JSQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1G | PG | doub | 1.48Å | 1.51Å | |
PG | O3G | sing | 1.61Å | 1.51Å | |
PG | O3B | sing | 1.61Å | 1.61Å | |
PG | O2G | sing | 1.61Å | 1.51Å | |
O1B | PB | doub | 1.48Å | 1.51Å | |
O3B | PB | sing | 1.61Å | 1.61Å | |
O2B | PB | sing | 1.61Å | 1.50Å | |
PB | O3A | sing | 1.61Å | 1.61Å | |
O2A | PA | doub | 1.48Å | 1.52Å | |
O3A | PA | sing | 1.61Å | 1.61Å | |
O3' | C3' | sing | 1.43Å | 1.42Å | |
C5' | C4' | sing | 1.53Å | 1.53Å | |
C5' | O5' | sing | 1.43Å | 1.43Å | |
PA | O5' | sing | 1.61Å | 1.62Å | |
PA | O1A | sing | 1.61Å | 1.50Å | |
C4' | C3' | sing | 1.54Å | 1.54Å | |
C4' | O4' | sing | 1.44Å | 1.44Å | |
C3' | C2' | sing | 1.55Å | 1.54Å | |
O2' | C2' | sing | 1.43Å | 1.43Å | |
O4' | C1' | sing | 1.44Å | 1.44Å | |
C2' | C1' | sing | 1.55Å | 1.54Å | |
C1' | N9 | sing | 1.46Å | 1.46Å | |
N9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
N9 | C4 | sing | 1.37Å | 1.36Å | Aromatic |
C8 | N7 | doub | 1.30Å | 1.30Å | Aromatic |
N7 | C5 | sing | 1.36Å | 1.35Å | Aromatic |
C4 | N3 | doub | 1.33Å | 1.32Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
N3 | C2 | sing | 1.32Å | 1.31Å | Aromatic |
C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
C2 | F2 | sing | 1.35Å | 1.36Å | |
C2 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
C6 | N1 | sing | 1.33Å | 1.32Å | Aromatic |
C6 | N6 | sing | 1.38Å | 1.38Å | |
C1' | H1' | sing | 1.09Å | 1.10Å | |
C2' | H2' | sing | 1.09Å | 1.10Å | |
C3' | H3' | sing | 1.09Å | 1.10Å | |
C4' | H4' | sing | 1.09Å | 1.10Å | |
C5' | H5'2 | sing | 1.09Å | 1.10Å | |
C5' | H5'1 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
N6 | HN62 | sing | 0.97Å | 1.00Å | |
N6 | HN61 | sing | 0.97Å | 1.00Å | |
O1A | H1 | sing | 0.97Å | 0.95Å | |
O2' | HO2' | sing | 0.97Å | 0.95Å | |
O2B | H2 | sing | 0.97Å | 0.95Å | |
O2G | H3 | sing | 0.97Å | 0.95Å | |
O3' | HO3' | sing | 0.97Å | 0.95Å | |
O3G | H4 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1G | PG | O3G | 110.6° | 109.5° |
O1G | PG | O3B | 107.8° | 109.5° |
O1G | PG | O2G | 110.1° | 109.5° |
O3G | PG | O3B | 111.9° | 109.5° |
O3G | PG | O2G | 109.1° | 109.4° |
PG | O3G | H4 | 109.5° | 114.0° |
O3B | PG | O2G | 107.2° | 109.5° |
PG | O3B | PB | 115.3° | 134.0° |
PG | O2G | H3 | 109.5° | 114.0° |
O1B | PB | O3B | 112.1° | 109.4° |
O1B | PB | O2B | 110.2° | 109.5° |
O1B | PB | O3A | 113.8° | 109.5° |
O3B | PB | O2B | 103.4° | 109.5° |
O3B | PB | O3A | 110.8° | 109.5° |
O2B | PB | O3A | 105.9° | 109.5° |
PB | O2B | H2 | 109.5° | 114.0° |
PB | O3A | PA | 117.2° | 134.0° |
O2A | PA | O3A | 112.6° | 109.4° |
O2A | PA | O5' | 111.3° | 109.4° |
O2A | PA | O1A | 110.9° | 109.4° |
O3A | PA | O5' | 108.9° | 109.5° |
O3A | PA | O1A | 106.1° | 109.5° |
O3' | C3' | C4' | 111.1° | 110.6° |
O3' | C3' | C2' | 110.3° | 110.5° |
O3' | C3' | H3' | 111.9° | 110.4° |
C3' | O3' | HO3' | 109.5° | 113.9° |
C4' | C5' | O5' | 109.1° | 109.5° |
C5' | C4' | C3' | 109.4° | 109.9° |
C5' | C4' | O4' | 110.6° | 110.0° |
C5' | C4' | H4' | 110.1° | 110.0° |
C4' | C5' | H5'2 | 109.6° | 109.5° |
C4' | C5' | H5'1 | 109.6° | 109.5° |
C5' | O5' | PA | 109.3° | 123.0° |
O5' | C5' | H5'2 | 109.5° | 109.5° |
O5' | C5' | H5'1 | 109.6° | 109.4° |
O5' | PA | O1A | 106.9° | 109.5° |
PA | O1A | H1 | 109.5° | 114.0° |
C3' | C4' | O4' | 105.3° | 107.3° |
C4' | C3' | C2' | 103.0° | 104.2° |
C4' | C3' | H3' | 110.1° | 110.5° |
C3' | C4' | H4' | 110.0° | 109.9° |
C4' | O4' | C1' | 108.7° | 107.0° |
O4' | C4' | H4' | 111.4° | 109.7° |
C3' | C2' | O2' | 111.8° | 110.9° |
C3' | C2' | C1' | 102.6° | 102.1° |
C3' | C2' | H2' | 109.9° | 110.9° |
C2' | C3' | H3' | 110.1° | 110.5° |
O2' | C2' | C1' | 110.7° | 110.9° |
O2' | C2' | H2' | 111.6° | 110.8° |
C2' | O2' | HO2' | 109.5° | 114.1° |
O4' | C1' | C2' | 108.9° | 103.6° |
O4' | C1' | N9 | 109.5° | 110.7° |
O4' | C1' | H1' | 111.3° | 110.6° |
C2' | C1' | N9 | 105.9° | 110.6° |
C2' | C1' | H1' | 109.9° | 110.6° |
C1' | C2' | H2' | 109.9° | 110.9° |
C1' | N9 | C8 | 125.5° | 126.2° |
C1' | N9 | C4 | 126.5° | 126.3° |
N9 | C1' | H1' | 111.1° | 110.6° |
C8 | N9 | C4 | 107.9° | 107.4° |
N9 | C8 | N7 | 109.9° | 109.9° |
N9 | C8 | H8 | 125.1° | 125.1° |
N9 | C4 | N3 | 134.6° | 134.9° |
N9 | C4 | C5 | 105.6° | 106.0° |
C8 | N7 | C5 | 108.8° | 109.5° |
N7 | C8 | H8 | 125.0° | 125.0° |
N7 | C5 | C4 | 107.8° | 107.1° |
N7 | C5 | C6 | 134.2° | 134.6° |
N3 | C4 | C5 | 119.8° | 119.1° |
C4 | N3 | C2 | 119.7° | 120.6° |
C4 | C5 | C6 | 118.0° | 118.2° |
N3 | C2 | F2 | 118.5° | 118.8° |
N3 | C2 | N1 | 123.2° | 122.3° |
C5 | C6 | N1 | 118.6° | 118.5° |
C5 | C6 | N6 | 119.9° | 120.8° |
F2 | C2 | N1 | 118.3° | 118.9° |
C2 | N1 | C6 | 120.7° | 121.2° |
N1 | C6 | N6 | 121.5° | 120.7° |
C6 | N6 | HN62 | 109.5° | 120.0° |
C6 | N6 | HN61 | 109.5° | 120.0° |
H5'2 | C5' | H5'1 | 109.5° | 109.5° |
HN62 | N6 | HN61 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1G | PG | O3G | O3B | 120.2° | 120.0° |
O1G | PG | O3G | O2G | 121.3° | 120.0° |
O1G | PG | O3B | O2G | 118.5° | 120.0° |
O1G | PG | O3B | PB | 124.6° | 40.0° |
O1G | PG | O2G | H3 | 0.0° | 180.0° |
O1G | PG | O3G | H4 | 0.0° | 60.0° |
O3G | PG | O3B | O2G | 119.6° | 120.0° |
O3G | PG | O3B | PB | 2.8° | 160.0° |
O3G | PG | O2G | H3 | 121.6° | 60.0° |
PG | O3B | PB | O1B | 44.4° | 45.0° |
PG | O3B | PB | O2B | 163.1° | 74.9° |
PG | O3B | PB | O3A | 83.8° | 165.0° |
O3B | PG | O2G | H3 | 117.0° | 60.0° |
O3B | PG | O3G | H4 | 120.3° | 180.0° |
O2G | PG | O3B | PB | 116.8° | 80.0° |
O2G | PG | O3G | H4 | 121.3° | 60.0° |
O1B | PB | O3B | O2B | 118.7° | 119.9° |
O1B | PB | O3B | O3A | 128.2° | 120.0° |
O1B | PB | O2B | O3A | 123.4° | 120.0° |
O1B | PB | O3A | PA | 5.5° | 40.0° |
O1B | PB | O2B | H2 | 0.0° | 180.0° |
O3B | PB | O2B | O3A | 116.6° | 120.1° |
O3B | PB | O3A | PA | 121.8° | 159.9° |
O3B | PB | O2B | H2 | 120.0° | 60.1° |
O2B | PB | O3A | PA | 126.7° | 80.0° |
PB | O3A | PA | O2A | 12.6° | 40.0° |
PB | O3A | PA | O5' | 111.3° | 160.0° |
PB | O3A | PA | O1A | 134.1° | 79.9° |
O3A | PB | O2B | H2 | 123.4° | 60.0° |
O2A | PA | O3A | O5' | 123.9° | 120.0° |
O2A | PA | O3A | O1A | 121.4° | 120.0° |
O2A | PA | O5' | C5' | 47.5° | 55.1° |
O2A | PA | O5' | O1A | 121.2° | 120.0° |
O2A | PA | O1A | H1 | 0.0° | 179.9° |
O3A | PA | O5' | C5' | 77.2° | 175.0° |
O3A | PA | O5' | O1A | 114.1° | 120.1° |
O3A | PA | O1A | H1 | 122.5° | 60.0° |
O3' | C3' | C4' | C5' | 88.7° | 119.8° |
O3' | C3' | C4' | C2' | 118.1° | 118.7° |
O3' | C3' | C4' | H3' | 124.5° | 122.6° |
O3' | C3' | C4' | O4' | 152.5° | 120.6° |
O3' | C3' | C2' | H3' | 123.9° | 122.5° |
O3' | C3' | C2' | O2' | 28.4° | 20.3° |
O3' | C3' | C2' | C1' | 147.0° | 97.9° |
O3' | C3' | C2' | H2' | 96.1° | 143.9° |
O3' | C3' | C4' | H4' | 32.4° | 1.3° |
C4' | C5' | O5' | H5'2 | 119.9° | 120.1° |
C4' | C5' | O5' | H5'1 | 119.9° | 120.0° |
C4' | C5' | O5' | PA | 137.6° | 180.0° |
C5' | C4' | C3' | O4' | 118.8° | 119.6° |
C5' | C4' | C3' | H4' | 121.0° | 121.1° |
C5' | C4' | O4' | H4' | 122.8° | 121.2° |
C5' | C4' | C3' | C2' | 153.2° | 121.5° |
C5' | C4' | O4' | C1' | 144.7° | 145.7° |
C5' | C4' | C3' | H3' | 35.8° | 2.8° |
C4' | C5' | H5'2 | H5'1 | 120.2° | 120.0° |
C5' | O5' | PA | O1A | 168.7° | 64.9° |
O5' | C5' | C4' | C3' | 58.2° | 175.0° |
O5' | C5' | C4' | O4' | 57.3° | 67.0° |
O5' | C5' | C4' | H4' | 179.2° | 54.0° |
O5' | C5' | H5'2 | H5'1 | 120.2° | 120.0° |
PA | O5' | C5' | H5'2 | 102.5° | 59.9° |
PA | O5' | C5' | H5'1 | 17.7° | 60.1° |
O5' | PA | O1A | H1 | 121.5° | 60.1° |
C3' | C4' | O4' | H4' | 119.2° | 119.3° |
C4' | C3' | C2' | H3' | 117.4° | 118.7° |
C4' | C3' | C2' | O2' | 90.3° | 139.1° |
C3' | C4' | O4' | C1' | 26.7° | 26.3° |
C4' | C3' | C2' | C1' | 28.3° | 20.8° |
C4' | C3' | C2' | H2' | 145.3° | 97.3° |
C3' | C4' | C5' | H5'2 | 178.2° | 55.0° |
C3' | C4' | C5' | H5'1 | 61.7° | 65.0° |
C4' | C3' | O3' | HO3' | 180.0° | 176.3° |
O4' | C4' | C3' | C2' | 34.4° | 1.9° |
C4' | O4' | C1' | C2' | 8.2° | 39.8° |
C4' | O4' | C1' | N9 | 123.6° | 158.4° |
C4' | O4' | C1' | H1' | 113.1° | 78.7° |
O4' | C4' | C3' | H3' | 83.0° | 116.8° |
O4' | C4' | C5' | H5'2 | 62.6° | 172.9° |
O4' | C4' | C5' | H5'1 | 177.2° | 52.9° |
C3' | C2' | O2' | C1' | 113.7° | 112.7° |
C3' | C2' | O2' | H2' | 123.5° | 123.6° |
C3' | C2' | C1' | O4' | 13.5° | 36.9° |
C3' | C2' | C1' | H2' | 116.9° | 118.2° |
C3' | C2' | C1' | N9 | 104.2° | 155.5° |
C3' | C2' | C1' | H1' | 135.7° | 81.6° |
C2' | C3' | C4' | H4' | 85.7° | 117.4° |
C3' | C2' | O2' | HO2' | 180.0° | 67.3° |
C2' | C3' | O3' | HO3' | 66.4° | 61.5° |
O2' | C2' | C1' | O4' | 105.9° | 155.1° |
O2' | C2' | C1' | H2' | 123.7° | 123.6° |
O2' | C2' | C1' | N9 | 136.4° | 86.2° |
O2' | C2' | C1' | H1' | 16.3° | 36.6° |
O2' | C2' | C3' | H3' | 152.3° | 102.2° |
O4' | C1' | C2' | N9 | 117.7° | 118.7° |
O4' | C1' | C2' | H1' | 122.2° | 118.5° |
O4' | C1' | N9 | H1' | 123.4° | 122.9° |
O4' | C1' | N9 | C8 | 49.8° | 21.4° |
O4' | C1' | N9 | C4 | 131.4° | 158.6° |
O4' | C1' | C2' | H2' | 130.4° | 81.3° |
C1' | O4' | C4' | H4' | 92.5° | 93.1° |
C2' | C1' | N9 | H1' | 119.3° | 122.8° |
C2' | C1' | N9 | C8 | 67.6° | 92.9° |
C2' | C1' | N9 | C4 | 111.3° | 87.1° |
C1' | C2' | C3' | H3' | 89.1° | 139.6° |
C1' | C2' | O2' | HO2' | 66.3° | 180.0° |
C1' | N9 | C8 | C4 | 179.0° | 180.0° |
C1' | N9 | C8 | N7 | 179.5° | 180.0° |
C1' | N9 | C4 | N3 | 0.9° | 0.0° |
C1' | N9 | C4 | C5 | 179.4° | 180.0° |
N9 | C1' | C2' | H2' | 12.7° | 37.4° |
C1' | N9 | C8 | H8 | 0.5° | 0.0° |
N9 | C8 | N7 | H8 | 180.0° | 179.9° |
N9 | C8 | N7 | C5 | 0.3° | 0.0° |
C8 | N9 | C4 | N3 | 179.9° | 180.0° |
C8 | N9 | C4 | C5 | 0.5° | 0.0° |
C8 | N9 | C1' | H1' | 173.2° | 144.3° |
C4 | N9 | C8 | N7 | 0.5° | 0.0° |
N9 | C4 | C5 | N7 | 0.3° | 0.0° |
N9 | C4 | N3 | C5 | 179.6° | 180.0° |
N9 | C4 | N3 | C2 | 179.6° | 180.0° |
N9 | C4 | C5 | C6 | 179.7° | 180.0° |
C4 | N9 | C1' | H1' | 8.0° | 35.7° |
C4 | N9 | C8 | H8 | 179.5° | 180.0° |
C8 | N7 | C5 | C4 | 0.0° | 0.0° |
C8 | N7 | C5 | C6 | 180.0° | 179.9° |
N7 | C5 | C4 | N3 | 180.0° | 180.0° |
N7 | C5 | C4 | C6 | 180.0° | 179.9° |
N7 | C5 | C6 | N1 | 180.0° | 180.0° |
N7 | C5 | C6 | N6 | 0.2° | 0.1° |
C5 | N7 | C8 | H8 | 179.7° | 179.9° |
N3 | C4 | C5 | C6 | 0.0° | 0.0° |
C4 | N3 | C2 | F2 | 180.0° | 180.0° |
C4 | N3 | C2 | N1 | 0.0° | 0.0° |
C5 | C4 | N3 | C2 | 0.0° | 0.0° |
C4 | C5 | C6 | N1 | 0.1° | 0.1° |
C4 | C5 | C6 | N6 | 179.9° | 180.0° |
N3 | C2 | F2 | N1 | 180.0° | 180.0° |
N3 | C2 | N1 | C6 | 0.1° | 0.1° |
C5 | C6 | N1 | C2 | 0.1° | 0.1° |
C5 | C6 | N1 | N6 | 179.8° | 179.9° |
C5 | C6 | N6 | HN62 | 179.8° | 0.1° |
C5 | C6 | N6 | HN61 | 60.2° | 180.0° |
F2 | C2 | N1 | C6 | 179.9° | 180.0° |
C2 | N1 | C6 | N6 | 179.9° | 180.0° |
N1 | C6 | N6 | HN62 | 0.0° | 180.0° |
N1 | C6 | N6 | HN61 | 120.0° | 0.0° |
C6 | N6 | HN62 | HN61 | 120.0° | 180.0° |
H1' | C1' | C2' | H2' | 107.4° | 160.2° |
H2' | C2' | C3' | H3' | 27.9° | 21.4° |
H2' | C2' | O2' | HO2' | 56.5° | 56.3° |
H3' | C3' | C4' | H4' | 156.9° | 123.9° |
H3' | C3' | O3' | HO3' | 56.5° | 61.1° |
H4' | C4' | C5' | H5'2 | 60.9° | 66.1° |
H4' | C4' | C5' | H5'1 | 59.2° | 173.9° |