FST
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | S2 | sing | 1.81Å | 1.67Å | |
S2 | O3 | doub | 1.42Å | 1.65Å | |
S2 | C4 | sing | 1.76Å | 1.61Å | |
C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | O10 | sing | 1.36Å | 1.37Å | |
C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
O10 | P11 | sing | 1.61Å | 1.61Å | |
P11 | S12 | doub | 1.86Å | 1.95Å | |
P11 | O13 | sing | 1.61Å | 1.61Å | |
P11 | O16 | sing | 1.61Å | 1.61Å | |
O13 | C14 | sing | 1.43Å | 1.43Å | |
C14 | C15 | sing | 1.53Å | 1.51Å | |
O16 | C17 | sing | 1.43Å | 1.43Å | |
C17 | C18 | sing | 1.53Å | 1.51Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H15A | sing | 1.09Å | 1.10Å | |
C15 | H15B | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H17A | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H18A | sing | 1.09Å | 1.10Å | |
C18 | H18B | sing | 1.09Å | 1.10Å | |
C1 | H1B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | S2 | O3 | 109.4° | 109.5° |
C1 | S2 | C4 | 108.9° | 103.0° |
S2 | C1 | H1 | 109.5° | 109.5° |
S2 | C1 | H1A | 109.5° | 109.4° |
S2 | C1 | H1B | 109.5° | 109.5° |
O3 | S2 | C4 | 114.0° | 103.0° |
S2 | C4 | C5 | 119.0° | 119.9° |
S2 | C4 | C9 | 122.0° | 119.9° |
C5 | C4 | C9 | 119.0° | 120.1° |
C4 | C5 | C6 | 120.8° | 120.1° |
C4 | C5 | H5 | 119.6° | 120.0° |
C4 | C9 | C8 | 120.2° | 120.0° |
C4 | C9 | H9 | 119.9° | 120.0° |
C5 | C6 | C7 | 120.2° | 119.9° |
C6 | C5 | H5 | 119.6° | 120.0° |
C5 | C6 | H6 | 119.9° | 120.1° |
C6 | C7 | C8 | 119.3° | 119.9° |
C6 | C7 | O10 | 119.8° | 120.1° |
C7 | C6 | H6 | 119.9° | 120.0° |
C8 | C7 | O10 | 120.9° | 120.0° |
C7 | C8 | C9 | 120.5° | 119.9° |
C7 | C8 | H8 | 119.8° | 120.0° |
C7 | O10 | P11 | 120.2° | 114.0° |
C9 | C8 | H8 | 119.8° | 120.0° |
C8 | C9 | H9 | 119.9° | 120.0° |
O10 | P11 | S12 | 111.7° | 109.5° |
O10 | P11 | O13 | 106.5° | 109.5° |
O10 | P11 | O16 | 106.3° | 109.5° |
S12 | P11 | O13 | 112.5° | 109.5° |
S12 | P11 | O16 | 113.6° | 109.4° |
O13 | P11 | O16 | 105.7° | 109.5° |
P11 | O13 | C14 | 121.0° | 123.0° |
P11 | O16 | C17 | 121.0° | 123.0° |
O13 | C14 | C15 | 109.5° | 109.5° |
O13 | C14 | H14 | 109.4° | 109.5° |
O13 | C14 | H14A | 109.5° | 109.5° |
C15 | C14 | H14 | 109.5° | 109.5° |
C15 | C14 | H14A | 109.5° | 109.5° |
C14 | C15 | H15 | 109.5° | 109.5° |
C14 | C15 | H15A | 109.5° | 109.5° |
C14 | C15 | H15B | 109.5° | 109.4° |
O16 | C17 | C18 | 109.7° | 109.5° |
O16 | C17 | H17 | 109.4° | 109.4° |
O16 | C17 | H17A | 109.4° | 109.5° |
C18 | C17 | H17 | 109.4° | 109.5° |
C18 | C17 | H17A | 109.4° | 109.5° |
C17 | C18 | H18 | 109.5° | 109.5° |
C17 | C18 | H18A | 109.5° | 109.5° |
C17 | C18 | H18B | 109.5° | 109.4° |
H1 | C1 | H1A | 109.5° | 109.5° |
H1 | C1 | H1B | 109.5° | 109.5° |
H1A | C1 | H1B | 109.5° | 109.5° |
H14 | C14 | H14A | 109.5° | 109.5° |
H15 | C15 | H15A | 109.4° | 109.5° |
H15 | C15 | H15B | 109.5° | 109.4° |
H15A | C15 | H15B | 109.5° | 109.5° |
H17 | C17 | H17A | 109.5° | 109.4° |
H18 | C18 | H18A | 109.5° | 109.5° |
H18 | C18 | H18B | 109.4° | 109.4° |
H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | S2 | O3 | C4 | 122.2° | 109.1° |
C1 | S2 | C4 | C5 | 111.5° | 90.0° |
C1 | S2 | C4 | C9 | 67.4° | 90.2° |
S2 | C1 | H1 | H1A | 120.0° | 120.0° |
S2 | C1 | H1 | H1B | 120.0° | 120.0° |
S2 | C1 | H1A | H1B | 120.0° | 120.0° |
O3 | S2 | C4 | C5 | 126.1° | 156.1° |
O3 | S2 | C4 | C9 | 55.0° | 23.6° |
O3 | S2 | C1 | H1 | 0.0° | 70.9° |
O3 | S2 | C1 | H1A | 120.0° | 169.1° |
O3 | S2 | C1 | H1B | 120.0° | 49.1° |
S2 | C4 | C5 | C9 | 178.9° | 179.8° |
S2 | C4 | C5 | C6 | 179.6° | 180.0° |
S2 | C4 | C9 | C8 | 179.6° | 179.8° |
C4 | S2 | C1 | H1 | 125.2° | 180.0° |
C4 | S2 | C1 | H1A | 114.8° | 60.0° |
S2 | C4 | C5 | H5 | 0.4° | 0.0° |
S2 | C4 | C9 | H9 | 0.4° | 0.1° |
C4 | S2 | C1 | H1B | 5.2° | 60.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 0.3° | 0.0° |
C5 | C4 | C9 | C8 | 0.7° | 0.5° |
C4 | C5 | C6 | H6 | 179.7° | 180.0° |
C5 | C4 | C9 | H9 | 179.3° | 179.6° |
C9 | C4 | C5 | C6 | 0.6° | 0.3° |
C4 | C9 | C8 | C7 | 0.4° | 0.5° |
C4 | C9 | C8 | H9 | 180.0° | 179.9° |
C9 | C4 | C5 | H5 | 179.4° | 179.8° |
C4 | C9 | C8 | H8 | 179.6° | 179.8° |
C5 | C6 | C7 | H6 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 0.0° | 0.0° |
C5 | C6 | C7 | O10 | 179.9° | 180.0° |
C6 | C7 | C8 | O10 | 179.9° | 180.0° |
C6 | C7 | C8 | C9 | 0.1° | 0.2° |
C6 | C7 | O10 | P11 | 75.9° | 90.0° |
C7 | C6 | C5 | H5 | 179.7° | 180.0° |
C6 | C7 | C8 | H8 | 179.9° | 180.0° |
C7 | C8 | C9 | H8 | 180.0° | 179.8° |
C8 | C7 | O10 | P11 | 104.3° | 90.0° |
C8 | C7 | C6 | H6 | 180.0° | 180.0° |
C7 | C8 | C9 | H9 | 179.6° | 179.6° |
O10 | C7 | C8 | C9 | 180.0° | 179.8° |
C7 | O10 | P11 | S12 | 30.8° | 45.0° |
C7 | O10 | P11 | O13 | 92.4° | 75.1° |
C7 | O10 | P11 | O16 | 155.2° | 165.0° |
O10 | C7 | C6 | H6 | 0.1° | 0.0° |
O10 | C7 | C8 | H8 | 0.0° | 0.0° |
O10 | P11 | S12 | O13 | 119.8° | 120.0° |
O10 | P11 | S12 | O16 | 120.2° | 120.0° |
O10 | P11 | O13 | O16 | 112.8° | 120.0° |
O10 | P11 | O13 | C14 | 81.3° | 165.0° |
O10 | P11 | O16 | C17 | 38.0° | 165.0° |
S12 | P11 | O13 | O16 | 124.5° | 120.0° |
S12 | P11 | O13 | C14 | 156.0° | 44.9° |
S12 | P11 | O16 | C17 | 85.3° | 45.0° |
P11 | O13 | C14 | C15 | 173.8° | 180.0° |
O13 | P11 | O16 | C17 | 150.9° | 75.0° |
P11 | O13 | C14 | H14 | 53.8° | 60.0° |
P11 | O13 | C14 | H14A | 66.2° | 60.0° |
O16 | P11 | O13 | C14 | 31.5° | 75.0° |
P11 | O16 | C17 | C18 | 92.5° | 180.0° |
P11 | O16 | C17 | H17 | 147.5° | 60.0° |
P11 | O16 | C17 | H17A | 27.5° | 59.9° |
O13 | C14 | C15 | H14 | 120.0° | 120.0° |
O13 | C14 | C15 | H14A | 120.0° | 120.0° |
O13 | C14 | H14 | H14A | 119.9° | 120.0° |
O13 | C14 | C15 | H15 | 180.0° | 179.9° |
O13 | C14 | C15 | H15A | 60.0° | 60.0° |
O13 | C14 | C15 | H15B | 60.0° | 60.0° |
C15 | C14 | H14 | H14A | 120.0° | 120.0° |
C14 | C15 | H15 | H15A | 120.0° | 120.0° |
C14 | C15 | H15 | H15B | 120.0° | 119.9° |
C14 | C15 | H15A | H15B | 120.0° | 120.0° |
O16 | C17 | C18 | H17 | 120.0° | 120.0° |
O16 | C17 | C18 | H17A | 120.0° | 120.0° |
O16 | C17 | H17 | H17A | 119.9° | 119.9° |
O16 | C17 | C18 | H18 | 180.0° | 60.0° |
O16 | C17 | C18 | H18A | 60.0° | 60.0° |
O16 | C17 | C18 | H18B | 60.0° | 180.0° |
C18 | C17 | H17 | H17A | 119.9° | 120.0° |
C17 | C18 | H18 | H18A | 120.0° | 120.0° |
C17 | C18 | H18 | H18B | 120.0° | 119.9° |
C17 | C18 | H18A | H18B | 120.0° | 120.0° |
H1 | C1 | H1A | H1B | 120.0° | 120.0° |
H5 | C5 | C6 | H6 | 0.3° | 0.0° |
H8 | C8 | C9 | H9 | 0.4° | 0.1° |
H14 | C14 | C15 | H15 | 60.0° | 59.9° |
H14 | C14 | C15 | H15A | 180.0° | 180.0° |
H14 | C14 | C15 | H15B | 60.0° | 60.0° |
H14A | C14 | C15 | H15 | 60.0° | 60.0° |
H14A | C14 | C15 | H15A | 60.0° | 60.0° |
H14A | C14 | C15 | H15B | 180.0° | 180.0° |
H15 | C15 | H15A | H15B | 120.0° | 120.0° |
H17 | C17 | C18 | H18 | 60.0° | 180.0° |
H17 | C17 | C18 | H18A | 180.0° | 60.0° |
H17 | C17 | C18 | H18B | 60.0° | 60.0° |
H17A | C17 | C18 | H18 | 60.0° | 60.0° |
H17A | C17 | C18 | H18A | 60.1° | 180.0° |
H17A | C17 | C18 | H18B | 180.0° | 59.9° |
H18 | C18 | H18A | H18B | 120.0° | 120.0° |