PEZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | sing | 1.34Å | 1.29Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C1 | O2' | doub | 1.21Å | 1.19Å | |
C1 | C2 | sing | 1.51Å | 1.55Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | C3 | sing | 1.53Å | 1.36Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
O2 | P | sing | 1.61Å | 1.59Å | |
P | O1P | doub | 1.48Å | 1.46Å | |
P | O2P | sing | 1.61Å | 1.50Å | |
P | O3P | sing | 1.61Å | 1.56Å | |
O2P | H2P | sing | 0.97Å | 0.95Å | |
O3P | H3P | sing | 0.97Å | 0.95Å | |
C3 | C4 | sing | 1.53Å | 1.46Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C4 | H43 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | O1 | HO1 | 121.9° | 120.0° |
O1 | C1 | O2' | 121.9° | 120.0° |
O1 | C1 | C2 | 113.1° | 120.0° |
O2' | C1 | C2 | 125.0° | 120.0° |
C1 | C2 | O2 | 106.8° | 109.5° |
C1 | C2 | C3 | 128.9° | 109.5° |
C1 | C2 | H2 | 114.8° | 109.4° |
O2 | C2 | C3 | 124.3° | 109.5° |
O2 | C2 | H2 | 137.5° | 109.4° |
C2 | O2 | P | 132.3° | 106.9° |
C3 | C2 | H2 | 16.8° | 109.5° |
C2 | C3 | C4 | 143.6° | 109.5° |
C2 | C3 | H31 | 100.7° | 109.5° |
C2 | C3 | H32 | 100.7° | 109.4° |
O2 | P | O1P | 106.5° | 109.5° |
O2 | P | O2P | 106.7° | 109.5° |
O2 | P | O3P | 102.4° | 109.4° |
O1P | P | O2P | 123.5° | 109.5° |
O1P | P | O3P | 108.7° | 109.5° |
O2P | P | O3P | 107.1° | 109.4° |
P | O2P | H2P | 106.7° | 106.8° |
P | O3P | H3P | 102.4° | 106.8° |
C4 | C3 | H31 | 100.7° | 109.5° |
C4 | C3 | H32 | 100.8° | 109.5° |
C3 | C4 | H41 | 143.6° | 109.5° |
C3 | C4 | H42 | 100.8° | 109.4° |
C3 | C4 | H43 | 100.8° | 109.4° |
H31 | C3 | H32 | 106.7° | 109.5° |
H41 | C4 | H42 | 100.7° | 109.5° |
H41 | C4 | H43 | 100.8° | 109.5° |
H42 | C4 | H43 | 106.6° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2' | C2 | 179.6° | 180.0° |
O1 | C1 | C2 | O2 | 179.9° | 180.0° |
O1 | C1 | C2 | C3 | 2.1° | 59.9° |
O1 | C1 | C2 | H2 | 8.8° | 60.1° |
HO1 | O1 | C1 | O2' | 180.0° | 0.0° |
HO1 | O1 | C1 | C2 | 0.4° | 180.0° |
O2' | C1 | C2 | O2 | 0.5° | 0.1° |
O2' | C1 | C2 | C3 | 177.5° | 120.0° |
O2' | C1 | C2 | H2 | 171.6° | 120.0° |
C1 | C2 | O2 | C3 | 178.1° | 120.1° |
C1 | C2 | O2 | H2 | 168.0° | 119.9° |
C1 | C2 | C3 | H2 | 36.6° | 120.0° |
C1 | C2 | O2 | P | 177.6° | 120.0° |
C1 | C2 | C3 | C4 | 179.7° | 180.0° |
C1 | C2 | C3 | H31 | 55.0° | 59.9° |
C1 | C2 | C3 | H32 | 54.5° | 60.1° |
O2 | C2 | C3 | H2 | 145.8° | 120.0° |
C2 | O2 | P | O1P | 65.6° | 59.9° |
C2 | O2 | P | O2P | 68.1° | 180.0° |
C2 | O2 | P | O3P | 179.6° | 60.1° |
O2 | C2 | C3 | C4 | 2.1° | 60.0° |
O2 | C2 | C3 | H31 | 127.4° | 180.0° |
O2 | C2 | C3 | H32 | 123.1° | 60.0° |
C3 | C2 | O2 | P | 0.5° | 119.9° |
C2 | C3 | C4 | H31 | 125.2° | 120.1° |
C2 | C3 | C4 | H32 | 125.2° | 119.9° |
C2 | C3 | H31 | H32 | 104.8° | 120.0° |
C2 | C3 | C4 | H41 | 179.9° | 180.0° |
C2 | C3 | C4 | H42 | 54.7° | 59.9° |
C2 | C3 | C4 | H43 | 54.7° | 60.0° |
H2 | C2 | O2 | P | 14.4° | 0.1° |
H2 | C2 | C3 | C4 | 143.6° | 60.0° |
H2 | C2 | C3 | H31 | 18.4° | 60.0° |
H2 | C2 | C3 | H32 | 91.1° | 180.0° |
O2 | P | O1P | O2P | 123.8° | 120.1° |
O2 | P | O1P | O3P | 109.6° | 119.9° |
O2 | P | O2P | O3P | 109.0° | 119.9° |
O2 | P | O2P | H2P | 180.0° | 179.9° |
O2 | P | O3P | H3P | 180.0° | 60.0° |
O1P | P | O2P | O3P | 127.3° | 120.0° |
O1P | P | O2P | H2P | 56.3° | 60.0° |
O1P | P | O3P | H3P | 67.6° | 180.0° |
O2P | P | O3P | H3P | 68.0° | 60.0° |
O3P | P | O2P | H2P | 70.9° | 60.0° |
C4 | C3 | H31 | H32 | 104.8° | 120.0° |
C3 | C4 | H41 | H42 | 125.2° | 120.0° |
C3 | C4 | H41 | H43 | 125.4° | 120.0° |
C3 | C4 | H42 | H43 | 104.8° | 119.9° |
H31 | C3 | C4 | H41 | 54.8° | 59.9° |
H31 | C3 | C4 | H42 | 179.9° | 180.0° |
H31 | C3 | C4 | H43 | 70.5° | 60.1° |
H32 | C3 | C4 | H41 | 54.7° | 60.0° |
H32 | C3 | C4 | H42 | 70.5° | 60.0° |
H32 | C3 | C4 | H43 | 179.9° | 179.9° |
H41 | C4 | H42 | H43 | 104.8° | 120.0° |