PTL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.21Å | 1.23Å | |
C1 | C2 | sing | 1.51Å | 1.53Å | |
C1 | H1 | sing | 1.08Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
C5 | H53 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 125.3° | 120.1° |
O1 | C1 | H1 | 105.5° | 120.0° |
C2 | C1 | H1 | 129.1° | 120.0° |
C1 | C2 | C3 | 115.5° | 109.5° |
C1 | C2 | H21 | 110.0° | 109.5° |
C1 | C2 | H22 | 110.0° | 109.5° |
C3 | C2 | H21 | 110.0° | 109.4° |
C3 | C2 | H22 | 110.1° | 109.5° |
C2 | C3 | C4 | 110.9° | 109.5° |
C2 | C3 | H31 | 111.7° | 109.4° |
C2 | C3 | H32 | 111.7° | 109.5° |
H21 | C2 | H22 | 100.2° | 109.5° |
C4 | C3 | H31 | 111.7° | 109.4° |
C4 | C3 | H32 | 111.7° | 109.5° |
C3 | C4 | C5 | 112.3° | 109.5° |
C3 | C4 | H41 | 111.2° | 109.4° |
C3 | C4 | H42 | 111.2° | 109.5° |
H31 | C3 | H32 | 98.7° | 109.4° |
C5 | C4 | H41 | 111.2° | 109.5° |
C5 | C4 | H42 | 111.1° | 109.5° |
C4 | C5 | H51 | 112.3° | 109.5° |
C4 | C5 | H52 | 111.1° | 109.5° |
C4 | C5 | H53 | 111.2° | 109.5° |
H41 | C4 | H42 | 99.2° | 109.5° |
H51 | C5 | H52 | 111.2° | 109.4° |
H51 | C5 | H53 | 111.2° | 109.4° |
H52 | C5 | H53 | 99.2° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | H1 | 179.9° | 180.0° |
O1 | C1 | C2 | C3 | 55.9° | 120.0° |
O1 | C1 | C2 | H21 | 69.4° | 0.0° |
O1 | C1 | C2 | H22 | 178.9° | 120.0° |
C1 | C2 | C3 | H21 | 125.2° | 120.0° |
C1 | C2 | C3 | H22 | 125.2° | 120.0° |
C1 | C2 | H21 | H22 | 115.8° | 120.0° |
C1 | C2 | C3 | C4 | 57.7° | 180.0° |
C1 | C2 | C3 | H31 | 67.5° | 60.0° |
C1 | C2 | C3 | H32 | 177.0° | 59.9° |
H1 | C1 | C2 | C3 | 124.2° | 60.1° |
H1 | C1 | C2 | H21 | 110.5° | 180.0° |
H1 | C1 | C2 | H22 | 1.1° | 60.0° |
C3 | C2 | H21 | H22 | 115.9° | 120.0° |
C2 | C3 | C4 | H31 | 125.2° | 120.0° |
C2 | C3 | C4 | H32 | 125.3° | 120.1° |
C2 | C3 | H31 | H32 | 117.6° | 120.0° |
C2 | C3 | C4 | C5 | 168.9° | 180.0° |
C2 | C3 | C4 | H41 | 65.8° | 60.1° |
C2 | C3 | C4 | H42 | 43.6° | 59.9° |
H21 | C2 | C3 | C4 | 177.0° | 60.1° |
H21 | C2 | C3 | H31 | 57.7° | 180.0° |
H21 | C2 | C3 | H32 | 51.7° | 60.1° |
H22 | C2 | C3 | C4 | 67.5° | 60.0° |
H22 | C2 | C3 | H31 | 167.3° | 60.0° |
H22 | C2 | C3 | H32 | 57.8° | 179.9° |
C4 | C3 | H31 | H32 | 117.6° | 120.0° |
C3 | C4 | C5 | H41 | 125.3° | 119.9° |
C3 | C4 | C5 | H42 | 125.3° | 120.1° |
C3 | C4 | H41 | H42 | 117.0° | 120.0° |
C3 | C4 | C5 | H51 | 180.0° | 179.9° |
C3 | C4 | C5 | H52 | 54.7° | 59.9° |
C3 | C4 | C5 | H53 | 54.7° | 60.1° |
H31 | C3 | C4 | C5 | 43.7° | 60.0° |
H31 | C3 | C4 | H41 | 168.9° | 180.0° |
H31 | C3 | C4 | H42 | 81.6° | 60.1° |
H32 | C3 | C4 | C5 | 65.8° | 59.9° |
H32 | C3 | C4 | H41 | 59.5° | 60.1° |
H32 | C3 | C4 | H42 | 168.9° | NaN° |
C5 | C4 | H41 | H42 | 117.0° | 120.0° |
C4 | C5 | H51 | H52 | 125.2° | 120.0° |
C4 | C5 | H51 | H53 | 125.3° | 120.1° |
C4 | C5 | H52 | H53 | 117.0° | 120.0° |
H41 | C4 | C5 | H51 | 54.8° | 60.0° |
H41 | C4 | C5 | H52 | 180.0° | 60.0° |
H41 | C4 | C5 | H53 | 70.6° | 180.0° |
H42 | C4 | C5 | H51 | 54.7° | 60.0° |
H42 | C4 | C5 | H52 | 70.5° | 180.0° |
H42 | C4 | C5 | H53 | 180.0° | 60.0° |
H51 | C5 | H52 | H53 | 117.1° | 119.9° |