81M
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O12 | C10 | doub | 1.22Å | 1.26Å | |
C10 | O11 | sing | 1.35Å | 1.25Å | |
C10 | C07 | sing | 1.47Å | 1.50Å | |
C08 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
C08 | C09 | sing | 1.37Å | 1.38Å | Aromatic |
C07 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
C09 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
C06 | C05 | doub | 1.37Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
C04 | S03 | sing | 1.76Å | 1.79Å | |
S03 | C02 | sing | 1.81Å | 1.78Å | |
C02 | C01 | sing | 1.53Å | 1.52Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C02 | H5 | sing | 1.09Å | 1.10Å | |
C05 | H6 | sing | 1.08Å | 1.08Å | |
C06 | H7 | sing | 1.08Å | 1.08Å | |
C08 | H8 | sing | 1.08Å | 1.08Å | |
C09 | H9 | sing | 1.08Å | 1.08Å | |
O11 | H10 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O12 | C10 | O11 | 122.8° | 120.0° |
O12 | C10 | C07 | 119.6° | 120.0° |
O11 | C10 | C07 | 117.6° | 120.0° |
C10 | O11 | H10 | 109.5° | 117.0° |
C10 | C07 | C08 | 119.7° | 120.1° |
C10 | C07 | C06 | 119.6° | 120.1° |
C07 | C08 | C09 | 118.5° | 119.9° |
C08 | C07 | C06 | 120.7° | 119.9° |
C07 | C08 | H8 | 120.8° | 120.0° |
C08 | C09 | C04 | 121.5° | 120.1° |
C09 | C08 | H8 | 120.7° | 120.1° |
C08 | C09 | H9 | 119.2° | 119.9° |
C07 | C06 | C05 | 120.3° | 119.9° |
C07 | C06 | H7 | 119.8° | 120.0° |
C09 | C04 | C05 | 119.9° | 120.1° |
C09 | C04 | S03 | 117.0° | 119.9° |
C04 | C09 | H9 | 119.3° | 120.0° |
C06 | C05 | C04 | 119.1° | 120.1° |
C06 | C05 | H6 | 120.4° | 119.9° |
C05 | C06 | H7 | 119.8° | 120.0° |
C05 | C04 | S03 | 123.1° | 120.0° |
C04 | C05 | H6 | 120.5° | 119.9° |
C04 | S03 | C02 | 106.1° | 103.0° |
S03 | C02 | C01 | 110.9° | 109.4° |
S03 | C02 | H4 | 109.1° | 109.5° |
S03 | C02 | H5 | 109.1° | 109.5° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.4° |
C01 | C02 | H4 | 109.1° | 109.4° |
C01 | C02 | H5 | 109.1° | 109.5° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.4° | 109.5° |
H4 | C02 | H5 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O12 | C10 | O11 | C07 | 178.4° | 179.7° |
O12 | C10 | C07 | C08 | 13.6° | 179.7° |
O12 | C10 | C07 | C06 | 166.4° | 0.3° |
O12 | C10 | O11 | H10 | 0.0° | 0.3° |
O11 | C10 | C07 | C08 | 167.9° | 0.0° |
O11 | C10 | C07 | C06 | 12.0° | 180.0° |
C10 | C07 | C08 | C06 | 179.9° | 180.0° |
C10 | C07 | C08 | C09 | 179.9° | 179.8° |
C10 | C07 | C06 | C05 | 179.9° | 180.0° |
C10 | C07 | C06 | H7 | 0.1° | 0.0° |
C10 | C07 | C08 | H8 | 0.1° | 0.0° |
C07 | C10 | O11 | H10 | 178.4° | 180.0° |
C07 | C08 | C09 | H8 | 180.0° | 179.8° |
C07 | C08 | C09 | C04 | 0.2° | 0.5° |
C08 | C07 | C06 | C05 | 0.1° | 0.0° |
C08 | C07 | C06 | H7 | 179.9° | 180.0° |
C07 | C08 | C09 | H9 | 179.8° | 180.0° |
C09 | C08 | C07 | C06 | 0.1° | 0.2° |
C08 | C09 | C04 | H9 | 180.0° | 179.5° |
C08 | C09 | C04 | C05 | 0.5° | 0.5° |
C08 | C09 | C04 | S03 | 179.6° | 179.8° |
C07 | C06 | C05 | H7 | 180.0° | 179.9° |
C07 | C06 | C05 | C04 | 0.2° | 0.0° |
C07 | C06 | C05 | H6 | 179.8° | 180.0° |
C06 | C07 | C08 | H8 | 179.8° | 180.0° |
C09 | C04 | C05 | C06 | 0.5° | 0.2° |
C09 | C04 | C05 | S03 | 179.0° | 179.7° |
C09 | C04 | S03 | C02 | 55.2° | 0.3° |
C09 | C04 | C05 | H6 | 179.5° | 179.8° |
C04 | C09 | C08 | H8 | 179.8° | 179.7° |
C06 | C05 | C04 | H6 | 180.0° | 180.0° |
C06 | C05 | C04 | S03 | 179.5° | 180.0° |
C05 | C04 | S03 | C02 | 125.7° | 180.0° |
C04 | C05 | C06 | H7 | 179.8° | 180.0° |
C05 | C04 | C09 | H9 | 179.5° | 180.0° |
C04 | S03 | C02 | C01 | 72.6° | 180.0° |
C04 | S03 | C02 | H4 | 47.6° | 60.0° |
C04 | S03 | C02 | H5 | 167.2° | 60.0° |
S03 | C04 | C05 | H6 | 0.5° | 0.0° |
S03 | C04 | C09 | H9 | 0.4° | 0.3° |
S03 | C02 | C01 | H4 | 120.2° | 120.0° |
S03 | C02 | C01 | H5 | 120.2° | 120.0° |
S03 | C02 | C01 | H1 | 180.0° | 60.0° |
S03 | C02 | C01 | H2 | 60.0° | 180.0° |
S03 | C02 | C01 | H3 | 60.0° | 60.0° |
S03 | C02 | H4 | H5 | 119.4° | 120.1° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | H4 | H5 | 119.3° | 120.0° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H1 | C01 | C02 | H4 | 59.8° | 180.0° |
H1 | C01 | C02 | H5 | 59.8° | 60.0° |
H2 | C01 | C02 | H4 | 179.8° | 60.0° |
H2 | C01 | C02 | H5 | 60.2° | 60.0° |
H3 | C01 | C02 | H4 | 60.2° | 60.0° |
H3 | C01 | C02 | H5 | 179.8° | 180.0° |
H6 | C05 | C06 | H7 | 0.2° | 0.0° |
H8 | C08 | C09 | H9 | 0.2° | 0.2° |