PXP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
N1 | C6 | sing | 1.32Å | 1.39Å | Aromatic |
C2 | C2A | sing | 1.51Å | 1.52Å | |
C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
C2A | H2A1 | sing | 1.09Å | 1.11Å | |
C2A | H2A2 | sing | 1.09Å | 1.12Å | |
C2A | H2A3 | sing | 1.09Å | 1.11Å | |
C3 | O3 | sing | 1.36Å | 1.38Å | |
C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | C4A | sing | 1.51Å | 1.48Å | |
C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
C4A | O4A | sing | 1.43Å | 1.37Å | |
C4A | H4A1 | sing | 1.09Å | 1.11Å | |
C4A | H4A2 | sing | 1.09Å | 1.12Å | |
O4A | HOA4 | sing | 0.97Å | 0.95Å | |
C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | C5A | sing | 1.51Å | 1.54Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C5A | O4P | sing | 1.43Å | 1.39Å | |
C5A | H5A1 | sing | 1.09Å | 1.11Å | |
C5A | H5A2 | sing | 1.09Å | 1.12Å | |
O4P | P | sing | 1.61Å | 1.53Å | |
P | O1P | doub | 1.48Å | 1.46Å | |
P | O2P | sing | 1.61Å | 1.57Å | |
P | O3P | sing | 1.61Å | 1.44Å | |
O2P | HOP2 | sing | 0.97Å | 0.95Å | |
O3P | HOP3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 121.4° | 121.7° |
N1 | C2 | C2A | 120.1° | 119.6° |
N1 | C2 | C3 | 119.3° | 120.7° |
N1 | C6 | C5 | 119.8° | 120.9° |
N1 | C6 | H6 | 119.5° | 119.5° |
C2A | C2 | C3 | 120.6° | 119.7° |
C2 | C2A | H2A1 | 120.1° | 109.5° |
C2 | C2A | H2A2 | 108.4° | 109.5° |
C2 | C2A | H2A3 | 108.3° | 109.5° |
C2 | C3 | O3 | 121.1° | 120.5° |
C2 | C3 | C4 | 119.7° | 119.1° |
H2A1 | C2A | H2A2 | 108.5° | 109.5° |
H2A1 | C2A | H2A3 | 108.5° | 109.4° |
H2A2 | C2A | H2A3 | 101.5° | 109.4° |
O3 | C3 | C4 | 119.1° | 120.4° |
C3 | O3 | HO3 | 121.1° | 106.8° |
C3 | C4 | C4A | 118.8° | 120.8° |
C3 | C4 | C5 | 120.8° | 118.4° |
C4A | C4 | C5 | 120.4° | 120.8° |
C4 | C4A | O4A | 105.2° | 109.5° |
C4 | C4A | H4A1 | 113.8° | 109.5° |
C4 | C4A | H4A2 | 113.8° | 109.4° |
C4 | C5 | C6 | 118.9° | 119.2° |
C4 | C5 | C5A | 123.4° | 120.4° |
O4A | C4A | H4A1 | 113.8° | 109.5° |
O4A | C4A | H4A2 | 113.8° | 109.4° |
C4A | O4A | HOA4 | 105.2° | 106.8° |
H4A1 | C4A | H4A2 | 96.6° | 109.5° |
C6 | C5 | C5A | 117.6° | 120.4° |
C5 | C6 | H6 | 120.7° | 119.6° |
C5 | C5A | O4P | 103.0° | 109.5° |
C5 | C5A | H5A1 | 114.7° | 109.5° |
C5 | C5A | H5A2 | 114.7° | 109.5° |
O4P | C5A | H5A1 | 114.7° | 109.4° |
O4P | C5A | H5A2 | 114.6° | 109.5° |
C5A | O4P | P | 129.6° | 106.8° |
H5A1 | C5A | H5A2 | 95.7° | 109.4° |
O4P | P | O1P | 96.7° | 109.4° |
O4P | P | O2P | 101.0° | 109.5° |
O4P | P | O3P | 117.9° | 109.5° |
O1P | P | O2P | 116.5° | 109.5° |
O1P | P | O3P | 114.4° | 109.5° |
O2P | P | O3P | 109.4° | 109.5° |
P | O2P | HOP2 | 101.0° | 106.8° |
P | O3P | HOP3 | 117.9° | 106.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | C2A | C3 | 179.2° | 179.7° |
N1 | C2 | C2A | H2A1 | 180.0° | 90.0° |
N1 | C2 | C2A | H2A2 | 54.7° | 150.0° |
N1 | C2 | C2A | H2A3 | 54.7° | 30.0° |
N1 | C2 | C3 | O3 | 179.9° | 179.9° |
N1 | C2 | C3 | C4 | 0.3° | 0.6° |
C2 | N1 | C6 | C5 | 0.4° | 0.1° |
C2 | N1 | C6 | H6 | 179.6° | 180.0° |
C6 | N1 | C2 | C2A | 179.6° | 179.9° |
C6 | N1 | C2 | C3 | 0.4° | 0.3° |
N1 | C6 | C5 | C4 | 0.2° | 0.1° |
N1 | C6 | C5 | H6 | 180.0° | 179.9° |
N1 | C6 | C5 | C5A | 179.8° | 180.0° |
C2 | C2A | H2A1 | H2A2 | 125.3° | 120.1° |
C2 | C2A | H2A1 | H2A3 | 125.2° | 120.0° |
C2 | C2A | H2A2 | H2A3 | 114.0° | 120.0° |
C2A | C2 | C3 | O3 | 1.0° | 0.3° |
C2A | C2 | C3 | C4 | 179.4° | 179.8° |
C3 | C2 | C2A | H2A1 | 0.8° | 90.4° |
C3 | C2 | C2A | H2A2 | 126.2° | 29.7° |
C3 | C2 | C2A | H2A3 | 124.5° | 149.7° |
C2 | C3 | O3 | C4 | 179.6° | 179.5° |
C2 | C3 | O3 | HO3 | 180.0° | 90.5° |
C2 | C3 | C4 | C4A | 179.9° | 179.7° |
C2 | C3 | C4 | C5 | 0.1° | 0.5° |
H2A1 | C2A | H2A2 | H2A3 | 114.2° | 119.9° |
O3 | C3 | C4 | C4A | 0.4° | 0.2° |
O3 | C3 | C4 | C5 | 179.7° | 180.0° |
C4 | C3 | O3 | HO3 | 0.3° | 90.0° |
C3 | C4 | C4A | C5 | 179.9° | 179.8° |
C3 | C4 | C4A | O4A | 66.9° | 89.8° |
C3 | C4 | C4A | H4A1 | 58.4° | 30.2° |
C3 | C4 | C4A | H4A2 | 167.9° | 150.3° |
C3 | C4 | C5 | C6 | 0.0° | 0.2° |
C3 | C4 | C5 | C5A | 179.5° | 179.7° |
C4 | C4A | O4A | H4A1 | 125.3° | 120.0° |
C4 | C4A | O4A | H4A2 | 125.2° | 119.9° |
C4 | C4A | H4A1 | H4A2 | 119.7° | 120.0° |
C4 | C4A | O4A | HOA4 | 179.9° | 180.0° |
C4A | C4 | C5 | C6 | 179.9° | 180.0° |
C4A | C4 | C5 | C5A | 0.6° | 0.0° |
C5 | C4 | C4A | O4A | 113.3° | 90.0° |
C5 | C4 | C4A | H4A1 | 121.5° | 150.0° |
C5 | C4 | C4A | H4A2 | 12.0° | 30.0° |
C4 | C5 | C6 | C5A | 179.5° | 180.0° |
C4 | C5 | C6 | H6 | 179.8° | 180.0° |
C4 | C5 | C5A | O4P | 127.4° | 180.0° |
C4 | C5 | C5A | H5A1 | 2.2° | 60.0° |
C4 | C5 | C5A | H5A2 | 107.3° | 60.0° |
O4A | C4A | H4A1 | H4A2 | 119.8° | 120.0° |
H4A1 | C4A | O4A | HOA4 | 54.8° | 60.0° |
H4A2 | C4A | O4A | HOA4 | 54.7° | 60.1° |
C6 | C5 | C5A | O4P | 52.1° | 0.0° |
C6 | C5 | C5A | H5A1 | 177.4° | 120.0° |
C6 | C5 | C5A | H5A2 | 73.2° | 120.0° |
C5A | C5 | C6 | H6 | 0.2° | 0.0° |
C5 | C5A | O4P | H5A1 | 125.3° | 120.0° |
C5 | C5A | O4P | H5A2 | 125.3° | 120.0° |
C5 | C5A | H5A1 | H5A2 | 120.6° | 120.0° |
C5 | C5A | O4P | P | 176.3° | 180.0° |
O4P | C5A | H5A1 | H5A2 | 120.5° | 120.0° |
C5A | O4P | P | O1P | 89.0° | 60.0° |
C5A | O4P | P | O2P | 29.7° | 180.0° |
C5A | O4P | P | O3P | 148.8° | 60.0° |
H5A1 | C5A | O4P | P | 58.4° | 60.0° |
H5A2 | C5A | O4P | P | 51.0° | 60.0° |
O4P | P | O1P | O2P | 105.9° | 120.0° |
O4P | P | O1P | O3P | 124.8° | 120.0° |
O4P | P | O2P | O3P | 125.0° | 120.0° |
O4P | P | O2P | HOP2 | 180.0° | 179.9° |
O4P | P | O3P | HOP3 | 180.0° | 60.0° |
O1P | P | O2P | O3P | 131.8° | 120.0° |
O1P | P | O2P | HOP2 | 76.8° | 60.0° |
O1P | P | O3P | HOP3 | 67.4° | 180.0° |
O2P | P | O3P | HOP3 | 65.4° | 60.0° |
O3P | P | O2P | HOP2 | 55.0° | 60.0° |