PXM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
N1 | C6 | sing | 1.32Å | 1.40Å | Aromatic |
C2 | C2A | sing | 1.51Å | 1.52Å | |
C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
C2A | H2A1 | sing | 1.09Å | 1.11Å | |
C2A | H2A2 | sing | 1.09Å | 1.11Å | |
C2A | H2A3 | sing | 1.09Å | 1.12Å | |
C3 | O3 | sing | 1.36Å | 1.35Å | |
C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | C5 | sing | 1.38Å | 1.48Å | Aromatic |
C4 | C4A | sing | 1.51Å | 1.44Å | |
C5 | C5A | sing | 1.51Å | 1.55Å | |
C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
C5A | O5 | sing | 1.43Å | 1.40Å | |
C5A | H5A1 | sing | 1.09Å | 1.12Å | |
C5A | H5A2 | sing | 1.09Å | 1.11Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C4A | N4 | sing | 1.47Å | 1.47Å | |
C4A | H4A1 | sing | 1.09Å | 1.12Å | |
C4A | H4A2 | sing | 1.09Å | 1.12Å | |
N4 | HN41 | sing | 1.01Å | 1.02Å | |
N4 | HN42 | sing | 1.01Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 126.2° | 121.8° |
N1 | C2 | C2A | 119.4° | 119.6° |
N1 | C2 | C3 | 117.2° | 120.7° |
N1 | C6 | C5 | 117.5° | 120.9° |
N1 | C6 | H6 | 120.9° | 119.5° |
C2A | C2 | C3 | 123.3° | 119.7° |
C2 | C2A | H2A1 | 108.6° | 109.5° |
C2 | C2A | H2A2 | 119.4° | 109.5° |
C2 | C2A | H2A3 | 108.6° | 109.4° |
C2 | C3 | O3 | 116.5° | 120.5° |
C2 | C3 | C4 | 120.5° | 119.1° |
H2A1 | C2A | H2A2 | 108.7° | 109.5° |
H2A1 | C2A | H2A3 | 101.4° | 109.5° |
H2A2 | C2A | H2A3 | 108.6° | 109.5° |
O3 | C3 | C4 | 123.0° | 120.4° |
C3 | O3 | HO3 | 116.5° | 106.8° |
C3 | C4 | C5 | 118.5° | 118.4° |
C3 | C4 | C4A | 119.2° | 120.8° |
C5 | C4 | C4A | 122.2° | 120.8° |
C4 | C5 | C5A | 118.2° | 120.4° |
C4 | C5 | C6 | 119.8° | 119.2° |
C4 | C4A | N4 | 103.5° | 109.5° |
C4 | C4A | H4A1 | 114.5° | 109.5° |
C4 | C4A | H4A2 | 114.5° | 109.5° |
C5A | C5 | C6 | 121.9° | 120.4° |
C5 | C5A | O5 | 111.4° | 109.5° |
C5 | C5A | H5A1 | 111.5° | 109.5° |
C5 | C5A | H5A2 | 111.5° | 109.5° |
C5 | C6 | H6 | 121.5° | 119.6° |
O5 | C5A | H5A1 | 111.5° | 109.4° |
O5 | C5A | H5A2 | 111.5° | 109.4° |
C5A | O5 | HO5 | 111.4° | 106.9° |
H5A1 | C5A | H5A2 | 98.9° | 109.5° |
N4 | C4A | H4A1 | 114.5° | 109.4° |
N4 | C4A | H4A2 | 114.5° | 109.5° |
C4A | N4 | HN41 | 114.5° | 106.7° |
C4A | N4 | HN42 | 103.5° | 106.7° |
H4A1 | C4A | H4A2 | 96.0° | 109.4° |
HN41 | N4 | HN42 | 114.5° | 106.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | C2A | C3 | 177.5° | 179.7° |
N1 | C2 | C2A | H2A1 | 54.7° | 89.9° |
N1 | C2 | C2A | H2A2 | 180.0° | 150.0° |
N1 | C2 | C2A | H2A3 | 54.7° | 30.0° |
N1 | C2 | C3 | O3 | 178.9° | 180.0° |
N1 | C2 | C3 | C4 | 0.0° | 0.6° |
C2 | N1 | C6 | C5 | 0.4° | 0.0° |
C2 | N1 | C6 | H6 | 179.6° | 180.0° |
C6 | N1 | C2 | C2A | 175.7° | 180.0° |
C6 | N1 | C2 | C3 | 1.9° | 0.3° |
N1 | C6 | C5 | C4 | 2.7° | 0.0° |
N1 | C6 | C5 | C5A | 176.9° | 180.0° |
N1 | C6 | C5 | H6 | 180.0° | 180.0° |
C2 | C2A | H2A1 | H2A2 | 131.4° | 120.0° |
C2 | C2A | H2A1 | H2A3 | 114.3° | 120.0° |
C2 | C2A | H2A2 | H2A3 | 125.3° | 120.0° |
C2A | C2 | C3 | O3 | 1.4° | 0.3° |
C2A | C2 | C3 | C4 | 177.5° | 179.7° |
C3 | C2 | C2A | H2A1 | 122.8° | 90.3° |
C3 | C2 | C2A | H2A2 | 2.5° | 29.7° |
C3 | C2 | C2A | H2A3 | 127.8° | 149.7° |
C2 | C3 | O3 | C4 | 178.8° | 179.4° |
C2 | C3 | O3 | HO3 | 180.0° | 90.6° |
C2 | C3 | C4 | C5 | 3.0° | 0.6° |
C2 | C3 | C4 | C4A | 179.6° | 179.7° |
H2A1 | C2A | H2A2 | H2A3 | 109.5° | 120.0° |
O3 | C3 | C4 | C5 | 175.8° | 180.0° |
O3 | C3 | C4 | C4A | 1.6° | 0.3° |
C4 | C3 | O3 | HO3 | 1.2° | 90.0° |
C3 | C4 | C5 | C4A | 177.3° | 179.7° |
C3 | C4 | C5 | C5A | 175.3° | 179.7° |
C3 | C4 | C5 | C6 | 4.4° | 0.3° |
C3 | C4 | C4A | N4 | 85.7° | 89.7° |
C3 | C4 | C4A | H4A1 | 39.6° | 150.3° |
C3 | C4 | C4A | H4A2 | 149.0° | 30.4° |
C4 | C5 | C5A | C6 | 179.7° | 180.0° |
C4 | C5 | C5A | O5 | 179.7° | 180.0° |
C4 | C5 | C5A | H5A1 | 54.4° | 60.1° |
C4 | C5 | C5A | H5A2 | 55.1° | 60.0° |
C4 | C5 | C6 | H6 | 177.3° | 180.0° |
C5 | C4 | C4A | N4 | 91.6° | 90.0° |
C5 | C4 | C4A | H4A1 | 143.1° | 30.0° |
C5 | C4 | C4A | H4A2 | 33.7° | 150.0° |
C4A | C4 | C5 | C5A | 2.0° | 0.0° |
C4A | C4 | C5 | C6 | 178.3° | 180.0° |
C4 | C4A | N4 | H4A1 | 125.3° | 120.0° |
C4 | C4A | N4 | H4A2 | 125.3° | 120.1° |
C4 | C4A | H4A1 | H4A2 | 120.4° | 120.0° |
C4 | C4A | N4 | HN41 | 54.8° | 180.0° |
C4 | C4A | N4 | HN42 | 180.0° | 66.2° |
C5 | C5A | O5 | H5A1 | 125.3° | 120.0° |
C5 | C5A | O5 | H5A2 | 125.3° | 120.0° |
C5 | C5A | H5A1 | H5A2 | 117.4° | 120.0° |
C5 | C5A | O5 | HO5 | 180.0° | 180.0° |
C5A | C5 | C6 | H6 | 3.1° | 0.0° |
C6 | C5 | C5A | O5 | 0.0° | 0.0° |
C6 | C5 | C5A | H5A1 | 125.2° | 119.9° |
C6 | C5 | C5A | H5A2 | 125.3° | 120.0° |
O5 | C5A | H5A1 | H5A2 | 117.4° | 119.9° |
H5A1 | C5A | O5 | HO5 | 54.7° | 60.0° |
H5A2 | C5A | O5 | HO5 | 54.8° | 59.9° |
N4 | C4A | H4A1 | H4A2 | 120.4° | 119.9° |
C4A | N4 | HN41 | HN42 | 119.3° | 113.8° |
H4A1 | C4A | N4 | HN41 | 180.0° | 59.9° |
H4A1 | C4A | N4 | HN42 | 54.7° | 53.8° |
H4A2 | C4A | N4 | HN41 | 70.5° | 60.0° |
H4A2 | C4A | N4 | HN42 | 54.7° | 173.7° |