DPF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O4 | P1 | sing | 1.61Å | 1.52Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
P1 | O3 | sing | 1.61Å | 1.61Å | |
P1 | O2 | doub | 1.48Å | 1.51Å | |
P1 | O1 | sing | 1.61Å | 1.61Å | |
O3 | C1 | sing | 1.43Å | 1.43Å | |
C1 | C4 | sing | 1.53Å | 1.51Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C4 | H41 | sing | 1.09Å | 1.10Å | |
C4 | H42 | sing | 1.09Å | 1.10Å | |
C4 | H43 | sing | 1.09Å | 1.10Å | |
O1 | C2 | sing | 1.43Å | 1.42Å | |
C2 | C3 | sing | 1.53Å | 1.51Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C3 | H33 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
P1 | O4 | HO4 | 109.5° | 114.0° |
O4 | P1 | O3 | 107.6° | 109.5° |
O4 | P1 | O2 | 112.9° | 109.5° |
O4 | P1 | O1 | 113.2° | 109.5° |
O3 | P1 | O2 | 112.6° | 109.5° |
O3 | P1 | O1 | 105.1° | 109.4° |
P1 | O3 | C1 | 122.6° | 122.9° |
O2 | P1 | O1 | 105.2° | 109.5° |
P1 | O1 | C2 | 128.0° | 122.9° |
O3 | C1 | C4 | 106.2° | 109.4° |
O3 | C1 | H11 | 110.6° | 109.5° |
O3 | C1 | H12 | 111.3° | 109.5° |
C4 | C1 | H11 | 110.6° | 109.5° |
C4 | C1 | H12 | 111.3° | 109.4° |
C1 | C4 | H41 | 109.5° | 109.5° |
C1 | C4 | H42 | 109.5° | 109.5° |
C1 | C4 | H43 | 109.4° | 109.5° |
H11 | C1 | H12 | 107.0° | 109.5° |
H41 | C4 | H42 | 109.5° | 109.5° |
H41 | C4 | H43 | 109.5° | 109.5° |
H42 | C4 | H43 | 109.5° | 109.5° |
O1 | C2 | C3 | 103.3° | 109.4° |
O1 | C2 | H21 | 111.6° | 109.5° |
O1 | C2 | H22 | 112.9° | 109.5° |
C3 | C2 | H21 | 111.6° | 109.4° |
C3 | C2 | H22 | 112.9° | 109.5° |
C2 | C3 | H31 | 109.5° | 109.5° |
C2 | C3 | H32 | 109.5° | 109.5° |
C2 | C3 | H33 | 109.4° | 109.5° |
H21 | C2 | H22 | 104.8° | 109.5° |
H31 | C3 | H32 | 109.5° | 109.5° |
H31 | C3 | H33 | 109.5° | 109.5° |
H32 | C3 | H33 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O4 | P1 | O3 | O2 | 125.1° | 120.0° |
O4 | P1 | O3 | O1 | 120.9° | 119.9° |
O4 | P1 | O2 | O1 | 123.9° | 120.0° |
O4 | P1 | O3 | C1 | 71.9° | 65.0° |
O4 | P1 | O1 | C2 | 122.7° | 65.0° |
HO4 | O4 | P1 | O3 | 145.5° | 60.0° |
HO4 | O4 | P1 | O2 | 20.6° | 180.0° |
HO4 | O4 | P1 | O1 | 98.9° | 60.0° |
O3 | P1 | O2 | O1 | 113.9° | 120.0° |
P1 | O3 | C1 | C4 | 166.4° | 180.0° |
P1 | O3 | C1 | H11 | 46.4° | 60.0° |
P1 | O3 | C1 | H12 | 72.3° | 60.1° |
O3 | P1 | O1 | C2 | 5.6° | 175.0° |
O2 | P1 | O3 | C1 | 163.0° | 55.0° |
O2 | P1 | O1 | C2 | 113.5° | 55.0° |
O1 | P1 | O3 | C1 | 48.9° | 175.0° |
P1 | O1 | C2 | C3 | 162.0° | 180.0° |
P1 | O1 | C2 | H21 | 78.0° | 60.1° |
P1 | O1 | C2 | H22 | 39.7° | 60.0° |
O3 | C1 | C4 | H11 | 120.0° | 120.0° |
O3 | C1 | C4 | H12 | 121.3° | 120.0° |
O3 | C1 | H11 | H12 | 121.3° | 120.1° |
O3 | C1 | C4 | H41 | 44.1° | 60.0° |
O3 | C1 | C4 | H42 | 164.1° | 60.0° |
O3 | C1 | C4 | H43 | 75.9° | 180.0° |
C4 | C1 | H11 | H12 | 121.3° | 120.0° |
C1 | C4 | H41 | H42 | 120.0° | 120.0° |
C1 | C4 | H41 | H43 | 120.0° | 120.0° |
C1 | C4 | H42 | H43 | 120.0° | 120.0° |
H11 | C1 | C4 | H41 | 75.9° | 180.0° |
H11 | C1 | C4 | H42 | 44.1° | 60.0° |
H11 | C1 | C4 | H43 | 164.1° | 60.0° |
H12 | C1 | C4 | H41 | 165.4° | 60.0° |
H12 | C1 | C4 | H42 | 74.6° | 180.0° |
H12 | C1 | C4 | H43 | 45.4° | 60.0° |
H41 | C4 | H42 | H43 | 120.0° | 120.0° |
O1 | C2 | C3 | H21 | 120.0° | 120.0° |
O1 | C2 | C3 | H22 | 122.3° | 120.0° |
O1 | C2 | H21 | H22 | 122.5° | 120.0° |
O1 | C2 | C3 | H31 | 179.7° | 60.0° |
O1 | C2 | C3 | H32 | 60.3° | 60.0° |
O1 | C2 | C3 | H33 | 59.7° | 180.0° |
C3 | C2 | H21 | H22 | 122.5° | 120.0° |
C2 | C3 | H31 | H32 | 120.0° | 120.0° |
C2 | C3 | H31 | H33 | 120.0° | 120.0° |
C2 | C3 | H32 | H33 | 120.0° | 120.0° |
H21 | C2 | C3 | H31 | 59.7° | 180.0° |
H21 | C2 | C3 | H32 | 179.7° | 60.0° |
H21 | C2 | C3 | H33 | 60.3° | 60.0° |
H22 | C2 | C3 | H31 | 58.1° | 60.0° |
H22 | C2 | C3 | H32 | 62.0° | 180.0° |
H22 | C2 | C3 | H33 | 178.1° | 60.0° |
H31 | C3 | H32 | H33 | 120.0° | 120.0° |