DEP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.51Å | |
C1 | O1 | sing | 1.42Å | 1.45Å | |
C1 | H11 | sing | 1.09Å | 1.11Å | |
C1 | H12 | sing | 1.09Å | 1.12Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
C2 | H22 | sing | 1.10Å | 1.12Å | |
C2 | H23 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.51Å | 1.53Å | |
C3 | O2 | sing | 1.42Å | 1.43Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C4 | H43 | sing | 1.10Å | 1.11Å | |
O1 | P | sing | 1.63Å | 1.63Å | |
O2 | P | sing | 1.63Å | 1.60Å | |
O3 | P | doub | 1.51Å | 1.48Å | |
HP1 | P | sing | 1.41Å | 1.42Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 109.2° | 109.0° |
C2 | C1 | H11 | 112.3° | 110.5° |
C2 | C1 | H12 | 112.2° | 110.6° |
C1 | C2 | H21 | 109.2° | 110.9° |
C1 | C2 | H22 | 112.3° | 110.6° |
C1 | C2 | H23 | 112.3° | 110.7° |
O1 | C1 | H11 | 112.3° | 108.7° |
O1 | C1 | H12 | 112.3° | 108.8° |
C1 | O1 | P | 123.5° | 117.4° |
H11 | C1 | H12 | 98.2° | 109.2° |
H21 | C2 | H22 | 112.2° | 108.8° |
H21 | C2 | H23 | 112.2° | 108.8° |
H22 | C2 | H23 | 98.2° | 106.9° |
C4 | C3 | O2 | 103.7° | 109.0° |
C4 | C3 | H31 | 114.4° | 110.6° |
C4 | C3 | H32 | 114.5° | 110.5° |
C3 | C4 | H41 | 103.7° | 110.9° |
C3 | C4 | H42 | 114.4° | 110.7° |
C3 | C4 | H43 | 114.4° | 110.6° |
O2 | C3 | H31 | 114.4° | 108.8° |
O2 | C3 | H32 | 114.4° | 108.8° |
C3 | O2 | P | 125.0° | 118.3° |
H31 | C3 | H32 | 96.0° | 109.1° |
H41 | C4 | H42 | 114.4° | 108.8° |
H41 | C4 | H43 | 114.5° | 108.8° |
H42 | C4 | H43 | 96.0° | 106.9° |
O1 | P | O2 | 110.5° | 101.3° |
O1 | P | O3 | 106.3° | 111.8° |
O1 | P | HP1 | 112.3° | 103.8° |
O2 | P | O3 | 113.4° | 111.3° |
O2 | P | HP1 | 105.1° | 103.8° |
O3 | P | HP1 | 109.4° | 122.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | H11 | 125.2° | 120.5° |
C2 | C1 | O1 | H12 | 125.2° | 120.7° |
C2 | C1 | H11 | H12 | 118.2° | 121.8° |
C1 | C2 | H21 | H22 | 125.3° | 121.9° |
C1 | C2 | H21 | H23 | 125.3° | 122.0° |
C1 | C2 | H22 | H23 | 118.3° | 120.6° |
C2 | C1 | O1 | P | 172.4° | 180.0° |
O1 | C1 | H11 | H12 | 118.3° | 118.6° |
O1 | C1 | C2 | H21 | 180.0° | 180.0° |
O1 | C1 | C2 | H22 | 54.8° | 59.2° |
O1 | C1 | C2 | H23 | 54.8° | 59.1° |
C1 | O1 | P | O2 | 49.6° | 167.5° |
C1 | O1 | P | O3 | 173.0° | 73.9° |
C1 | O1 | P | HP1 | 67.4° | 60.0° |
H11 | C1 | C2 | H21 | 54.7° | 60.5° |
H11 | C1 | C2 | H22 | 70.5° | 178.6° |
H11 | C1 | C2 | H23 | 179.9° | 60.4° |
H11 | C1 | O1 | P | 62.4° | 59.4° |
H12 | C1 | C2 | H21 | 54.7° | 60.5° |
H12 | C1 | C2 | H22 | 180.0° | 60.4° |
H12 | C1 | C2 | H23 | 70.5° | 178.6° |
H12 | C1 | O1 | P | 47.2° | 59.4° |
H21 | C2 | H22 | H23 | 118.2° | 117.4° |
C4 | C3 | O2 | H31 | 125.3° | 120.6° |
C4 | C3 | O2 | H32 | 125.3° | 120.6° |
C4 | C3 | H31 | H32 | 120.3° | 121.7° |
C3 | C4 | H41 | H42 | 125.2° | 122.0° |
C3 | C4 | H41 | H43 | 125.3° | 121.8° |
C3 | C4 | H42 | H43 | 120.2° | 120.5° |
C4 | C3 | O2 | P | 116.5° | 180.0° |
O2 | C3 | H31 | H32 | 120.2° | 118.6° |
O2 | C3 | C4 | H41 | 180.0° | 180.0° |
O2 | C3 | C4 | H42 | 54.7° | 59.1° |
O2 | C3 | C4 | H43 | 54.7° | 59.2° |
C3 | O2 | P | O1 | 89.5° | 47.5° |
C3 | O2 | P | O3 | 29.6° | 166.4° |
C3 | O2 | P | HP1 | 149.1° | 60.0° |
H31 | C3 | C4 | H41 | 54.7° | 60.4° |
H31 | C3 | C4 | H42 | 70.5° | 178.7° |
H31 | C3 | C4 | H43 | 179.9° | 60.4° |
H31 | C3 | O2 | P | 118.2° | 59.4° |
H32 | C3 | C4 | H41 | 54.8° | 60.5° |
H32 | C3 | C4 | H42 | 180.0° | 60.4° |
H32 | C3 | C4 | H43 | 70.6° | 178.7° |
H32 | C3 | O2 | P | 8.8° | 59.4° |
H41 | C4 | H42 | H43 | 120.4° | 117.3° |
O1 | P | O2 | O3 | 119.2° | 118.9° |
O1 | P | O2 | HP1 | 121.4° | 107.5° |
O1 | P | O3 | HP1 | 121.5° | 124.0° |
O2 | P | O3 | HP1 | 116.9° | 123.5° |