GSR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP1 | doub | 1.48Å | 1.48Å | |
| P | OP2 | sing | 1.61Å | 1.48Å | |
| P | OP3 | sing | 1.61Å | 1.61Å | |
| P | O5' | sing | 1.61Å | 1.61Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.43Å | |
| C5' | C4' | sing | 1.53Å | 1.53Å | |
| C5' | H5' | sing | 1.09Å | 1.09Å | |
| C5' | H5'' | sing | 1.09Å | 1.09Å | |
| C4' | O4' | sing | 1.44Å | 1.44Å | |
| C4' | C3' | sing | 1.55Å | 1.52Å | |
| C4' | H4' | sing | 1.09Å | 1.09Å | |
| O4' | C1' | sing | 1.44Å | 1.44Å | |
| C3' | O3' | sing | 1.43Å | 1.44Å | |
| C3' | C2' | sing | 1.55Å | 1.51Å | |
| C3' | H3' | sing | 1.09Å | 1.09Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | C1' | sing | 1.54Å | 1.52Å | |
| C2' | H2' | sing | 1.09Å | 1.09Å | |
| C2' | H2'' | sing | 1.09Å | 1.09Å | |
| C1' | N9 | sing | 1.46Å | 1.48Å | |
| C1' | H1' | sing | 1.09Å | 1.09Å | |
| N9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.29Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.09Å | |
| N7 | C5 | sing | 1.35Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.39Å | |
| N1 | C2 | sing | 1.36Å | 1.38Å | |
| N1 | H1 | sing | 0.97Å | 1.01Å | |
| C2 | N2 | sing | 1.37Å | 1.33Å | |
| C2 | N3 | doub | 1.31Å | 1.33Å | |
| N2 | CA | sing | 1.46Å | 1.49Å | |
| N2 | H2 | sing | 0.97Å | 1.01Å | |
| N3 | C4 | sing | 1.34Å | 1.34Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | CJ | sing | 1.51Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.08Å | |
| CB | OB | sing | 1.43Å | 1.42Å | |
| CB | HB1 | sing | 1.09Å | 1.08Å | |
| CB | HB2 | sing | 1.09Å | 1.08Å | |
| OB | HB | sing | 0.97Å | 0.96Å | |
| CJ | CO | doub | 1.38Å | 1.39Å | Aromatic |
| CJ | CO' | sing | 1.38Å | 1.40Å | Aromatic |
| CO | CM | sing | 1.38Å | 1.41Å | Aromatic |
| CO | HO | sing | 1.08Å | 1.08Å | |
| CO' | CM' | doub | 1.38Å | 1.40Å | Aromatic |
| CO' | HO' | sing | 1.08Å | 1.08Å | |
| CM | CP | doub | 1.38Å | 1.39Å | Aromatic |
| CM | HM | sing | 1.08Å | 1.08Å | |
| CM' | CP | sing | 1.38Å | 1.39Å | Aromatic |
| CM' | HM' | sing | 1.08Å | 1.07Å | |
| CP | HP | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP2 | 120.1° | 109.5° |
| OP1 | P | OP3 | 108.5° | 109.4° |
| OP1 | P | O5' | 108.0° | 109.5° |
| OP2 | P | OP3 | 108.1° | 109.4° |
| OP2 | P | O5' | 108.3° | 109.5° |
| P | OP2 | HOP2 | 120.0° | 106.9° |
| OP3 | P | O5' | 102.4° | 109.5° |
| P | OP3 | HOP3 | 108.5° | 106.8° |
| P | O5' | C5' | 120.1° | 106.8° |
| O5' | C5' | C4' | 112.0° | 109.5° |
| O5' | C5' | H5' | 108.9° | 109.5° |
| O5' | C5' | H5'' | 108.8° | 109.5° |
| C4' | C5' | H5' | 109.0° | 109.5° |
| C4' | C5' | H5'' | 109.0° | 109.4° |
| C5' | C4' | O4' | 111.0° | 110.8° |
| C5' | C4' | C3' | 111.0° | 110.6° |
| C5' | C4' | H4' | 109.0° | 110.6° |
| H5' | C5' | H5'' | 109.1° | 109.4° |
| O4' | C4' | C3' | 107.8° | 103.6° |
| O4' | C4' | H4' | 108.9° | 110.6° |
| C4' | O4' | C1' | 109.4° | 106.9° |
| C3' | C4' | H4' | 109.0° | 110.5° |
| C4' | C3' | O3' | 110.8° | 111.0° |
| C4' | C3' | C2' | 105.6° | 102.1° |
| C4' | C3' | H3' | 109.5° | 110.9° |
| O4' | C1' | C2' | 107.2° | 107.4° |
| O4' | C1' | N9 | 111.4° | 109.9° |
| O4' | C1' | H1' | 108.8° | 109.9° |
| O3' | C3' | C2' | 111.2° | 110.9° |
| O3' | C3' | H3' | 110.1° | 110.8° |
| C3' | O3' | HO3' | 110.8° | 106.8° |
| C2' | C3' | H3' | 109.6° | 110.9° |
| C3' | C2' | C1' | 106.3° | 104.2° |
| C3' | C2' | H2' | 109.9° | 110.5° |
| C3' | C2' | H2'' | 110.2° | 110.5° |
| C1' | C2' | H2' | 110.2° | 110.5° |
| C1' | C2' | H2'' | 110.1° | 110.4° |
| C2' | C1' | N9 | 111.6° | 109.9° |
| C2' | C1' | H1' | 108.8° | 109.8° |
| H2' | C2' | H2'' | 110.1° | 110.6° |
| N9 | C1' | H1' | 108.9° | 109.9° |
| C1' | N9 | C8 | 130.5° | 126.2° |
| C1' | N9 | C4 | 125.8° | 126.3° |
| C8 | N9 | C4 | 103.7° | 107.5° |
| N9 | C8 | N7 | 117.5° | 109.8° |
| N9 | C8 | H8 | 121.2° | 125.1° |
| N9 | C4 | C5 | 106.7° | 106.1° |
| N9 | C4 | N3 | 125.2° | 134.2° |
| N7 | C8 | H8 | 121.3° | 125.1° |
| C8 | N7 | C5 | 101.7° | 109.3° |
| N7 | C5 | C6 | 130.2° | 134.1° |
| N7 | C5 | C4 | 110.4° | 107.3° |
| C6 | C5 | C4 | 119.4° | 118.6° |
| C5 | C6 | O6 | 128.5° | 120.8° |
| C5 | C6 | N1 | 111.4° | 118.3° |
| C5 | C4 | N3 | 128.1° | 119.7° |
| O6 | C6 | N1 | 120.1° | 120.8° |
| C6 | N1 | C2 | 125.0° | 120.3° |
| C6 | N1 | H1 | 115.9° | 119.8° |
| C2 | N1 | H1 | 119.1° | 119.8° |
| N1 | C2 | N2 | 117.3° | 119.0° |
| N1 | C2 | N3 | 123.7° | 121.9° |
| N2 | C2 | N3 | 119.0° | 119.1° |
| C2 | N2 | CA | 118.9° | 120.0° |
| C2 | N2 | H2 | 120.6° | 120.0° |
| C2 | N3 | C4 | 112.4° | 121.1° |
| CA | N2 | H2 | 120.5° | 120.0° |
| N2 | CA | CB | 109.5° | 109.4° |
| N2 | CA | CJ | 110.1° | 109.5° |
| N2 | CA | HA | 108.8° | 109.5° |
| CB | CA | CJ | 110.8° | 109.5° |
| CB | CA | HA | 108.6° | 109.4° |
| CA | CB | OB | 109.9° | 109.4° |
| CA | CB | HB1 | 109.3° | 109.5° |
| CA | CB | HB2 | 109.5° | 109.5° |
| CJ | CA | HA | 109.0° | 109.5° |
| CA | CJ | CO | 121.0° | 120.0° |
| CA | CJ | CO' | 119.5° | 120.0° |
| OB | CB | HB1 | 110.2° | 109.5° |
| OB | CB | HB2 | 109.0° | 109.5° |
| CB | OB | HB | 107.9° | 106.7° |
| HB1 | CB | HB2 | 108.9° | 109.5° |
| CO | CJ | CO' | 119.6° | 120.0° |
| CJ | CO | CM | 119.9° | 120.0° |
| CJ | CO | HO | 119.7° | 120.0° |
| CJ | CO' | CM' | 120.2° | 120.0° |
| CJ | CO' | HO' | 119.4° | 120.0° |
| CM | CO | HO | 120.4° | 120.1° |
| CO | CM | CP | 120.4° | 120.0° |
| CO | CM | HM | 120.0° | 120.0° |
| CM' | CO' | HO' | 120.4° | 120.0° |
| CO' | CM' | CP | 120.4° | 120.0° |
| CO' | CM' | HM' | 119.8° | 120.0° |
| CP | CM | HM | 119.6° | 120.0° |
| CM | CP | CM' | 119.6° | 120.0° |
| CM | CP | HP | 120.4° | 120.0° |
| CP | CM' | HM' | 119.8° | 120.0° |
| CM' | CP | HP | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP2 | OP3 | 125.1° | 120.0° |
| OP1 | P | OP2 | O5' | 124.6° | 120.0° |
| OP1 | P | OP3 | O5' | 114.1° | 120.0° |
| OP1 | P | OP2 | HOP2 | 180.0° | 60.0° |
| OP1 | P | OP3 | HOP3 | 180.0° | 180.0° |
| OP1 | P | O5' | C5' | 177.1° | 60.0° |
| OP2 | P | OP3 | O5' | 114.2° | 120.1° |
| OP2 | P | OP3 | HOP3 | 48.3° | 60.0° |
| OP2 | P | O5' | C5' | 51.4° | 180.0° |
| OP3 | P | OP2 | HOP2 | 54.9° | 60.0° |
| OP3 | P | O5' | C5' | 62.7° | 60.0° |
| O5' | P | OP2 | HOP2 | 55.4° | 180.0° |
| O5' | P | OP3 | HOP3 | 65.9° | 60.1° |
| P | O5' | C5' | C4' | 175.3° | 180.0° |
| P | O5' | C5' | H5' | 54.7° | 59.9° |
| P | O5' | C5' | H5'' | 64.1° | 60.0° |
| O5' | C5' | C4' | H5' | 120.6° | 120.0° |
| O5' | C5' | C4' | H5'' | 120.5° | 120.0° |
| O5' | C5' | H5' | H5'' | 118.6° | 120.0° |
| O5' | C5' | C4' | O4' | 63.2° | 65.7° |
| O5' | C5' | C4' | C3' | 56.7° | 180.0° |
| O5' | C5' | C4' | H4' | 176.9° | 57.2° |
| C4' | C5' | H5' | H5'' | 118.9° | 120.0° |
| C5' | C4' | O4' | C3' | 121.8° | 118.6° |
| C5' | C4' | O4' | H4' | 120.0° | 122.9° |
| C5' | C4' | C3' | H4' | 120.1° | 122.8° |
| C5' | C4' | O4' | C1' | 138.7° | 158.5° |
| C5' | C4' | C3' | O3' | 111.0° | 86.1° |
| C5' | C4' | C3' | C2' | 128.4° | 155.7° |
| C5' | C4' | C3' | H3' | 10.5° | 37.5° |
| H5' | C5' | C4' | O4' | 57.4° | 174.2° |
| H5' | C5' | C4' | C3' | 177.3° | 60.0° |
| H5' | C5' | C4' | H4' | 62.6° | 62.8° |
| H5'' | C5' | C4' | O4' | 176.4° | 54.3° |
| H5'' | C5' | C4' | C3' | 63.8° | 60.0° |
| H5'' | C5' | C4' | H4' | 56.4° | 177.2° |
| O4' | C4' | C3' | H4' | 118.1° | 118.5° |
| O4' | C4' | C3' | O3' | 127.2° | 155.2° |
| O4' | C4' | C3' | C2' | 6.6° | 37.0° |
| O4' | C4' | C3' | H3' | 111.3° | 81.2° |
| C4' | O4' | C1' | C2' | 20.2° | 26.4° |
| C4' | O4' | C1' | N9 | 142.6° | 145.8° |
| C4' | O4' | C1' | H1' | 97.3° | 93.1° |
| C3' | C4' | O4' | C1' | 16.9° | 39.9° |
| C4' | C3' | O3' | C2' | 117.1° | 112.8° |
| C4' | C3' | O3' | H3' | 121.2° | 123.7° |
| C4' | C3' | C2' | H3' | 117.9° | 118.2° |
| C4' | C3' | O3' | HO3' | 180.0° | 174.2° |
| C4' | C3' | C2' | C1' | 5.3° | 20.9° |
| C4' | C3' | C2' | H2' | 114.0° | 97.8° |
| C4' | C3' | C2' | H2'' | 124.5° | 139.5° |
| H4' | C4' | O4' | C1' | 101.3° | 78.5° |
| H4' | C4' | C3' | O3' | 9.1° | 36.7° |
| H4' | C4' | C3' | C2' | 111.5° | 81.5° |
| H4' | C4' | C3' | H3' | 130.6° | 160.3° |
| O4' | C1' | C2' | C3' | 15.4° | 2.0° |
| O4' | C1' | C2' | N9 | 122.2° | 119.5° |
| O4' | C1' | C2' | H1' | 117.5° | 119.5° |
| O4' | C1' | C2' | H2' | 103.6° | 120.7° |
| O4' | C1' | C2' | H2'' | 134.8° | 116.7° |
| O4' | C1' | N9 | H1' | 120.1° | 121.1° |
| O4' | C1' | N9 | C8 | 45.0° | 28.2° |
| O4' | C1' | N9 | C4 | 134.6° | 151.7° |
| O3' | C3' | C2' | H3' | 121.9° | 123.5° |
| O3' | C3' | C2' | C1' | 115.0° | 139.2° |
| O3' | C3' | C2' | H2' | 125.8° | 20.5° |
| O3' | C3' | C2' | H2'' | 4.3° | 102.2° |
| C2' | C3' | O3' | HO3' | 62.8° | 61.4° |
| C3' | C2' | C1' | H2' | 119.0° | 118.7° |
| C3' | C2' | C1' | H2'' | 119.4° | 118.7° |
| C3' | C2' | H2' | H2'' | 121.6° | 122.7° |
| C3' | C2' | C1' | N9 | 137.7° | 121.5° |
| C3' | C2' | C1' | H1' | 102.1° | 117.5° |
| H3' | C3' | O3' | HO3' | 58.8° | 62.1° |
| H3' | C3' | C2' | C1' | 123.1° | 97.3° |
| H3' | C3' | C2' | H2' | 3.9° | 144.0° |
| H3' | C3' | C2' | H2'' | 117.6° | 21.3° |
| C1' | C2' | H2' | H2'' | 121.6° | 122.5° |
| C2' | C1' | N9 | H1' | 120.1° | 120.9° |
| C2' | C1' | N9 | C8 | 74.8° | 89.7° |
| C2' | C1' | N9 | C4 | 105.6° | 90.4° |
| H2' | C2' | C1' | N9 | 18.7° | 119.8° |
| H2' | C2' | C1' | H1' | 138.9° | 1.2° |
| H2'' | C2' | C1' | N9 | 103.0° | 2.8° |
| H2'' | C2' | C1' | H1' | 17.3° | 123.8° |
| C1' | N9 | C8 | C4 | 179.6° | 179.9° |
| C1' | N9 | C8 | N7 | 179.5° | 179.9° |
| C1' | N9 | C8 | H8 | 0.6° | 0.0° |
| C1' | N9 | C4 | C5 | 179.5° | 180.0° |
| C1' | N9 | C4 | N3 | 0.3° | 0.2° |
| H1' | C1' | N9 | C8 | 165.1° | 149.3° |
| H1' | C1' | N9 | C4 | 14.5° | 30.6° |
| N9 | C8 | N7 | H8 | 179.9° | 179.9° |
| N9 | C8 | N7 | C5 | 0.1° | 0.1° |
| C8 | N9 | C4 | C5 | 0.2° | 0.1° |
| C8 | N9 | C4 | N3 | 180.0° | 179.9° |
| C4 | N9 | C8 | N7 | 0.2° | 0.0° |
| C4 | N9 | C8 | H8 | 179.7° | 179.9° |
| N9 | C4 | C5 | N7 | 0.2° | 0.1° |
| N9 | C4 | C5 | C6 | 179.9° | 180.0° |
| N9 | C4 | C5 | N3 | 179.8° | 179.9° |
| N9 | C4 | N3 | C2 | 179.8° | 180.0° |
| C8 | N7 | C5 | C6 | 180.0° | 180.0° |
| C8 | N7 | C5 | C4 | 0.1° | 0.1° |
| H8 | C8 | N7 | C5 | 179.8° | 180.0° |
| N7 | C5 | C6 | C4 | 179.9° | 179.9° |
| N7 | C5 | C6 | O6 | 0.5° | 0.0° |
| N7 | C5 | C6 | N1 | 179.9° | 179.8° |
| N7 | C5 | C4 | N3 | 180.0° | 179.9° |
| C5 | C6 | O6 | N1 | 179.6° | 179.8° |
| C5 | C6 | N1 | C2 | 0.1° | 0.5° |
| C5 | C6 | N1 | H1 | 179.5° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.1° |
| C4 | C5 | C6 | O6 | 179.7° | 179.9° |
| C4 | C5 | C6 | N1 | 0.1° | 0.3° |
| C5 | C4 | N3 | C2 | 0.0° | 0.1° |
| O6 | C6 | N1 | C2 | 179.6° | 179.7° |
| O6 | C6 | N1 | H1 | 0.9° | 0.3° |
| C6 | N1 | C2 | H1 | 179.5° | 179.5° |
| C6 | N1 | C2 | N2 | 179.6° | 179.7° |
| C6 | N1 | C2 | N3 | 0.2° | 0.6° |
| N1 | C2 | N2 | N3 | 179.4° | 179.7° |
| N1 | C2 | N2 | CA | 179.5° | 179.7° |
| N1 | C2 | N2 | H2 | 0.6° | 0.2° |
| N1 | C2 | N3 | C4 | 0.1° | 0.4° |
| H1 | N1 | C2 | N2 | 0.0° | 0.3° |
| H1 | N1 | C2 | N3 | 179.4° | 180.0° |
| C2 | N2 | CA | H2 | 180.0° | 179.9° |
| N2 | C2 | N3 | C4 | 179.5° | 179.9° |
| C2 | N2 | CA | CB | 97.8° | 90.0° |
| C2 | N2 | CA | CJ | 140.1° | 150.0° |
| C2 | N2 | CA | HA | 20.8° | 29.9° |
| N3 | C2 | N2 | CA | 0.0° | 0.0° |
| N3 | C2 | N2 | H2 | 180.0° | 179.9° |
| N2 | CA | CB | CJ | 121.6° | 120.0° |
| N2 | CA | CB | HA | 118.7° | 120.0° |
| N2 | CA | CJ | HA | 119.2° | 120.0° |
| N2 | CA | CB | OB | 171.8° | 60.0° |
| N2 | CA | CB | HB1 | 50.7° | 60.0° |
| N2 | CA | CB | HB2 | 68.5° | 180.0° |
| N2 | CA | CJ | CO | 19.1° | 150.0° |
| N2 | CA | CJ | CO' | 160.4° | 30.2° |
| H2 | N2 | CA | CB | 82.1° | 90.1° |
| H2 | N2 | CA | CJ | 39.9° | 29.9° |
| H2 | N2 | CA | HA | 159.3° | 150.0° |
| CB | CA | CJ | HA | 119.5° | 120.0° |
| CA | CB | OB | HB1 | 120.5° | 120.0° |
| CA | CB | OB | HB2 | 120.1° | 120.0° |
| CA | CB | HB1 | HB2 | 119.6° | 120.0° |
| CA | CB | OB | HB | 17.4° | 180.0° |
| CB | CA | CJ | CO | 102.2° | 90.0° |
| CB | CA | CJ | CO' | 78.3° | 89.8° |
| CJ | CA | CB | OB | 50.1° | 60.0° |
| CJ | CA | CB | HB1 | 70.9° | 180.0° |
| CJ | CA | CB | HB2 | 169.9° | 60.0° |
| CA | CJ | CO | CO' | 179.4° | 179.8° |
| CA | CJ | CO | CM | 179.7° | 180.0° |
| CA | CJ | CO | HO | 0.1° | 0.0° |
| CA | CJ | CO' | CM' | 179.9° | 179.8° |
| CA | CJ | CO' | HO' | 0.1° | 0.2° |
| HA | CA | CB | OB | 69.5° | 180.0° |
| HA | CA | CB | HB1 | 169.4° | 60.0° |
| HA | CA | CB | HB2 | 50.2° | 60.1° |
| HA | CA | CJ | CO | 138.3° | 30.0° |
| HA | CA | CJ | CO' | 41.1° | 150.3° |
| OB | CB | HB1 | HB2 | 119.5° | 120.0° |
| HB1 | CB | OB | HB | 103.1° | 60.0° |
| HB2 | CB | OB | HB | 137.5° | 60.0° |
| CJ | CO | CM | HO | 179.8° | 180.0° |
| CO | CJ | CO' | CM' | 0.5° | 0.4° |
| CO | CJ | CO' | HO' | 179.3° | 179.9° |
| CJ | CO | CM | CP | 0.3° | 0.0° |
| CJ | CO | CM | HM | 179.9° | 179.9° |
| CO' | CJ | CO | CM | 0.3° | 0.3° |
| CO' | CJ | CO | HO | 179.5° | 179.8° |
| CJ | CO' | CM' | HO' | 179.8° | 179.7° |
| CJ | CO' | CM' | CP | 0.6° | 0.3° |
| CJ | CO' | CM' | HM' | 179.9° | 179.7° |
| CO | CM | CP | HM | 179.7° | 179.9° |
| CO | CM | CP | CM' | 0.4° | 0.1° |
| CO | CM | CP | HP | 179.6° | 180.0° |
| HO | CO | CM | CP | 179.6° | 180.0° |
| HO | CO | CM | HM | 0.1° | 0.1° |
| CO' | CM' | CP | CM | 0.5° | 0.1° |
| CO' | CM' | CP | HM' | 179.5° | 179.9° |
| CO' | CM' | CP | HP | 179.5° | 179.9° |
| HO' | CO' | CM' | CP | 179.2° | 180.0° |
| HO' | CO' | CM' | HM' | 0.2° | 0.0° |
| CM | CP | CM' | HP | 180.0° | 180.0° |
| CM | CP | CM' | HM' | 180.0° | 180.0° |
| HM | CM | CP | CM' | 179.9° | 180.0° |
| HM | CM | CP | HP | 0.1° | 0.0° |
| HM' | CM' | CP | HP | 0.0° | 0.1° |
