ETX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | O2 | sing | 1.43Å | 1.44Å | |
C2 | C1 | sing | 1.53Å | 1.49Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
O2 | C3 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C3 | H32 | sing | 1.09Å | 1.12Å | |
C4 | H41 | sing | 1.09Å | 1.12Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
C4 | H43 | sing | 1.09Å | 1.11Å | |
O1 | C1 | sing | 1.43Å | 1.42Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C1 | H11 | sing | 1.09Å | 1.11Å | |
C1 | H12 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C2 | C1 | 109.1° | 109.5° |
O2 | C2 | H21 | 112.4° | 109.4° |
O2 | C2 | H22 | 112.4° | 109.5° |
C2 | O2 | C3 | 114.3° | 106.9° |
C1 | C2 | H21 | 112.4° | 109.4° |
C1 | C2 | H22 | 112.4° | 109.5° |
C2 | C1 | O1 | 111.5° | 109.5° |
C2 | C1 | H11 | 111.4° | 109.5° |
C2 | C1 | H12 | 111.4° | 109.5° |
H21 | C2 | H22 | 98.0° | 109.5° |
O2 | C3 | C4 | 109.8° | 109.5° |
O2 | C3 | H31 | 112.1° | 109.4° |
O2 | C3 | H32 | 112.1° | 109.4° |
C4 | C3 | H31 | 112.1° | 109.5° |
C4 | C3 | H32 | 112.1° | 109.5° |
C3 | C4 | H41 | 109.8° | 109.5° |
C3 | C4 | H42 | 112.1° | 109.5° |
C3 | C4 | H43 | 112.1° | 109.4° |
H31 | C3 | H32 | 98.3° | 109.5° |
H41 | C4 | H42 | 112.0° | 109.5° |
H41 | C4 | H43 | 112.1° | 109.4° |
H42 | C4 | H43 | 98.4° | 109.5° |
C1 | O1 | HO1 | 111.5° | 106.8° |
O1 | C1 | H11 | 111.5° | 109.5° |
O1 | C1 | H12 | 111.4° | 109.4° |
H11 | C1 | H12 | 99.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C2 | C1 | H21 | 125.3° | 119.9° |
O2 | C2 | C1 | H22 | 125.3° | 120.1° |
O2 | C2 | H21 | H22 | 118.3° | 120.0° |
C2 | O2 | C3 | C4 | 105.9° | 180.0° |
C2 | O2 | C3 | H31 | 19.3° | 60.1° |
C2 | O2 | C3 | H32 | 128.8° | 59.9° |
O2 | C2 | C1 | O1 | 164.4° | 59.9° |
O2 | C2 | C1 | H11 | 70.3° | 180.0° |
O2 | C2 | C1 | H12 | 39.2° | 60.0° |
C1 | C2 | H21 | H22 | 118.3° | 120.0° |
C1 | C2 | O2 | C3 | 177.8° | 180.0° |
C2 | C1 | O1 | H11 | 125.2° | 120.1° |
C2 | C1 | O1 | H12 | 125.2° | 120.0° |
C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
C2 | C1 | H11 | H12 | 117.3° | 120.0° |
H21 | C2 | O2 | C3 | 56.9° | 60.1° |
H21 | C2 | C1 | O1 | 39.1° | 60.0° |
H21 | C2 | C1 | H11 | 164.4° | 60.0° |
H21 | C2 | C1 | H12 | 86.1° | 180.0° |
H22 | C2 | O2 | C3 | 52.5° | 59.9° |
H22 | C2 | C1 | O1 | 70.3° | 180.0° |
H22 | C2 | C1 | H11 | 54.9° | 59.9° |
H22 | C2 | C1 | H12 | 164.4° | 60.1° |
O2 | C3 | C4 | H31 | 125.3° | 119.9° |
O2 | C3 | C4 | H32 | 125.3° | 120.0° |
O2 | C3 | H31 | H32 | 118.0° | 119.9° |
O2 | C3 | C4 | H41 | 180.0° | 180.0° |
O2 | C3 | C4 | H42 | 54.8° | 59.9° |
O2 | C3 | C4 | H43 | 54.8° | 60.0° |
C4 | C3 | H31 | H32 | 118.0° | 120.0° |
C3 | C4 | H41 | H42 | 125.2° | 120.1° |
C3 | C4 | H41 | H43 | 125.3° | 119.9° |
C3 | C4 | H42 | H43 | 118.0° | 119.9° |
H31 | C3 | C4 | H41 | 54.7° | 60.1° |
H31 | C3 | C4 | H42 | 179.9° | 60.0° |
H31 | C3 | C4 | H43 | 70.5° | 180.0° |
H32 | C3 | C4 | H41 | 54.7° | 59.9° |
H32 | C3 | C4 | H42 | 70.5° | 180.0° |
H32 | C3 | C4 | H43 | 180.0° | 60.0° |
H41 | C4 | H42 | H43 | 118.0° | 120.0° |
O1 | C1 | H11 | H12 | 117.4° | 119.9° |
HO1 | O1 | C1 | H11 | 54.8° | 59.9° |
HO1 | O1 | C1 | H12 | 54.8° | 60.0° |