ETI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.49Å | |
C1 | I | sing | 2.16Å | 2.97Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C2 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | I | 43.0° | 109.5° |
C2 | C1 | H11 | 141.8° | 109.5° |
C2 | C1 | H12 | 141.8° | 109.5° |
C1 | C2 | H21 | 109.5° | 109.5° |
C1 | C2 | H22 | 109.5° | 109.5° |
C1 | C2 | H23 | 109.5° | 109.5° |
I | C1 | H11 | 141.8° | 109.5° |
I | C1 | H12 | 141.8° | 109.5° |
H11 | C1 | H12 | 64.8° | 109.5° |
H21 | C2 | H22 | 109.4° | 109.5° |
H21 | C2 | H23 | 109.5° | 109.5° |
H22 | C2 | H23 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | I | H11 | 120.0° | 120.0° |
C2 | C1 | I | H12 | 120.0° | 120.0° |
C2 | C1 | H11 | H12 | 143.7° | 120.0° |
C1 | C2 | H21 | H22 | 120.0° | 120.0° |
C1 | C2 | H21 | H23 | 120.0° | 120.0° |
C1 | C2 | H22 | H23 | 120.0° | 120.0° |
I | C1 | H11 | H12 | 143.7° | 120.0° |
I | C1 | C2 | H21 | 180.0° | 60.0° |
I | C1 | C2 | H22 | 60.0° | 180.0° |
I | C1 | C2 | H23 | 60.0° | 60.0° |
H11 | C1 | C2 | H21 | 60.0° | 180.0° |
H11 | C1 | C2 | H22 | 60.0° | 60.0° |
H11 | C1 | C2 | H23 | 180.0° | 60.0° |
H12 | C1 | C2 | H21 | 60.0° | 60.0° |
H12 | C1 | C2 | H22 | 180.0° | 60.0° |
H12 | C1 | C2 | H23 | 60.0° | 180.0° |
H21 | C2 | H22 | H23 | 120.0° | 120.0° |