7QS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
O9 | C8 | doub | 1.21Å | 1.23Å | |
C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
C4 | C7 | sing | 1.51Å | 1.54Å | |
C8 | N10 | sing | 1.32Å | 1.29Å | |
C8 | C7 | sing | 1.51Å | 1.52Å | |
N10 | C11 | sing | 1.33Å | 1.32Å | |
C7 | S13 | sing | 1.82Å | 1.86Å | |
C11 | O12 | doub | 1.22Å | 1.23Å | |
C11 | S13 | sing | 1.77Å | 1.73Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C3 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
N10 | H7 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C1 | C2 | 117.5° | 120.0° |
C1 | C6 | C5 | 123.7° | 120.0° |
C6 | C1 | H1 | 121.2° | 120.0° |
C1 | C6 | H3 | 118.1° | 120.0° |
C1 | C2 | C3 | 120.3° | 120.0° |
C2 | C1 | H1 | 121.3° | 120.0° |
C1 | C2 | H2 | 119.9° | 120.0° |
C6 | C5 | C4 | 118.8° | 120.0° |
C5 | C6 | H3 | 118.1° | 120.0° |
C6 | C5 | H5 | 120.6° | 120.0° |
C2 | C3 | C4 | 121.3° | 120.0° |
C3 | C2 | H2 | 119.8° | 120.0° |
C2 | C3 | H4 | 119.4° | 120.0° |
O9 | C8 | N10 | 126.5° | 123.1° |
O9 | C8 | C7 | 121.0° | 123.1° |
C5 | C4 | C3 | 118.4° | 120.0° |
C5 | C4 | C7 | 121.3° | 120.0° |
C4 | C5 | H5 | 120.6° | 120.0° |
C3 | C4 | C7 | 120.4° | 120.0° |
C4 | C3 | H4 | 119.3° | 120.0° |
C4 | C7 | C8 | 110.4° | 110.7° |
C4 | C7 | S13 | 109.1° | 110.7° |
C4 | C7 | H6 | 111.6° | 110.6° |
N10 | C8 | C7 | 112.4° | 113.8° |
C8 | N10 | C11 | 117.0° | 121.3° |
C8 | N10 | H7 | 121.5° | 119.4° |
C8 | C7 | S13 | 105.8° | 103.0° |
C8 | C7 | H6 | 111.9° | 110.7° |
N10 | C11 | O12 | 129.1° | 126.2° |
N10 | C11 | S13 | 115.4° | 107.7° |
C11 | N10 | H7 | 121.5° | 119.3° |
C7 | S13 | C11 | 87.9° | 94.2° |
S13 | C7 | H6 | 107.8° | 110.9° |
O12 | C11 | S13 | 115.2° | 126.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C1 | C2 | H1 | 180.0° | 179.8° |
C1 | C6 | C5 | H3 | 180.0° | 179.9° |
C6 | C1 | C2 | C3 | 0.2° | 0.0° |
C1 | C6 | C5 | C4 | 0.3° | 0.0° |
C6 | C1 | C2 | H2 | 179.8° | 179.9° |
C1 | C6 | C5 | H5 | 179.7° | 179.9° |
C2 | C1 | C6 | C5 | 0.5° | 0.0° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 1.0° | 0.0° |
C2 | C1 | C6 | H3 | 179.5° | 180.0° |
C1 | C2 | C3 | H4 | 179.0° | 180.0° |
C6 | C5 | C4 | H5 | 180.0° | 180.0° |
C6 | C5 | C4 | C3 | 1.4° | 0.0° |
C6 | C5 | C4 | C7 | 178.4° | 180.0° |
C5 | C6 | C1 | H1 | 179.5° | 179.7° |
C2 | C3 | C4 | C5 | 1.7° | 0.0° |
C2 | C3 | C4 | H4 | 180.0° | 179.9° |
C2 | C3 | C4 | C7 | 178.1° | 180.0° |
C3 | C2 | C1 | H1 | 179.8° | 179.7° |
O9 | C8 | C7 | C4 | 60.3° | 61.3° |
O9 | C8 | N10 | C7 | 176.7° | 179.7° |
O9 | C8 | N10 | C11 | 171.1° | 179.8° |
O9 | C8 | C7 | S13 | 178.2° | 179.7° |
O9 | C8 | C7 | H6 | 64.7° | 61.7° |
O9 | C8 | N10 | H7 | 8.9° | 0.3° |
C5 | C4 | C3 | C7 | 179.8° | 180.0° |
C5 | C4 | C7 | C8 | 69.0° | 60.0° |
C5 | C4 | C7 | S13 | 46.9° | 53.6° |
C4 | C5 | C6 | H3 | 179.7° | 180.0° |
C5 | C4 | C3 | H4 | 178.3° | 180.0° |
C5 | C4 | C7 | H6 | 165.9° | 176.9° |
C3 | C4 | C7 | C8 | 111.3° | 120.0° |
C3 | C4 | C7 | S13 | 132.9° | 126.4° |
C4 | C3 | C2 | H2 | 179.0° | 179.9° |
C3 | C4 | C5 | H5 | 178.6° | 179.9° |
C3 | C4 | C7 | H6 | 13.9° | 3.1° |
C4 | C7 | C8 | N10 | 122.8° | 118.3° |
C4 | C7 | C8 | S13 | 117.9° | 118.4° |
C4 | C7 | C8 | H6 | 125.0° | 123.0° |
C4 | C7 | S13 | H6 | 121.3° | 123.1° |
C4 | C7 | S13 | C11 | 116.8° | 118.4° |
C7 | C4 | C3 | H4 | 1.9° | 0.0° |
C7 | C4 | C5 | H5 | 1.6° | 0.0° |
C8 | N10 | C11 | H7 | 180.0° | 179.9° |
N10 | C8 | C7 | S13 | 4.9° | 0.0° |
C8 | N10 | C11 | O12 | 159.2° | 180.0° |
C8 | N10 | C11 | S13 | 14.5° | 0.1° |
N10 | C8 | C7 | H6 | 112.2° | 118.6° |
C7 | C8 | N10 | C11 | 12.2° | 0.1° |
C8 | C7 | S13 | H6 | 119.9° | 118.5° |
C8 | C7 | S13 | C11 | 2.0° | 0.0° |
C7 | C8 | N10 | H7 | 167.8° | 180.0° |
N10 | C11 | S13 | C7 | 8.8° | 0.1° |
N10 | C11 | O12 | S13 | 173.7° | 179.9° |
C7 | S13 | C11 | O12 | 165.8° | 180.0° |
O12 | C11 | N10 | H7 | 20.8° | 0.1° |
C11 | S13 | C7 | H6 | 121.9° | 118.5° |
S13 | C11 | N10 | H7 | 165.6° | 180.0° |
H1 | C1 | C2 | H2 | 0.2° | 0.3° |
H1 | C1 | C6 | H3 | 0.5° | 0.2° |
H2 | C2 | C3 | H4 | 1.0° | 0.0° |
H3 | C6 | C5 | H5 | 0.3° | 0.0° |