AQP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.31Å | |
| N6 | HN61 | sing | 0.97Å | 1.00Å | |
| N6 | HN62 | sing | 0.97Å | 1.00Å | |
| C6 | N1 | doub | 1.33Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.46Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.40Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | sing | 1.33Å | 1.43Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| N9 | C1' | sing | 1.46Å | 1.50Å | |
| C8 | N7 | doub | 1.30Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | sing | 1.35Å | 1.40Å | Aromatic |
| C1' | O4' | sing | 1.44Å | 1.35Å | |
| C1' | C2' | sing | 1.54Å | 1.50Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| O4' | C4' | sing | 1.44Å | 1.45Å | |
| C4' | C5' | sing | 1.53Å | 1.45Å | |
| C4' | C3' | sing | 1.54Å | 1.55Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C5' | O5' | sing | 1.43Å | 1.44Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| O5' | PA | sing | 1.61Å | 1.54Å | |
| PA | O1A | sing | 1.61Å | 1.44Å | |
| PA | O2A | doub | 1.48Å | 1.45Å | |
| PA | O3A | sing | 1.61Å | 1.55Å | |
| O1A | H1A | sing | 0.97Å | 0.95Å | |
| O3A | PB | sing | 1.61Å | 1.58Å | |
| PB | O2B | sing | 1.61Å | 1.54Å | |
| PB | O1B | doub | 1.48Å | 1.51Å | |
| PB | O3B | sing | 1.61Å | 1.62Å | |
| O2B | H2B | sing | 0.97Å | 0.95Å | |
| O3B | PG | sing | 1.61Å | 1.54Å | |
| PG | O2G | sing | 1.61Å | 1.49Å | |
| PG | O1G | doub | 1.48Å | 1.46Å | |
| PG | O3G | sing | 1.61Å | 1.47Å | |
| O2G | H2G | sing | 0.97Å | 0.95Å | |
| O3G | PD | sing | 1.61Å | 1.62Å | |
| PD | O2D | sing | 1.61Å | 1.48Å | |
| PD | O1D | sing | 1.61Å | 1.49Å | |
| PD | O3D | doub | 1.48Å | 1.51Å | |
| O2D | H2D | sing | 0.97Å | 0.95Å | |
| O1D | H1D | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.43Å | 1.42Å | |
| C3' | C2' | sing | 1.55Å | 1.52Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | H1 | sing | 0.97Å | 0.95Å | |
| C2' | O2' | sing | 1.43Å | 1.37Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| O2' | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N6 | HN61 | 109.4° | 120.1° |
| C6 | N6 | HN62 | 109.5° | 120.0° |
| N6 | C6 | N1 | 119.1° | 120.8° |
| N6 | C6 | C5 | 124.5° | 120.8° |
| HN61 | N6 | HN62 | 109.5° | 119.9° |
| N1 | C6 | C5 | 116.3° | 118.4° |
| C6 | N1 | C2 | 125.5° | 121.2° |
| C6 | C5 | C4 | 117.4° | 118.2° |
| C6 | C5 | N7 | 131.5° | 134.7° |
| N1 | C2 | N3 | 117.6° | 122.5° |
| N1 | C2 | H2 | 121.2° | 118.8° |
| N3 | C2 | H2 | 121.2° | 118.7° |
| C2 | N3 | C4 | 120.0° | 120.6° |
| N3 | C4 | N9 | 131.0° | 134.9° |
| N3 | C4 | C5 | 123.2° | 119.1° |
| N9 | C4 | C5 | 105.8° | 106.0° |
| C4 | N9 | C8 | 107.0° | 107.5° |
| C4 | N9 | C1' | 126.3° | 126.2° |
| C4 | C5 | N7 | 111.0° | 107.1° |
| C8 | N9 | C1' | 126.7° | 126.3° |
| N9 | C8 | N7 | 112.4° | 110.0° |
| N9 | C8 | H8 | 123.8° | 125.0° |
| N9 | C1' | O4' | 102.4° | 110.4° |
| N9 | C1' | C2' | 113.2° | 110.4° |
| N9 | C1' | H1' | 109.3° | 110.4° |
| N7 | C8 | H8 | 123.8° | 125.0° |
| C8 | N7 | C5 | 103.7° | 109.4° |
| O4' | C1' | C2' | 101.0° | 104.8° |
| O4' | C1' | H1' | 120.1° | 110.4° |
| C1' | O4' | C4' | 113.5° | 105.3° |
| C2' | C1' | H1' | 110.6° | 110.4° |
| C1' | C2' | C3' | 106.6° | 104.0° |
| C1' | C2' | O2' | 112.9° | 110.8° |
| C1' | C2' | H2' | 115.1° | 110.4° |
| O4' | C4' | C5' | 112.8° | 110.4° |
| O4' | C4' | C3' | 105.5° | 104.8° |
| O4' | C4' | H4' | 114.1° | 110.4° |
| C5' | C4' | C3' | 119.3° | 110.5° |
| C5' | C4' | H4' | 98.4° | 110.3° |
| C4' | C5' | O5' | 107.3° | 109.5° |
| C4' | C5' | H5'1 | 110.7° | 109.5° |
| C4' | C5' | H5'2 | 110.2° | 109.4° |
| C3' | C4' | H4' | 106.7° | 110.4° |
| C4' | C3' | O3' | 114.0° | 110.5° |
| C4' | C3' | C2' | 98.1° | 104.1° |
| C4' | C3' | H3' | 117.1° | 110.5° |
| O5' | C5' | H5'1 | 110.7° | 109.5° |
| O5' | C5' | H5'2 | 110.2° | 109.5° |
| C5' | O5' | PA | 122.8° | 106.8° |
| H5'1 | C5' | H5'2 | 107.8° | 109.4° |
| O5' | PA | O1A | 109.4° | 109.4° |
| O5' | PA | O2A | 107.6° | 109.5° |
| O5' | PA | O3A | 104.9° | 109.4° |
| O1A | PA | O2A | 116.5° | 109.5° |
| O1A | PA | O3A | 107.7° | 109.4° |
| PA | O1A | H1A | 109.5° | 106.8° |
| O2A | PA | O3A | 110.1° | 109.5° |
| PA | O3A | PB | 127.9° | 106.8° |
| O3A | PB | O2B | 113.9° | 109.5° |
| O3A | PB | O1B | 107.8° | 109.5° |
| O3A | PB | O3B | 95.7° | 109.5° |
| O2B | PB | O1B | 107.0° | 109.5° |
| O2B | PB | O3B | 118.3° | 109.5° |
| PB | O2B | H2B | 109.5° | 106.8° |
| O1B | PB | O3B | 113.5° | 109.4° |
| PB | O3B | PG | 135.0° | 106.8° |
| O3B | PG | O2G | 114.0° | 109.5° |
| O3B | PG | O1G | 107.0° | 109.5° |
| O3B | PG | O3G | 101.8° | 109.5° |
| O2G | PG | O1G | 113.0° | 109.5° |
| O2G | PG | O3G | 112.9° | 109.5° |
| PG | O2G | H2G | 109.5° | 106.8° |
| O1G | PG | O3G | 107.4° | 109.5° |
| PG | O3G | PD | 132.0° | 106.8° |
| O3G | PD | O2D | 110.5° | 109.5° |
| O3G | PD | O1D | 111.4° | 109.5° |
| O3G | PD | O3D | 108.4° | 109.5° |
| O2D | PD | O1D | 108.3° | 109.4° |
| O2D | PD | O3D | 108.5° | 109.5° |
| PD | O2D | H2D | 109.5° | 106.8° |
| O1D | PD | O3D | 109.7° | 109.5° |
| PD | O1D | H1D | 109.5° | 106.8° |
| O3' | C3' | C2' | 117.4° | 110.5° |
| O3' | C3' | H3' | 97.7° | 110.4° |
| C3' | O3' | H1 | 109.5° | 106.8° |
| C2' | C3' | H3' | 113.7° | 110.6° |
| C3' | C2' | O2' | 122.2° | 110.5° |
| C3' | C2' | H2' | 103.7° | 110.5° |
| O2' | C2' | H2' | 95.8° | 110.4° |
| C2' | O2' | H3 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N6 | HN61 | HN62 | 120.1° | 179.7° |
| N6 | C6 | N1 | C5 | 179.7° | 179.8° |
| N6 | C6 | N1 | C2 | 179.2° | 180.0° |
| N6 | C6 | C5 | C4 | 179.0° | 179.7° |
| N6 | C6 | C5 | N7 | 0.9° | 0.7° |
| HN61 | N6 | C6 | N1 | 17.3° | 0.0° |
| HN61 | N6 | C6 | C5 | 162.9° | 179.8° |
| HN62 | N6 | C6 | N1 | 137.4° | 179.7° |
| HN62 | N6 | C6 | C5 | 42.9° | 0.5° |
| C6 | N1 | C2 | N3 | 2.0° | 0.1° |
| C6 | N1 | C2 | H2 | 178.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.7° | 0.5° |
| N1 | C6 | C5 | N7 | 179.4° | 179.5° |
| C5 | C6 | N1 | C2 | 1.0° | 0.2° |
| C6 | C5 | C4 | N3 | 1.5° | 0.5° |
| C6 | C5 | C4 | N9 | 179.0° | 179.7° |
| C6 | C5 | C4 | N7 | 179.9° | 179.3° |
| C6 | C5 | N7 | C8 | 179.2° | 179.5° |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 1.2° | 0.1° |
| C2 | N3 | C4 | N9 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.5° | 0.2° |
| H2 | C2 | N3 | C4 | 178.8° | 180.0° |
| N3 | C4 | N9 | C5 | 179.5° | 179.8° |
| N3 | C4 | N9 | C8 | 178.7° | 180.0° |
| N3 | C4 | N9 | C1' | 1.4° | 0.0° |
| N3 | C4 | C5 | N7 | 178.6° | 179.8° |
| C4 | N9 | C8 | C1' | 179.9° | 180.0° |
| C4 | N9 | C8 | N7 | 0.4° | 0.0° |
| C4 | N9 | C8 | H8 | 179.6° | 180.0° |
| N9 | C4 | C5 | N7 | 0.9° | 0.4° |
| C4 | N9 | C1' | O4' | 116.6° | 158.0° |
| C4 | N9 | C1' | C2' | 135.5° | 86.6° |
| C4 | N9 | C1' | H1' | 11.8° | 35.7° |
| C5 | C4 | N9 | C8 | 0.8° | 0.2° |
| C5 | C4 | N9 | C1' | 179.1° | 179.8° |
| C4 | C5 | N7 | C8 | 0.7° | 0.4° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.1° | 0.3° |
| C8 | N9 | C1' | O4' | 63.3° | 22.0° |
| C8 | N9 | C1' | C2' | 44.6° | 93.4° |
| C8 | N9 | C1' | H1' | 168.3° | 144.3° |
| C1' | N9 | C8 | N7 | 179.5° | 180.0° |
| C1' | N9 | C8 | H8 | 0.5° | 0.0° |
| N9 | C1' | O4' | C2' | 116.9° | 118.9° |
| N9 | C1' | O4' | H1' | 121.3° | 122.3° |
| N9 | C1' | C2' | H1' | 123.0° | 122.3° |
| N9 | C1' | O4' | C4' | 144.2° | 159.3° |
| N9 | C1' | C2' | C3' | 148.3° | 142.7° |
| N9 | C1' | C2' | O2' | 74.8° | 98.5° |
| N9 | C1' | C2' | H2' | 33.9° | 24.2° |
| H8 | C8 | N7 | C5 | 179.8° | 179.8° |
| O4' | C1' | C2' | H1' | 128.2° | 118.9° |
| C1' | O4' | C4' | C5' | 137.5° | 159.5° |
| C1' | O4' | C4' | C3' | 5.6° | 40.5° |
| C1' | O4' | C4' | H4' | 111.3° | 78.3° |
| O4' | C1' | C2' | C3' | 39.6° | 23.8° |
| O4' | C1' | C2' | O2' | 176.4° | 142.6° |
| O4' | C1' | C2' | H2' | 74.9° | 94.7° |
| C2' | C1' | O4' | C4' | 27.3° | 40.4° |
| C1' | C2' | C3' | C4' | 35.0° | 0.1° |
| C1' | C2' | C3' | O3' | 87.4° | 118.8° |
| C1' | C2' | C3' | O2' | 131.9° | 118.9° |
| C1' | C2' | C3' | H2' | 122.0° | 118.5° |
| C1' | C2' | C3' | H3' | 159.5° | 118.6° |
| C1' | C2' | O2' | H2' | 120.5° | 122.7° |
| C1' | C2' | O2' | H3 | 165.4° | 176.2° |
| H1' | C1' | O4' | C4' | 94.5° | 78.4° |
| H1' | C1' | C2' | C3' | 88.7° | 95.0° |
| H1' | C1' | C2' | O2' | 48.2° | 23.7° |
| H1' | C1' | C2' | H2' | 156.9° | 146.4° |
| O4' | C4' | C5' | C3' | 124.6° | 115.5° |
| O4' | C4' | C5' | H4' | 120.7° | 122.2° |
| O4' | C4' | C3' | H4' | 121.8° | 118.8° |
| O4' | C4' | C5' | O5' | 76.0° | 66.4° |
| O4' | C4' | C5' | H5'1 | 163.2° | 173.5° |
| O4' | C4' | C5' | H5'2 | 44.0° | 53.6° |
| O4' | C4' | C3' | O3' | 106.4° | 142.8° |
| O4' | C4' | C3' | C2' | 18.5° | 24.1° |
| O4' | C4' | C3' | H3' | 140.4° | 94.7° |
| C5' | C4' | C3' | H4' | 110.1° | 122.3° |
| C4' | C5' | O5' | H5'1 | 120.9° | 120.0° |
| C4' | C5' | O5' | H5'2 | 120.0° | 120.0° |
| C4' | C5' | H5'1 | H5'2 | 120.6° | 119.9° |
| C4' | C5' | O5' | PA | 162.0° | 179.9° |
| C5' | C4' | C3' | O3' | 125.5° | 98.3° |
| C5' | C4' | C3' | C2' | 109.6° | 143.0° |
| C5' | C4' | C3' | H3' | 12.3° | 24.2° |
| C3' | C4' | C5' | O5' | 48.7° | 178.1° |
| C3' | C4' | C5' | H5'1 | 72.2° | 58.1° |
| C3' | C4' | C5' | H5'2 | 168.7° | 61.9° |
| C4' | C3' | O3' | C2' | 113.8° | 114.7° |
| C4' | C3' | O3' | H3' | 124.3° | 122.6° |
| C4' | C3' | C2' | H3' | 124.5° | 118.7° |
| C4' | C3' | O3' | H1 | 34.8° | 180.0° |
| C4' | C3' | C2' | O2' | 166.9° | 118.8° |
| C4' | C3' | C2' | H2' | 86.9° | 118.6° |
| H4' | C4' | C5' | O5' | 163.3° | 55.8° |
| H4' | C4' | C5' | H5'1 | 42.5° | 64.2° |
| H4' | C4' | C5' | H5'2 | 76.7° | 175.8° |
| H4' | C4' | C3' | O3' | 15.4° | 23.9° |
| H4' | C4' | C3' | C2' | 140.2° | 94.7° |
| H4' | C4' | C3' | H3' | 97.8° | 146.5° |
| O5' | C5' | H5'1 | H5'2 | 120.6° | 120.1° |
| C5' | O5' | PA | O1A | 78.8° | 65.1° |
| C5' | O5' | PA | O2A | 48.7° | 55.0° |
| C5' | O5' | PA | O3A | 166.0° | 175.0° |
| H5'1 | C5' | O5' | PA | 41.2° | 60.0° |
| H5'2 | C5' | O5' | PA | 78.0° | 60.0° |
| O5' | PA | O1A | O2A | 122.3° | 120.0° |
| O5' | PA | O1A | O3A | 113.4° | 119.9° |
| O5' | PA | O2A | O3A | 113.8° | 120.0° |
| O5' | PA | O1A | H1A | 35.1° | 60.0° |
| O5' | PA | O3A | PB | 63.0° | 160.0° |
| O1A | PA | O2A | O3A | 123.0° | 120.0° |
| O1A | PA | O3A | PB | 53.5° | 80.1° |
| O2A | PA | O1A | H1A | 157.4° | 180.0° |
| O2A | PA | O3A | PB | 178.5° | 40.0° |
| O3A | PA | O1A | H1A | 78.3° | 60.0° |
| PA | O3A | PB | O2B | 103.1° | 80.0° |
| PA | O3A | PB | O1B | 138.3° | 40.0° |
| PA | O3A | PB | O3B | 21.3° | 160.0° |
| O3A | PB | O2B | O1B | 119.1° | 120.0° |
| O3A | PB | O2B | O3B | 111.2° | 120.0° |
| O3A | PB | O1B | O3B | 104.7° | 120.0° |
| O3A | PB | O2B | H2B | 55.1° | 60.0° |
| O3A | PB | O3B | PG | 149.9° | 165.0° |
| O2B | PB | O1B | O3B | 132.4° | 120.0° |
| O2B | PB | O3B | PG | 89.0° | 75.0° |
| O1B | PB | O2B | H2B | 64.0° | 180.0° |
| O1B | PB | O3B | PG | 37.6° | 45.0° |
| O3B | PB | O2B | H2B | 166.3° | 60.0° |
| PB | O3B | PG | O2G | 149.5° | 80.0° |
| PB | O3B | PG | O1G | 23.8° | 40.0° |
| PB | O3B | PG | O3G | 88.7° | 160.0° |
| O3B | PG | O2G | O1G | 122.4° | 120.0° |
| O3B | PG | O2G | O3G | 115.5° | 120.0° |
| O3B | PG | O1G | O3G | 108.6° | 120.0° |
| O3B | PG | O2G | H2G | 175.2° | 60.0° |
| O3B | PG | O3G | PD | 93.8° | 165.0° |
| O2G | PG | O1G | O3G | 125.1° | 120.0° |
| O2G | PG | O3G | PD | 143.7° | 75.0° |
| O1G | PG | O2G | H2G | 52.8° | 180.0° |
| O1G | PG | O3G | PD | 18.4° | 45.0° |
| O3G | PG | O2G | H2G | 69.3° | 60.0° |
| PG | O3G | PD | O2D | 169.3° | 80.0° |
| PG | O3G | PD | O1D | 48.9° | 160.0° |
| PG | O3G | PD | O3D | 71.9° | 40.0° |
| O3G | PD | O2D | O1D | 122.2° | 120.0° |
| O3G | PD | O2D | O3D | 118.8° | 120.0° |
| O3G | PD | O1D | O3D | 120.0° | 120.0° |
| O3G | PD | O2D | H2D | 64.7° | 59.9° |
| O3G | PD | O1D | H1D | 116.0° | 180.0° |
| O2D | PD | O1D | O3D | 118.2° | 120.0° |
| O2D | PD | O1D | H1D | 5.8° | 60.0° |
| O1D | PD | O2D | H2D | 173.1° | 60.0° |
| O3D | PD | O2D | H2D | 54.1° | 180.0° |
| O3D | PD | O1D | H1D | 124.0° | 60.0° |
| O3' | C3' | C2' | H3' | 113.2° | 122.6° |
| O3' | C3' | C2' | O2' | 44.5° | 0.1° |
| O3' | C3' | C2' | H2' | 150.7° | 122.7° |
| C2' | C3' | O3' | H1 | 79.1° | 65.3° |
| C3' | C2' | O2' | H2' | 110.3° | 122.6° |
| C3' | C2' | O2' | H3 | 36.1° | 61.4° |
| H3' | C3' | O3' | H1 | 159.1° | 57.4° |
| H3' | C3' | C2' | O2' | 68.6° | 122.5° |
| H3' | C3' | C2' | H2' | 37.5° | 0.1° |
| H2' | C2' | O2' | H3 | 74.2° | 61.2° |
