DAT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
PB | O1B | doub | 1.48Å | 1.47Å | |
PB | O2B | sing | 1.61Å | 1.50Å | |
PB | O3B | sing | 1.61Å | 1.59Å | |
PB | O3A | sing | 1.61Å | 1.57Å | |
O2B | HOB2 | sing | 0.97Å | 0.95Å | |
O3B | HOB3 | sing | 0.97Å | 0.95Å | |
PA | O1A | doub | 1.48Å | 1.50Å | |
PA | O2A | sing | 1.61Å | 1.52Å | |
PA | O3A | sing | 1.61Å | 1.57Å | |
PA | O5' | sing | 1.61Å | 1.61Å | |
O2A | HOA2 | sing | 0.97Å | 0.95Å | |
O5' | C5' | sing | 1.43Å | 1.43Å | |
C5' | C4' | sing | 1.53Å | 1.52Å | |
C5' | H5'1 | sing | 1.09Å | 1.12Å | |
C5' | H5'2 | sing | 1.09Å | 1.11Å | |
C4' | O4' | sing | 1.45Å | 1.44Å | |
C4' | C3' | sing | 1.55Å | 1.55Å | |
C4' | H4' | sing | 1.09Å | 1.11Å | |
O4' | C1' | sing | 1.44Å | 1.43Å | |
C3' | O3' | sing | 1.43Å | 1.42Å | |
C3' | C2' | sing | 1.55Å | 1.52Å | |
C3' | H3' | sing | 1.09Å | 1.12Å | |
O3' | HO3' | sing | 0.97Å | 0.95Å | |
C2' | C1' | sing | 1.54Å | 1.52Å | |
C2' | H2'1 | sing | 1.09Å | 1.12Å | |
C2' | H2'2 | sing | 1.09Å | 1.11Å | |
C1' | N9 | sing | 1.46Å | 1.50Å | |
C1' | H1' | sing | 1.09Å | 1.12Å | |
N9 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
N9 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
N7 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
C5 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
C6 | N6 | sing | 1.38Å | 1.33Å | |
C6 | N1 | doub | 1.33Å | 1.39Å | Aromatic |
N6 | HN61 | sing | 0.97Å | 1.02Å | |
N6 | HN62 | sing | 0.97Å | 1.02Å | |
N1 | C2 | sing | 1.32Å | 1.38Å | Aromatic |
C2 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
N3 | C4 | sing | 1.33Å | 1.38Å | Aromatic |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1B | PB | O2B | 119.1° | 109.4° |
O1B | PB | O3B | 107.9° | 109.5° |
O1B | PB | O3A | 106.0° | 109.5° |
O2B | PB | O3B | 109.8° | 109.4° |
O2B | PB | O3A | 110.3° | 109.5° |
PB | O2B | HOB2 | 119.1° | 106.8° |
O3B | PB | O3A | 102.4° | 109.5° |
PB | O3B | HOB3 | 107.9° | 106.9° |
PB | O3A | PA | 130.6° | 106.8° |
O1A | PA | O2A | 119.2° | 109.5° |
O1A | PA | O3A | 108.4° | 109.5° |
O1A | PA | O5' | 110.3° | 109.4° |
O2A | PA | O3A | 108.2° | 109.5° |
O2A | PA | O5' | 108.4° | 109.5° |
PA | O2A | HOA2 | 119.2° | 106.8° |
O3A | PA | O5' | 100.8° | 109.5° |
PA | O5' | C5' | 123.4° | 106.8° |
O5' | C5' | C4' | 111.0° | 109.5° |
O5' | C5' | H5'1 | 111.6° | 109.5° |
O5' | C5' | H5'2 | 111.6° | 109.4° |
C4' | C5' | H5'1 | 111.6° | 109.5° |
C4' | C5' | H5'2 | 111.6° | 109.5° |
C5' | C4' | O4' | 109.7° | 110.7° |
C5' | C4' | C3' | 114.8° | 110.7° |
C5' | C4' | H4' | 104.7° | 110.5° |
H5'1 | C5' | H5'2 | 98.8° | 109.5° |
O4' | C4' | C3' | 106.5° | 103.6° |
O4' | C4' | H4' | 113.3° | 110.5° |
C4' | O4' | C1' | 111.7° | 106.8° |
C3' | C4' | H4' | 108.0° | 110.6° |
C4' | C3' | O3' | 109.6° | 111.0° |
C4' | C3' | C2' | 107.4° | 102.1° |
C4' | C3' | H3' | 111.6° | 110.9° |
O4' | C1' | C2' | 109.2° | 107.4° |
O4' | C1' | N9 | 108.3° | 109.9° |
O4' | C1' | H1' | 112.1° | 109.8° |
O3' | C3' | C2' | 111.7° | 110.9° |
O3' | C3' | H3' | 107.2° | 110.8° |
C3' | O3' | HO3' | 109.6° | 106.8° |
C2' | C3' | H3' | 109.4° | 110.9° |
C3' | C2' | C1' | 105.2° | 104.2° |
C3' | C2' | H2'1 | 113.8° | 110.4° |
C3' | C2' | H2'2 | 113.8° | 110.5° |
C1' | C2' | H2'1 | 113.8° | 110.5° |
C1' | C2' | H2'2 | 113.8° | 110.5° |
C2' | C1' | N9 | 113.7° | 109.9° |
C2' | C1' | H1' | 106.3° | 109.9° |
H2'1 | C2' | H2'2 | 96.6° | 110.5° |
N9 | C1' | H1' | 107.3° | 109.9° |
C1' | N9 | C8 | 127.2° | 126.2° |
C1' | N9 | C4 | 127.8° | 126.3° |
C8 | N9 | C4 | 105.0° | 107.5° |
N9 | C8 | N7 | 114.7° | 110.0° |
N9 | C8 | H8 | 125.0° | 125.0° |
N9 | C4 | C5 | 105.5° | 106.0° |
N9 | C4 | N3 | 127.3° | 134.9° |
N7 | C8 | H8 | 120.3° | 125.0° |
C8 | N7 | C5 | 103.9° | 109.5° |
N7 | C5 | C6 | 133.3° | 134.7° |
N7 | C5 | C4 | 110.8° | 107.1° |
C6 | C5 | C4 | 115.9° | 118.2° |
C5 | C6 | N6 | 123.4° | 120.8° |
C5 | C6 | N1 | 118.5° | 118.4° |
C5 | C4 | N3 | 127.2° | 119.1° |
N6 | C6 | N1 | 118.1° | 120.7° |
C6 | N6 | HN61 | 123.4° | 120.0° |
C6 | N6 | HN62 | 107.3° | 119.9° |
C6 | N1 | C2 | 118.6° | 121.2° |
HN61 | N6 | HN62 | 107.2° | 120.1° |
N1 | C2 | N3 | 127.9° | 122.5° |
N1 | C2 | H2 | 117.1° | 118.8° |
N3 | C2 | H2 | 115.0° | 118.8° |
C2 | N3 | C4 | 111.9° | 120.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1B | PB | O2B | O3B | 125.1° | 120.0° |
O1B | PB | O2B | O3A | 122.8° | 120.0° |
O1B | PB | O3B | O3A | 111.6° | 120.1° |
O1B | PB | O2B | HOB2 | 180.0° | 60.0° |
O1B | PB | O3B | HOB3 | 180.0° | 180.0° |
O1B | PB | O3A | PA | 0.0° | 60.0° |
O2B | PB | O3B | O3A | 117.1° | 120.0° |
O2B | PB | O3B | HOB3 | 48.7° | 60.0° |
O2B | PB | O3A | PA | 130.2° | 180.0° |
O3B | PB | O2B | HOB2 | 54.9° | 60.0° |
O3B | PB | O3A | PA | 113.0° | 60.0° |
O3A | PB | O2B | HOB2 | 57.2° | 180.0° |
O3A | PB | O3B | HOB3 | 68.4° | 60.0° |
PB | O3A | PA | O1A | 31.8° | 60.0° |
PB | O3A | PA | O2A | 98.7° | 60.0° |
PB | O3A | PA | O5' | 147.7° | 180.0° |
O1A | PA | O2A | O3A | 124.3° | 120.0° |
O1A | PA | O2A | O5' | 127.3° | 120.0° |
O1A | PA | O3A | O5' | 115.8° | 119.9° |
O1A | PA | O2A | HOA2 | 180.0° | 180.0° |
O1A | PA | O5' | C5' | 152.4° | 60.0° |
O2A | PA | O3A | O5' | 113.6° | 120.0° |
O2A | PA | O5' | C5' | 20.2° | 60.0° |
O3A | PA | O2A | HOA2 | 55.7° | 60.0° |
O3A | PA | O5' | C5' | 93.2° | 180.0° |
O5' | PA | O2A | HOA2 | 52.8° | 60.0° |
PA | O5' | C5' | C4' | 130.6° | 180.0° |
PA | O5' | C5' | H5'1 | 5.4° | 59.9° |
PA | O5' | C5' | H5'2 | 104.1° | 60.0° |
O5' | C5' | C4' | H5'1 | 125.2° | 120.0° |
O5' | C5' | C4' | H5'2 | 125.3° | 120.0° |
O5' | C5' | H5'1 | H5'2 | 117.5° | 119.9° |
O5' | C5' | C4' | O4' | 71.2° | 65.7° |
O5' | C5' | C4' | C3' | 48.6° | 180.0° |
O5' | C5' | C4' | H4' | 166.9° | 57.1° |
C4' | C5' | H5'1 | H5'2 | 117.6° | 120.0° |
C5' | C4' | O4' | C3' | 124.8° | 118.7° |
C5' | C4' | O4' | H4' | 116.6° | 122.8° |
C5' | C4' | C3' | H4' | 116.4° | 122.9° |
C5' | C4' | O4' | C1' | 124.8° | 158.5° |
C5' | C4' | C3' | O3' | 117.0° | 86.1° |
C5' | C4' | C3' | C2' | 121.5° | 155.6° |
C5' | C4' | C3' | H3' | 1.5° | 37.5° |
H5'1 | C5' | C4' | O4' | 163.5° | 174.3° |
H5'1 | C5' | C4' | C3' | 76.6° | 60.0° |
H5'1 | C5' | C4' | H4' | 41.7° | 62.9° |
H5'2 | C5' | C4' | O4' | 54.0° | 54.3° |
H5'2 | C5' | C4' | C3' | 173.9° | 60.0° |
H5'2 | C5' | C4' | H4' | 67.8° | 177.1° |
O4' | C4' | C3' | H4' | 122.0° | 118.4° |
O4' | C4' | C3' | O3' | 121.3° | 155.2° |
O4' | C4' | C3' | C2' | 0.2° | 36.9° |
O4' | C4' | C3' | H3' | 120.1° | 81.3° |
C4' | O4' | C1' | C2' | 0.1° | 26.3° |
C4' | O4' | C1' | N9 | 124.4° | 145.9° |
C4' | O4' | C1' | H1' | 117.4° | 93.2° |
C3' | C4' | O4' | C1' | 0.0° | 39.8° |
C4' | C3' | O3' | C2' | 118.8° | 112.8° |
C4' | C3' | O3' | H3' | 121.3° | 123.6° |
C4' | C3' | C2' | H3' | 121.3° | 118.2° |
C4' | C3' | O3' | HO3' | 180.0° | 174.2° |
C4' | C3' | C2' | C1' | 0.2° | 20.9° |
C4' | C3' | C2' | H2'1 | 125.0° | 97.8° |
C4' | C3' | C2' | H2'2 | 125.5° | 139.6° |
H4' | C4' | O4' | C1' | 118.6° | 78.7° |
H4' | C4' | C3' | O3' | 0.6° | 36.8° |
H4' | C4' | C3' | C2' | 122.1° | 81.5° |
H4' | C4' | C3' | H3' | 118.0° | 160.3° |
O4' | C1' | C2' | C3' | 0.2° | 2.0° |
O4' | C1' | C2' | N9 | 121.0° | 119.5° |
O4' | C1' | C2' | H1' | 121.1° | 119.5° |
O4' | C1' | C2' | H2'1 | 125.1° | 120.6° |
O4' | C1' | C2' | H2'2 | 125.5° | 116.8° |
O4' | C1' | N9 | H1' | 121.1° | 120.9° |
O4' | C1' | N9 | C8 | 15.7° | 28.4° |
O4' | C1' | N9 | C4 | 164.1° | 151.7° |
O3' | C3' | C2' | H3' | 118.5° | 123.6° |
O3' | C3' | C2' | C1' | 119.9° | 139.1° |
O3' | C3' | C2' | H2'1 | 114.8° | 20.4° |
O3' | C3' | C2' | H2'2 | 5.4° | 102.2° |
C2' | C3' | O3' | HO3' | 61.1° | 61.4° |
C3' | C2' | C1' | H2'1 | 125.3° | 118.6° |
C3' | C2' | C1' | H2'2 | 125.3° | 118.7° |
C3' | C2' | H2'1 | H2'2 | 119.7° | 122.6° |
C3' | C2' | C1' | N9 | 121.2° | 121.5° |
C3' | C2' | C1' | H1' | 120.9° | 117.5° |
H3' | C3' | O3' | HO3' | 58.7° | 62.2° |
H3' | C3' | C2' | C1' | 121.5° | 97.3° |
H3' | C3' | C2' | H2'1 | 3.7° | 144.0° |
H3' | C3' | C2' | H2'2 | 113.2° | 21.4° |
C1' | C2' | H2'1 | H2'2 | 119.7° | 122.6° |
C2' | C1' | N9 | H1' | 117.3° | 121.0° |
C2' | C1' | N9 | C8 | 105.8° | 89.6° |
C2' | C1' | N9 | C4 | 74.3° | 90.2° |
H2'1 | C2' | C1' | N9 | 4.0° | 119.9° |
H2'1 | C2' | C1' | H1' | 113.9° | 1.1° |
H2'2 | C2' | C1' | N9 | 113.4° | 2.8° |
H2'2 | C2' | C1' | H1' | 4.5° | 123.8° |
C1' | N9 | C8 | C4 | 179.9° | 179.9° |
C1' | N9 | C8 | N7 | 179.8° | 180.0° |
C1' | N9 | C8 | H8 | 0.2° | 0.1° |
C1' | N9 | C4 | C5 | 179.8° | 179.7° |
C1' | N9 | C4 | N3 | 0.0° | 0.1° |
H1' | C1' | N9 | C8 | 136.9° | 149.3° |
H1' | C1' | N9 | C4 | 43.0° | 30.8° |
N9 | C8 | N7 | H8 | 180.0° | 179.9° |
N9 | C8 | N7 | C5 | 0.0° | 0.3° |
C8 | N9 | C4 | C5 | 0.0° | 0.2° |
C8 | N9 | C4 | N3 | 179.9° | 180.0° |
C4 | N9 | C8 | N7 | 0.1° | 0.1° |
C4 | N9 | C8 | H8 | 179.9° | 180.0° |
N9 | C4 | C5 | N7 | 0.0° | 0.3° |
N9 | C4 | C5 | C6 | 179.9° | 179.6° |
N9 | C4 | C5 | N3 | 179.9° | 179.9° |
N9 | C4 | N3 | C2 | 180.0° | 179.9° |
C8 | N7 | C5 | C6 | 179.9° | 179.5° |
C8 | N7 | C5 | C4 | 0.0° | 0.4° |
H8 | C8 | N7 | C5 | 179.9° | 179.8° |
N7 | C5 | C6 | C4 | 179.9° | 179.0° |
N7 | C5 | C6 | N6 | 0.0° | 0.7° |
N7 | C5 | C6 | N1 | 179.9° | 179.6° |
N7 | C5 | C4 | N3 | 179.9° | 179.8° |
C5 | C6 | N6 | N1 | 179.9° | 179.7° |
C5 | C6 | N6 | HN61 | 180.0° | 179.7° |
C5 | C6 | N6 | HN62 | 54.8° | 0.5° |
C5 | C6 | N1 | C2 | 0.2° | 0.4° |
C6 | C5 | C4 | N3 | 0.2° | 0.5° |
C4 | C5 | C6 | N6 | 179.8° | 179.7° |
C4 | C5 | C6 | N1 | 0.2° | 0.6° |
C5 | C4 | N3 | C2 | 0.1° | 0.3° |
C6 | N6 | HN61 | HN62 | 125.2° | 179.8° |
N6 | C6 | N1 | C2 | 179.9° | 179.9° |
N1 | C6 | N6 | HN61 | 0.1° | 0.0° |
N1 | C6 | N6 | HN62 | 125.3° | 179.8° |
C6 | N1 | C2 | N3 | 0.1° | 0.1° |
C6 | N1 | C2 | H2 | 179.9° | 180.0° |
N1 | C2 | N3 | H2 | 180.0° | 179.9° |
N1 | C2 | N3 | C4 | 0.0° | 0.0° |
H2 | C2 | N3 | C4 | 179.9° | 180.0° |