P53
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
P | O2P | sing | 1.61Å | 1.51Å | |
P | O1P | sing | 1.61Å | 1.52Å | |
C1A | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C1A | H1A | sing | 1.08Å | 1.08Å | |
C2A | C1A | doub | 1.38Å | 1.39Å | Aromatic |
C2A | C4A | sing | 1.38Å | 1.39Å | Aromatic |
C2A | H2A | sing | 1.08Å | 1.08Å | |
C4A | C6A | doub | 1.38Å | 1.40Å | Aromatic |
C4A | H4A | sing | 1.08Å | 1.08Å | |
C6A | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C6A | H6 | sing | 1.08Å | 1.08Å | |
O6 | P | sing | 1.61Å | 1.57Å | |
O6 | C6 | sing | 1.43Å | 1.40Å | |
C8 | O1 | sing | 1.36Å | 1.43Å | |
C10 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
C10 | C13 | sing | 1.51Å | 1.50Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
O15 | C13 | sing | 1.43Å | 1.37Å | |
O1 | C1 | sing | 1.43Å | 1.36Å | |
C1 | O5 | sing | 1.43Å | 1.40Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
O1P | HO1P | sing | 0.97Å | 0.95Å | |
C2 | C1 | sing | 1.53Å | 1.54Å | |
C2 | C3 | sing | 1.53Å | 1.43Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.42Å | |
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 | 1.46Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
O5 | C5 | sing | 1.43Å | 1.45Å | |
O2P | HO2P | sing | 0.97Å | 0.95Å | |
O2 | C2 | sing | 1.43Å | 1.41Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | C3 | sing | 1.43Å | 1.48Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O3P | P | doub | 1.48Å | 1.54Å | |
C13 | H18 | sing | 1.09Å | 1.10Å | |
O15 | H191 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2P | P | O1P | 110.1° | 109.5° |
O2P | P | O6 | 106.1° | 109.5° |
P | O2P | HO2P | 109.5° | 114.0° |
O2P | P | O3P | 110.4° | 109.4° |
O1P | P | O6 | 105.8° | 109.5° |
P | O1P | HO1P | 109.5° | 114.0° |
O1P | P | O3P | 111.5° | 109.5° |
C10 | C1A | H1A | 119.9° | 120.0° |
C10 | C1A | C2A | 120.2° | 120.0° |
C1A | C10 | C8 | 119.8° | 119.9° |
C1A | C10 | C13 | 119.6° | 120.0° |
H1A | C1A | C2A | 119.9° | 119.9° |
C1A | C2A | C4A | 120.5° | 120.1° |
C1A | C2A | H2A | 119.7° | 119.9° |
C4A | C2A | H2A | 119.7° | 120.0° |
C2A | C4A | C6A | 119.6° | 120.0° |
C2A | C4A | H4A | 120.2° | 120.0° |
C6A | C4A | H4A | 120.2° | 120.0° |
C4A | C6A | C8 | 120.2° | 120.0° |
C4A | C6A | H6 | 119.9° | 120.0° |
C8 | C6A | H6 | 119.9° | 120.1° |
C6A | C8 | O1 | 121.8° | 120.1° |
C6A | C8 | C10 | 119.7° | 119.9° |
P | O6 | C6 | 112.3° | 123.0° |
O6 | P | O3P | 112.7° | 109.5° |
O6 | C6 | C5 | 117.1° | 109.5° |
O6 | C6 | H61 | 107.5° | 109.5° |
O6 | C6 | H62 | 107.5° | 109.5° |
O1 | C8 | C10 | 118.5° | 120.0° |
C8 | O1 | C1 | 121.6° | 117.0° |
C8 | C10 | C13 | 120.6° | 120.1° |
C10 | C13 | H13 | 106.6° | 109.4° |
C10 | C13 | O15 | 120.7° | 109.5° |
C10 | C13 | H18 | 106.6° | 109.5° |
H13 | C13 | O15 | 106.6° | 109.5° |
H13 | C13 | H18 | 109.5° | 109.5° |
O15 | C13 | H18 | 106.6° | 109.4° |
C13 | O15 | H191 | 109.5° | 114.0° |
O1 | C1 | O5 | 110.6° | 109.5° |
O1 | C1 | H1 | 105.4° | 109.4° |
O1 | C1 | C2 | 111.5° | 109.5° |
O5 | C1 | H1 | 104.9° | 109.5° |
O5 | C1 | C2 | 119.6° | 109.4° |
C1 | O5 | C5 | 118.2° | 114.1° |
H1 | C1 | C2 | 103.5° | 109.5° |
C1 | C2 | C3 | 112.4° | 109.2° |
C1 | C2 | H2 | 107.9° | 109.5° |
C1 | C2 | O2 | 109.1° | 109.5° |
C3 | C2 | H2 | 109.3° | 109.6° |
C2 | C3 | C4 | 107.3° | 109.0° |
C2 | C3 | H3 | 108.6° | 109.5° |
C3 | C2 | O2 | 108.4° | 109.6° |
C2 | C3 | O3 | 109.2° | 109.6° |
H2 | C2 | O2 | 109.7° | 109.5° |
C4 | C3 | H3 | 108.7° | 109.5° |
C3 | C4 | C5 | 109.4° | 109.1° |
C3 | C4 | O4 | 112.2° | 109.5° |
C3 | C4 | H4 | 108.7° | 109.5° |
C4 | C3 | O3 | 114.8° | 109.5° |
H3 | C3 | O3 | 108.0° | 109.6° |
C5 | C4 | O4 | 110.7° | 109.5° |
C5 | C4 | H4 | 107.4° | 109.5° |
C4 | C5 | C6 | 111.3° | 109.4° |
C4 | C5 | H5 | 108.1° | 109.5° |
C4 | C5 | O5 | 115.0° | 109.5° |
O4 | C4 | H4 | 108.2° | 109.6° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C6 | C5 | H5 | 108.9° | 109.5° |
C6 | C5 | O5 | 104.5° | 109.5° |
C5 | C6 | H61 | 107.6° | 109.4° |
C5 | C6 | H62 | 107.6° | 109.5° |
H5 | C5 | O5 | 109.0° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
C3 | O3 | HO3 | 109.5° | 114.0° |
H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2P | P | O1P | O6 | 114.2° | 120.0° |
O2P | P | O1P | O3P | 122.9° | 120.0° |
O2P | P | O6 | O3P | 120.9° | 120.0° |
O2P | P | O6 | C6 | 52.0° | 175.0° |
O2P | P | O1P | HO1P | 122.9° | 60.0° |
O1P | P | O6 | O3P | 122.1° | 120.0° |
O1P | P | O6 | C6 | 65.0° | 65.0° |
O1P | P | O2P | HO2P | 123.6° | 60.0° |
C10 | C1A | H1A | C2A | 180.0° | 179.7° |
C10 | C1A | C2A | C4A | 0.2° | 0.0° |
C10 | C1A | C2A | H2A | 179.8° | 180.0° |
C1A | C10 | C8 | C6A | 1.7° | 0.0° |
C1A | C10 | C8 | O1 | 178.3° | 179.9° |
C1A | C10 | C8 | C13 | 178.8° | 179.7° |
C1A | C10 | C13 | H13 | 162.9° | 120.0° |
C1A | C10 | C13 | O15 | 75.5° | 0.0° |
C1A | C10 | C13 | H18 | 46.1° | 120.0° |
H1A | C1A | C2A | C4A | 179.8° | 179.7° |
H1A | C1A | C2A | H2A | 0.2° | 0.3° |
H1A | C1A | C10 | C8 | 179.1° | 179.7° |
H1A | C1A | C10 | C13 | 0.3° | 0.0° |
C1A | C2A | C4A | H2A | 180.0° | 180.0° |
C1A | C2A | C4A | C6A | 0.4° | 0.0° |
C1A | C2A | C4A | H4A | 179.6° | 180.0° |
C2A | C1A | C10 | C8 | 0.9° | 0.0° |
C2A | C1A | C10 | C13 | 179.7° | 179.7° |
C2A | C4A | C6A | H4A | 180.0° | 179.9° |
C2A | C4A | C6A | C8 | 0.5° | 0.0° |
C2A | C4A | C6A | H6 | 179.5° | 180.0° |
H2A | C2A | C4A | C6A | 179.6° | 179.9° |
H2A | C2A | C4A | H4A | 0.4° | 0.0° |
C4A | C6A | C8 | H6 | 180.0° | 180.0° |
C4A | C6A | C8 | O1 | 178.0° | 179.9° |
C4A | C6A | C8 | C10 | 1.6° | 0.0° |
H4A | C4A | C6A | C8 | 179.5° | 180.0° |
H4A | C4A | C6A | H6 | 0.5° | 0.0° |
C6A | C8 | O1 | C10 | 176.5° | 179.9° |
C6A | C8 | C10 | C13 | 179.4° | 179.7° |
C6A | C8 | O1 | C1 | 47.3° | 0.1° |
H6 | C6A | C8 | O1 | 2.0° | 0.1° |
H6 | C6A | C8 | C10 | 178.4° | 180.0° |
O6 | P | O1P | HO1P | 122.9° | 60.0° |
P | O6 | C6 | C5 | 133.0° | 180.0° |
O6 | P | O2P | HO2P | 122.3° | 180.0° |
P | O6 | C6 | H61 | 11.9° | 60.0° |
P | O6 | C6 | H62 | 105.9° | 60.0° |
O6 | C6 | C5 | C4 | 51.3° | 175.0° |
O6 | C6 | C5 | H61 | 121.1° | 120.0° |
O6 | C6 | C5 | H62 | 121.1° | 120.0° |
O6 | C6 | C5 | H5 | 170.3° | 55.0° |
O6 | C6 | C5 | O5 | 73.3° | 65.1° |
O6 | C6 | H61 | H62 | 116.5° | 120.0° |
C6 | O6 | P | O3P | 172.9° | 55.0° |
O1 | C8 | C10 | C13 | 2.8° | 0.2° |
C8 | O1 | C1 | O5 | 53.6° | 64.9° |
C8 | O1 | C1 | H1 | 166.4° | 55.1° |
C8 | O1 | C1 | C2 | 82.0° | 175.1° |
C8 | C10 | C13 | H13 | 15.9° | 60.3° |
C8 | C10 | C13 | O15 | 105.7° | 179.7° |
C10 | C8 | O1 | C1 | 136.2° | 180.0° |
C8 | C10 | C13 | H18 | 132.8° | 59.8° |
C10 | C13 | H13 | O15 | 130.1° | 120.0° |
C10 | C13 | H13 | H18 | 114.9° | 120.0° |
C10 | C13 | O15 | H18 | 121.6° | 120.0° |
C10 | C13 | O15 | H191 | 180.0° | 180.0° |
H13 | C13 | O15 | H18 | 116.9° | 120.1° |
H13 | C13 | O15 | H191 | 58.4° | 60.0° |
O1 | C1 | O5 | H1 | 113.1° | 120.0° |
O1 | C1 | O5 | C2 | 131.5° | 120.0° |
O1 | C1 | H1 | C2 | 117.2° | 120.0° |
O1 | C1 | C2 | C3 | 155.5° | 177.6° |
O1 | C1 | C2 | H2 | 34.9° | 57.7° |
O1 | C1 | O5 | C5 | 135.5° | 178.8° |
O1 | C1 | C2 | O2 | 84.2° | 62.4° |
O5 | C1 | H1 | C2 | 126.1° | 120.0° |
O5 | C1 | C2 | C3 | 24.4° | 57.6° |
O5 | C1 | C2 | H2 | 96.2° | 62.3° |
C1 | O5 | C5 | C4 | 16.1° | 61.2° |
C1 | O5 | C5 | C6 | 138.4° | 178.9° |
C1 | O5 | C5 | H5 | 105.4° | 58.8° |
O5 | C1 | C2 | O2 | 144.7° | 177.5° |
H1 | C1 | C2 | C3 | 91.7° | 62.4° |
H1 | C1 | C2 | H2 | 147.7° | 177.7° |
H1 | C1 | O5 | C5 | 111.4° | 58.9° |
H1 | C1 | C2 | O2 | 28.6° | 57.5° |
HO1P | O1P | P | O3P | 0.0° | 179.9° |
C1 | C2 | C3 | H2 | 119.8° | 119.9° |
C1 | C2 | C3 | O2 | 120.6° | 119.9° |
C1 | C2 | H2 | O2 | 118.7° | 120.1° |
C1 | C2 | C3 | C4 | 56.9° | 57.0° |
C1 | C2 | C3 | H3 | 60.5° | 62.9° |
C2 | C1 | O5 | C5 | 4.0° | 61.1° |
C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
C1 | C2 | C3 | O3 | 178.1° | 176.9° |
C3 | C2 | H2 | O2 | 118.8° | 120.2° |
C2 | C3 | C4 | H3 | 117.3° | 119.8° |
C2 | C3 | C4 | O3 | 121.6° | 119.9° |
C2 | C3 | H3 | O3 | 118.3° | 120.2° |
C2 | C3 | C4 | C5 | 69.8° | 57.0° |
C2 | C3 | C4 | O4 | 166.9° | 176.9° |
C2 | C3 | C4 | H4 | 47.2° | 62.9° |
C3 | C2 | O2 | HO2 | 57.4° | 179.7° |
C2 | C3 | O3 | HO3 | 180.0° | 59.9° |
H2 | C2 | C3 | C4 | 62.9° | 62.9° |
H2 | C2 | C3 | H3 | 179.7° | 177.2° |
H2 | C2 | O2 | HO2 | 62.0° | 60.1° |
H2 | C2 | C3 | O3 | 62.2° | 56.9° |
C4 | C3 | H3 | O3 | 125.2° | 120.2° |
C3 | C4 | C5 | O4 | 124.2° | 119.9° |
C3 | C4 | C5 | H4 | 117.8° | 119.9° |
C3 | C4 | O4 | H4 | 120.0° | 120.2° |
C3 | C4 | C5 | C6 | 168.1° | 177.6° |
C3 | C4 | C5 | H5 | 72.5° | 62.4° |
C3 | C4 | C5 | O5 | 49.5° | 57.6° |
C4 | C3 | C2 | O2 | 177.5° | 176.9° |
C4 | C3 | O3 | HO3 | 59.4° | 179.5° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
H3 | C3 | C4 | C5 | 47.5° | 62.9° |
H3 | C3 | C4 | O4 | 75.8° | 57.0° |
H3 | C3 | C4 | H4 | 164.5° | 177.3° |
H3 | C3 | C2 | O2 | 60.1° | 57.0° |
H3 | C3 | O3 | HO3 | 62.1° | 60.2° |
C5 | C4 | O4 | H4 | 117.5° | 120.2° |
C4 | C5 | C6 | H5 | 119.0° | 120.0° |
C4 | C5 | C6 | O5 | 124.7° | 119.9° |
C4 | C5 | H5 | O5 | 125.6° | 120.0° |
C5 | C4 | C3 | O3 | 168.6° | 176.9° |
C5 | C4 | O4 | HO4 | 57.4° | 179.6° |
C4 | C5 | C6 | H61 | 69.7° | 65.0° |
C4 | C5 | C6 | H62 | 172.4° | 55.0° |
O4 | C4 | C5 | C6 | 67.8° | 62.5° |
O4 | C4 | C5 | H5 | 51.7° | 57.5° |
O4 | C4 | C5 | O5 | 173.7° | 177.5° |
O4 | C4 | C3 | O3 | 45.3° | 63.2° |
H4 | C4 | C5 | C6 | 50.2° | 57.7° |
H4 | C4 | C5 | H5 | 169.7° | 177.7° |
H4 | C4 | C5 | O5 | 68.3° | 62.2° |
H4 | C4 | C3 | O3 | 74.4° | 57.0° |
H4 | C4 | O4 | HO4 | 60.0° | 60.1° |
C6 | C5 | H5 | O5 | 113.4° | 120.0° |
C5 | C6 | H61 | H62 | 116.6° | 120.0° |
H5 | C5 | C6 | H61 | 49.3° | 175.0° |
H5 | C5 | C6 | H62 | 68.6° | 65.0° |
O5 | C5 | C6 | H61 | 165.6° | 55.0° |
O5 | C5 | C6 | H62 | 47.8° | 175.0° |
HO2P | O2P | P | O3P | 0.0° | 60.0° |
O2 | C2 | C3 | O3 | 57.4° | 63.3° |
H18 | C13 | O15 | H191 | 58.4° | 60.0° |