Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | O5 | sing | 1.43Å | 1.40Å | |
C1 | OXT | sing | 1.43Å | 1.42Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.56Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.56Å | |
C3 | O3 | sing | 1.43Å | 1.44Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | O4 | sing | 1.43Å | 1.46Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | O5 | sing | 1.43Å | 1.45Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | C7 | sing | 1.53Å | 1.54Å | |
C6 | O6 | sing | 1.43Å | 1.44Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C7 | O7 | sing | 1.43Å | 1.42Å | |
C7 | H7C1 | sing | 1.09Å | 1.10Å | |
C7 | H7C2 | sing | 1.09Å | 1.10Å | |
O2 | HA | sing | 0.97Å | 0.95Å | |
O3 | HB | sing | 0.97Å | 0.95Å | |
O4 | P | sing | 1.61Å | 1.50Å | |
O6 | HC | sing | 0.97Å | 0.95Å | |
O7 | H7 | sing | 0.97Å | 0.95Å | |
P | O2P | sing | 1.61Å | 1.48Å | |
P | O3P | doub | 1.48Å | 1.48Å | |
P | O4P | sing | 1.61Å | 1.49Å | |
O2P | H2P | sing | 0.97Å | 0.95Å | |
O4P | H4P | sing | 0.97Å | 0.95Å | |
OXT | HOT | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O5 | 108.9° | 109.4° |
C2 | C1 | OXT | 111.3° | 109.5° |
C2 | C1 | H1 | 111.2° | 109.5° |
C1 | C2 | C3 | 112.2° | 109.2° |
C1 | C2 | O2 | 109.0° | 109.5° |
C1 | C2 | H2 | 107.7° | 109.5° |
O5 | C1 | OXT | 116.1° | 109.5° |
O5 | C1 | H1 | 105.9° | 109.5° |
C1 | O5 | C5 | 112.1° | 114.1° |
OXT | C1 | H1 | 103.2° | 109.5° |
C1 | OXT | HOT | 109.5° | 114.0° |
C3 | C2 | O2 | 108.9° | 109.5° |
C3 | C2 | H2 | 107.8° | 109.6° |
C2 | C3 | C4 | 114.7° | 109.0° |
C2 | C3 | O3 | 109.2° | 109.5° |
C2 | C3 | H3 | 106.0° | 109.5° |
O2 | C2 | H2 | 111.1° | 109.5° |
C2 | O2 | HA | 109.5° | 114.0° |
C4 | C3 | O3 | 109.1° | 109.6° |
C4 | C3 | H3 | 106.0° | 109.6° |
C3 | C4 | C5 | 112.7° | 109.2° |
C3 | C4 | O4 | 111.5° | 109.5° |
C3 | C4 | H4 | 105.6° | 109.5° |
O3 | C3 | H3 | 111.9° | 109.6° |
C3 | O3 | HB | 109.5° | 114.0° |
C5 | C4 | O4 | 108.9° | 109.5° |
C5 | C4 | H4 | 108.5° | 109.5° |
C4 | C5 | C6 | 112.8° | 109.5° |
C4 | C5 | O5 | 111.1° | 109.4° |
C4 | C5 | H5 | 106.1° | 109.5° |
O4 | C4 | H4 | 109.7° | 109.6° |
C4 | O4 | P | 112.4° | 123.0° |
C6 | C5 | O5 | 109.9° | 109.5° |
C6 | C5 | H5 | 107.4° | 109.4° |
C5 | C6 | C7 | 108.4° | 109.5° |
C5 | C6 | O6 | 112.8° | 109.5° |
C5 | C6 | H6 | 109.0° | 109.4° |
O5 | C5 | H5 | 109.3° | 109.5° |
C7 | C6 | O6 | 112.4° | 109.5° |
C7 | C6 | H6 | 109.4° | 109.4° |
C6 | C7 | O7 | 112.4° | 109.5° |
C6 | C7 | H7C1 | 108.5° | 109.5° |
C6 | C7 | H7C2 | 107.9° | 109.5° |
O6 | C6 | H6 | 104.7° | 109.5° |
C6 | O6 | HC | 109.5° | 114.0° |
O7 | C7 | H7C1 | 108.5° | 109.5° |
O7 | C7 | H7C2 | 107.8° | 109.5° |
C7 | O7 | H7 | 109.5° | 114.0° |
H7C1 | C7 | H7C2 | 111.8° | 109.4° |
O4 | P | O2P | 103.0° | 109.4° |
O4 | P | O3P | 102.4° | 109.5° |
O4 | P | O4P | 105.0° | 109.5° |
O2P | P | O3P | 115.0° | 109.5° |
O2P | P | O4P | 114.4° | 109.4° |
P | O2P | H2P | 109.5° | 114.0° |
O3P | P | O4P | 114.8° | 109.5° |
P | O4P | H4P | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O5 | OXT | 126.6° | 120.0° |
C2 | C1 | O5 | H1 | 119.6° | 119.9° |
C2 | C1 | OXT | H1 | 119.3° | 120.0° |
C1 | C2 | C3 | O2 | 120.8° | 119.9° |
C1 | C2 | C3 | H2 | 118.5° | 119.9° |
C1 | C2 | O2 | H2 | 118.6° | 120.1° |
C1 | C2 | C3 | C4 | 28.0° | 57.0° |
C1 | C2 | C3 | O3 | 94.8° | 176.9° |
C1 | C2 | C3 | H3 | 144.6° | 62.9° |
C2 | C1 | O5 | C5 | 73.1° | 61.1° |
C1 | C2 | O2 | HA | 75.5° | 59.9° |
C2 | C1 | OXT | HOT | 48.6° | 180.0° |
O5 | C1 | OXT | H1 | 115.3° | 120.0° |
O5 | C1 | C2 | C3 | 25.0° | 57.6° |
O5 | C1 | C2 | O2 | 95.8° | 62.4° |
O5 | C1 | C2 | H2 | 143.5° | 177.6° |
C1 | O5 | C5 | C4 | 60.2° | 61.2° |
C1 | O5 | C5 | C6 | 174.2° | 178.8° |
C1 | O5 | C5 | H5 | 56.6° | 58.9° |
O5 | C1 | OXT | HOT | 174.0° | 60.1° |
OXT | C1 | C2 | C3 | 154.2° | 177.6° |
OXT | C1 | C2 | O2 | 33.5° | 57.7° |
OXT | C1 | C2 | H2 | 87.2° | 62.4° |
OXT | C1 | O5 | C5 | 160.3° | 178.9° |
H1 | C1 | C2 | C3 | 91.3° | 62.3° |
H1 | C1 | C2 | O2 | 147.9° | 177.7° |
H1 | C1 | C2 | H2 | 27.3° | 57.6° |
H1 | C1 | O5 | C5 | 46.5° | 58.8° |
H1 | C1 | OXT | HOT | 70.7° | 59.9° |
C3 | C2 | O2 | H2 | 118.7° | 120.2° |
C2 | C3 | C4 | O3 | 122.8° | 119.9° |
C2 | C3 | C4 | H3 | 116.6° | 119.8° |
C2 | C3 | O3 | H3 | 117.0° | 120.2° |
C2 | C3 | C4 | C5 | 39.9° | 57.0° |
C2 | C3 | C4 | O4 | 82.9° | 176.9° |
C2 | C3 | C4 | H4 | 158.1° | 63.0° |
C3 | C2 | O2 | HA | 161.7° | 179.7° |
C2 | C3 | O3 | HB | 41.2° | 60.0° |
O2 | C2 | C3 | C4 | 148.8° | 63.0° |
O2 | C2 | C3 | O3 | 26.1° | 56.9° |
O2 | C2 | C3 | H3 | 94.6° | 177.2° |
H2 | C2 | C3 | C4 | 90.5° | 176.9° |
H2 | C2 | C3 | O3 | 146.8° | 63.2° |
H2 | C2 | C3 | H3 | 26.1° | 57.0° |
H2 | C2 | O2 | HA | 43.1° | 60.1° |
C4 | C3 | O3 | H3 | 117.0° | 120.3° |
C3 | C4 | C5 | O4 | 124.3° | 119.9° |
C3 | C4 | C5 | H4 | 116.5° | 119.9° |
C3 | C4 | O4 | H4 | 116.6° | 120.1° |
C3 | C4 | C5 | C6 | 125.6° | 177.6° |
C3 | C4 | C5 | O5 | 1.6° | 57.6° |
C3 | C4 | C5 | H5 | 117.1° | 62.4° |
C4 | C3 | O3 | HB | 167.2° | 179.6° |
C3 | C4 | O4 | P | 72.9° | 120.0° |
O3 | C3 | C4 | C5 | 82.9° | 176.8° |
O3 | C3 | C4 | O4 | 154.3° | 63.3° |
O3 | C3 | C4 | H4 | 35.3° | 56.9° |
H3 | C3 | C4 | C5 | 156.5° | 62.9° |
H3 | C3 | C4 | O4 | 33.7° | 57.0° |
H3 | C3 | C4 | H4 | 85.3° | 177.2° |
H3 | C3 | O3 | HB | 75.8° | 60.2° |
C5 | C4 | O4 | H4 | 118.5° | 120.2° |
C4 | C5 | C6 | O5 | 124.7° | 120.0° |
C4 | C5 | C6 | H5 | 116.6° | 120.0° |
C4 | C5 | O5 | H5 | 116.7° | 120.0° |
C4 | C5 | C6 | C7 | 150.2° | NaN° |
C4 | C5 | C6 | O6 | 25.1° | 60.0° |
C4 | C5 | C6 | H6 | 90.7° | 60.0° |
C5 | C4 | O4 | P | 162.1° | 120.3° |
O4 | C4 | C5 | C6 | 110.2° | 62.5° |
O4 | C4 | C5 | O5 | 125.8° | 177.5° |
O4 | C4 | C5 | H5 | 7.2° | 57.5° |
C4 | O4 | P | O2P | 126.0° | 65.0° |
C4 | O4 | P | O3P | 114.3° | 55.0° |
C4 | O4 | P | O4P | 6.0° | 175.0° |
H4 | C4 | C5 | C6 | 9.1° | 57.7° |
H4 | C4 | C5 | O5 | 114.9° | 62.3° |
H4 | C4 | C5 | H5 | 126.4° | 177.7° |
H4 | C4 | O4 | P | 43.7° | 0.1° |
C6 | C5 | O5 | H5 | 117.6° | 120.0° |
C5 | C6 | C7 | O6 | 125.4° | 120.0° |
C5 | C6 | C7 | H6 | 118.7° | 119.9° |
C5 | C6 | O6 | H6 | 118.4° | 120.0° |
C5 | C6 | C7 | O7 | 62.7° | 175.0° |
C5 | C6 | C7 | H7C1 | 177.2° | 55.0° |
C5 | C6 | C7 | H7C2 | 56.0° | 65.0° |
C5 | C6 | O6 | HC | 177.1° | 60.0° |
O5 | C5 | C6 | C7 | 85.1° | 60.0° |
O5 | C5 | C6 | O6 | 149.8° | 180.0° |
O5 | C5 | C6 | H6 | 33.9° | 59.9° |
H5 | C5 | C6 | C7 | 33.7° | 60.0° |
H5 | C5 | C6 | O6 | 91.5° | 60.0° |
H5 | C5 | C6 | H6 | 152.7° | 180.0° |
C7 | C6 | O6 | H6 | 118.7° | 120.0° |
C6 | C7 | O7 | H7C1 | 120.0° | 120.0° |
C6 | C7 | O7 | H7C2 | 118.8° | 120.0° |
C6 | C7 | H7C1 | H7C2 | 118.8° | 120.0° |
C7 | C6 | O6 | HC | 59.9° | 60.0° |
C6 | C7 | O7 | H7 | 96.7° | 180.0° |
O6 | C6 | C7 | O7 | 62.7° | 65.0° |
O6 | C6 | C7 | H7C1 | 57.4° | 175.0° |
O6 | C6 | C7 | H7C2 | 178.6° | 55.0° |
H6 | C6 | C7 | O7 | 178.5° | 55.0° |
H6 | C6 | C7 | H7C1 | 58.5° | 65.0° |
H6 | C6 | C7 | H7C2 | 62.8° | 175.0° |
H6 | C6 | O6 | HC | 58.8° | 180.0° |
O7 | C7 | H7C1 | H7C2 | 118.8° | 120.0° |
H7C1 | C7 | O7 | H7 | 23.3° | 60.0° |
H7C2 | C7 | O7 | H7 | 144.6° | 60.0° |
O4 | P | O2P | O3P | 110.5° | 120.0° |
O4 | P | O2P | O4P | 113.3° | 120.0° |
O4 | P | O3P | O4P | 113.2° | 120.1° |
O4 | P | O2P | H2P | 119.3° | 60.0° |
O4 | P | O4P | H4P | 83.7° | 180.0° |
O2P | P | O3P | O4P | 136.0° | 120.0° |
O2P | P | O4P | H4P | 164.2° | 60.0° |
O3P | P | O2P | H2P | 130.2° | 180.0° |
O3P | P | O4P | H4P | 27.9° | 60.0° |
O4P | P | O2P | H2P | 6.0° | 60.0° |