GG8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F2 | C1 | sing | 1.40Å | 1.31Å | |
O2 | S1 | doub | 1.42Å | 1.48Å | |
F1 | C1 | sing | 1.40Å | 1.34Å | |
C1 | F3 | sing | 1.40Å | 1.33Å | |
C1 | C2 | sing | 1.53Å | 1.54Å | |
S1 | N1 | sing | 1.66Å | 1.71Å | |
S1 | O1 | doub | 1.42Å | 1.49Å | |
S1 | C4 | sing | 1.76Å | 1.79Å | |
N1 | C3 | sing | 1.47Å | 1.48Å | |
C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
C9 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C9 | H5 | sing | 1.08Å | 1.08Å | |
N1 | H6 | sing | 0.97Å | 1.00Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C3 | H8 | sing | 1.09Å | 1.10Å | |
C2 | H9 | sing | 1.09Å | 1.10Å | |
C2 | H10 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F2 | C1 | F1 | 110.2° | 109.5° |
F2 | C1 | F3 | 109.5° | 109.5° |
F2 | C1 | C2 | 106.8° | 109.5° |
O2 | S1 | N1 | 113.1° | 106.4° |
O2 | S1 | O1 | 114.2° | 123.1° |
O2 | S1 | C4 | 102.8° | 106.4° |
F1 | C1 | F3 | 107.2° | 109.5° |
F1 | C1 | C2 | 110.0° | 109.5° |
F3 | C1 | C2 | 113.1° | 109.4° |
C1 | C2 | C3 | 115.5° | 109.4° |
C1 | C2 | H9 | 108.0° | 109.5° |
C1 | C2 | H10 | 107.9° | 109.5° |
N1 | S1 | O1 | 111.6° | 106.4° |
N1 | S1 | C4 | 105.0° | 107.3° |
S1 | N1 | C3 | 113.3° | 120.0° |
S1 | N1 | H6 | 108.5° | 120.0° |
O1 | S1 | C4 | 109.2° | 106.4° |
S1 | C4 | C5 | 121.1° | 120.0° |
S1 | C4 | C9 | 119.3° | 120.0° |
N1 | C3 | C2 | 110.5° | 109.5° |
C3 | N1 | H6 | 108.5° | 120.0° |
N1 | C3 | H7 | 109.2° | 109.5° |
N1 | C3 | H8 | 109.2° | 109.4° |
C4 | C5 | C6 | 120.6° | 120.0° |
C5 | C4 | C9 | 119.6° | 120.0° |
C4 | C5 | H1 | 119.7° | 120.0° |
C5 | C6 | C7 | 120.2° | 120.0° |
C6 | C5 | H1 | 119.7° | 120.0° |
C5 | C6 | H2 | 119.9° | 120.0° |
C2 | C3 | H7 | 109.2° | 109.5° |
C2 | C3 | H8 | 109.2° | 109.5° |
C3 | C2 | H9 | 108.0° | 109.5° |
C3 | C2 | H10 | 107.9° | 109.4° |
C4 | C9 | C8 | 119.3° | 120.0° |
C4 | C9 | H5 | 120.4° | 120.0° |
C6 | C7 | C8 | 120.3° | 120.0° |
C7 | C6 | H2 | 119.9° | 120.0° |
C6 | C7 | H3 | 119.9° | 120.0° |
C9 | C8 | C7 | 119.9° | 120.0° |
C9 | C8 | H4 | 120.1° | 120.0° |
C8 | C9 | H5 | 120.3° | 120.0° |
C8 | C7 | H3 | 119.8° | 120.0° |
C7 | C8 | H4 | 120.0° | 120.0° |
H7 | C3 | H8 | 109.5° | 109.5° |
H9 | C2 | H10 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F2 | C1 | F1 | F3 | 119.2° | 120.0° |
F2 | C1 | F1 | C2 | 117.4° | 120.0° |
F2 | C1 | F3 | C2 | 119.0° | 120.0° |
F2 | C1 | C2 | C3 | 85.9° | 60.0° |
F2 | C1 | C2 | H9 | 35.0° | 180.0° |
F2 | C1 | C2 | H10 | 153.3° | 60.0° |
O2 | S1 | N1 | O1 | 130.4° | 132.9° |
O2 | S1 | N1 | C4 | 111.4° | 113.5° |
O2 | S1 | O1 | C4 | 114.5° | 122.9° |
O2 | S1 | N1 | C3 | 141.0° | 178.6° |
O2 | S1 | C4 | C5 | 6.8° | 156.7° |
O2 | S1 | C4 | C9 | 170.9° | 23.6° |
O2 | S1 | N1 | H6 | 20.4° | 1.4° |
F1 | C1 | F3 | C2 | 121.5° | 120.0° |
F1 | C1 | C2 | C3 | 154.6° | 60.1° |
F1 | C1 | C2 | H9 | 84.5° | 60.0° |
F1 | C1 | C2 | H10 | 33.7° | 180.0° |
F3 | C1 | C2 | C3 | 34.7° | 180.0° |
F3 | C1 | C2 | H9 | 155.6° | 60.0° |
F3 | C1 | C2 | H10 | 86.2° | 60.0° |
C1 | C2 | C3 | N1 | 65.0° | 180.0° |
C1 | C2 | C3 | H9 | 120.9° | 120.0° |
C1 | C2 | C3 | H10 | 120.9° | 119.9° |
C1 | C2 | C3 | H7 | 55.2° | 60.0° |
C1 | C2 | C3 | H8 | 174.9° | 60.1° |
C1 | C2 | H9 | H10 | 117.2° | 120.0° |
N1 | S1 | O1 | C4 | 115.7° | 114.1° |
S1 | N1 | C3 | H6 | 120.6° | 179.9° |
N1 | S1 | C4 | C5 | 125.4° | 89.7° |
S1 | N1 | C3 | C2 | 92.6° | 165.0° |
N1 | S1 | C4 | C9 | 52.3° | 90.0° |
S1 | N1 | C3 | H7 | 147.3° | 75.0° |
S1 | N1 | C3 | H8 | 27.6° | 45.0° |
O1 | S1 | N1 | C3 | 10.6° | 48.6° |
O1 | S1 | C4 | C5 | 114.8° | 23.8° |
O1 | S1 | C4 | C9 | 67.5° | 156.5° |
O1 | S1 | N1 | H6 | 110.0° | 131.5° |
C4 | S1 | N1 | C3 | 107.6° | 65.0° |
S1 | C4 | C5 | C9 | 177.7° | 179.7° |
S1 | C4 | C5 | C6 | 176.9° | 179.7° |
S1 | C4 | C9 | C8 | 177.5° | 179.6° |
S1 | C4 | C5 | H1 | 3.1° | 0.3° |
S1 | C4 | C9 | H5 | 2.6° | 0.2° |
C4 | S1 | N1 | H6 | 131.8° | 114.9° |
N1 | C3 | C2 | H7 | 120.2° | 120.0° |
N1 | C3 | C2 | H8 | 120.1° | 120.0° |
N1 | C3 | H7 | H8 | 119.5° | 120.0° |
N1 | C3 | C2 | H9 | 55.9° | 60.0° |
N1 | C3 | C2 | H10 | 174.1° | 60.0° |
C4 | C5 | C6 | H1 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 2.4° | 0.0° |
C5 | C4 | C9 | C8 | 0.3° | 0.1° |
C4 | C5 | C6 | H2 | 177.6° | 179.9° |
C5 | C4 | C9 | H5 | 179.7° | 180.0° |
C6 | C5 | C4 | C9 | 0.8° | 0.0° |
C5 | C6 | C7 | H2 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 3.6° | 0.0° |
C5 | C6 | C7 | H3 | 176.4° | 179.9° |
C2 | C3 | N1 | H6 | 28.0° | 15.1° |
C2 | C3 | H7 | H8 | 119.6° | 120.0° |
C3 | C2 | H9 | H10 | 117.3° | 120.0° |
C4 | C9 | C8 | H5 | 180.0° | 179.8° |
C4 | C9 | C8 | C7 | 1.4° | 0.2° |
C9 | C4 | C5 | H1 | 179.2° | 180.0° |
C4 | C9 | C8 | H4 | 178.6° | 180.0° |
C6 | C7 | C8 | C9 | 3.1° | 0.1° |
C6 | C7 | C8 | H3 | 180.0° | 179.9° |
C7 | C6 | C5 | H1 | 177.5° | 180.0° |
C6 | C7 | C8 | H4 | 176.9° | 180.0° |
C9 | C8 | C7 | H4 | 180.0° | 179.9° |
C9 | C8 | C7 | H3 | 176.9° | 179.9° |
C8 | C7 | C6 | H2 | 176.4° | 180.0° |
C7 | C8 | C9 | H5 | 178.6° | 180.0° |
H1 | C5 | C6 | H2 | 2.5° | 0.1° |
H2 | C6 | C7 | H3 | 3.6° | 0.0° |
H3 | C7 | C8 | H4 | 3.1° | 0.0° |
H4 | C8 | C9 | H5 | 1.4° | 0.1° |
H6 | N1 | C3 | H7 | 92.2° | 105.0° |
H6 | N1 | C3 | H8 | 148.2° | 135.0° |
H7 | C3 | C2 | H9 | 176.1° | 180.0° |
H7 | C3 | C2 | H10 | 65.7° | 60.0° |
H8 | C3 | C2 | H9 | 64.2° | 60.0° |
H8 | C3 | C2 | H10 | 54.0° | 180.0° |