XTE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | doub | 1.22Å | 1.22Å | |
| C6 | N1 | sing | 1.35Å | 1.30Å | |
| C6 | C5 | sing | 1.41Å | 1.44Å | |
| N7 | C5 | sing | 1.35Å | 1.31Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.31Å | |
| C5 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| F46 | C44 | sing | 1.35Å | 1.28Å | |
| C44 | C6' | doub | 1.31Å | 1.28Å | |
| C8 | N9 | sing | 1.37Å | 1.31Å | Aromatic |
| C2 | N2 | sing | 1.37Å | 1.31Å | |
| C2 | N3 | doub | 1.31Å | 1.32Å | |
| C4 | N9 | sing | 1.37Å | 1.31Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.33Å | |
| N9 | C1' | sing | 1.47Å | 1.45Å | |
| C6' | C1' | sing | 1.52Å | 1.45Å | |
| C6' | C4' | sing | 1.51Å | 1.47Å | |
| O1A | PA | doub | 1.48Å | 1.48Å | |
| C1' | C2' | sing | 1.55Å | 1.52Å | |
| O5' | C5' | sing | 1.43Å | 1.39Å | |
| O5' | PA | sing | 1.61Å | 1.55Å | |
| O2A | PA | sing | 1.61Å | 1.47Å | |
| C5' | C4' | sing | 1.53Å | 1.50Å | |
| PA | O3A | sing | 1.61Å | 1.60Å | |
| C4' | C7' | sing | 1.47Å | 1.44Å | |
| C4' | C3' | sing | 1.54Å | 1.49Å | |
| C7' | N47 | trip | 1.14Å | 1.15Å | |
| C2' | C3' | sing | 1.55Å | 1.51Å | |
| C3' | O3' | sing | 1.43Å | 1.40Å | |
| O3A | PB | sing | 1.61Å | 1.62Å | |
| O2G | PG | doub | 1.48Å | 1.46Å | |
| O1B | PB | doub | 1.48Å | 1.49Å | |
| PB | O2B | sing | 1.61Å | 1.48Å | |
| PB | O3B | sing | 1.61Å | 1.58Å | |
| O3G | PG | sing | 1.61Å | 1.48Å | |
| PG | O3B | sing | 1.61Å | 1.57Å | |
| PG | O1G | sing | 1.61Å | 1.48Å | |
| C1' | H1 | sing | 1.09Å | 1.10Å | |
| C2' | H2 | sing | 1.09Å | 1.10Å | |
| C2' | H3 | sing | 1.09Å | 1.10Å | |
| C3' | H4 | sing | 1.09Å | 1.10Å | |
| C44 | H5 | sing | 1.08Å | 1.08Å | |
| C5' | H6 | sing | 1.09Å | 1.10Å | |
| C5' | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| O1G | H12 | sing | 0.97Å | 0.95Å | |
| O2A | H13 | sing | 0.97Å | 0.95Å | |
| O2B | H14 | sing | 0.97Å | 0.95Å | |
| O3' | H15 | sing | 0.97Å | 0.95Å | |
| O3G | H16 | sing | 0.97Å | 0.95Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | N1 | 121.0° | 120.8° |
| O6 | C6 | C5 | 121.4° | 120.8° |
| N1 | C6 | C5 | 117.7° | 118.4° |
| C6 | N1 | C2 | 122.1° | 120.3° |
| C6 | N1 | H17 | 119.0° | 119.8° |
| C6 | C5 | N7 | 135.0° | 134.1° |
| C6 | C5 | C4 | 118.0° | 118.6° |
| C5 | N7 | C8 | 108.0° | 109.3° |
| N7 | C5 | C4 | 107.0° | 107.3° |
| N7 | C8 | N9 | 109.9° | 109.8° |
| N7 | C8 | H8 | 125.0° | 125.1° |
| N1 | C2 | N2 | 115.7° | 119.0° |
| N1 | C2 | N3 | 124.6° | 121.9° |
| C2 | N1 | H17 | 118.9° | 119.9° |
| C5 | C4 | N9 | 105.4° | 106.1° |
| C5 | C4 | N3 | 118.6° | 119.7° |
| F46 | C44 | C6' | 115.7° | 120.0° |
| F46 | C44 | H5 | 122.1° | 120.0° |
| C44 | C6' | C1' | 119.7° | 126.4° |
| C44 | C6' | C4' | 122.7° | 126.4° |
| C6' | C44 | H5 | 122.2° | 120.0° |
| C8 | N9 | C4 | 109.7° | 107.5° |
| C8 | N9 | C1' | 124.8° | 126.3° |
| N9 | C8 | H8 | 125.0° | 125.1° |
| N2 | C2 | N3 | 119.7° | 119.0° |
| C2 | N2 | H9 | 120.0° | 120.0° |
| C2 | N2 | H10 | 120.0° | 120.0° |
| C2 | N3 | C4 | 119.0° | 121.1° |
| N9 | C4 | N3 | 136.0° | 134.2° |
| C4 | N9 | C1' | 125.5° | 126.3° |
| N9 | C1' | C6' | 109.2° | 110.6° |
| N9 | C1' | C2' | 106.3° | 110.4° |
| N9 | C1' | H1 | 113.6° | 110.4° |
| C1' | C6' | C4' | 117.5° | 107.3° |
| C6' | C1' | C2' | 100.7° | 104.4° |
| C6' | C1' | H1 | 113.6° | 110.4° |
| C6' | C4' | C5' | 114.7° | 110.0° |
| C6' | C4' | C7' | 103.7° | 109.9° |
| C6' | C4' | C3' | 102.1° | 106.9° |
| O1A | PA | O5' | 110.7° | 109.5° |
| O1A | PA | O2A | 111.2° | 109.5° |
| O1A | PA | O3A | 112.4° | 109.5° |
| C1' | C2' | C3' | 109.4° | 102.4° |
| C2' | C1' | H1 | 112.5° | 110.5° |
| C1' | C2' | H2 | 109.5° | 110.8° |
| C1' | C2' | H3 | 109.5° | 110.9° |
| C5' | O5' | PA | 113.4° | 123.0° |
| O5' | C5' | C4' | 108.8° | 109.5° |
| O5' | C5' | H6 | 109.6° | 109.5° |
| O5' | C5' | H7 | 109.6° | 109.4° |
| O5' | PA | O2A | 109.4° | 109.5° |
| O5' | PA | O3A | 105.1° | 109.5° |
| O2A | PA | O3A | 107.8° | 109.5° |
| PA | O2A | H13 | 109.5° | 114.0° |
| C5' | C4' | C7' | 107.9° | 109.9° |
| C5' | C4' | C3' | 114.0° | 110.0° |
| C4' | C5' | H6 | 109.6° | 109.5° |
| C4' | C5' | H7 | 109.6° | 109.5° |
| PA | O3A | PB | 126.1° | 134.0° |
| C7' | C4' | C3' | 114.1° | 110.0° |
| C4' | C7' | N47 | 176.9° | 179.9° |
| C4' | C3' | C2' | 106.9° | 103.8° |
| C4' | C3' | O3' | 109.9° | 110.6° |
| C4' | C3' | H4 | 109.6° | 110.7° |
| C2' | C3' | O3' | 110.1° | 110.6° |
| C3' | C2' | H2 | 109.5° | 110.8° |
| C3' | C2' | H3 | 109.5° | 110.8° |
| C2' | C3' | H4 | 109.3° | 110.5° |
| O3' | C3' | H4 | 110.9° | 110.5° |
| C3' | O3' | H15 | 109.5° | 114.0° |
| O3A | PB | O1B | 114.3° | 109.5° |
| O3A | PB | O2B | 111.4° | 109.5° |
| O3A | PB | O3B | 103.1° | 109.4° |
| O2G | PG | O3G | 113.1° | 109.5° |
| O2G | PG | O3B | 101.0° | 109.4° |
| O2G | PG | O1G | 114.3° | 109.5° |
| O1B | PB | O2B | 109.7° | 109.5° |
| O1B | PB | O3B | 109.5° | 109.5° |
| O2B | PB | O3B | 108.5° | 109.5° |
| PB | O2B | H14 | 109.5° | 114.0° |
| PB | O3B | PG | 120.9° | 134.0° |
| O3G | PG | O3B | 111.9° | 109.5° |
| O3G | PG | O1G | 107.8° | 109.5° |
| PG | O3G | H16 | 109.5° | 114.0° |
| O3B | PG | O1G | 108.5° | 109.5° |
| PG | O1G | H12 | 109.5° | 114.0° |
| H2 | C2' | H3 | 109.5° | 110.9° |
| H6 | C5' | H7 | 109.5° | 109.4° |
| H9 | N2 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | N1 | C5 | 179.3° | 179.9° |
| O6 | C6 | C5 | N7 | 0.5° | 0.1° |
| O6 | C6 | N1 | C2 | 179.8° | 179.9° |
| O6 | C6 | C5 | C4 | 179.2° | 180.0° |
| O6 | C6 | N1 | H17 | 0.2° | 0.0° |
| N1 | C6 | C5 | N7 | 179.9° | 180.0° |
| C6 | N1 | C2 | H17 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C6 | N1 | C2 | N2 | 179.6° | 179.7° |
| C6 | N1 | C2 | N3 | 0.6° | 0.3° |
| C6 | C5 | N7 | C4 | 179.8° | 179.9° |
| C6 | C5 | N7 | C8 | 179.6° | 179.9° |
| C5 | C6 | N1 | C2 | 0.5° | 0.0° |
| C6 | C5 | C4 | N9 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.6° | 0.2° |
| C5 | C6 | N1 | H17 | 179.5° | 180.0° |
| C5 | N7 | C8 | N9 | 0.4° | 0.0° |
| N7 | C5 | C4 | N9 | 0.2° | 0.0° |
| N7 | C5 | C4 | N3 | 179.6° | 179.8° |
| C5 | N7 | C8 | H8 | 179.6° | 180.0° |
| C8 | N7 | C5 | C4 | 0.1° | 0.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | C4 | 0.5° | 0.0° |
| N7 | C8 | N9 | C1' | 178.1° | 179.7° |
| N1 | C2 | N2 | N3 | 179.8° | 179.5° |
| N1 | C2 | N3 | C4 | 0.0° | 0.5° |
| N1 | C2 | N2 | H9 | 179.8° | 179.5° |
| N1 | C2 | N2 | H10 | 0.2° | 0.6° |
| C5 | C4 | N9 | C8 | 0.4° | 0.0° |
| C5 | C4 | N3 | C2 | 0.6° | 0.5° |
| C5 | C4 | N9 | N3 | 179.2° | 179.7° |
| C5 | C4 | N9 | C1' | 177.9° | 179.7° |
| F46 | C44 | C6' | H5 | 180.0° | 180.0° |
| F46 | C44 | C6' | C1' | 178.6° | 179.9° |
| F46 | C44 | C6' | C4' | 2.8° | 0.1° |
| C44 | C6' | C1' | N9 | 71.7° | 84.9° |
| C44 | C6' | C1' | C4' | 176.0° | 179.9° |
| C44 | C6' | C1' | C2' | 176.6° | 156.3° |
| C44 | C6' | C4' | C5' | 48.7° | 60.9° |
| C44 | C6' | C4' | C7' | 68.7° | 60.4° |
| C44 | C6' | C4' | C3' | 172.5° | 179.7° |
| C44 | C6' | C1' | H1 | 56.2° | 37.5° |
| C8 | N9 | C4 | C1' | 177.5° | 179.7° |
| C8 | N9 | C4 | N3 | 179.6° | 179.7° |
| C8 | N9 | C1' | C6' | 10.6° | 55.4° |
| C8 | N9 | C1' | C2' | 97.3° | 59.6° |
| C8 | N9 | C1' | H1 | 138.5° | 177.9° |
| N2 | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | N2 | H9 | H10 | 180.0° | 180.0° |
| N2 | C2 | N1 | H17 | 0.4° | 0.3° |
| C2 | N3 | C4 | N9 | 179.7° | 179.8° |
| N3 | C2 | N2 | H9 | 0.0° | 0.0° |
| N3 | C2 | N2 | H10 | 180.0° | 180.0° |
| N3 | C2 | N1 | H17 | 179.4° | 179.7° |
| C4 | N9 | C1' | C6' | 172.3° | 124.9° |
| C4 | N9 | C1' | C2' | 79.8° | 120.0° |
| C4 | N9 | C1' | H1 | 44.4° | 2.5° |
| C4 | N9 | C8 | H8 | 179.5° | 180.0° |
| N3 | C4 | N9 | C1' | 2.8° | 0.0° |
| N9 | C1' | C6' | C2' | 111.7° | 118.8° |
| N9 | C1' | C6' | H1 | 127.9° | 122.5° |
| N9 | C1' | C6' | C4' | 112.3° | 95.0° |
| N9 | C1' | C2' | H1 | 124.9° | 122.4° |
| N9 | C1' | C2' | C3' | 102.9° | 81.3° |
| N9 | C1' | C2' | H2 | 137.1° | 160.6° |
| N9 | C1' | C2' | H3 | 17.0° | 37.0° |
| C1' | N9 | C8 | H8 | 1.9° | 0.3° |
| C6' | C1' | C2' | H1 | 121.2° | 118.7° |
| C1' | C6' | C4' | C5' | 135.4° | 119.0° |
| C1' | C6' | C4' | C7' | 107.1° | 119.8° |
| C1' | C6' | C4' | C3' | 11.6° | 0.4° |
| C6' | C1' | C2' | C3' | 10.9° | 37.6° |
| C6' | C1' | C2' | H2 | 109.0° | 80.6° |
| C6' | C1' | C2' | H3 | 130.9° | 155.9° |
| C1' | C6' | C44 | H5 | 1.4° | 0.1° |
| C4' | C6' | C1' | C2' | 0.6° | 23.8° |
| C6' | C4' | C5' | O5' | 69.1° | 61.9° |
| C6' | C4' | C5' | C7' | 115.0° | 121.2° |
| C6' | C4' | C5' | C3' | 117.2° | 117.5° |
| C6' | C4' | C7' | C3' | 110.2° | 117.4° |
| C6' | C4' | C7' | N47 | 11.2° | 70.9° |
| C6' | C4' | C3' | C2' | 17.4° | 23.1° |
| C6' | C4' | C3' | O3' | 136.8° | 141.6° |
| C4' | C6' | C1' | H1 | 119.8° | 142.6° |
| C6' | C4' | C3' | H4 | 101.0° | 95.6° |
| C4' | C6' | C44 | H5 | 177.2° | 180.0° |
| C6' | C4' | C5' | H6 | 171.0° | 178.0° |
| C6' | C4' | C5' | H7 | 50.8° | 58.1° |
| O1A | PA | O5' | C5' | 143.5° | 55.0° |
| O1A | PA | O5' | O2A | 122.9° | 120.0° |
| O1A | PA | O5' | O3A | 121.6° | 120.0° |
| O1A | PA | O2A | O3A | 123.6° | 120.0° |
| O1A | PA | O3A | PB | 170.4° | 45.0° |
| O1A | PA | O2A | H13 | 0.0° | 180.0° |
| C1' | C2' | C3' | C4' | 18.6° | 37.0° |
| C1' | C2' | C3' | H2 | 120.0° | 118.2° |
| C1' | C2' | C3' | H3 | 120.0° | 118.3° |
| C1' | C2' | C3' | O3' | 137.9° | 155.6° |
| C1' | C2' | H2 | H3 | 120.0° | 123.6° |
| C1' | C2' | C3' | H4 | 100.0° | 81.7° |
| C5' | O5' | PA | O2A | 20.6° | 65.0° |
| O5' | C5' | C4' | H6 | 119.9° | 120.0° |
| O5' | C5' | C4' | H7 | 119.9° | 120.0° |
| C5' | O5' | PA | O3A | 94.9° | 175.0° |
| O5' | C5' | C4' | C7' | 176.0° | 59.3° |
| O5' | C5' | C4' | C3' | 48.1° | 179.4° |
| O5' | C5' | H6 | H7 | 120.3° | 120.0° |
| O5' | PA | O2A | O3A | 113.8° | 120.0° |
| PA | O5' | C5' | C4' | 161.2° | 180.0° |
| O5' | PA | O3A | PB | 50.0° | 165.0° |
| PA | O5' | C5' | H6 | 41.3° | 60.0° |
| PA | O5' | C5' | H7 | 78.9° | 60.0° |
| O5' | PA | O2A | H13 | 122.6° | 60.0° |
| O2A | PA | O3A | PB | 66.7° | 75.0° |
| C5' | C4' | C7' | C3' | 127.8° | 121.3° |
| C5' | C4' | C7' | N47 | 133.3° | 167.8° |
| C5' | C4' | C3' | C2' | 141.6° | 142.5° |
| C5' | C4' | C3' | O3' | 98.9° | 98.9° |
| C5' | C4' | C3' | H4 | 23.2° | 23.9° |
| C4' | C5' | H6 | H7 | 120.3° | 120.0° |
| PA | O3A | PB | O1B | 26.9° | 40.0° |
| PA | O3A | PB | O2B | 98.2° | 80.0° |
| PA | O3A | PB | O3B | 145.7° | 160.0° |
| O3A | PA | O2A | H13 | 123.6° | 60.0° |
| C7' | C4' | C3' | C2' | 93.7° | 96.3° |
| C7' | C4' | C3' | O3' | 25.7° | 22.3° |
| C7' | C4' | C3' | H4 | 147.8° | 145.1° |
| C7' | C4' | C5' | H6 | 56.1° | 60.7° |
| C7' | C4' | C5' | H7 | 64.2° | 179.3° |
| C3' | C4' | C7' | N47 | 98.9° | 46.5° |
| C4' | C3' | C2' | O3' | 119.3° | 118.6° |
| C4' | C3' | C2' | H4 | 118.6° | 118.7° |
| C4' | C3' | O3' | H4 | 121.4° | 122.9° |
| C4' | C3' | C2' | H2 | 101.4° | 81.1° |
| C4' | C3' | C2' | H3 | 138.5° | 155.3° |
| C3' | C4' | C5' | H6 | 71.8° | 60.5° |
| C3' | C4' | C5' | H7 | 168.0° | 59.4° |
| C4' | C3' | O3' | H15 | 180.0° | 175.8° |
| C2' | C3' | O3' | H4 | 121.2° | 122.7° |
| C3' | C2' | C1' | H1 | 132.1° | 156.3° |
| C3' | C2' | H2 | H3 | 120.0° | 123.5° |
| C2' | C3' | O3' | H15 | 62.5° | 61.5° |
| O3' | C3' | C2' | H2 | 17.9° | 37.5° |
| O3' | C3' | C2' | H3 | 102.1° | 86.1° |
| O3A | PB | O1B | O2B | 126.0° | 120.0° |
| O3A | PB | O1B | O3B | 115.1° | 120.0° |
| O3A | PB | O2B | O3B | 112.8° | 120.0° |
| O3A | PB | O3B | PG | 30.4° | 165.0° |
| O3A | PB | O2B | H14 | 127.6° | 60.0° |
| O2G | PG | O3B | PB | 42.3° | 45.0° |
| O2G | PG | O3G | O3B | 113.3° | 119.9° |
| O2G | PG | O3G | O1G | 127.4° | 120.0° |
| O2G | PG | O3B | O1G | 120.5° | 120.0° |
| O2G | PG | O1G | H12 | 0.0° | 180.0° |
| O2G | PG | O3G | H16 | 0.0° | 60.1° |
| O1B | PB | O2B | O3B | 119.6° | 120.0° |
| O1B | PB | O3B | PG | 91.7° | 45.0° |
| O1B | PB | O2B | H14 | 0.0° | 180.0° |
| O2B | PB | O3B | PG | 148.6° | 75.0° |
| PB | O3B | PG | O3G | 78.3° | 165.0° |
| PB | O3B | PG | O1G | 162.8° | 75.0° |
| O3B | PB | O2B | H14 | 119.6° | 59.9° |
| O3G | PG | O3B | O1G | 118.9° | 120.1° |
| O3G | PG | O1G | H12 | 126.7° | 60.0° |
| O3B | PG | O1G | H12 | 111.9° | 60.0° |
| O3B | PG | O3G | H16 | 113.3° | 180.0° |
| O1G | PG | O3G | H16 | 127.4° | 59.9° |
| H1 | C1' | C2' | H2 | 12.2° | 38.2° |
| H1 | C1' | C2' | H3 | 107.9° | 85.4° |
| H2 | C2' | C3' | H4 | 140.0° | 160.2° |
| H3 | C2' | C3' | H4 | 20.0° | 36.6° |
| H4 | C3' | O3' | H15 | 58.6° | 61.3° |
