QTP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.51Å | 1.37Å | |
| C1 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.48Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.47Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.36Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.36Å | Aromatic |
| C4 | N9 | sing | 1.38Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| N9 | C1' | sing | 1.46Å | 1.48Å | |
| C1' | C2' | sing | 1.54Å | 1.54Å | |
| C1' | O4' | sing | 1.45Å | 1.42Å | |
| C2' | C3' | sing | 1.54Å | 1.52Å | |
| O1A | PA | doub | 1.48Å | 1.48Å | |
| O4' | C4' | sing | 1.45Å | 1.45Å | |
| C3' | C4' | sing | 1.54Å | 1.51Å | |
| C3' | O3' | sing | 1.43Å | 1.44Å | |
| O5' | PA | sing | 1.61Å | 1.61Å | |
| O5' | C5' | sing | 1.43Å | 1.43Å | |
| O3A | PA | sing | 1.61Å | 1.61Å | |
| O3A | PB | sing | 1.61Å | 1.61Å | |
| O1B | PB | doub | 1.48Å | 1.51Å | |
| PA | O2A | sing | 1.61Å | 1.50Å | |
| C4' | C5' | sing | 1.53Å | 1.53Å | |
| O3G | PG | doub | 1.48Å | 1.50Å | |
| O3B | PB | sing | 1.61Å | 1.61Å | |
| O3B | PG | sing | 1.61Å | 1.62Å | |
| PB | O2B | sing | 1.61Å | 1.51Å | |
| PG | O1G | sing | 1.61Å | 1.51Å | |
| PG | O2G | sing | 1.61Å | 1.50Å | |
| O2A | H1 | sing | 0.97Å | 0.95Å | |
| O2B | H2 | sing | 0.97Å | 0.95Å | |
| O2G | H3 | sing | 0.97Å | 0.95Å | |
| O1G | H4 | sing | 0.97Å | 0.95Å | |
| C5' | H5 | sing | 1.09Å | 1.10Å | |
| C5' | H6 | sing | 1.09Å | 1.10Å | |
| C4' | H7 | sing | 1.09Å | 1.10Å | |
| C3' | H8 | sing | 1.09Å | 1.10Å | |
| O3' | H9 | sing | 0.97Å | 0.95Å | |
| C2' | H10 | sing | 1.09Å | 1.10Å | |
| C2' | H11 | sing | 1.09Å | 1.10Å | |
| C1' | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C1 | 122.8° | 120.9° |
| C7 | C6 | C5 | 119.9° | 121.0° |
| C6 | C7 | H16 | 109.5° | 109.5° |
| C6 | C7 | H17 | 109.5° | 109.5° |
| C6 | C7 | H18 | 109.5° | 109.5° |
| C6 | C1 | C2 | 122.4° | 119.5° |
| C1 | C6 | C5 | 117.3° | 118.1° |
| C6 | C1 | H15 | 118.8° | 120.2° |
| C1 | C2 | N3 | 122.9° | 121.4° |
| C1 | C2 | H14 | 118.6° | 119.3° |
| C2 | C1 | H15 | 118.8° | 120.3° |
| C6 | C5 | N7 | 135.9° | 133.8° |
| C6 | C5 | C4 | 117.2° | 119.0° |
| C2 | N3 | C4 | 120.5° | 121.6° |
| N3 | C2 | H14 | 118.6° | 119.3° |
| N7 | C5 | C4 | 106.9° | 107.2° |
| C5 | N7 | C8 | 107.6° | 109.5° |
| C5 | C4 | N3 | 119.7° | 120.4° |
| C5 | C4 | N9 | 105.6° | 105.8° |
| N3 | C4 | N9 | 134.7° | 133.8° |
| N7 | C8 | N9 | 110.4° | 110.1° |
| N7 | C8 | H13 | 124.8° | 124.9° |
| C4 | N9 | C8 | 109.5° | 107.4° |
| C4 | N9 | C1' | 124.7° | 126.3° |
| C8 | N9 | C1' | 125.8° | 126.3° |
| N9 | C8 | H13 | 124.8° | 125.0° |
| N9 | C1' | C2' | 108.0° | 110.4° |
| N9 | C1' | O4' | 106.7° | 110.4° |
| N9 | C1' | H12 | 111.7° | 110.4° |
| C2' | C1' | O4' | 106.5° | 104.8° |
| C1' | C2' | C3' | 102.9° | 104.1° |
| C1' | C2' | H10 | 111.1° | 110.5° |
| C1' | C2' | H11 | 111.1° | 110.6° |
| C2' | C1' | H12 | 110.9° | 110.4° |
| C1' | O4' | C4' | 110.0° | 105.2° |
| O4' | C1' | H12 | 112.7° | 110.3° |
| C2' | C3' | C4' | 102.0° | 104.1° |
| C2' | C3' | O3' | 114.2° | 110.5° |
| C2' | C3' | H8 | 108.2° | 110.7° |
| C3' | C2' | H10 | 111.1° | 110.5° |
| C3' | C2' | H11 | 111.1° | 110.5° |
| O1A | PA | O5' | 107.7° | 109.5° |
| O1A | PA | O3A | 99.4° | 109.5° |
| O1A | PA | O2A | 123.0° | 109.4° |
| O4' | C4' | C3' | 104.4° | 104.8° |
| O4' | C4' | C5' | 111.4° | 110.4° |
| O4' | C4' | H7 | 110.0° | 110.4° |
| C4' | C3' | O3' | 114.5° | 110.5° |
| C3' | C4' | C5' | 113.2° | 110.4° |
| C3' | C4' | H7 | 109.1° | 110.4° |
| C4' | C3' | H8 | 108.3° | 110.5° |
| O3' | C3' | H8 | 109.3° | 110.5° |
| C3' | O3' | H9 | 109.5° | 114.0° |
| PA | O5' | C5' | 121.8° | 123.0° |
| O5' | PA | O3A | 106.2° | 109.5° |
| O5' | PA | O2A | 109.3° | 109.5° |
| O5' | C5' | C4' | 107.8° | 109.5° |
| O5' | C5' | H5 | 109.9° | 109.5° |
| O5' | C5' | H6 | 109.9° | 109.4° |
| PA | O3A | PB | 130.6° | 134.0° |
| O3A | PA | O2A | 109.8° | 109.5° |
| O3A | PB | O1B | 106.0° | 109.4° |
| O3A | PB | O3B | 97.3° | 109.5° |
| O3A | PB | O2B | 113.8° | 109.5° |
| O1B | PB | O3B | 107.0° | 109.5° |
| O1B | PB | O2B | 118.7° | 109.5° |
| PA | O2A | H1 | 109.5° | 114.0° |
| C4' | C5' | H5 | 109.9° | 109.5° |
| C4' | C5' | H6 | 109.9° | 109.5° |
| C5' | C4' | H7 | 108.7° | 110.4° |
| O3G | PG | O3B | 99.9° | 109.5° |
| O3G | PG | O1G | 113.5° | 109.5° |
| O3G | PG | O2G | 115.9° | 109.5° |
| PB | O3B | PG | 127.9° | 134.0° |
| O3B | PB | O2B | 111.7° | 109.5° |
| O3B | PG | O1G | 109.3° | 109.5° |
| O3B | PG | O2G | 102.2° | 109.5° |
| PB | O2B | H2 | 109.5° | 114.0° |
| O1G | PG | O2G | 114.1° | 109.5° |
| PG | O1G | H4 | 109.5° | 114.0° |
| PG | O2G | H3 | 109.5° | 114.0° |
| H5 | C5' | H6 | 109.5° | 109.4° |
| H10 | C2' | H11 | 109.5° | 110.4° |
| H16 | C7 | H17 | 109.4° | 109.5° |
| H16 | C7 | H18 | 109.4° | 109.5° |
| H17 | C7 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C1 | C5 | 179.9° | 179.5° |
| C7 | C6 | C1 | C2 | 179.8° | 180.0° |
| C7 | C6 | C5 | N7 | 0.1° | 0.3° |
| C7 | C6 | C5 | C4 | 179.4° | 179.9° |
| C7 | C6 | C1 | H15 | 0.2° | 0.5° |
| C6 | C7 | H16 | H17 | 120.0° | 120.0° |
| C6 | C7 | H16 | H18 | 120.0° | 120.0° |
| C6 | C7 | H17 | H18 | 120.0° | 120.0° |
| C6 | C1 | C2 | H15 | 180.0° | 179.5° |
| C6 | C1 | C2 | N3 | 0.5° | 0.3° |
| C1 | C6 | C5 | N7 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.5° | 0.4° |
| C6 | C1 | C2 | H14 | 179.5° | 179.8° |
| C1 | C6 | C7 | H16 | 89.9° | 90.0° |
| C1 | C6 | C7 | H17 | 150.1° | 150.0° |
| C1 | C6 | C7 | H18 | 30.0° | 30.1° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C1 | C2 | N3 | H14 | 180.0° | 180.0° |
| C1 | C2 | N3 | C4 | 0.2° | 0.0° |
| C6 | C5 | N7 | C4 | 179.6° | 179.8° |
| C6 | C5 | C4 | N3 | 1.1° | 0.2° |
| C6 | C5 | N7 | C8 | 179.8° | 180.0° |
| C6 | C5 | C4 | N9 | 179.4° | 179.8° |
| C5 | C6 | C1 | H15 | 179.7° | 180.0° |
| C5 | C6 | C7 | H16 | 90.0° | 89.5° |
| C5 | C6 | C7 | H17 | 30.1° | 30.5° |
| C5 | C6 | C7 | H18 | 150.1° | 150.4° |
| C2 | N3 | C4 | C5 | 1.0° | 0.0° |
| C2 | N3 | C4 | N9 | 179.7° | 180.0° |
| N3 | C2 | C1 | H15 | 179.5° | 179.8° |
| N7 | C5 | C4 | N3 | 179.2° | 180.0° |
| N7 | C5 | C4 | N9 | 0.3° | 0.0° |
| C5 | N7 | C8 | N9 | 0.7° | 0.5° |
| C5 | N7 | C8 | H13 | 179.3° | 180.0° |
| C5 | C4 | N3 | N9 | 179.3° | 180.0° |
| C4 | C5 | N7 | C8 | 0.3° | 0.3° |
| C5 | C4 | N9 | C8 | 0.7° | 0.3° |
| C5 | C4 | N9 | C1' | 178.6° | 180.0° |
| N3 | C4 | N9 | C8 | 178.7° | 179.8° |
| N3 | C4 | N9 | C1' | 0.8° | 0.0° |
| C4 | N3 | C2 | H14 | 179.8° | 180.0° |
| N7 | C8 | N9 | C4 | 0.9° | 0.5° |
| N7 | C8 | N9 | H13 | 180.0° | 179.5° |
| N7 | C8 | N9 | C1' | 178.8° | 179.8° |
| C4 | N9 | C8 | C1' | 177.9° | 179.8° |
| C4 | N9 | C1' | C2' | 77.5° | 85.0° |
| C4 | N9 | C1' | O4' | 168.3° | 159.6° |
| C4 | N9 | C1' | H12 | 44.7° | 37.3° |
| C4 | N9 | C8 | H13 | 179.1° | 180.0° |
| C8 | N9 | C1' | C2' | 100.1° | 95.3° |
| C8 | N9 | C1' | O4' | 14.1° | 20.2° |
| C8 | N9 | C1' | H12 | 137.7° | 142.4° |
| N9 | C1' | C2' | O4' | 114.3° | 118.9° |
| N9 | C1' | C2' | H12 | 122.7° | 122.4° |
| N9 | C1' | O4' | H12 | 123.0° | 122.3° |
| N9 | C1' | C2' | C3' | 94.1° | 142.8° |
| N9 | C1' | O4' | C4' | 118.0° | 159.3° |
| N9 | C1' | C2' | H10 | 147.0° | 24.1° |
| N9 | C1' | C2' | H11 | 24.8° | 98.5° |
| C1' | N9 | C8 | H13 | 1.2° | 0.3° |
| C2' | C1' | O4' | H12 | 121.9° | 118.8° |
| C1' | C2' | C3' | H10 | 118.9° | 118.7° |
| C1' | C2' | C3' | H11 | 119.0° | 118.8° |
| C2' | C1' | O4' | C4' | 2.9° | 40.4° |
| C1' | C2' | C3' | C4' | 34.2° | 0.0° |
| C1' | C2' | C3' | O3' | 158.3° | 118.6° |
| C1' | C2' | C3' | H8 | 79.8° | 118.7° |
| C1' | C2' | H10 | H11 | 123.1° | 122.8° |
| O4' | C1' | C2' | C3' | 20.2° | 23.9° |
| C1' | O4' | C4' | C3' | 25.1° | 40.4° |
| C1' | O4' | C4' | C5' | 147.6° | 159.3° |
| C1' | O4' | C4' | H7 | 91.7° | 78.4° |
| O4' | C1' | C2' | H10 | 98.7° | 94.7° |
| O4' | C1' | C2' | H11 | 139.1° | 142.6° |
| C2' | C3' | C4' | O4' | 36.7° | 23.9° |
| C2' | C3' | C4' | O3' | 123.8° | 118.6° |
| C2' | C3' | C4' | H8 | 114.0° | 118.8° |
| C2' | C3' | O3' | H8 | 121.3° | 122.8° |
| C2' | C3' | C4' | C5' | 158.0° | 142.8° |
| C2' | C3' | C4' | H7 | 80.8° | 94.9° |
| C2' | C3' | O3' | H9 | 126.7° | 65.4° |
| C3' | C2' | H10 | H11 | 123.0° | 122.5° |
| C3' | C2' | C1' | H12 | 143.2° | 94.9° |
| O1A | PA | O5' | O3A | 105.8° | 120.0° |
| O1A | PA | O5' | O2A | 135.8° | 119.9° |
| O1A | PA | O5' | C5' | 173.4° | 55.0° |
| O1A | PA | O3A | O2A | 130.3° | 119.9° |
| O1A | PA | O3A | PB | 173.3° | 44.9° |
| O1A | PA | O2A | H1 | 0.0° | 180.0° |
| O4' | C4' | C3' | C5' | 121.3° | 118.8° |
| O4' | C4' | C3' | H7 | 117.5° | 118.9° |
| O4' | C4' | C3' | O3' | 160.5° | 142.6° |
| O4' | C4' | C5' | O5' | 50.4° | 68.0° |
| O4' | C4' | C5' | H7 | 121.3° | 122.3° |
| O4' | C4' | C5' | H5 | 170.1° | 52.0° |
| O4' | C4' | C5' | H6 | 69.3° | 172.0° |
| O4' | C4' | C3' | H8 | 77.3° | 94.9° |
| C4' | O4' | C1' | H12 | 119.0° | 78.4° |
| C4' | C3' | O3' | H8 | 121.6° | 122.5° |
| C3' | C4' | C5' | O5' | 66.9° | 176.6° |
| C3' | C4' | C5' | H7 | 121.4° | 122.3° |
| C3' | C4' | C5' | H5 | 52.8° | 63.4° |
| C3' | C4' | C5' | H6 | 173.4° | 56.6° |
| C4' | C3' | O3' | H9 | 116.3° | 180.0° |
| C4' | C3' | C2' | H10 | 84.7° | 118.7° |
| C4' | C3' | C2' | H11 | 153.2° | 118.8° |
| O3' | C3' | C4' | C5' | 78.2° | 98.6° |
| O3' | C3' | C4' | H7 | 43.0° | 23.7° |
| O3' | C3' | C2' | H10 | 39.4° | 122.7° |
| O3' | C3' | C2' | H11 | 82.7° | 0.2° |
| O5' | PA | O3A | O2A | 118.1° | 120.0° |
| O5' | PA | O3A | PB | 75.1° | 165.0° |
| PA | O5' | C5' | C4' | 143.7° | 180.0° |
| O5' | PA | O2A | H1 | 127.7° | 60.1° |
| PA | O5' | C5' | H5 | 23.9° | 60.0° |
| PA | O5' | C5' | H6 | 96.6° | 60.0° |
| C5' | O5' | PA | O3A | 80.8° | 175.0° |
| C5' | O5' | PA | O2A | 37.6° | 64.9° |
| O5' | C5' | C4' | H5 | 119.7° | 120.0° |
| O5' | C5' | C4' | H6 | 119.8° | 120.0° |
| O5' | C5' | H5 | H6 | 120.8° | 120.0° |
| O5' | C5' | C4' | H7 | 171.7° | 54.3° |
| PA | O3A | PB | O1B | 119.7° | 45.0° |
| PA | O3A | PB | O3B | 130.2° | 165.0° |
| PA | O3A | PB | O2B | 12.6° | 75.0° |
| O3A | PA | O2A | H1 | 116.2° | 60.0° |
| O3A | PB | O1B | O3B | 103.0° | 120.0° |
| O3A | PB | O1B | O2B | 129.5° | 120.0° |
| PB | O3A | PA | O2A | 43.0° | 75.0° |
| O3A | PB | O3B | O2B | 119.2° | 120.0° |
| O3A | PB | O3B | PG | 88.7° | 160.0° |
| O3A | PB | O2B | H2 | 125.8° | 60.1° |
| O1B | PB | O3B | O2B | 131.5° | 120.0° |
| O1B | PB | O3B | PG | 162.0° | 40.0° |
| O1B | PB | O2B | H2 | 0.0° | 180.0° |
| C4' | C5' | H5 | H6 | 120.8° | 120.0° |
| C5' | C4' | C3' | H8 | 44.0° | 24.0° |
| O3G | PG | O3B | PB | 133.1° | 45.0° |
| O3G | PG | O3B | O1G | 119.4° | 120.0° |
| O3G | PG | O3B | O2G | 119.4° | 120.0° |
| O3G | PG | O1G | O2G | 135.8° | 120.0° |
| O3G | PG | O2G | H3 | 0.0° | 60.0° |
| O3G | PG | O1G | H4 | 0.0° | 180.0° |
| PB | O3B | PG | O1G | 13.8° | 75.0° |
| PB | O3B | PG | O2G | 107.5° | 165.0° |
| O3B | PB | O2B | H2 | 125.3° | 59.9° |
| PG | O3B | PB | O2B | 30.5° | 80.0° |
| O3B | PG | O1G | O2G | 113.7° | 120.0° |
| O3B | PG | O2G | H3 | 107.4° | 180.0° |
| O3B | PG | O1G | H4 | 110.5° | 60.0° |
| O1G | PG | O2G | H3 | 134.7° | 60.0° |
| O2G | PG | O1G | H4 | 135.8° | 60.0° |
| H5 | C5' | C4' | H7 | 68.5° | 174.3° |
| H6 | C5' | C4' | H7 | 52.0° | 65.7° |
| H7 | C4' | C3' | H8 | 165.2° | 146.2° |
| H8 | C3' | O3' | H9 | 5.4° | 57.5° |
| H8 | C3' | C2' | H10 | 161.3° | 0.0° |
| H8 | C3' | C2' | H11 | 39.1° | 122.5° |
| H10 | C2' | C1' | H12 | 24.3° | 146.5° |
| H11 | C2' | C1' | H12 | 97.9° | 23.8° |
| H14 | C2 | C1 | H15 | 0.5° | 0.2° |
| H16 | C7 | H17 | H18 | 119.9° | 120.0° |
