PPS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S2 | OS1 | sing | 1.63Å | 0.00Å | |
S2 | OS2 | doub | 1.45Å | 0.00Å | |
S2 | OS3 | doub | 1.45Å | 0.00Å | |
S2 | O6P | sing | 1.63Å | 47.93Å | |
OS1 | HO1 | sing | 0.99Å | 0.95Å | |
O6P | P2 | sing | 1.62Å | 1.50Å | |
P2 | O4P | doub | 1.50Å | 1.49Å | |
P2 | O5P | sing | 1.62Å | 1.63Å | |
P2 | O5' | sing | 1.62Å | 1.63Å | |
O5P | HO5P | sing | 0.98Å | 0.95Å | |
O5' | C5' | sing | 1.42Å | 1.40Å | |
C5' | C4' | sing | 1.52Å | 1.52Å | |
C5' | H5'1 | sing | 1.09Å | 1.12Å | |
C5' | H5'2 | sing | 1.09Å | 1.12Å | |
C4' | O4' | sing | 1.44Å | 1.41Å | |
C4' | C3' | sing | 1.52Å | 1.50Å | |
C4' | H4' | sing | 1.10Å | 1.12Å | |
O4' | C1' | sing | 1.44Å | 1.43Å | |
C1' | N9 | sing | 1.46Å | 1.46Å | |
C1' | C2' | sing | 1.53Å | 1.52Å | |
C1' | H1' | sing | 1.10Å | 1.12Å | |
N9 | C4 | sing | 1.37Å | 1.40Å | Aromatic |
N9 | C8 | sing | 1.37Å | 1.42Å | Aromatic |
C4 | N3 | sing | 1.34Å | 1.31Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
N3 | C2 | doub | 1.35Å | 1.33Å | Aromatic |
C2 | N1 | sing | 1.35Å | 1.32Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
N1 | C6 | doub | 1.36Å | 1.34Å | Aromatic |
C6 | N6 | sing | 1.41Å | 1.34Å | |
C6 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
N6 | HN61 | sing | 1.00Å | 1.02Å | |
N6 | HN62 | sing | 1.00Å | 1.02Å | |
C5 | N7 | sing | 1.37Å | 1.45Å | Aromatic |
N7 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C2' | O2' | sing | 1.43Å | 1.42Å | |
C2' | C3' | sing | 1.52Å | 1.46Å | |
C2' | H2' | sing | 1.09Å | 1.12Å | |
O2' | HO2' | sing | 0.97Å | 0.95Å | |
C3' | O3' | sing | 1.41Å | 1.42Å | |
C3' | H3' | sing | 1.10Å | 1.11Å | |
O3' | P1 | sing | 1.61Å | 1.59Å | |
P1 | O1P | sing | 1.62Å | 1.49Å | |
P1 | O2P | sing | 1.62Å | 1.49Å | |
P1 | O3P | doub | 1.50Å | 1.46Å | |
O1P | HO1P | sing | 0.98Å | 0.95Å | |
O2P | HO2P | sing | 0.98Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OS1 | S2 | OS2 | 90.0° | 107.5° |
OS1 | S2 | OS3 | 90.0° | 107.4° |
OS1 | S2 | O6P | 90.0° | 102.6° |
S2 | OS1 | HO1 | 90.0° | 115.3° |
OS2 | S2 | OS3 | 90.0° | 120.6° |
OS2 | S2 | O6P | 90.0° | 108.9° |
OS3 | S2 | O6P | 90.0° | 108.4° |
S2 | O6P | P2 | 79.8° | 114.7° |
O6P | P2 | O4P | 118.8° | 116.2° |
O6P | P2 | O5P | 109.2° | 102.8° |
O6P | P2 | O5' | 107.8° | 101.7° |
O4P | P2 | O5P | 109.1° | 114.1° |
O4P | P2 | O5' | 109.5° | 116.4° |
O5P | P2 | O5' | 100.9° | 103.7° |
P2 | O5P | HO5P | 109.2° | 119.0° |
P2 | O5' | C5' | 121.5° | 118.6° |
O5' | C5' | C4' | 112.8° | 108.7° |
O5' | C5' | H5'1 | 111.0° | 109.1° |
O5' | C5' | H5'2 | 111.0° | 109.2° |
C4' | C5' | H5'1 | 111.0° | 110.1° |
C4' | C5' | H5'2 | 111.0° | 110.1° |
C5' | C4' | O4' | 114.5° | 109.8° |
C5' | C4' | C3' | 111.3° | 113.5° |
C5' | C4' | H4' | 103.3° | 108.7° |
H5'1 | C5' | H5'2 | 99.4° | 109.6° |
O4' | C4' | C3' | 104.8° | 105.2° |
O4' | C4' | H4' | 110.0° | 108.3° |
C4' | O4' | C1' | 107.8° | 108.3° |
C3' | C4' | H4' | 113.2° | 111.2° |
C4' | C3' | C2' | 100.9° | 102.2° |
C4' | C3' | O3' | 102.7° | 112.2° |
C4' | C3' | H3' | 120.1° | 110.2° |
O4' | C1' | N9 | 110.4° | 109.4° |
O4' | C1' | C2' | 104.7° | 107.6° |
O4' | C1' | H1' | 113.0° | 108.2° |
N9 | C1' | C2' | 112.1° | 113.7° |
N9 | C1' | H1' | 105.6° | 105.2° |
C1' | N9 | C4 | 123.5° | 126.9° |
C1' | N9 | C8 | 130.4° | 126.1° |
C2' | C1' | H1' | 111.2° | 112.6° |
C1' | C2' | O2' | 120.6° | 109.3° |
C1' | C2' | C3' | 97.9° | 102.9° |
C1' | C2' | H2' | 111.5° | 114.0° |
C4 | N9 | C8 | 106.0° | 107.0° |
N9 | C4 | N3 | 126.4° | 127.5° |
N9 | C4 | C5 | 108.1° | 105.2° |
N9 | C8 | N7 | 111.0° | 112.2° |
N9 | C8 | H8 | 126.8° | 122.2° |
N3 | C4 | C5 | 125.5° | 127.2° |
C4 | N3 | C2 | 111.7° | 110.5° |
C4 | C5 | C6 | 116.5° | 116.9° |
C4 | C5 | N7 | 109.2° | 110.8° |
N3 | C2 | N1 | 131.3° | 128.9° |
N3 | C2 | H2 | 115.0° | 115.6° |
N1 | C2 | H2 | 113.7° | 115.5° |
C2 | N1 | C6 | 116.1° | 117.5° |
N1 | C6 | N6 | 116.3° | 120.2° |
N1 | C6 | C5 | 118.5° | 119.1° |
N6 | C6 | C5 | 125.1° | 120.7° |
C6 | N6 | HN61 | 109.7° | 119.5° |
C6 | N6 | HN62 | 116.3° | 119.4° |
C6 | C5 | N7 | 134.2° | 132.4° |
HN61 | N6 | HN62 | 109.7° | 120.8° |
C5 | N7 | C8 | 105.2° | 104.8° |
N7 | C8 | H8 | 122.3° | 125.6° |
O2' | C2' | C3' | 112.9° | 111.2° |
O2' | C2' | H2' | 96.1° | 106.9° |
C2' | O2' | HO2' | 120.6° | 107.3° |
C3' | C2' | H2' | 119.4° | 112.6° |
C2' | C3' | O3' | 113.3° | 113.5° |
C2' | C3' | H3' | 110.6° | 109.5° |
O3' | C3' | H3' | 109.1° | 109.0° |
C3' | O3' | P1 | 119.0° | 118.1° |
O3' | P1 | O1P | 103.5° | 103.8° |
O3' | P1 | O2P | 106.0° | 102.6° |
O3' | P1 | O3P | 100.4° | 115.2° |
O1P | P1 | O2P | 115.8° | 103.3° |
O1P | P1 | O3P | 114.1° | 115.3° |
P1 | O1P | HO1P | 103.5° | 118.9° |
O2P | P1 | O3P | 114.8° | 115.0° |
P1 | O2P | HO2P | 105.9° | 118.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OS1 | S2 | OS2 | OS3 | 90.0° | 123.4° |
OS1 | S2 | OS2 | O6P | 90.0° | 110.4° |
OS1 | S2 | OS3 | O6P | 90.0° | 110.2° |
OS1 | S2 | O6P | P2 | 90.0° | 173.7° |
OS2 | S2 | OS3 | O6P | 90.0° | 126.4° |
OS2 | S2 | OS1 | HO1 | 90.0° | 161.5° |
OS2 | S2 | O6P | P2 | 90.0° | 60.0° |
OS3 | S2 | OS1 | HO1 | 90.0° | 67.3° |
OS3 | S2 | O6P | P2 | 90.0° | 72.9° |
O6P | S2 | OS1 | HO1 | 90.0° | 46.9° |
S2 | O6P | P2 | O4P | 145.1° | 60.0° |
S2 | O6P | P2 | O5P | 19.2° | 174.7° |
S2 | O6P | P2 | O5' | 89.6° | 67.4° |
O6P | P2 | O4P | O5P | 126.0° | 119.3° |
O6P | P2 | O4P | O5' | 124.4° | 119.8° |
O6P | P2 | O5P | O5' | 113.4° | 105.7° |
O6P | P2 | O5P | HO5P | 180.0° | 79.5° |
O6P | P2 | O5' | C5' | 54.9° | 172.7° |
O4P | P2 | O5P | O5' | 115.3° | 127.7° |
O4P | P2 | O5P | HO5P | 48.7° | 47.1° |
O4P | P2 | O5' | C5' | 75.8° | 60.0° |
O5P | P2 | O5' | C5' | 169.3° | 66.2° |
O5' | P2 | O5P | HO5P | 66.6° | 174.8° |
P2 | O5' | C5' | C4' | 155.4° | 180.0° |
P2 | O5' | C5' | H5'1 | 79.3° | 59.9° |
P2 | O5' | C5' | H5'2 | 30.2° | 59.9° |
O5' | C5' | C4' | H5'1 | 125.3° | 119.5° |
O5' | C5' | C4' | H5'2 | 125.2° | 119.6° |
O5' | C5' | H5'1 | H5'2 | 116.9° | 119.5° |
O5' | C5' | C4' | O4' | 53.4° | 62.1° |
O5' | C5' | C4' | C3' | 65.3° | 179.5° |
O5' | C5' | C4' | H4' | 172.9° | 56.2° |
C4' | C5' | H5'1 | H5'2 | 116.8° | 121.3° |
C5' | C4' | O4' | C3' | 122.3° | 122.5° |
C5' | C4' | O4' | H4' | 115.7° | 118.5° |
C5' | C4' | C3' | H4' | 115.8° | 122.9° |
C5' | C4' | O4' | C1' | 110.2° | 148.9° |
C5' | C4' | C3' | C2' | 85.8° | 157.1° |
C5' | C4' | C3' | O3' | 157.1° | 80.9° |
C5' | C4' | C3' | H3' | 36.0° | 40.7° |
H5'1 | C5' | C4' | O4' | 71.9° | 57.4° |
H5'1 | C5' | C4' | C3' | 169.5° | 60.1° |
H5'1 | C5' | C4' | H4' | 47.7° | 175.7° |
H5'2 | C5' | C4' | O4' | 178.6° | 178.3° |
H5'2 | C5' | C4' | C3' | 60.0° | 60.9° |
H5'2 | C5' | C4' | H4' | 61.8° | 63.4° |
O4' | C4' | C3' | H4' | 119.8° | 117.0° |
C4' | O4' | C1' | N9 | 138.9° | 129.0° |
C4' | O4' | C1' | C2' | 18.1° | 5.0° |
C4' | O4' | C1' | H1' | 103.1° | 116.9° |
O4' | C4' | C3' | C2' | 38.5° | 37.0° |
O4' | C4' | C3' | O3' | 78.6° | 159.0° |
O4' | C4' | C3' | H3' | 160.3° | 79.3° |
C3' | C4' | O4' | C1' | 12.1° | 26.4° |
C4' | C3' | C2' | C1' | 47.0° | 32.8° |
C4' | C3' | C2' | O2' | 175.1° | 84.1° |
C4' | C3' | C2' | O3' | 109.0° | 121.0° |
C4' | C3' | C2' | H3' | 128.2° | 116.9° |
C4' | C3' | C2' | H2' | 73.2° | 156.0° |
C4' | C3' | O3' | H3' | 128.4° | 122.4° |
C4' | C3' | O3' | P1 | 126.3° | 175.2° |
H4' | C4' | O4' | C1' | 134.1° | 92.6° |
H4' | C4' | C3' | C2' | 158.4° | 79.9° |
H4' | C4' | C3' | O3' | 41.3° | 42.0° |
H4' | C4' | C3' | H3' | 79.9° | 163.7° |
O4' | C1' | N9 | C2' | 116.3° | 120.3° |
O4' | C1' | N9 | H1' | 122.4° | 116.0° |
O4' | C1' | C2' | H1' | 122.3° | 119.2° |
O4' | C1' | N9 | C4 | 108.9° | 146.1° |
O4' | C1' | N9 | C8 | 74.4° | 33.9° |
O4' | C1' | C2' | O2' | 163.7° | 100.1° |
O4' | C1' | C2' | C3' | 41.1° | 18.1° |
O4' | C1' | C2' | H2' | 84.9° | 140.4° |
N9 | C1' | C2' | H1' | 118.0° | 119.5° |
C1' | N9 | C4 | C8 | 177.4° | 180.0° |
C1' | N9 | C4 | N3 | 7.0° | 0.0° |
C1' | N9 | C4 | C5 | 174.6° | 180.0° |
C1' | N9 | C8 | N7 | 170.6° | 180.0° |
C1' | N9 | C8 | H8 | 9.4° | 0.0° |
N9 | C1' | C2' | O2' | 76.6° | 138.5° |
N9 | C1' | C2' | C3' | 160.8° | 103.2° |
N9 | C1' | C2' | H2' | 34.8° | 19.0° |
C2' | C1' | N9 | C4 | 134.9° | 93.6° |
C2' | C1' | N9 | C8 | 41.9° | 86.4° |
C1' | C2' | O2' | C3' | 115.1° | 112.9° |
C1' | C2' | O2' | H2' | 119.4° | 123.8° |
C1' | C2' | C3' | H2' | 120.2° | 123.2° |
C1' | C2' | O2' | HO2' | 180.0° | 128.0° |
C1' | C2' | C3' | O3' | 62.0° | 153.8° |
C1' | C2' | C3' | H3' | 175.2° | 84.1° |
H1' | C1' | N9 | C4 | 13.5° | 30.0° |
H1' | C1' | N9 | C8 | 163.2° | 150.0° |
H1' | C1' | C2' | O2' | 41.4° | 19.1° |
H1' | C1' | C2' | C3' | 81.2° | 137.3° |
H1' | C1' | C2' | H2' | 152.8° | 100.5° |
N9 | C4 | N3 | C5 | 178.2° | 180.0° |
N9 | C4 | N3 | C2 | 176.0° | 180.0° |
N9 | C4 | C5 | C6 | 179.5° | 180.0° |
N9 | C4 | C5 | N7 | 1.6° | 0.0° |
C4 | N9 | C8 | N7 | 6.6° | 0.0° |
C4 | N9 | C8 | H8 | 173.4° | 180.0° |
C8 | N9 | C4 | N3 | 175.6° | 180.0° |
C8 | N9 | C4 | C5 | 2.8° | 0.0° |
N9 | C8 | N7 | C5 | 7.3° | 0.0° |
N9 | C8 | N7 | H8 | 180.0° | 180.0° |
C4 | N3 | C2 | N1 | 6.0° | 0.0° |
C4 | N3 | C2 | H2 | 174.0° | 179.9° |
N3 | C4 | C5 | C6 | 1.0° | 0.0° |
N3 | C4 | C5 | N7 | 180.0° | 180.0° |
C5 | C4 | N3 | C2 | 5.8° | 0.0° |
C4 | C5 | C6 | N1 | 4.8° | 0.0° |
C4 | C5 | C6 | N6 | 170.8° | 180.0° |
C4 | C5 | C6 | N7 | 178.6° | 180.0° |
C4 | C5 | N7 | C8 | 5.5° | 0.0° |
N3 | C2 | N1 | H2 | 180.0° | 180.0° |
N3 | C2 | N1 | C6 | 0.6° | 0.0° |
C2 | N1 | C6 | N6 | 171.0° | 180.0° |
C2 | N1 | C6 | C5 | 4.9° | 0.0° |
H2 | C2 | N1 | C6 | 179.4° | 179.9° |
N1 | C6 | N6 | C5 | 175.7° | 180.0° |
N1 | C6 | N6 | HN61 | 54.7° | 177.9° |
N1 | C6 | N6 | HN62 | 180.0° | 4.2° |
N1 | C6 | C5 | N7 | 173.9° | 179.9° |
C6 | N6 | HN61 | HN62 | 129.0° | 173.7° |
N6 | C6 | C5 | N7 | 10.6° | 0.1° |
C5 | C6 | N6 | HN61 | 120.9° | 2.1° |
C5 | C6 | N6 | HN62 | 4.3° | 175.8° |
C6 | C5 | N7 | C8 | 175.8° | 180.0° |
C5 | N7 | C8 | H8 | 172.7° | 180.0° |
O2' | C2' | C3' | H2' | 111.7° | 120.0° |
O2' | C2' | C3' | O3' | 66.0° | 36.9° |
O2' | C2' | C3' | H3' | 56.8° | 159.0° |
C3' | C2' | O2' | HO2' | 64.9° | 119.2° |
C2' | C3' | O3' | H3' | 123.7° | 122.4° |
C2' | C3' | O3' | P1 | 125.8° | 60.0° |
H2' | C2' | O2' | HO2' | 60.6° | 4.2° |
H2' | C2' | C3' | O3' | 177.8° | 83.1° |
H2' | C2' | C3' | H3' | 55.0° | 39.0° |
C3' | O3' | P1 | O1P | 20.5° | 173.0° |
C3' | O3' | P1 | O2P | 142.7° | 65.7° |
C3' | O3' | P1 | O3P | 97.6° | 60.0° |
H3' | C3' | O3' | P1 | 2.2° | 62.4° |
O3' | P1 | O1P | O2P | 115.4° | 106.8° |
O3' | P1 | O1P | O3P | 108.0° | 126.9° |
O3' | P1 | O2P | O3P | 109.7° | 125.8° |
O3' | P1 | O1P | HO1P | 180.0° | 175.8° |
O3' | P1 | O2P | HO2P | 180.0° | 173.8° |
O1P | P1 | O2P | O3P | 136.2° | 126.5° |
O1P | P1 | O2P | HO2P | 66.0° | 78.5° |
O2P | P1 | O1P | HO1P | 64.6° | 77.5° |
O3P | P1 | O1P | HO1P | 71.9° | 48.8° |
O3P | P1 | O2P | HO2P | 70.2° | 48.0° |