IPA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.57Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | O2 | sing | 1.43Å | 1.40Å | |
C2 | H2 | 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 | |
O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | H11 | 109.5° | 109.5° |
C2 | C1 | H12 | 109.5° | 109.5° |
C2 | C1 | H13 | 109.5° | 109.5° |
C1 | C2 | C3 | 109.6° | 109.5° |
C1 | C2 | O2 | 92.4° | 109.5° |
C1 | C2 | H2 | 123.6° | 109.4° |
H11 | C1 | H12 | 109.5° | 109.5° |
H11 | C1 | H13 | 109.4° | 109.4° |
H12 | C1 | H13 | 109.5° | 109.5° |
C3 | C2 | O2 | 119.3° | 109.5° |
C3 | C2 | H2 | 98.9° | 109.5° |
C2 | C3 | H31 | 109.5° | 109.5° |
C2 | C3 | H32 | 109.5° | 109.5° |
C2 | C3 | H33 | 109.5° | 109.5° |
O2 | C2 | H2 | 114.6° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
H31 | C3 | H32 | 109.5° | 109.5° |
H31 | C3 | H33 | 109.4° | 109.4° |
H32 | C3 | H33 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | H11 | H12 | 120.0° | 120.0° |
C2 | C1 | H11 | H13 | 120.0° | 120.0° |
C2 | C1 | H12 | H13 | 120.0° | 120.0° |
C1 | C2 | C3 | O2 | 104.6° | 120.0° |
C1 | C2 | C3 | H2 | 130.5° | 119.9° |
C1 | C2 | O2 | H2 | 128.9° | 119.9° |
C1 | C2 | C3 | H31 | 180.0° | 60.0° |
C1 | C2 | C3 | H32 | 60.0° | 180.0° |
C1 | C2 | C3 | H33 | 60.0° | 59.9° |
C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
H11 | C1 | H12 | H13 | 119.9° | 120.0° |
H11 | C1 | C2 | C3 | 180.0° | 59.9° |
H11 | C1 | C2 | O2 | 57.6° | 180.0° |
H11 | C1 | C2 | H2 | 64.3° | 60.0° |
H12 | C1 | C2 | C3 | 60.0° | 180.0° |
H12 | C1 | C2 | O2 | 177.6° | 60.0° |
H12 | C1 | C2 | H2 | 55.7° | 60.0° |
H13 | C1 | C2 | C3 | 60.0° | 60.0° |
H13 | C1 | C2 | O2 | 62.4° | 60.0° |
H13 | C1 | C2 | H2 | 175.7° | 180.0° |
C3 | C2 | O2 | H2 | 116.9° | 120.0° |
C2 | C3 | H31 | H32 | 120.0° | 120.0° |
C2 | C3 | H31 | H33 | 120.0° | 120.0° |
C2 | C3 | H32 | H33 | 120.0° | 120.1° |
C3 | C2 | O2 | HO2 | 65.8° | 180.0° |
O2 | C2 | C3 | H31 | 75.4° | 60.0° |
O2 | C2 | C3 | H32 | 44.6° | 60.0° |
O2 | C2 | C3 | H33 | 164.6° | 180.0° |
H2 | C2 | C3 | H31 | 49.4° | 179.9° |
H2 | C2 | C3 | H32 | 169.5° | 60.1° |
H2 | C2 | C3 | H33 | 70.6° | 60.0° |
H2 | C2 | O2 | HO2 | 51.1° | 60.0° |
H31 | C3 | H32 | H33 | 119.9° | 119.9° |