MGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | CAO | sing | 1.51Å | 1.53Å | |
| CAO | N7 | sing | 1.46Å | 1.46Å | |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.41Å | |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.24Å | |
| C6 | N1 | sing | 1.35Å | 1.40Å | |
| N1 | C2 | sing | 1.36Å | 1.40Å | |
| C2 | N2 | sing | 1.37Å | 1.34Å | |
| C2 | N3 | doub | 1.31Å | 1.34Å | |
| N3 | C4 | sing | 1.34Å | 1.34Å | |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| N9 | C1' | sing | 1.46Å | 1.49Å | |
| C1' | O4' | sing | 1.44Å | 1.43Å | |
| C1' | C2' | sing | 1.55Å | 1.51Å | |
| O4' | C4' | sing | 1.44Å | 1.42Å | |
| C2' | O2' | sing | 1.43Å | 1.40Å | |
| C2' | C3' | sing | 1.54Å | 1.52Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C4' | sing | 1.55Å | 1.53Å | |
| C4' | C5' | sing | 1.53Å | 1.53Å | |
| C5' | O5' | sing | 1.43Å | 1.43Å | |
| O5' | PBE | sing | 1.61Å | 1.64Å | |
| PBE | OP2 | sing | 1.61Å | 1.61Å | |
| PBE | OP3 | sing | 1.61Å | 1.64Å | |
| PBE | OP1 | doub | 1.48Å | 1.47Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAO | HAO1 | sing | 1.09Å | 1.10Å | |
| CAO | HAO2 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2N1 | sing | 0.97Å | 1.00Å | |
| N2 | H2N2 | sing | 0.97Å | 1.00Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| O2' | HA | sing | 0.97Å | 0.95Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAK | CAU | 119.4° | 120.0° |
| CAK | CAI | CAH | 120.7° | 120.0° |
| CAI | CAK | HAK | 120.3° | 120.0° |
| CAK | CAI | HAI | 119.6° | 120.1° |
| CAK | CAU | CAL | 119.9° | 120.0° |
| CAK | CAU | CAO | 119.9° | 120.0° |
| CAU | CAK | HAK | 120.3° | 120.0° |
| CAI | CAH | CAJ | 119.6° | 120.0° |
| CAH | CAI | HAI | 119.6° | 120.0° |
| CAI | CAH | HAH | 120.2° | 120.0° |
| CAH | CAJ | CAL | 119.9° | 120.0° |
| CAJ | CAH | HAH | 120.2° | 120.0° |
| CAH | CAJ | HAJ | 120.0° | 120.0° |
| CAJ | CAL | CAU | 120.4° | 120.0° |
| CAL | CAJ | HAJ | 120.1° | 120.0° |
| CAJ | CAL | HAL | 119.8° | 120.0° |
| CAL | CAU | CAO | 120.1° | 120.0° |
| CAU | CAL | HAL | 119.8° | 120.0° |
| CAU | CAO | N7 | 113.5° | 109.5° |
| CAU | CAO | HAO1 | 108.1° | 109.5° |
| CAU | CAO | HAO2 | 107.2° | 109.5° |
| CAO | N7 | C8 | 121.9° | 125.4° |
| CAO | N7 | C5 | 127.4° | 125.3° |
| N7 | CAO | HAO1 | 108.1° | 109.5° |
| N7 | CAO | HAO2 | 107.2° | 109.5° |
| C8 | N7 | C5 | 110.6° | 109.3° |
| N7 | C8 | N9 | 108.3° | 109.8° |
| N7 | C8 | H8 | 125.8° | 125.1° |
| N7 | C5 | C6 | 136.6° | 134.1° |
| N7 | C5 | C4 | 104.6° | 107.3° |
| C8 | N9 | C4 | 108.2° | 107.5° |
| C8 | N9 | C1' | 127.1° | 126.3° |
| N9 | C8 | H8 | 125.9° | 125.1° |
| C6 | C5 | C4 | 118.8° | 118.6° |
| C5 | C6 | O6 | 124.4° | 120.8° |
| C5 | C6 | N1 | 117.4° | 118.3° |
| C5 | C4 | N3 | 122.3° | 119.7° |
| C5 | C4 | N9 | 108.3° | 106.1° |
| O6 | C6 | N1 | 118.1° | 120.8° |
| C6 | N1 | C2 | 120.6° | 120.3° |
| C6 | N1 | H1 | 119.7° | 119.8° |
| N1 | C2 | N2 | 119.8° | 119.0° |
| N1 | C2 | N3 | 120.9° | 121.9° |
| C2 | N1 | H1 | 119.7° | 119.9° |
| N2 | C2 | N3 | 119.3° | 119.1° |
| C2 | N2 | H2N1 | 109.6° | 120.0° |
| C2 | N2 | H2N2 | 125.2° | 120.0° |
| C2 | N3 | C4 | 119.9° | 121.2° |
| N3 | C4 | N9 | 129.4° | 134.2° |
| C4 | N9 | C1' | 124.7° | 126.3° |
| N9 | C1' | O4' | 106.9° | 110.4° |
| N9 | C1' | C2' | 109.2° | 110.4° |
| N9 | C1' | H1' | 110.3° | 110.4° |
| O4' | C1' | C2' | 106.1° | 104.8° |
| C1' | O4' | C4' | 109.5° | 105.3° |
| O4' | C1' | H1' | 113.1° | 110.4° |
| C1' | C2' | O2' | 106.5° | 110.5° |
| C1' | C2' | C3' | 101.5° | 104.1° |
| C2' | C1' | H1' | 111.0° | 110.5° |
| C1' | C2' | H2' | 116.3° | 110.5° |
| O4' | C4' | C3' | 101.4° | 104.8° |
| O4' | C4' | C5' | 99.5° | 110.4° |
| O4' | C4' | H4' | 122.9° | 110.4° |
| O2' | C2' | C3' | 109.6° | 110.5° |
| O2' | C2' | H2' | 109.0° | 110.4° |
| C2' | O2' | HA | 109.5° | 114.0° |
| C2' | C3' | O3' | 111.0° | 110.5° |
| C2' | C3' | C4' | 99.6° | 104.1° |
| C3' | C2' | H2' | 113.5° | 110.7° |
| C2' | C3' | H3' | 115.9° | 110.5° |
| O3' | C3' | C4' | 112.6° | 110.6° |
| O3' | C3' | H3' | 103.8° | 110.5° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C3' | C4' | C5' | 116.8° | 110.4° |
| C3' | C4' | H4' | 107.5° | 110.3° |
| C4' | C3' | H3' | 114.4° | 110.6° |
| C4' | C5' | O5' | 109.1° | 109.5° |
| C5' | C4' | H4' | 109.1° | 110.4° |
| C4' | C5' | H5'1 | 109.6° | 109.5° |
| C4' | C5' | H5'2 | 109.7° | 109.4° |
| C5' | O5' | PBE | 124.2° | 123.0° |
| O5' | C5' | H5'1 | 109.6° | 109.5° |
| O5' | C5' | H5'2 | 109.7° | 109.4° |
| O5' | PBE | OP2 | 102.7° | 109.5° |
| O5' | PBE | OP3 | 104.3° | 109.4° |
| O5' | PBE | OP1 | 117.3° | 109.5° |
| OP2 | PBE | OP3 | 110.9° | 109.5° |
| OP2 | PBE | OP1 | 107.6° | 109.5° |
| PBE | OP2 | HOP2 | 109.5° | 114.0° |
| OP3 | PBE | OP1 | 113.5° | 109.5° |
| PBE | OP3 | HOP3 | 109.5° | 114.0° |
| HAO1 | CAO | HAO2 | 112.7° | 109.4° |
| H2N1 | N2 | H2N2 | 125.2° | 120.0° |
| H5'1 | C5' | H5'2 | 109.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAK | CAU | HAK | 180.0° | 179.7° |
| CAK | CAI | CAH | HAI | 180.0° | 180.0° |
| CAK | CAI | CAH | CAJ | 0.8° | 0.0° |
| CAI | CAK | CAU | CAL | 0.2° | 0.0° |
| CAI | CAK | CAU | CAO | 177.3° | 180.0° |
| CAK | CAI | CAH | HAH | 179.2° | 180.0° |
| CAU | CAK | CAI | CAH | 0.5° | 0.0° |
| CAK | CAU | CAL | CAJ | 0.6° | 0.1° |
| CAK | CAU | CAL | CAO | 177.1° | 180.0° |
| CAK | CAU | CAO | N7 | 106.6° | 89.9° |
| CAU | CAK | CAI | HAI | 179.5° | 180.0° |
| CAK | CAU | CAL | HAL | 179.4° | 179.9° |
| CAK | CAU | CAO | HAO1 | 133.4° | 150.0° |
| CAK | CAU | CAO | HAO2 | 11.7° | 30.1° |
| CAI | CAH | CAJ | HAH | 180.0° | 180.0° |
| CAI | CAH | CAJ | CAL | 0.4° | 0.0° |
| CAH | CAI | CAK | HAK | 179.5° | 179.7° |
| CAI | CAH | CAJ | HAJ | 179.6° | 179.9° |
| CAH | CAJ | CAL | HAJ | 180.0° | 179.9° |
| CAH | CAJ | CAL | CAU | 0.3° | 0.1° |
| CAJ | CAH | CAI | HAI | 179.2° | 180.0° |
| CAH | CAJ | CAL | HAL | 179.7° | 179.9° |
| CAJ | CAL | CAU | HAL | 180.0° | 179.9° |
| CAJ | CAL | CAU | CAO | 177.7° | 180.0° |
| CAL | CAJ | CAH | HAH | 179.6° | 180.0° |
| CAL | CAU | CAO | N7 | 76.3° | 90.1° |
| CAL | CAU | CAK | HAK | 179.8° | 179.7° |
| CAU | CAL | CAJ | HAJ | 179.7° | 179.9° |
| CAL | CAU | CAO | HAO1 | 43.7° | 30.0° |
| CAL | CAU | CAO | HAO2 | 165.5° | 149.9° |
| CAU | CAO | N7 | HAO1 | 120.0° | 120.0° |
| CAU | CAO | N7 | HAO2 | 118.2° | 120.0° |
| CAU | CAO | N7 | C8 | 90.4° | 95.0° |
| CAU | CAO | N7 | C5 | 92.7° | 84.7° |
| CAO | CAU | CAK | HAK | 2.7° | 0.3° |
| CAO | CAU | CAL | HAL | 2.3° | 0.1° |
| CAU | CAO | HAO1 | HAO2 | 118.3° | 119.9° |
| CAO | N7 | C8 | C5 | 177.4° | 179.7° |
| CAO | N7 | C8 | N9 | 178.7° | 180.0° |
| CAO | N7 | C5 | C6 | 1.5° | 0.1° |
| CAO | N7 | C5 | C4 | 178.9° | 180.0° |
| N7 | CAO | HAO1 | HAO2 | 118.4° | 120.0° |
| CAO | N7 | C8 | H8 | 1.3° | 0.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 178.7° | 179.8° |
| C8 | N7 | C5 | C4 | 1.7° | 0.2° |
| N7 | C8 | N9 | C4 | 0.3° | 0.1° |
| N7 | C8 | N9 | C1' | 178.7° | 180.0° |
| C8 | N7 | CAO | HAO1 | 29.6° | 145.0° |
| C8 | N7 | CAO | HAO2 | 151.4° | 25.0° |
| C5 | N7 | C8 | N9 | 1.3° | 0.2° |
| N7 | C5 | C6 | C4 | 179.5° | 180.0° |
| N7 | C5 | C6 | O6 | 1.0° | 0.1° |
| N7 | C5 | C6 | N1 | 178.9° | 180.0° |
| N7 | C5 | C4 | N3 | 179.8° | 180.0° |
| N7 | C5 | C4 | N9 | 1.5° | 0.1° |
| C5 | N7 | CAO | HAO1 | 147.3° | 35.3° |
| C5 | N7 | CAO | HAO2 | 25.5° | 155.3° |
| C5 | N7 | C8 | H8 | 178.7° | 179.8° |
| C8 | N9 | C4 | C5 | 0.8° | 0.0° |
| C8 | N9 | C4 | N3 | 178.9° | 179.9° |
| C8 | N9 | C4 | C1' | 179.0° | 179.9° |
| C8 | N9 | C1' | O4' | 12.8° | 23.5° |
| C8 | N9 | C1' | C2' | 101.6° | 91.8° |
| C8 | N9 | C1' | H1' | 136.2° | 145.8° |
| C5 | C6 | O6 | N1 | 177.9° | 179.9° |
| C5 | C6 | N1 | C2 | 1.6° | 0.0° |
| C6 | C5 | C4 | N3 | 0.6° | 0.0° |
| C6 | C5 | C4 | N9 | 178.8° | 179.9° |
| C5 | C6 | N1 | H1 | 178.4° | 180.0° |
| C4 | C5 | C6 | O6 | 178.5° | 179.9° |
| C4 | C5 | C6 | N1 | 0.6° | 0.0° |
| C5 | C4 | N3 | C2 | 0.8° | 0.0° |
| C5 | C4 | N3 | N9 | 177.9° | 179.9° |
| C5 | C4 | N9 | C1' | 179.8° | 179.9° |
| O6 | C6 | N1 | C2 | 179.6° | 179.9° |
| O6 | C6 | N1 | H1 | 0.4° | 0.1° |
| C6 | N1 | C2 | H1 | 180.0° | 179.9° |
| C6 | N1 | C2 | N2 | 179.0° | 179.9° |
| C6 | N1 | C2 | N3 | 1.4° | 0.0° |
| N1 | C2 | N2 | N3 | 179.6° | 179.9° |
| N1 | C2 | N3 | C4 | 0.2° | 0.0° |
| N1 | C2 | N2 | H2N1 | 180.0° | 0.1° |
| N1 | C2 | N2 | H2N2 | 0.0° | 180.0° |
| N2 | C2 | N3 | C4 | 179.8° | 180.0° |
| N2 | C2 | N1 | H1 | 1.0° | 0.0° |
| C2 | N2 | H2N1 | H2N2 | 180.0° | 179.9° |
| C2 | N3 | C4 | N9 | 178.7° | 179.8° |
| N3 | C2 | N1 | H1 | 178.6° | 179.9° |
| N3 | C2 | N2 | H2N1 | 0.4° | 180.0° |
| N3 | C2 | N2 | H2N2 | 179.5° | 0.1° |
| N3 | C4 | N9 | C1' | 2.1° | 0.0° |
| C4 | N9 | C1' | O4' | 168.3° | 156.3° |
| C4 | N9 | C1' | C2' | 77.3° | 88.4° |
| C4 | N9 | C8 | H8 | 179.7° | 179.9° |
| C4 | N9 | C1' | H1' | 44.9° | 34.0° |
| N9 | C1' | O4' | C2' | 116.5° | 118.8° |
| N9 | C1' | O4' | H1' | 121.6° | 122.3° |
| N9 | C1' | C2' | H1' | 121.8° | 122.3° |
| N9 | C1' | O4' | C4' | 123.4° | 159.3° |
| N9 | C1' | C2' | O2' | 152.8° | 98.6° |
| N9 | C1' | C2' | C3' | 92.6° | 142.8° |
| C1' | N9 | C8 | H8 | 1.3° | 0.0° |
| N9 | C1' | C2' | H2' | 31.1° | 24.0° |
| O4' | C1' | C2' | H1' | 123.3° | 118.9° |
| O4' | C1' | C2' | O2' | 92.3° | 142.6° |
| O4' | C1' | C2' | C3' | 22.3° | 24.0° |
| C1' | O4' | C4' | C3' | 33.2° | 40.5° |
| C1' | O4' | C4' | C5' | 153.2° | 159.4° |
| O4' | C1' | C2' | H2' | 146.0° | 94.8° |
| C1' | O4' | C4' | H4' | 86.5° | 78.3° |
| C2' | C1' | O4' | C4' | 7.0° | 40.5° |
| C1' | C2' | O2' | C3' | 109.1° | 114.6° |
| C1' | C2' | O2' | H2' | 126.2° | 122.6° |
| C1' | C2' | C3' | H2' | 125.5° | 118.8° |
| C1' | C2' | C3' | O3' | 159.6° | 118.6° |
| C1' | C2' | C3' | C4' | 40.8° | 0.1° |
| C1' | C2' | O2' | HA | 8.5° | 180.0° |
| C1' | C2' | C3' | H3' | 82.4° | 118.8° |
| O4' | C4' | C3' | C2' | 45.5° | 24.0° |
| O4' | C4' | C3' | O3' | 163.1° | 142.6° |
| O4' | C4' | C3' | C5' | 106.9° | 118.8° |
| O4' | C4' | C3' | H4' | 130.2° | 118.9° |
| O4' | C4' | C5' | H4' | 129.9° | 122.3° |
| O4' | C4' | C5' | O5' | 61.5° | 66.5° |
| C4' | O4' | C1' | H1' | 115.0° | 78.4° |
| O4' | C4' | C3' | H3' | 78.8° | 94.7° |
| O4' | C4' | C5' | H5'1 | 58.5° | 173.5° |
| O4' | C4' | C5' | H5'2 | 178.4° | 53.5° |
| O2' | C2' | C3' | H2' | 122.1° | 122.6° |
| O2' | C2' | C3' | O3' | 47.3° | 0.1° |
| O2' | C2' | C3' | C4' | 71.5° | 118.6° |
| O2' | C2' | C1' | H1' | 31.0° | 23.8° |
| O2' | C2' | C3' | H3' | 165.2° | 122.6° |
| C2' | C3' | O3' | C4' | 110.7° | 114.7° |
| C2' | C3' | O3' | H3' | 125.1° | 122.6° |
| C2' | C3' | C4' | H3' | 124.3° | 118.6° |
| C2' | C3' | C4' | C5' | 152.4° | 142.8° |
| C3' | C2' | C1' | H1' | 145.7° | 94.9° |
| C2' | C3' | C4' | H4' | 84.7° | 94.9° |
| C3' | C2' | O2' | HA | 100.5° | 65.4° |
| C2' | C3' | O3' | HO3' | 54.3° | 61.4° |
| O3' | C3' | C4' | H3' | 118.1° | 122.7° |
| O3' | C3' | C4' | C5' | 90.0° | 98.5° |
| O3' | C3' | C2' | H2' | 74.9° | 122.6° |
| O3' | C3' | C4' | H4' | 32.9° | 23.8° |
| C3' | C4' | C5' | H4' | 122.1° | 122.3° |
| C3' | C4' | C5' | O5' | 46.6° | 178.1° |
| C4' | C3' | C2' | H2' | 166.3° | 118.7° |
| C4' | C3' | O3' | HO3' | 56.4° | 176.1° |
| C3' | C4' | C5' | H5'1 | 166.6° | 58.1° |
| C3' | C4' | C5' | H5'2 | 73.6° | 61.9° |
| C4' | C5' | O5' | H5'1 | 120.0° | 120.1° |
| C4' | C5' | O5' | H5'2 | 120.1° | 120.0° |
| C4' | C5' | O5' | PBE | 156.6° | 180.0° |
| C5' | C4' | C3' | H3' | 28.1° | 24.2° |
| C4' | C5' | H5'1 | H5'2 | 120.1° | 120.0° |
| C5' | O5' | PBE | OP2 | 107.3° | 65.0° |
| C5' | O5' | PBE | OP3 | 8.5° | 175.0° |
| C5' | O5' | PBE | OP1 | 135.0° | 55.0° |
| O5' | C5' | C4' | H4' | 168.6° | 55.9° |
| O5' | C5' | H5'1 | H5'2 | 120.2° | 120.0° |
| O5' | PBE | OP2 | OP3 | 111.0° | 120.0° |
| O5' | PBE | OP2 | OP1 | 124.3° | 120.0° |
| O5' | PBE | OP3 | OP1 | 128.8° | 120.0° |
| PBE | O5' | C5' | H5'1 | 36.6° | 60.0° |
| PBE | O5' | C5' | H5'2 | 83.3° | 60.0° |
| O5' | PBE | OP2 | HOP2 | 113.7° | 60.0° |
| O5' | PBE | OP3 | HOP3 | 83.9° | 179.9° |
| OP2 | PBE | OP3 | OP1 | 121.3° | 120.0° |
| OP2 | PBE | OP3 | HOP3 | 166.2° | 60.1° |
| OP3 | PBE | OP2 | HOP2 | 2.8° | 60.0° |
| OP1 | PBE | OP2 | HOP2 | 121.9° | 180.0° |
| OP1 | PBE | OP3 | HOP3 | 44.9° | 60.0° |
| HAK | CAK | CAI | HAI | 0.5° | 0.3° |
| HAI | CAI | CAH | HAH | 0.9° | 0.0° |
| HAH | CAH | CAJ | HAJ | 0.4° | 0.1° |
| HAJ | CAJ | CAL | HAL | 0.3° | 0.0° |
| H1' | C1' | C2' | H2' | 90.7° | 146.3° |
| H2' | C2' | O2' | HA | 134.7° | 57.4° |
| H2' | C2' | C3' | H3' | 43.1° | 0.0° |
| H4' | C4' | C3' | H3' | 151.0° | 146.5° |
| H4' | C4' | C5' | H5'1 | 71.4° | 64.2° |
| H4' | C4' | C5' | H5'2 | 48.5° | 175.9° |
| H3' | C3' | O3' | HO3' | 179.4° | 61.1° |
