MTG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O5 | C1 | doub | 1.22Å | 1.23Å | |
O6 | C1 | sing | 1.22Å | 1.24Å | |
C1 | C2 | sing | 1.51Å | 1.51Å | |
C2 | S3 | sing | 1.81Å | 1.81Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
S3 | C4 | sing | 1.81Å | 1.77Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
C4 | H43 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O5 | C1 | O6 | 123.9° | 120.0° |
O5 | C1 | C2 | 117.2° | 120.0° |
O6 | C1 | C2 | 118.9° | 120.0° |
C1 | C2 | S3 | 109.9° | 109.4° |
C1 | C2 | H21 | 112.1° | 109.5° |
C1 | C2 | H22 | 112.1° | 109.5° |
S3 | C2 | H21 | 112.0° | 109.4° |
S3 | C2 | H22 | 112.1° | 109.4° |
C2 | S3 | C4 | 94.0° | 100.0° |
H21 | C2 | H22 | 98.4° | 109.5° |
S3 | C4 | H41 | 94.0° | 109.5° |
S3 | C4 | H42 | 118.3° | 109.5° |
S3 | C4 | H43 | 118.3° | 109.5° |
H41 | C4 | H42 | 118.3° | 109.5° |
H41 | C4 | H43 | 118.3° | 109.5° |
H42 | C4 | H43 | 92.0° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O5 | C1 | O6 | C2 | 179.3° | 180.0° |
O5 | C1 | C2 | S3 | 152.9° | 0.0° |
O5 | C1 | C2 | H21 | 27.6° | 120.0° |
O5 | C1 | C2 | H22 | 81.9° | 120.0° |
O6 | C1 | C2 | S3 | 26.5° | 180.0° |
O6 | C1 | C2 | H21 | 151.7° | 60.0° |
O6 | C1 | C2 | H22 | 98.8° | 60.0° |
C1 | C2 | S3 | H21 | 125.2° | 120.0° |
C1 | C2 | S3 | H22 | 125.3° | 120.0° |
C1 | C2 | H21 | H22 | 118.0° | 120.1° |
C1 | C2 | S3 | C4 | 159.0° | 180.0° |
S3 | C2 | H21 | H22 | 118.0° | 119.9° |
C2 | S3 | C4 | H41 | 180.0° | 180.0° |
C2 | S3 | C4 | H42 | 54.7° | 60.0° |
C2 | S3 | C4 | H43 | 54.8° | 60.0° |
H21 | C2 | S3 | C4 | 33.7° | 60.0° |
H22 | C2 | S3 | C4 | 75.7° | 60.0° |
S3 | C4 | H41 | H42 | 125.2° | 120.0° |
S3 | C4 | H41 | H43 | 125.3° | 120.0° |
S3 | C4 | H42 | H43 | 123.9° | 119.9° |
H41 | C4 | H42 | H43 | 123.9° | 120.0° |