4MI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O11 | C09 | doub | 1.22Å | 1.26Å | |
C09 | O10 | sing | 1.35Å | 1.26Å | |
C09 | C06 | sing | 1.47Å | 1.51Å | |
C05 | C04 | doub | 1.37Å | 1.39Å | Aromatic |
C05 | C06 | sing | 1.40Å | 1.37Å | Aromatic |
C04 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
C06 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
C03 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
C03 | S02 | sing | 1.76Å | 1.78Å | |
C07 | C08 | sing | 1.37Å | 1.38Å | Aromatic |
C01 | S02 | sing | 1.81Å | 1.78Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C04 | H4 | sing | 1.08Å | 1.08Å | |
C05 | H5 | sing | 1.08Å | 1.08Å | |
C07 | H6 | sing | 1.08Å | 1.08Å | |
C08 | H7 | sing | 1.08Å | 1.08Å | |
O10 | H8 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O11 | C09 | O10 | 122.6° | 120.0° |
O11 | C09 | C06 | 118.4° | 120.0° |
O10 | C09 | C06 | 118.9° | 120.0° |
C09 | O10 | H8 | 109.5° | 116.9° |
C09 | C06 | C05 | 119.3° | 120.1° |
C09 | C06 | C07 | 120.4° | 120.1° |
C04 | C05 | C06 | 119.3° | 119.9° |
C05 | C04 | C03 | 120.3° | 120.1° |
C05 | C04 | H4 | 119.8° | 119.9° |
C04 | C05 | H5 | 120.3° | 120.1° |
C05 | C06 | C07 | 120.2° | 119.9° |
C06 | C05 | H5 | 120.4° | 120.0° |
C04 | C03 | C08 | 119.8° | 120.1° |
C04 | C03 | S02 | 119.4° | 119.9° |
C03 | C04 | H4 | 119.9° | 120.0° |
C06 | C07 | C08 | 120.5° | 119.9° |
C06 | C07 | H6 | 119.8° | 120.0° |
C08 | C03 | S02 | 120.8° | 119.9° |
C03 | C08 | C07 | 119.9° | 120.1° |
C03 | C08 | H7 | 120.0° | 119.9° |
C03 | S02 | C01 | 104.3° | 103.0° |
C08 | C07 | H6 | 119.8° | 120.0° |
C07 | C08 | H7 | 120.1° | 120.0° |
S02 | C01 | H1 | 109.5° | 109.5° |
S02 | C01 | H2 | 109.4° | 109.5° |
S02 | C01 | H3 | 109.5° | 109.4° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.4° |
H2 | C01 | H3 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O11 | C09 | O10 | C06 | 177.1° | 180.0° |
O11 | C09 | C06 | C05 | 18.0° | 0.0° |
O11 | C09 | C06 | C07 | 164.0° | 180.0° |
O11 | C09 | O10 | H8 | 0.0° | 0.1° |
O10 | C09 | C06 | C05 | 159.3° | 180.0° |
O10 | C09 | C06 | C07 | 18.8° | 0.0° |
C09 | C06 | C05 | C04 | 178.6° | 180.0° |
C09 | C06 | C05 | C07 | 178.1° | 180.0° |
C09 | C06 | C07 | C08 | 179.3° | 179.9° |
C09 | C06 | C05 | H5 | 1.4° | 0.1° |
C09 | C06 | C07 | H6 | 0.7° | 0.1° |
C06 | C09 | O10 | H8 | 177.1° | 180.0° |
C04 | C05 | C06 | H5 | 180.0° | 179.9° |
C05 | C04 | C03 | H4 | 180.0° | 180.0° |
C04 | C05 | C06 | C07 | 0.5° | 0.0° |
C05 | C04 | C03 | C08 | 0.2° | 0.0° |
C05 | C04 | C03 | S02 | 179.5° | 179.8° |
C06 | C05 | C04 | C03 | 0.2° | 0.0° |
C05 | C06 | C07 | C08 | 1.3° | 0.0° |
C06 | C05 | C04 | H4 | 179.8° | 180.0° |
C05 | C06 | C07 | H6 | 178.7° | 180.0° |
C04 | C03 | C08 | S02 | 179.7° | 179.8° |
C04 | C03 | C08 | C07 | 0.6° | 0.0° |
C04 | C03 | S02 | C01 | 33.9° | 0.2° |
C03 | C04 | C05 | H5 | 179.8° | 180.0° |
C04 | C03 | C08 | H7 | 179.4° | 179.7° |
C06 | C07 | C08 | C03 | 1.3° | 0.0° |
C06 | C07 | C08 | H6 | 180.0° | 180.0° |
C07 | C06 | C05 | H5 | 179.5° | 180.0° |
C06 | C07 | C08 | H7 | 178.7° | 179.7° |
C03 | C08 | C07 | H7 | 180.0° | 179.7° |
C08 | C03 | S02 | C01 | 145.8° | 180.0° |
C08 | C03 | C04 | H4 | 179.8° | 180.0° |
C03 | C08 | C07 | H6 | 178.7° | 179.9° |
S02 | C03 | C08 | C07 | 179.7° | 179.7° |
C03 | S02 | C01 | H1 | 180.0° | 60.0° |
C03 | S02 | C01 | H2 | 60.0° | 60.0° |
C03 | S02 | C01 | H3 | 60.0° | 180.0° |
S02 | C03 | C04 | H4 | 0.5° | 0.2° |
S02 | C03 | C08 | H7 | 0.3° | 0.1° |
S02 | C01 | H1 | H2 | 120.0° | 120.1° |
S02 | C01 | H1 | H3 | 120.0° | 120.0° |
S02 | C01 | H2 | H3 | 120.0° | 120.0° |
H1 | C01 | H2 | H3 | 120.0° | 119.9° |
H4 | C04 | C05 | H5 | 0.2° | 0.0° |
H6 | C07 | C08 | H7 | 1.3° | 0.3° |