PSU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.34Å | 1.37Å | |
N1 | C6 | sing | 1.37Å | 1.33Å | |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
C2 | N3 | sing | 1.35Å | 1.37Å | |
C2 | O2 | doub | 1.22Å | 1.21Å | |
N3 | C4 | sing | 1.35Å | 1.38Å | |
N3 | HN3 | sing | 0.97Å | 1.02Å | |
C4 | C5 | sing | 1.41Å | 1.44Å | |
C4 | O4 | doub | 1.22Å | 1.23Å | |
C5 | C6 | doub | 1.35Å | 1.33Å | |
C5 | C1' | sing | 1.51Å | 1.52Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C1' | C2' | sing | 1.54Å | 1.53Å | |
C1' | O4' | sing | 1.44Å | 1.42Å | |
C1' | H1' | sing | 1.09Å | 1.12Å | |
C2' | O2' | sing | 1.43Å | 1.41Å | |
C2' | C3' | sing | 1.54Å | 1.52Å | |
C2' | H2' | sing | 1.09Å | 1.12Å | |
O2' | HO2' | sing | 0.97Å | 0.95Å | |
C3' | C4' | sing | 1.54Å | 1.52Å | |
C3' | O3' | sing | 1.43Å | 1.42Å | |
C3' | H3' | sing | 1.09Å | 1.12Å | |
C4' | O4' | sing | 1.45Å | 1.45Å | |
C4' | C5' | sing | 1.53Å | 1.51Å | |
C4' | H4' | sing | 1.09Å | 1.11Å | |
O3' | HO3' | sing | 0.97Å | 0.95Å | |
C5' | O5' | sing | 1.43Å | 1.43Å | |
C5' | H5' | sing | 1.09Å | 1.11Å | |
C5' | H5'' | sing | 1.09Å | 1.11Å | |
O5' | P | sing | 1.61Å | 1.59Å | |
P | OP1 | doub | 1.48Å | 1.49Å | |
P | OP2 | sing | 1.61Å | 1.48Å | |
P | OP3 | sing | 1.61Å | 1.61Å | |
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) |
C2 | N1 | C6 | 123.8° | 120.6° |
C2 | N1 | HN1 | 107.1° | 119.7° |
N1 | C2 | N3 | 114.2° | 121.0° |
N1 | C2 | O2 | 123.0° | 119.6° |
C6 | N1 | HN1 | 107.2° | 119.7° |
N1 | C6 | C5 | 121.9° | 119.7° |
N1 | C6 | H6 | 118.6° | 120.1° |
N3 | C2 | O2 | 122.7° | 119.5° |
C2 | N3 | C4 | 126.0° | 120.2° |
C2 | N3 | HN3 | 116.3° | 120.0° |
C4 | N3 | HN3 | 117.7° | 119.8° |
N3 | C4 | C5 | 114.8° | 119.4° |
N3 | C4 | O4 | 119.2° | 120.3° |
C5 | C4 | O4 | 126.0° | 120.3° |
C4 | C5 | C6 | 119.3° | 119.1° |
C4 | C5 | C1' | 118.2° | 120.5° |
C6 | C5 | C1' | 121.7° | 120.4° |
C5 | C6 | H6 | 119.4° | 120.2° |
C5 | C1' | C2' | 113.8° | 110.4° |
C5 | C1' | O4' | 108.7° | 110.4° |
C5 | C1' | H1' | 106.4° | 110.3° |
C2' | C1' | O4' | 107.5° | 104.8° |
C2' | C1' | H1' | 107.6° | 110.3° |
C1' | C2' | O2' | 110.2° | 110.7° |
C1' | C2' | C3' | 101.6° | 104.0° |
C1' | C2' | H2' | 114.9° | 110.5° |
O4' | C1' | H1' | 112.9° | 110.4° |
C1' | O4' | C4' | 109.5° | 105.4° |
O2' | C2' | C3' | 112.0° | 110.5° |
O2' | C2' | H2' | 105.1° | 110.5° |
C2' | O2' | HO2' | 110.2° | 106.8° |
C3' | C2' | H2' | 113.2° | 110.5° |
C2' | C3' | C4' | 102.0° | 104.2° |
C2' | C3' | O3' | 110.4° | 110.5° |
C2' | C3' | H3' | 113.9° | 110.4° |
C4' | C3' | O3' | 110.5° | 110.5° |
C4' | C3' | H3' | 113.9° | 110.5° |
C3' | C4' | O4' | 103.5° | 104.7° |
C3' | C4' | C5' | 115.8° | 110.7° |
C3' | C4' | H4' | 109.3° | 110.2° |
O3' | C3' | H3' | 106.1° | 110.5° |
C3' | O3' | HO3' | 110.4° | 106.8° |
O4' | C4' | C5' | 109.3° | 110.4° |
O4' | C4' | H4' | 115.8° | 110.4° |
C5' | C4' | H4' | 103.6° | 110.3° |
C4' | C5' | O5' | 110.3° | 109.5° |
C4' | C5' | H5' | 111.9° | 109.5° |
C4' | C5' | H5'' | 111.9° | 109.4° |
O5' | C5' | H5' | 111.9° | 109.5° |
O5' | C5' | H5'' | 111.9° | 109.5° |
C5' | O5' | P | 120.5° | 106.8° |
H5' | C5' | H5'' | 98.6° | 109.5° |
O5' | P | OP1 | 108.5° | 109.4° |
O5' | P | OP2 | 107.6° | 109.5° |
O5' | P | OP3 | 103.8° | 109.5° |
OP1 | P | OP2 | 120.0° | 109.5° |
OP1 | P | OP3 | 108.3° | 109.5° |
OP2 | P | OP3 | 107.6° | 109.4° |
P | OP2 | HOP2 | 107.6° | 106.8° |
P | OP3 | HOP3 | 103.8° | 106.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N1 | C6 | HN1 | 125.3° | 180.0° |
N1 | C2 | N3 | O2 | 179.9° | 180.0° |
N1 | C2 | N3 | C4 | 0.2° | 0.3° |
N1 | C2 | N3 | HN3 | 179.8° | 179.9° |
C2 | N1 | C6 | C5 | 0.1° | 0.1° |
C2 | N1 | C6 | H6 | 179.9° | 180.0° |
C6 | N1 | C2 | N3 | 0.2° | 0.0° |
C6 | N1 | C2 | O2 | 179.7° | 180.0° |
N1 | C6 | C5 | C4 | 0.1° | 0.1° |
N1 | C6 | C5 | H6 | 180.0° | 179.9° |
N1 | C6 | C5 | C1' | 168.8° | 180.0° |
HN1 | N1 | C2 | N3 | 125.1° | 180.0° |
HN1 | N1 | C2 | O2 | 55.0° | 0.0° |
HN1 | N1 | C6 | C5 | 125.2° | 179.9° |
HN1 | N1 | C6 | H6 | 54.8° | 0.0° |
C2 | N3 | C4 | HN3 | 180.0° | 179.8° |
C2 | N3 | C4 | C5 | 0.0° | 0.5° |
C2 | N3 | C4 | O4 | 180.0° | 180.0° |
O2 | C2 | N3 | C4 | 179.7° | 179.8° |
O2 | C2 | N3 | HN3 | 0.3° | 0.0° |
N3 | C4 | C5 | O4 | 180.0° | 179.5° |
N3 | C4 | C5 | C6 | 0.2° | 0.4° |
N3 | C4 | C5 | C1' | 169.2° | 179.7° |
HN3 | N3 | C4 | C5 | 180.0° | 179.7° |
HN3 | N3 | C4 | O4 | 0.0° | 0.2° |
C4 | C5 | C6 | C1' | 169.0° | 179.9° |
C4 | C5 | C6 | H6 | 179.9° | 179.8° |
C4 | C5 | C1' | C2' | 67.3° | 60.3° |
C4 | C5 | C1' | O4' | 172.9° | 55.2° |
C4 | C5 | C1' | H1' | 51.1° | 177.5° |
O4 | C4 | C5 | C6 | 179.8° | 179.9° |
O4 | C4 | C5 | C1' | 10.8° | 0.2° |
C6 | C5 | C1' | C2' | 101.8° | 119.9° |
C6 | C5 | C1' | O4' | 18.0° | 124.7° |
C6 | C5 | C1' | H1' | 139.8° | 2.3° |
C1' | C5 | C6 | H6 | 11.2° | 0.1° |
C5 | C1' | C2' | O4' | 120.4° | 118.9° |
C5 | C1' | C2' | H1' | 117.7° | 122.2° |
C5 | C1' | O4' | H1' | 117.8° | 122.3° |
C5 | C1' | C2' | O2' | 142.8° | 98.4° |
C5 | C1' | C2' | C3' | 98.3° | 142.9° |
C5 | C1' | C2' | H2' | 24.3° | 24.3° |
C5 | C1' | O4' | C4' | 125.6° | 159.3° |
C2' | C1' | O4' | H1' | 118.6° | 118.8° |
C1' | C2' | O2' | C3' | 112.4° | 114.7° |
C1' | C2' | O2' | H2' | 124.3° | 122.7° |
C1' | C2' | C3' | H2' | 123.7° | 118.6° |
C1' | C2' | O2' | HO2' | 180.0° | 176.2° |
C1' | C2' | C3' | C4' | 36.4° | 0.1° |
C1' | C2' | C3' | O3' | 153.9° | 118.7° |
C1' | C2' | C3' | H3' | 86.8° | 118.7° |
C2' | C1' | O4' | C4' | 2.0° | 40.4° |
O4' | C1' | C2' | O2' | 96.8° | 142.7° |
O4' | C1' | C2' | C3' | 22.1° | 24.0° |
O4' | C1' | C2' | H2' | 144.7° | 94.6° |
C1' | O4' | C4' | C3' | 25.6° | 40.3° |
C1' | O4' | C4' | C5' | 149.5° | 159.5° |
C1' | O4' | C4' | H4' | 94.0° | 78.3° |
H1' | C1' | C2' | O2' | 25.1° | 23.9° |
H1' | C1' | C2' | C3' | 144.0° | 94.9° |
H1' | C1' | C2' | H2' | 93.4° | 146.5° |
H1' | C1' | O4' | C4' | 116.5° | 78.4° |
O2' | C2' | C3' | H2' | 118.6° | 122.6° |
O2' | C2' | C3' | C4' | 81.2° | 118.9° |
O2' | C2' | C3' | O3' | 36.3° | 0.2° |
O2' | C2' | C3' | H3' | 155.5° | 122.4° |
C3' | C2' | O2' | HO2' | 67.7° | 61.4° |
C2' | C3' | C4' | O3' | 117.5° | 118.8° |
C2' | C3' | C4' | H3' | 123.3° | 118.6° |
C2' | C3' | O3' | H3' | 123.9° | 122.6° |
C2' | C3' | C4' | O4' | 38.6° | 23.8° |
C2' | C3' | C4' | C5' | 158.1° | 142.7° |
C2' | C3' | C4' | H4' | 85.4° | 94.9° |
C2' | C3' | O3' | HO3' | 179.9° | 63.3° |
H2' | C2' | O2' | HO2' | 55.6° | 61.2° |
H2' | C2' | C3' | C4' | 160.2° | 118.5° |
H2' | C2' | C3' | O3' | 82.3° | 122.7° |
H2' | C2' | C3' | H3' | 36.9° | 0.1° |
C4' | C3' | O3' | H3' | 123.9° | 122.6° |
C3' | C4' | O4' | C5' | 123.9° | 119.2° |
C3' | C4' | O4' | H4' | 119.6° | 118.6° |
C3' | C4' | C5' | H4' | 119.6° | 122.3° |
C4' | C3' | O3' | HO3' | 67.9° | 178.1° |
C3' | C4' | C5' | O5' | 69.4° | 176.9° |
C3' | C4' | C5' | H5' | 165.3° | 63.1° |
C3' | C4' | C5' | H5'' | 55.8° | 56.9° |
O3' | C3' | C4' | O4' | 156.1° | 142.5° |
O3' | C3' | C4' | C5' | 84.4° | 98.5° |
O3' | C3' | C4' | H4' | 32.1° | 23.8° |
H3' | C3' | C4' | O4' | 84.7° | 94.9° |
H3' | C3' | C4' | C5' | 34.9° | 24.1° |
H3' | C3' | C4' | H4' | 151.4° | 146.5° |
H3' | C3' | O3' | HO3' | 56.0° | 59.3° |
O4' | C4' | C5' | H4' | 124.0° | 122.2° |
O4' | C4' | C5' | O5' | 46.9° | 61.4° |
O4' | C4' | C5' | H5' | 78.3° | 178.6° |
O4' | C4' | C5' | H5'' | 172.2° | 58.6° |
C4' | C5' | O5' | H5' | 125.2° | 120.0° |
C4' | C5' | O5' | H5'' | 125.2° | 120.0° |
C4' | C5' | H5' | H5'' | 117.8° | 120.0° |
C4' | C5' | O5' | P | 179.9° | 180.0° |
H4' | C4' | C5' | O5' | 170.9° | 60.8° |
H4' | C4' | C5' | H5' | 45.7° | 59.2° |
H4' | C4' | C5' | H5'' | 63.8° | 179.2° |
O5' | C5' | H5' | H5'' | 117.8° | 120.0° |
C5' | O5' | P | OP1 | 162.1° | 60.0° |
C5' | O5' | P | OP2 | 30.9° | 180.0° |
C5' | O5' | P | OP3 | 82.9° | 60.0° |
H5' | C5' | O5' | P | 54.7° | 60.0° |
H5'' | C5' | O5' | P | 54.9° | 60.0° |
O5' | P | OP1 | OP2 | 124.1° | 120.0° |
O5' | P | OP1 | OP3 | 112.1° | 120.0° |
O5' | P | OP2 | OP3 | 111.3° | 120.0° |
O5' | P | OP2 | HOP2 | 180.0° | 180.0° |
O5' | P | OP3 | HOP3 | 180.0° | 60.0° |
OP1 | P | OP2 | OP3 | 124.2° | 120.0° |
OP1 | P | OP2 | HOP2 | 55.5° | 60.0° |
OP1 | P | OP3 | HOP3 | 64.8° | 180.0° |
OP2 | P | OP3 | HOP3 | 66.2° | 60.0° |
OP3 | P | OP2 | HOP2 | 68.7° | 60.0° |