CRD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CC1 | CC2 | sing | 1.51Å | 1.50Å | |
CC1 | HC11 | sing | 1.09Å | 1.12Å | |
CC1 | HC12 | sing | 1.09Å | 1.12Å | |
CC1 | HC13 | sing | 1.09Å | 1.11Å | |
CC2 | CC3 | doub | 1.33Å | 1.33Å | |
CC2 | HC2 | sing | 1.08Å | 1.10Å | |
CC3 | CC4 | sing | 1.46Å | 1.46Å | |
CC3 | HC3 | sing | 1.08Å | 1.10Å | |
CC4 | OC1 | doub | 1.21Å | 1.21Å | |
CC4 | HC4 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CC2 | CC1 | HC11 | 120.4° | 109.6° |
CC2 | CC1 | HC12 | 108.3° | 109.4° |
CC2 | CC1 | HC13 | 108.3° | 109.4° |
CC1 | CC2 | CC3 | 120.4° | 120.1° |
CC1 | CC2 | HC2 | 125.8° | 119.9° |
HC11 | CC1 | HC12 | 108.2° | 109.5° |
HC11 | CC1 | HC13 | 108.3° | 109.5° |
HC12 | CC1 | HC13 | 101.6° | 109.5° |
CC3 | CC2 | HC2 | 113.8° | 119.9° |
CC2 | CC3 | CC4 | 120.0° | 120.1° |
CC2 | CC3 | HC3 | 115.4° | 119.9° |
CC4 | CC3 | HC3 | 124.6° | 120.0° |
CC3 | CC4 | OC1 | 119.6° | 120.1° |
CC3 | CC4 | HC4 | 129.2° | 120.0° |
OC1 | CC4 | HC4 | 111.2° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CC2 | CC1 | HC11 | HC12 | 125.3° | 120.0° |
CC2 | CC1 | HC11 | HC13 | 125.3° | 120.0° |
CC2 | CC1 | HC12 | HC13 | 114.0° | 119.9° |
CC1 | CC2 | CC3 | HC2 | 180.0° | 180.0° |
CC1 | CC2 | CC3 | CC4 | 179.8° | 180.0° |
CC1 | CC2 | CC3 | HC3 | 0.2° | 0.0° |
HC11 | CC1 | HC12 | HC13 | 113.9° | 120.0° |
HC11 | CC1 | CC2 | CC3 | 180.0° | 180.0° |
HC11 | CC1 | CC2 | HC2 | 0.0° | 0.0° |
HC12 | CC1 | CC2 | CC3 | 54.8° | 60.0° |
HC12 | CC1 | CC2 | HC2 | 125.2° | 120.0° |
HC13 | CC1 | CC2 | CC3 | 54.7° | 60.0° |
HC13 | CC1 | CC2 | HC2 | 125.3° | 120.0° |
CC2 | CC3 | CC4 | HC3 | 180.0° | 180.0° |
CC2 | CC3 | CC4 | OC1 | 79.0° | 180.0° |
CC2 | CC3 | CC4 | HC4 | 101.0° | 0.0° |
HC2 | CC2 | CC3 | CC4 | 0.2° | 0.0° |
HC2 | CC2 | CC3 | HC3 | 179.8° | 180.0° |
CC3 | CC4 | OC1 | HC4 | 180.0° | 180.0° |
HC3 | CC3 | CC4 | OC1 | 101.0° | 0.0° |
HC3 | CC3 | CC4 | HC4 | 79.0° | 180.0° |