.2° |
| N1 | C6 | C5 | 118.1° | 118.5° |
| N1 | C2 | N3 | 122.7° | 122.5° |
| N1 | C2 | H2 | 118.6° | 118.7° |
| C6 | C5 | N7 | 136.8° | 134.7° |
| C6 | C5 | C4 | 116.3° | 118.2° |
| C2 | N3 | C4 | 121.1° | 120.6° |
| N3 | C2 | H2 | 118.7° | 118.8° |
| N7 | C5 | C4 | 106.9° | 107.1° |
| C5 | N7 | C8 | 107.4° | 109.5° |
| C5 | C4 | N3 | 119.5° | 119.1° |
| C5 | C4 | N9 | 106.1° | 106.0° |
| C12 | C9 | C61 | 120.7° | 120.4° |
| C9 | C12 | C15 | 121.9° | 120.3° |
| C12 | C9 | HC9 | 119.6° | 119.9° |
| C9 | C12 | HC12 | 119.0° | 119.8° |
| C9 | C61 | O6 | 120.5° | 120.0° |
| C9 | C61 | C3 | 119.1° | 120.0° |
| C61 | C9 | HC9 | 119.7° | 119.8° |
| C12 | C15 | C18 | 121.3° | 120.0° |
| C15 | C12 | HC12 | 119.1° | 119.9° |
| C12 | C15 | HC15 | 119.3° | 120.0° |
| N7 | C8 | N9 | 110.4° | 110.0° |
| N7 | C8 | H8 | 124.8° | 125.0° |
| N3 | C4 | N9 | 134.4° | 134.9° |
| O6 | C61 | C3 | 120.4° | 120.0° |
| C61 | O6 | HO6 | 109.5° | 114.0° |
| C4 | N9 | C8 | 109.3° | 107.4° |
| C4 | N9 | C1' | 124.1° | 126.3° |
| C61 | C3 | C18 | 118.3° | 119.7° |
| C61 | C3 | O3 | 121.9° | 120.2° |
| C15 | C18 | C3 | 118.5° | 119.6° |
| C15 | C18 | C21 | 121.9° | 120.2° |
| C18 | C15 | HC15 | 119.3° | 120.0° |
| C8 | N9 | C1' | 126.6° | 126.3° |
| N9 | C8 | H8 | 124.8° | 125.0° |
| N9 | C1' | C2' | 113.2° | 110.5° |
| N9 | C1' | O4' | 109.1° | 110.4° |
| N9 | C1' | H1' | 109.1° | 110.3° |
| C18 | C3 | O3 | 119.8° | 120.2° |
| C3 | C18 | C21 | 119.6° | 120.2° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C18 | C21 | O17 | 117.7° | 120.0° |
| C18 | C21 | O2P | 119.9° | 120.0° |
| C3' | C2' | C1' | 100.5° | 104.1° |
| C3' | C2' | O2' | 111.4° | 110.5° |
| C2' | C3' | O3' | 114.5° | 110.6° |
| C2' | C3' | C4' | 101.4° | 104.1° |
| C3' | C2' | H2' | 111.9° | 110.5° |
| C2' | C3' | H3' | 108.4° | 110.5° |
| C1' | C2' | O2' | 107.0° | 110.5° |
| C2' | C1' | O4' | 107.0° | 104.8° |
| C2' | C1' | H1' | 108.4° | 110.4° |
| C1' | C2' | H2' | 111.8° | 110.5° |
| O2' | C2' | H2' | 113.5° | 110.6° |
| C2' | O2' | HO2' | 109.5° | 114.0° |
| O3' | C3' | C4' | 114.0° | 110.5° |
| O3' | C3' | H3' | 109.8° | 110.4° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C3' | C4' | O4' | 103.1° | 104.8° |
| C3' | C4' | C5' | 116.8° | 110.3° |
| C4' | C3' | H3' | 108.3° | 110.6° |
| C3' | C4' | H4' | 108.4° | 110.4° |
| C1' | O4' | C4' | 109.5° | 105.3° |
| O4' | C1' | H1' | 109.9° | 110.3° |
| O17 | C21 | O2P | 122.4° | 120.0° |
| C21 | O2P | P | 129.5° | 117.0° |
| O4' | C4' | C5' | 110.4° | 110.4° |
| O4' | C4' | H4' | 109.3° | 110.5° |
| C4' | C5' | O5' | 111.0° | 109.4° |
| C5' | C4' | H4' | 108.6° | 110.3° |
| C4' | C5' | H5'2 | 109.1° | 109.5° |
| C4' | C5' | H5'1 | 109.1° | 109.5° |
| O2P | P | O5' | 110.5° | 109.5° |
| O2P | P | O1P | 117.2° | 109.5° |
| O2P | P | O3P | 105.6° | 109.5° |
| C5' | O5' | P | 121.6° | 123.0° |
| O5' | C5' | H5'2 | 109.1° | 109.4° |
| O5' | C5' | H5'1 | 109.1° | 109.5° |
| O5' | P | O1P | 102.4° | 109.4° |
| O5' | P | O3P | 104.6° | 109.5° |
| O1P | P | O3P | 115.8° | 109.4° |
| P | O3P | H1 | 109.5° | 113.9° |
| HN61 | N6 | HN62 | 109.4° | 120.0° |
| H5'2 | C5' | H5'1 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | N1 | C5 | 179.4° | 179.9° |
| N6 | C6 | N1 | C2 | 180.0° | 179.4° |
| N6 | C6 | C5 | N7 | 0.3° | 0.0° |
| N6 | C6 | C5 | C4 | 179.9° | 179.6° |
| C6 | N6 | HN61 | HN62 | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.4° | 0.5° |
| N1 | C6 | C5 | N7 | 179.7° | 179.9° |
| N1 | C6 | C5 | C4 | 0.5° | 0.3° |
| C6 | N1 | C2 | H2 | 179.7° | 179.8° |
| N1 | C6 | N6 | HN61 | 0.0° | 179.9° |
| N1 | C6 | N6 | HN62 | 120.0° | 0.1° |
| C2 | N1 | C6 | C5 | 0.6° | 0.5° |
| N1 | C2 | N3 | H2 | 180.0° | 179.7° |
| N1 | C2 | N3 | C4 | 0.0° | 0.3° |
| C6 | C5 | N7 | C4 | 179.8° | 179.6° |
| C6 | C5 | N7 | C8 | 179.3° | 180.0° |
| C6 | C5 | C4 | N3 | 0.3° | 0.1° |
| C6 | C5 | C4 | N9 | 179.9° | 180.0° |
| C5 | C6 | N6 | HN61 | 179.4° | 0.0° |
| C5 | C6 | N6 | HN62 | 60.7° | 180.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.1° |
| C2 | N3 | C4 | N9 | 179.9° | 180.0° |
| N7 | C5 | C4 | N3 | 179.9° | 179.8° |
| N7 | C5 | C4 | N9 | 0.0° | 0.3° |
| C5 | N7 | C8 | N9 | 0.8° | 0.3° |
| C5 | N7 | C8 | H8 | 179.2° | 179.8° |
| C4 | C5 | N7 | C8 | 0.4° | 0.3° |
| C5 | C4 | N3 | N9 | 179.9° | 179.9° |
| C5 | C4 | N9 | C8 | 0.5° | 0.1° |
| C5 | C4 | N9 | C1' | 178.9° | 180.0° |
| C12 | C9 | C61 | HC9 | 180.0° | 179.7° |
| C9 | C12 | C15 | HC12 | 180.0° | 179.9° |
| C12 | C9 | C61 | O6 | 179.9° | 180.0° |
| C12 | C9 | C61 | C3 | 0.8° | 0.1° |
| C9 | C12 | C15 | C18 | 0.3° | 0.1° |
| C9 | C12 | C15 | HC15 | 179.6° | 180.0° |
| C61 | C9 | C12 | C15 | 1.0° | 0.1° |
| C9 | C61 | O6 | C3 | 179.3° | 180.0° |
| C9 | C61 | C3 | C18 | 0.1° | 0.1° |
| C9 | C61 | C3 | O3 | 179.5° | 180.0° |
| C61 | C9 | C12 | HC12 | 179.0° | 179.9° |
| C9 | C61 | O6 | HO6 | 180.0° | 90.0° |
| C12 | C15 | C18 | HC15 | 180.0° | 180.0° |
| C12 | C15 | C18 | C3 | 0.4° | 0.1° |
| C12 | C15 | C18 | C21 | 179.5° | 179.9° |
| C15 | C12 | C9 | HC9 | 179.0° | 179.8° |
| N7 | C8 | N9 | C4 | 0.8° | 0.1° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | C1' | 179.2° | 179.8° |
| N3 | C4 | N9 | C8 | 179.6° | 180.0° |
| N3 | C4 | N9 | C1' | 1.2° | 0.0° |
| C4 | N3 | C2 | H2 | 180.0° | 180.0° |
| O6 | C61 | C3 | C18 | 179.4° | 180.0° |
| O6 | C61 | C3 | O3 | 0.2° | 0.1° |
| O6 | C61 | C9 | HC9 | 0.1° | 0.2° |
| C4 | N9 | C8 | C1' | 178.4° | 179.9° |
| C4 | N9 | C1' | C2' | 78.5° | 88.1° |
| C4 | N9 | C1' | O4' | 162.4° | 156.4° |
| C4 | N9 | C8 | H8 | 179.2° | 180.0° |
| C4 | N9 | C1' | H1' | 42.3° | 34.2° |
| C61 | C3 | C18 | C15 | 0.5° | 0.1° |
| C61 | C3 | C18 | O3 | 179.6° | 179.9° |
| C61 | C3 | C18 | C21 | 179.7° | 180.0° |
| C3 | C61 | C9 | HC9 | 179.2° | 179.8° |
| C61 | C3 | O3 | HO3 | 180.0° | 90.0° |
| C3 | C61 | O6 | HO6 | 0.7° | 90.0° |
| C15 | C18 | C3 | C21 | 179.2° | 180.0° |
| C15 | C18 | C3 | O3 | 179.9° | 180.0° |
| C15 | C18 | C21 | O17 | 13.2° | 180.0° |
| C15 | C18 | C21 | O2P | 167.1° | 0.0° |
| C18 | C15 | C12 | HC12 | 179.7° | 179.9° |
| C8 | N9 | C1' | C2' | 103.3° | 92.0° |
| C8 | N9 | C1' | O4' | 15.7° | 23.5° |
| C8 | N9 | C1' | H1' | 135.9° | 145.7° |
| N9 | C1' | C2' | C3' | 92.2° | 142.9° |
| N9 | C1' | C2' | O4' | 120.3° | 118.9° |
| N9 | C1' | C2' | H1' | 121.2° | 122.3° |
| N9 | C1' | C2' | O2' | 151.4° | 98.5° |
| N9 | C1' | O4' | H1' | 119.6° | 122.2° |
| N9 | C1' | O4' | C4' | 119.3° | 159.5° |
| C1' | N9 | C8 | H8 | 0.8° | 0.0° |
| N9 | C1' | C2' | H2' | 26.7° | 24.2° |
| C3 | C18 | C21 | O17 | 167.7° | 0.0° |
| C3 | C18 | C21 | O2P | 12.0° | 180.0° |
| C3 | C18 | C15 | HC15 | 179.6° | 180.0° |
| C18 | C3 | O3 | HO3 | 0.5° | 89.9° |
| O3 | C3 | C18 | C21 | 0.7° | 0.0° |
| C18 | C21 | O17 | O2P | 179.6° | 180.0° |
| C18 | C21 | O2P | P | 176.4° | 180.0° |
| C21 | C18 | C15 | HC15 | 0.5° | 0.0° |
| C3' | C2' | C1' | O2' | 116.4° | 118.6° |
| C3' | C2' | C1' | H2' | 118.8° | 118.7° |
| C3' | C2' | O2' | H2' | 127.3° | 122.7° |
| C2' | C3' | O3' | C4' | 116.1° | 114.7° |
| C2' | C3' | O3' | H3' | 122.2° | 122.6° |
| C2' | C3' | C4' | H3' | 113.9° | 118.7° |
| C3' | C2' | C1' | O4' | 28.1° | 24.0° |
| C2' | C3' | C4' | O4' | 39.8° | 24.0° |
| C2' | C3' | C4' | C5' | 161.1° | 142.8° |
| C3' | C2' | C1' | H1' | 146.7° | 94.8° |
| C2' | C3' | C4' | H4' | 76.0° | 95.0° |
| C3' | C2' | O2' | HO2' | 180.0° | 61.5° |
| C2' | C3' | O3' | HO3' | 180.0° | 61.4° |
| C1' | C2' | O2' | H2' | 123.7° | 122.7° |
| C1' | C2' | C3' | O3' | 164.0° | 118.6° |
| C1' | C2' | C3' | C4' | 40.8° | 0.0° |
| C2' | C1' | O4' | H1' | 117.6° | 118.8° |
| C2' | C1' | O4' | C4' | 3.5° | 40.5° |
| C1' | C2' | C3' | H3' | 73.1° | 118.8° |
| C1' | C2' | O2' | HO2' | 71.0° | 176.2° |
| O2' | C2' | C3' | O3' | 50.9° | 0.0° |
| O2' | C2' | C3' | C4' | 72.3° | 118.6° |
| O2' | C2' | C1' | O4' | 88.3° | 142.6° |
| O2' | C2' | C1' | H1' | 30.3° | 23.8° |
| O2' | C2' | C3' | H3' | 173.8° | 122.6° |
| O3' | C3' | C4' | H3' | 122.5° | 122.6° |
| O3' | C3' | C4' | O4' | 163.3° | 142.7° |
| O3' | C3' | C4' | C5' | 75.4° | 98.5° |
| O3' | C3' | C2' | H2' | 77.3° | 122.7° |
| O3' | C3' | C4' | H4' | 47.6° | 23.7° |
| C3' | C4' | O4' | C1' | 22.9° | 40.5° |
| C3' | C4' | O4' | C5' | 125.5° | 118.8° |
| C3' | C4' | O4' | H4' | 115.1° | 118.9° |
| C3' | C4' | C5' | H4' | 122.9° | 122.3° |
| C3' | C4' | C5' | O5' | 165.8° | 175.0° |
| C4' | C3' | C2' | H2' | 159.5° | 118.6° |
| C3' | C4' | C5' | H5'2 | 73.9° | 55.1° |
| C3' | C4' | C5' | H5'1 | 45.6° | 65.0° |
| C4' | C3' | O3' | HO3' | 63.9° | 176.1° |
| C1' | O4' | C4' | C5' | 148.4° | 159.3° |
| O4' | C1' | C2' | H2' | 146.9° | 94.7° |
| C1' | O4' | C4' | H4' | 92.2° | 78.4° |
| O17 | C21 | O2P | P | 3.9° | 0.1° |
| C21 | O2P | P | O5' | 50.7° | 175.0° |
| C21 | O2P | P | O1P | 167.4° | 55.1° |
| C21 | O2P | P | O3P | 61.9° | 64.9° |
| O4' | C4' | C5' | H4' | 119.7° | 122.4° |
| O4' | C4' | C5' | O5' | 48.5° | 69.6° |
| C4' | O4' | C1' | H1' | 121.0° | 78.3° |
| O4' | C4' | C3' | H3' | 74.2° | 94.7° |
| O4' | C4' | C5' | H5'2 | 168.7° | 170.4° |
| O4' | C4' | C5' | H5'1 | 71.8° | 50.4° |
| C4' | C5' | O5' | H5'2 | 120.2° | 120.0° |
| C4' | C5' | O5' | H5'1 | 120.2° | 120.0° |
| C4' | C5' | O5' | P | 165.3° | 180.0° |
| C5' | C4' | C3' | H3' | 47.1° | 24.1° |
| C4' | C5' | H5'2 | H5'1 | 119.3° | 120.0° |
| O2P | P | O5' | C5' | 57.2° | 175.0° |
| O2P | P | O5' | O1P | 125.6° | 120.0° |
| O2P | P | O5' | O3P | 113.2° | 120.1° |
| O2P | P | O1P | O3P | 125.8° | 120.1° |
| O2P | P | O3P | H1 | 131.5° | 60.0° |
| C5' | O5' | P | O1P | 68.4° | 55.0° |
| C5' | O5' | P | O3P | 170.5° | 64.9° |
| O5' | C5' | C4' | H4' | 71.3° | 52.8° |
| O5' | C5' | H5'2 | H5'1 | 119.3° | 120.0° |
| O5' | P | O1P | O3P | 113.1° | 120.0° |
| P | O5' | C5' | H5'2 | 74.5° | 60.0° |
| P | O5' | C5' | H5'1 | 45.0° | 60.0° |
| O5' | P | O3P | H1 | 111.8° | 60.0° |
| O1P | P | O3P | H1 | 0.0° | 180.0° |
| HC9 | C9 | C12 | HC12 | 1.0° | 0.3° |
| HC12 | C12 | C15 | HC15 | 0.4° | 0.1° |
| H1' | C1' | C2' | H2' | 94.5° | 146.5° |
| H2' | C2' | C3' | H3' | 45.6° | 0.2° |
| H2' | C2' | O2' | HO2' | 52.7° | 61.2° |
| H3' | C3' | C4' | H4' | 170.1° | 146.3° |
| H3' | C3' | O3' | HO3' | 57.9° | 61.2° |
| H4' | C4' | C5' | H5'2 | 49.0° | 67.2° |
| H4' | C4' | C5' | H5'1 | 168.5° | 172.7° |
