T99
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1B | PB | doub | 1.48Å | 1.57Å | |
| O2B | PB | sing | 1.61Å | 1.47Å | |
| PB | O3A | sing | 1.61Å | 1.60Å | |
| PB | O3B | sing | 1.61Å | 1.60Å | |
| O1A | PG | doub | 1.48Å | 1.50Å | |
| O3A | PA | sing | 1.61Å | 1.64Å | |
| O3B | PG | sing | 1.61Å | 1.60Å | |
| O5' | C5' | sing | 1.43Å | 1.44Å | |
| O5' | PA | sing | 1.61Å | 1.61Å | |
| PG | O3G | sing | 1.61Å | 1.53Å | |
| PG | O2G | sing | 1.61Å | 1.59Å | |
| C5' | C4' | sing | 1.53Å | 1.51Å | |
| N7 | C8 | doub | 1.30Å | 1.31Å | Aromatic |
| N7 | C5 | sing | 1.35Å | 1.39Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.37Å | Aromatic |
| PA | S1G | sing | 2.12Å | 2.00Å | |
| PA | O2A | doub | 1.48Å | 1.46Å | |
| C2' | C3' | sing | 1.55Å | 1.53Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | C1' | sing | 1.54Å | 1.53Å | |
| C4' | C3' | sing | 1.55Å | 1.53Å | |
| C4' | O4' | sing | 1.44Å | 1.44Å | |
| N6 | C6 | sing | 1.38Å | 1.34Å | |
| C3' | O3' | sing | 1.43Å | 1.42Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| N9 | C1' | sing | 1.46Å | 1.46Å | |
| N9 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| O4' | C1' | sing | 1.44Å | 1.41Å | |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C5' | H1 | sing | 1.09Å | 1.10Å | |
| C5' | H2 | sing | 1.09Å | 1.10Å | |
| C4' | H3 | sing | 1.09Å | 1.10Å | |
| C3' | H4 | sing | 1.09Å | 1.10Å | |
| O3' | H5 | sing | 0.97Å | 0.95Å | |
| C2' | H6 | sing | 1.09Å | 1.10Å | |
| O2' | H7 | sing | 0.97Å | 0.95Å | |
| C1' | H8 | sing | 1.09Å | 1.10Å | |
| S1G | H9 | sing | 1.34Å | 1.30Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| O2B | H11 | sing | 0.97Å | 0.95Å | |
| O2G | H12 | sing | 0.97Å | 0.95Å | |
| O3G | H13 | sing | 0.97Å | 0.95Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1B | PB | O2B | 108.9° | 109.5° |
| O1B | PB | O3A | 107.0° | 109.5° |
| O1B | PB | O3B | 109.1° | 109.5° |
| O2B | PB | O3A | 116.5° | 109.5° |
| O2B | PB | O3B | 112.7° | 109.5° |
| PB | O2B | H11 | 109.5° | 114.0° |
| O3A | PB | O3B | 102.2° | 109.5° |
| PB | O3A | PA | 141.8° | 134.0° |
| PB | O3B | PG | 138.3° | 134.0° |
| O1A | PG | O3B | 106.3° | 109.4° |
| O1A | PG | O3G | 106.0° | 109.5° |
| O1A | PG | O2G | 114.3° | 109.5° |
| O3A | PA | O5' | 99.2° | 109.4° |
| O3A | PA | S1G | 108.5° | 109.4° |
| O3A | PA | O2A | 112.3° | 109.5° |
| O3B | PG | O3G | 106.7° | 109.5° |
| O3B | PG | O2G | 111.2° | 109.5° |
| C5' | O5' | PA | 128.6° | 123.0° |
| O5' | C5' | C4' | 107.0° | 109.5° |
| O5' | C5' | H1 | 110.1° | 109.5° |
| O5' | C5' | H2 | 110.1° | 109.5° |
| O5' | PA | S1G | 105.6° | 109.5° |
| O5' | PA | O2A | 114.6° | 109.5° |
| O3G | PG | O2G | 111.9° | 109.5° |
| PG | O3G | H13 | 109.5° | 114.0° |
| PG | O2G | H12 | 109.5° | 114.0° |
| C5' | C4' | C3' | 115.2° | 110.4° |
| C5' | C4' | O4' | 109.5° | 110.4° |
| C4' | C5' | H1 | 110.1° | 109.5° |
| C4' | C5' | H2 | 110.1° | 109.5° |
| C5' | C4' | H3 | 108.3° | 110.4° |
| C8 | N7 | C5 | 103.9° | 109.4° |
| N7 | C8 | N9 | 114.1° | 110.0° |
| N7 | C8 | H16 | 123.0° | 125.0° |
| N7 | C5 | C6 | 132.6° | 134.7° |
| N7 | C5 | C4 | 110.3° | 107.1° |
| C8 | N9 | C1' | 126.1° | 126.2° |
| C8 | N9 | C4 | 105.7° | 107.4° |
| N9 | C8 | H16 | 123.0° | 125.1° |
| S1G | PA | O2A | 115.3° | 109.5° |
| PA | S1G | H9 | 102.0° | 103.1° |
| C3' | C2' | O2' | 109.8° | 110.5° |
| C3' | C2' | C1' | 100.0° | 104.1° |
| C2' | C3' | C4' | 102.6° | 104.0° |
| C2' | C3' | O3' | 110.5° | 110.5° |
| C2' | C3' | H4 | 110.5° | 110.6° |
| C3' | C2' | H6 | 110.7° | 110.5° |
| O2' | C2' | C1' | 112.7° | 110.5° |
| O2' | C2' | H6 | 112.3° | 110.5° |
| C2' | O2' | H7 | 109.5° | 114.0° |
| C2' | C1' | N9 | 114.6° | 110.4° |
| C2' | C1' | O4' | 105.9° | 104.8° |
| C1' | C2' | H6 | 110.7° | 110.6° |
| C2' | C1' | H8 | 108.5° | 110.3° |
| C3' | C4' | O4' | 106.6° | 104.8° |
| C4' | C3' | O3' | 110.4° | 110.5° |
| C3' | C4' | H3 | 108.0° | 110.4° |
| C4' | C3' | H4 | 110.4° | 110.5° |
| C4' | O4' | C1' | 109.0° | 105.3° |
| O4' | C4' | H3 | 109.1° | 110.5° |
| N6 | C6 | C5 | 124.5° | 120.8° |
| N6 | C6 | N1 | 117.8° | 120.8° |
| C6 | N6 | H14 | 109.5° | 120.0° |
| C6 | N6 | H15 | 109.5° | 120.0° |
| O3' | C3' | H4 | 112.1° | 110.5° |
| C3' | O3' | H5 | 109.5° | 114.0° |
| C6 | C5 | C4 | 117.0° | 118.2° |
| C5 | C6 | N1 | 117.7° | 118.5° |
| C5 | C4 | N9 | 106.0° | 106.0° |
| C5 | C4 | N3 | 126.3° | 119.1° |
| C1' | N9 | C4 | 127.7° | 126.4° |
| N9 | C1' | O4' | 108.1° | 110.4° |
| N9 | C1' | H8 | 109.5° | 110.4° |
| N9 | C4 | N3 | 127.5° | 134.9° |
| O4' | C1' | H8 | 110.1° | 110.4° |
| C6 | N1 | C2 | 118.8° | 121.2° |
| C4 | N3 | C2 | 111.3° | 120.7° |
| N1 | C2 | N3 | 128.8° | 122.5° |
| N1 | C2 | H10 | 115.6° | 118.8° |
| N3 | C2 | H10 | 115.6° | 118.8° |
| H1 | C5' | H2 | 109.5° | 109.4° |
| H14 | N6 | H15 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1B | PB | O2B | O3A | 121.1° | 120.0° |
| O1B | PB | O2B | O3B | 121.2° | 120.0° |
| O1B | PB | O3A | O3B | 114.6° | 120.0° |
| O1B | PB | O3A | PA | 160.8° | 45.0° |
| O1B | PB | O3B | PG | 105.1° | 40.0° |
| O1B | PB | O2B | H11 | 0.0° | 180.0° |
| O2B | PB | O3A | O3B | 123.3° | 120.0° |
| O2B | PB | O3A | PA | 38.7° | 75.0° |
| O2B | PB | O3B | PG | 16.1° | 80.0° |
| O3A | PB | O3B | PG | 141.9° | 160.0° |
| PB | O3A | PA | O5' | 82.6° | 180.0° |
| PB | O3A | PA | S1G | 167.4° | 60.1° |
| PB | O3A | PA | O2A | 38.8° | 60.0° |
| O3A | PB | O2B | H11 | 121.1° | 60.0° |
| PB | O3B | PG | O1A | 66.6° | 45.0° |
| O3B | PB | O3A | PA | 84.7° | 165.0° |
| PB | O3B | PG | O3G | 46.2° | 75.0° |
| PB | O3B | PG | O2G | 168.5° | 165.0° |
| O3B | PB | O2B | H11 | 121.2° | 60.0° |
| O1A | PG | O3B | O3G | 112.8° | 120.0° |
| O1A | PG | O3B | O2G | 125.0° | 120.0° |
| O1A | PG | O3G | O2G | 125.2° | 120.1° |
| O1A | PG | O2G | H12 | 0.0° | 60.0° |
| O1A | PG | O3G | H13 | 0.0° | 180.0° |
| O3A | PA | O5' | C5' | 158.3° | 175.0° |
| O3A | PA | O5' | S1G | 112.3° | 119.9° |
| O3A | PA | O5' | O2A | 119.8° | 120.0° |
| O3A | PA | S1G | O2A | 126.9° | 120.0° |
| O3A | PA | S1G | H9 | 126.9° | 60.0° |
| O3B | PG | O3G | O2G | 121.8° | 120.0° |
| O3B | PG | O2G | H12 | 120.3° | 180.0° |
| O3B | PG | O3G | H13 | 113.0° | 60.0° |
| O5' | C5' | C4' | H1 | 119.6° | 120.0° |
| O5' | C5' | C4' | H2 | 119.6° | 120.0° |
| C5' | O5' | PA | S1G | 46.0° | 65.0° |
| C5' | O5' | PA | O2A | 82.0° | 55.0° |
| O5' | C5' | C4' | C3' | 58.6° | 175.0° |
| O5' | C5' | C4' | O4' | 178.8° | 69.6° |
| O5' | C5' | H1 | H2 | 121.2° | 120.0° |
| O5' | C5' | C4' | H3 | 62.3° | 52.8° |
| PA | O5' | C5' | C4' | 59.0° | 180.0° |
| O5' | PA | S1G | O2A | 127.5° | 120.0° |
| PA | O5' | C5' | H1 | 60.5° | 60.0° |
| PA | O5' | C5' | H2 | 178.7° | 59.9° |
| O5' | PA | S1G | H9 | 127.5° | 60.0° |
| O3G | PG | O2G | H12 | 120.5° | 60.0° |
| O2G | PG | O3G | H13 | 125.2° | 60.0° |
| C5' | C4' | C3' | C2' | 98.5° | 142.8° |
| C5' | C4' | C3' | O4' | 121.7° | 118.8° |
| C5' | C4' | C3' | H3 | 121.2° | 122.2° |
| C5' | C4' | O4' | H3 | 118.4° | 122.3° |
| C5' | C4' | C3' | O3' | 143.8° | 98.6° |
| C5' | C4' | O4' | C1' | 126.4° | 159.3° |
| C4' | C5' | H1 | H2 | 121.1° | 120.0° |
| C5' | C4' | C3' | H4 | 19.3° | 24.1° |
| N7 | C8 | N9 | H16 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 173.1° | 180.0° |
| C8 | N7 | C5 | C4 | 1.2° | 0.0° |
| N7 | C8 | N9 | C1' | 171.1° | 180.0° |
| N7 | C8 | N9 | C4 | 1.4° | 0.0° |
| C5 | N7 | C8 | N9 | 0.1° | 0.0° |
| N7 | C5 | C6 | N6 | 8.0° | 0.0° |
| N7 | C5 | C6 | C4 | 174.1° | 180.0° |
| N7 | C5 | C4 | N9 | 2.1° | 0.0° |
| N7 | C5 | C6 | N1 | 173.8° | 180.0° |
| N7 | C5 | C4 | N3 | 177.7° | 180.0° |
| C5 | N7 | C8 | H16 | 179.8° | 180.0° |
| C8 | N9 | C1' | C2' | 58.7° | 91.9° |
| C8 | N9 | C4 | C5 | 2.1° | 0.0° |
| C8 | N9 | C1' | C4 | 171.0° | 180.0° |
| C8 | N9 | C1' | O4' | 59.2° | 23.5° |
| C8 | N9 | C4 | N3 | 177.6° | 180.0° |
| C8 | N9 | C1' | H8 | 179.2° | 145.9° |
| O2A | PA | S1G | H9 | 0.0° | 180.0° |
| C3' | C2' | O2' | C1' | 110.6° | 114.7° |
| C3' | C2' | O2' | H6 | 123.7° | 122.6° |
| C3' | C2' | C1' | H6 | 116.8° | 118.6° |
| C2' | C3' | C4' | O3' | 117.7° | 118.6° |
| C2' | C3' | C4' | H4 | 117.8° | 118.8° |
| C2' | C3' | C4' | O4' | 23.2° | 24.0° |
| C2' | C3' | O3' | H4 | 123.7° | 122.8° |
| C3' | C2' | C1' | N9 | 157.8° | 142.8° |
| C3' | C2' | C1' | O4' | 38.7° | 24.0° |
| C2' | C3' | C4' | H3 | 140.3° | 94.9° |
| C2' | C3' | O3' | H5 | 180.0° | 65.4° |
| C3' | C2' | O2' | H7 | 180.0° | 61.4° |
| C3' | C2' | C1' | H8 | 79.5° | 94.9° |
| O2' | C2' | C1' | H6 | 126.6° | 122.7° |
| O2' | C2' | C3' | C4' | 155.0° | 118.6° |
| O2' | C2' | C3' | O3' | 37.3° | 0.0° |
| O2' | C2' | C1' | N9 | 85.7° | 98.5° |
| O2' | C2' | C1' | O4' | 155.2° | 142.6° |
| O2' | C2' | C3' | H4 | 87.2° | 122.7° |
| O2' | C2' | C1' | H8 | 37.1° | 23.8° |
| C1' | C2' | C3' | C4' | 36.3° | 0.0° |
| C2' | C1' | O4' | C4' | 25.4° | 40.5° |
| C1' | C2' | C3' | O3' | 81.3° | 118.6° |
| C2' | C1' | N9 | O4' | 117.8° | 115.4° |
| C2' | C1' | N9 | H8 | 122.2° | 122.3° |
| C2' | C1' | N9 | C4 | 112.3° | 88.2° |
| C2' | C1' | O4' | H8 | 117.1° | 118.8° |
| C1' | C2' | C3' | H4 | 154.1° | 118.6° |
| C1' | C2' | O2' | H7 | 69.5° | 176.1° |
| C3' | C4' | O4' | H3 | 116.3° | 118.9° |
| C4' | C3' | O3' | H4 | 123.5° | 122.6° |
| C3' | C4' | O4' | C1' | 1.2° | 40.5° |
| C3' | C4' | C5' | H1 | 178.3° | 65.0° |
| C3' | C4' | C5' | H2 | 61.0° | 55.0° |
| C4' | C3' | O3' | H5 | 67.2° | 180.0° |
| C4' | C3' | C2' | H6 | 80.4° | 118.8° |
| O4' | C4' | C3' | O3' | 94.5° | 142.6° |
| C4' | O4' | C1' | N9 | 148.7° | 159.4° |
| O4' | C4' | C5' | H1 | 61.6° | 50.4° |
| O4' | C4' | C5' | H2 | 59.1° | 170.3° |
| O4' | C4' | C3' | H4 | 141.0° | 94.7° |
| C4' | O4' | C1' | H8 | 91.7° | 78.3° |
| N6 | C6 | C5 | N1 | 178.1° | 180.0° |
| N6 | C6 | C5 | C4 | 177.9° | 180.0° |
| N6 | C6 | N1 | C2 | 176.2° | 180.0° |
| C6 | N6 | H14 | H15 | 120.0° | 179.9° |
| O3' | C3' | C4' | H3 | 22.6° | 23.6° |
| O3' | C3' | C2' | H6 | 161.9° | 122.6° |
| C6 | C5 | C4 | N9 | 173.2° | 180.0° |
| C6 | C5 | C4 | N3 | 2.4° | 0.0° |
| C5 | C6 | N1 | C2 | 2.0° | 0.0° |
| C5 | C6 | N6 | H14 | 178.1° | 0.1° |
| C5 | C6 | N6 | H15 | 58.1° | 180.0° |
| C5 | C4 | N9 | C1' | 170.4° | 180.0° |
| C5 | C4 | N9 | N3 | 175.6° | 180.0° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C5 | C4 | N3 | C2 | 2.8° | 0.0° |
| N9 | C1' | O4' | H8 | 119.6° | 122.3° |
| C1' | N9 | C4 | N3 | 5.2° | 0.0° |
| N9 | C1' | C2' | H6 | 41.0° | 24.2° |
| C1' | N9 | C8 | H16 | 8.9° | 0.0° |
| C4 | N9 | C1' | O4' | 129.8° | 156.4° |
| N9 | C4 | N3 | C2 | 171.9° | 180.0° |
| C4 | N9 | C1' | H8 | 9.8° | 34.1° |
| C4 | N9 | C8 | H16 | 178.5° | 180.0° |
| C1' | O4' | C4' | H3 | 115.2° | 78.3° |
| O4' | C1' | C2' | H6 | 78.1° | 94.7° |
| C6 | N1 | C2 | N3 | 1.6° | 0.0° |
| C6 | N1 | C2 | H10 | 178.4° | 180.0° |
| N1 | C6 | N6 | H14 | 0.0° | 180.0° |
| N1 | C6 | N6 | H15 | 120.0° | 0.0° |
| C4 | N3 | C2 | N1 | 0.8° | 0.0° |
| C4 | N3 | C2 | H10 | 179.2° | 180.0° |
| N1 | C2 | N3 | H10 | 180.0° | 180.0° |
| H1 | C5' | C4' | H3 | 57.3° | 172.8° |
| H2 | C5' | C4' | H3 | 178.1° | 67.3° |
| H3 | C4' | C3' | H4 | 101.8° | 146.3° |
| H4 | C3' | O3' | H5 | 56.3° | 57.3° |
| H4 | C3' | C2' | H6 | 37.3° | 0.1° |
| H6 | C2' | O2' | H7 | 56.3° | 61.1° |
| H6 | C2' | C1' | H8 | 163.7° | 146.5° |
