HS1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C11 | sing | 1.46Å | 1.47Å | |
N1 | C8 | sing | 1.46Å | 1.49Å | |
N1 | S1 | sing | 1.66Å | 1.63Å | |
C2 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
N2 | C9 | sing | 1.35Å | 1.33Å | |
N2 | O5 | doub | 1.22Å | 1.40Å | |
C4 | O3 | sing | 1.36Å | 1.38Å | |
C4 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
C5 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
C6 | C8 | sing | 1.53Å | 1.53Å | |
C6 | O6 | sing | 1.43Å | 1.42Å | |
C6 | C12 | sing | 1.53Å | 1.52Å | |
O1 | S1 | doub | 1.42Å | 1.44Å | |
O2 | S1 | doub | 1.42Å | 1.44Å | |
O3 | C10 | sing | 1.43Å | 1.43Å | |
O4 | C12 | sing | 1.43Å | 1.43Å | |
O7 | C9 | doub | 1.21Å | 1.23Å | |
C9 | C11 | sing | 1.51Å | 1.52Å | |
S1 | C3 | sing | 1.76Å | 1.61Å | |
C3 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H10A | sing | 1.09Å | 1.10Å | |
C10 | H10B | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | N1 | C8 | 119.3° | 120.0° |
C11 | N1 | S1 | 116.0° | 120.0° |
N1 | C11 | C9 | 98.1° | 109.5° |
N1 | C11 | H11 | 113.4° | 109.5° |
N1 | C11 | H11A | 115.7° | 109.5° |
C8 | N1 | S1 | 116.1° | 120.0° |
N1 | C8 | C6 | 121.9° | 109.5° |
N1 | C8 | H8 | 105.5° | 109.5° |
N1 | C8 | H8A | 102.6° | 109.5° |
N1 | S1 | O1 | 113.1° | 106.4° |
N1 | S1 | O2 | 110.9° | 106.4° |
N1 | S1 | C3 | 107.3° | 107.2° |
C4 | C2 | C1 | 119.5° | 120.0° |
C2 | C4 | O3 | 122.1° | 120.1° |
C2 | C4 | C7 | 119.4° | 119.9° |
C4 | C2 | H2 | 120.2° | 120.0° |
C2 | C1 | C3 | 121.3° | 120.0° |
C1 | C2 | H2 | 120.3° | 120.0° |
C2 | C1 | H1 | 119.4° | 120.0° |
C9 | N2 | O5 | 118.1° | 120.0° |
N2 | C9 | O7 | 121.1° | 119.9° |
N2 | C9 | C11 | 118.1° | 120.0° |
O3 | C4 | C7 | 118.5° | 120.0° |
C4 | O3 | C10 | 122.4° | 117.0° |
C4 | C7 | C5 | 121.0° | 119.9° |
C4 | C7 | H7 | 119.5° | 120.0° |
C3 | C5 | C7 | 120.0° | 120.1° |
C5 | C3 | S1 | 120.4° | 119.9° |
C5 | C3 | C1 | 118.8° | 120.1° |
C3 | C5 | H5 | 120.0° | 120.0° |
C7 | C5 | H5 | 120.0° | 119.9° |
C5 | C7 | H7 | 119.5° | 120.1° |
C8 | C6 | O6 | 111.4° | 109.4° |
C8 | C6 | C12 | 110.0° | 109.5° |
C8 | C6 | H6 | 108.2° | 109.5° |
C6 | C8 | H8 | 105.5° | 109.5° |
C6 | C8 | H8A | 102.6° | 109.5° |
O6 | C6 | C12 | 110.4° | 109.5° |
O6 | C6 | H6 | 107.7° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
C6 | C12 | O4 | 107.9° | 109.4° |
C12 | C6 | H6 | 109.2° | 109.5° |
C6 | C12 | H12 | 110.0° | 109.5° |
C6 | C12 | H12A | 110.4° | 109.5° |
O1 | S1 | O2 | 110.3° | 123.2° |
O1 | S1 | C3 | 106.0° | 106.4° |
O2 | S1 | C3 | 109.0° | 106.4° |
O3 | C10 | H10 | 109.5° | 109.5° |
O3 | C10 | H10A | 109.5° | 109.5° |
O3 | C10 | H10B | 109.5° | 109.4° |
C12 | O4 | HO4 | 109.5° | 114.0° |
O4 | C12 | H12 | 110.0° | 109.5° |
O4 | C12 | H12A | 110.4° | 109.5° |
O7 | C9 | C11 | 120.8° | 120.0° |
C9 | C11 | H11 | 113.5° | 109.5° |
C9 | C11 | H11A | 115.7° | 109.4° |
S1 | C3 | C1 | 120.7° | 119.9° |
C3 | C1 | H1 | 119.4° | 120.0° |
H11 | C11 | H11A | 101.1° | 109.4° |
H8 | C8 | H8A | 119.9° | 109.4° |
H12 | C12 | H12A | 108.2° | 109.5° |
H10 | C10 | H10A | 109.5° | 109.5° |
H10 | C10 | H10B | 109.5° | 109.5° |
H10A | C10 | H10B | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | N1 | C8 | S1 | 146.6° | 179.7° |
N1 | C11 | C9 | N2 | 131.3° | 180.0° |
C11 | N1 | C8 | C6 | 49.5° | 85.0° |
C11 | N1 | S1 | O1 | 136.2° | 156.5° |
C11 | N1 | S1 | O2 | 11.7° | 23.6° |
N1 | C11 | C9 | O7 | 47.0° | 0.0° |
N1 | C11 | C9 | H11 | 120.0° | 120.0° |
N1 | C11 | C9 | H11A | 123.8° | 120.0° |
C11 | N1 | S1 | C3 | 107.3° | 90.0° |
N1 | C11 | H11 | H11A | 124.6° | 120.0° |
C11 | N1 | C8 | H8 | 70.5° | 155.0° |
C11 | N1 | C8 | H8A | 163.3° | 35.0° |
N1 | C8 | C6 | H8 | 120.0° | 120.0° |
N1 | C8 | C6 | H8A | 113.7° | 120.1° |
N1 | C8 | C6 | O6 | 51.9° | 60.0° |
N1 | C8 | C6 | C12 | 70.8° | 180.0° |
C8 | N1 | S1 | O1 | 11.5° | 23.3° |
C8 | N1 | S1 | O2 | 136.0° | 156.2° |
C8 | N1 | C11 | C9 | 111.4° | 85.0° |
C8 | N1 | S1 | C3 | 105.0° | 90.3° |
N1 | C8 | C6 | H6 | 170.1° | 60.0° |
C8 | N1 | C11 | H11 | 8.7° | 155.0° |
C8 | N1 | C11 | H11A | 124.8° | 35.0° |
N1 | C8 | H8 | H8A | 114.9° | 120.0° |
N1 | S1 | C3 | C5 | 96.2° | 90.0° |
S1 | N1 | C8 | C6 | 97.0° | 94.7° |
N1 | S1 | O1 | O2 | 124.8° | 122.9° |
N1 | S1 | O1 | C3 | 117.3° | 114.1° |
N1 | S1 | O2 | C3 | 117.9° | 114.1° |
S1 | N1 | C11 | C9 | 102.0° | 95.3° |
N1 | S1 | C3 | C1 | 86.4° | 90.0° |
S1 | N1 | C11 | H11 | 137.9° | 24.8° |
S1 | N1 | C11 | H11A | 21.7° | 144.8° |
S1 | N1 | C8 | H8 | 143.0° | 25.3° |
S1 | N1 | C8 | H8A | 16.7° | 145.2° |
C4 | C2 | C1 | H2 | 180.0° | 179.8° |
C2 | C4 | O3 | C7 | 179.1° | 180.0° |
C2 | C4 | C7 | C5 | 0.1° | 0.0° |
C2 | C4 | O3 | C10 | 21.7° | 180.0° |
C4 | C2 | C1 | C3 | 0.2° | 0.1° |
C2 | C4 | C7 | H7 | 179.9° | 180.0° |
C4 | C2 | C1 | H1 | 179.8° | 180.0° |
C1 | C2 | C4 | O3 | 179.3° | 180.0° |
C1 | C2 | C4 | C7 | 0.1° | 0.0° |
C2 | C1 | C3 | C5 | 0.7° | 0.1° |
C2 | C1 | C3 | S1 | 178.0° | 179.9° |
C2 | C1 | C3 | H1 | 180.0° | 179.9° |
N2 | C9 | O7 | C11 | 178.2° | 180.0° |
N2 | C9 | C11 | H11 | 108.7° | 60.0° |
N2 | C9 | C11 | H11A | 7.5° | 60.0° |
O5 | N2 | C9 | O7 | 2.0° | 0.0° |
O5 | N2 | C9 | C11 | 179.8° | 180.0° |
O3 | C4 | C7 | C5 | 179.2° | 180.0° |
O3 | C4 | C2 | H2 | 0.7° | 0.2° |
O3 | C4 | C7 | H7 | 0.8° | 0.0° |
C4 | O3 | C10 | H10 | 149.5° | 60.0° |
C4 | O3 | C10 | H10A | 29.5° | 60.0° |
C4 | O3 | C10 | H10B | 90.5° | 180.0° |
C4 | C7 | C5 | C3 | 0.3° | 0.0° |
C4 | C7 | C5 | H7 | 180.0° | 180.0° |
C7 | C4 | O3 | C10 | 157.4° | 0.0° |
C7 | C4 | C2 | H2 | 179.9° | 179.8° |
C4 | C7 | C5 | H5 | 179.6° | 180.0° |
C3 | C5 | C7 | H5 | 180.0° | 180.0° |
C5 | C3 | S1 | O1 | 142.7° | 23.5° |
C5 | C3 | S1 | O2 | 24.0° | 156.5° |
C5 | C3 | S1 | C1 | 177.3° | 180.0° |
C3 | C5 | C7 | H7 | 179.7° | 180.0° |
C5 | C3 | C1 | H1 | 179.4° | 180.0° |
C7 | C5 | C3 | S1 | 178.1° | 180.0° |
C7 | C5 | C3 | C1 | 0.7° | 0.0° |
C8 | C6 | O6 | C12 | 122.5° | 120.0° |
C8 | C6 | O6 | H6 | 118.4° | 120.0° |
C8 | C6 | C12 | H6 | 118.5° | 120.0° |
C8 | C6 | C12 | O4 | 62.4° | 175.0° |
C6 | C8 | H8 | H8A | 114.8° | 120.0° |
C8 | C6 | O6 | HO6 | 150.5° | 60.0° |
C8 | C6 | C12 | H12 | 57.6° | 55.0° |
C8 | C6 | C12 | H12A | 177.0° | 65.0° |
O6 | C6 | C12 | H6 | 118.2° | 120.0° |
O6 | C6 | C12 | O4 | 174.3° | 65.0° |
O6 | C6 | C8 | H8 | 68.0° | 180.0° |
O6 | C6 | C8 | H8A | 165.7° | 60.0° |
O6 | C6 | C12 | H12 | 65.7° | 175.0° |
O6 | C6 | C12 | H12A | 53.7° | 54.9° |
C6 | C12 | O4 | H12 | 120.0° | 120.0° |
C6 | C12 | O4 | H12A | 120.7° | 120.0° |
C6 | C12 | O4 | HO4 | 92.4° | 180.0° |
C12 | C6 | C8 | H8 | 169.2° | 60.0° |
C12 | C6 | C8 | H8A | 43.0° | 59.9° |
C12 | C6 | O6 | HO6 | 87.0° | 60.0° |
C6 | C12 | H12 | H12A | 120.7° | 120.0° |
O1 | S1 | O2 | C3 | 116.0° | 123.0° |
O1 | S1 | C3 | C1 | 34.7° | 156.5° |
O2 | S1 | C3 | C1 | 153.3° | 23.5° |
O3 | C10 | H10 | H10A | 120.0° | 120.0° |
O3 | C10 | H10 | H10B | 120.0° | 120.0° |
O3 | C10 | H10A | H10B | 120.0° | 120.0° |
O4 | C12 | C6 | H6 | 56.1° | 55.0° |
O4 | C12 | H12 | H12A | 120.6° | 120.0° |
O7 | C9 | C11 | H11 | 73.0° | 120.1° |
O7 | C9 | C11 | H11A | 170.7° | 120.0° |
C9 | C11 | H11 | H11A | 124.6° | 119.9° |
S1 | C3 | C5 | H5 | 1.9° | 0.0° |
S1 | C3 | C1 | H1 | 2.0° | 0.0° |
C3 | C1 | C2 | H2 | 179.8° | 179.7° |
C1 | C3 | C5 | H5 | 179.3° | 180.0° |
H2 | C2 | C1 | H1 | 0.2° | 0.2° |
H5 | C5 | C7 | H7 | 0.4° | 0.0° |
H6 | C6 | C8 | H8 | 50.1° | 60.0° |
H6 | C6 | C8 | H8A | 76.2° | 180.0° |
H6 | C6 | O6 | HO6 | 32.1° | 180.0° |
H6 | C6 | C12 | H12 | 176.1° | 65.0° |
H6 | C6 | C12 | H12A | 64.5° | 175.0° |
HO4 | O4 | C12 | H12 | 27.5° | 60.0° |
HO4 | O4 | C12 | H12A | 146.9° | 60.0° |
H10 | C10 | H10A | H10B | 120.0° | 120.0° |