GS6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL | C1 | sing | 1.72Å | 1.74Å | |
C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
C1 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
C2 | C3 | sing | 1.41Å | 1.43Å | Aromatic |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
C3 | S2 | sing | 1.72Å | 1.69Å | Aromatic |
C4 | C5 | sing | 1.44Å | 1.43Å | Aromatic |
C4 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
C5 | C6 | doub | 1.37Å | 1.43Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C6 | S1 | sing | 1.77Å | 1.73Å | |
C6 | S2 | sing | 1.70Å | 1.73Å | Aromatic |
S1 | O2 | doub | 1.45Å | 1.42Å | |
S1 | O1 | doub | 1.45Å | 1.43Å | |
S1 | N1 | sing | 1.70Å | 1.63Å | |
N1 | C12 | sing | 1.47Å | 1.48Å | |
N1 | H1 | sing | 1.03Å | 1.02Å | |
C12 | C13 | sing | 1.52Å | 1.54Å | |
C12 | C15 | sing | 1.51Å | 1.53Å | |
C12 | H12 | sing | 1.09Å | 1.11Å | |
C13 | C14 | sing | 1.52Å | 1.54Å | |
C13 | H131 | sing | 1.09Å | 1.11Å | |
C13 | H132 | sing | 1.10Å | 1.11Å | |
C14 | N2 | sing | 1.44Å | 1.47Å | |
C14 | H141 | sing | 1.09Å | 1.11Å | |
C14 | H142 | sing | 1.09Å | 1.11Å | |
C15 | O3 | doub | 1.22Å | 1.22Å | |
C15 | N2 | sing | 1.39Å | 1.35Å | |
N2 | C16 | sing | 1.45Å | 1.49Å | |
C16 | C17 | sing | 1.51Å | 1.55Å | |
C16 | C18 | sing | 1.51Å | 1.52Å | |
C16 | H16 | sing | 1.09Å | 1.11Å | |
C17 | H171 | sing | 1.10Å | 1.11Å | |
C17 | H172 | sing | 1.10Å | 1.12Å | |
C17 | H173 | sing | 1.10Å | 1.12Å | |
C18 | O4 | doub | 1.23Å | 1.22Å | |
C18 | N3 | sing | 1.39Å | 1.37Å | |
N3 | C19 | sing | 1.46Å | 1.47Å | |
N3 | C23 | sing | 1.47Å | 1.49Å | |
C19 | C20 | sing | 1.52Å | 1.54Å | |
C19 | H191 | sing | 1.09Å | 1.11Å | |
C19 | H192 | sing | 1.10Å | 1.12Å | |
C20 | O5 | sing | 1.43Å | 1.43Å | |
C20 | H201 | sing | 1.09Å | 1.11Å | |
C20 | H202 | sing | 1.10Å | 1.11Å | |
O5 | C22 | sing | 1.43Å | 1.42Å | |
C22 | C23 | sing | 1.52Å | 1.53Å | |
C22 | H221 | sing | 1.10Å | 1.12Å | |
C22 | H222 | sing | 1.09Å | 1.12Å | |
C23 | H231 | sing | 1.10Å | 1.11Å | |
C23 | H232 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL | C1 | C2 | 119.3° | 119.6° |
CL | C1 | C10 | 120.0° | 119.8° |
C2 | C1 | C10 | 120.8° | 120.6° |
C1 | C2 | C3 | 120.5° | 118.9° |
C1 | C2 | H2 | 119.7° | 120.9° |
C1 | C10 | C9 | 119.1° | 120.3° |
C1 | C10 | H10 | 120.5° | 120.8° |
C3 | C2 | H2 | 119.7° | 120.2° |
C2 | C3 | C4 | 118.2° | 121.5° |
C2 | C3 | S2 | 127.6° | 127.1° |
C4 | C3 | S2 | 114.2° | 111.3° |
C3 | C4 | C5 | 113.1° | 111.2° |
C3 | C4 | C9 | 121.4° | 118.2° |
C3 | S2 | C6 | 89.4° | 92.2° |
C5 | C4 | C9 | 125.5° | 130.5° |
C4 | C5 | C6 | 107.5° | 112.6° |
C4 | C5 | H5 | 126.2° | 124.1° |
C4 | C9 | C10 | 120.0° | 120.4° |
C4 | C9 | H9 | 120.0° | 120.1° |
C6 | C5 | H5 | 126.3° | 123.3° |
C5 | C6 | S1 | 119.2° | 132.8° |
C5 | C6 | S2 | 115.8° | 112.6° |
C10 | C9 | H9 | 120.0° | 119.5° |
C9 | C10 | H10 | 120.4° | 118.9° |
S1 | C6 | S2 | 125.0° | 114.5° |
C6 | S1 | O2 | 106.7° | 108.0° |
C6 | S1 | O1 | 110.6° | 106.9° |
C6 | S1 | N1 | 111.0° | 101.8° |
O2 | S1 | O1 | 117.8° | 120.2° |
O2 | S1 | N1 | 108.6° | 109.3° |
O1 | S1 | N1 | 102.2° | 109.1° |
S1 | N1 | C12 | 124.6° | 120.1° |
S1 | N1 | H1 | 117.7° | 119.0° |
C12 | N1 | H1 | 117.7° | 115.9° |
N1 | C12 | C13 | 113.0° | 111.4° |
N1 | C12 | C15 | 118.2° | 106.8° |
N1 | C12 | H12 | 106.8° | 110.4° |
C13 | C12 | C15 | 104.6° | 104.1° |
C13 | C12 | H12 | 106.8° | 112.4° |
C12 | C13 | C14 | 105.7° | 104.3° |
C12 | C13 | H131 | 113.6° | 114.1° |
C12 | C13 | H132 | 113.6° | 109.1° |
C15 | C12 | H12 | 106.8° | 111.5° |
C12 | C15 | O3 | 125.4° | 124.8° |
C12 | C15 | N2 | 109.1° | 107.1° |
C14 | C13 | H131 | 113.6° | 112.4° |
C14 | C13 | H132 | 113.6° | 109.0° |
C13 | C14 | N2 | 105.6° | 103.4° |
C13 | C14 | H141 | 113.7° | 112.3° |
C13 | C14 | H142 | 113.7° | 112.0° |
H131 | C13 | H132 | 96.9° | 107.9° |
N2 | C14 | H141 | 113.6° | 110.6° |
N2 | C14 | H142 | 113.7° | 108.4° |
C14 | N2 | C15 | 113.4° | 112.9° |
C14 | N2 | C16 | 124.0° | 121.4° |
H141 | C14 | H142 | 96.8° | 110.0° |
O3 | C15 | N2 | 125.5° | 128.0° |
C15 | N2 | C16 | 122.6° | 125.3° |
N2 | C16 | C17 | 113.1° | 112.3° |
N2 | C16 | C18 | 111.9° | 104.4° |
N2 | C16 | H16 | 107.7° | 108.6° |
C17 | C16 | C18 | 108.6° | 110.8° |
C17 | C16 | H16 | 107.7° | 111.9° |
C16 | C17 | H171 | 113.1° | 111.8° |
C16 | C17 | H172 | 110.9° | 110.3° |
C16 | C17 | H173 | 110.9° | 111.1° |
C18 | C16 | H16 | 107.7° | 108.5° |
C16 | C18 | O4 | 117.7° | 119.4° |
C16 | C18 | N3 | 119.2° | 116.5° |
H171 | C17 | H172 | 110.9° | 107.5° |
H171 | C17 | H173 | 110.9° | 107.6° |
H172 | C17 | H173 | 99.4° | 108.4° |
O4 | C18 | N3 | 123.1° | 124.1° |
C18 | N3 | C19 | 117.6° | 120.0° |
C18 | N3 | C23 | 125.6° | 125.4° |
C19 | N3 | C23 | 116.8° | 114.3° |
N3 | C19 | C20 | 113.2° | 110.4° |
N3 | C19 | H191 | 110.8° | 111.2° |
N3 | C19 | H192 | 110.9° | 106.5° |
N3 | C23 | C22 | 114.8° | 110.2° |
N3 | C23 | H231 | 110.3° | 106.4° |
N3 | C23 | H232 | 110.3° | 111.3° |
C20 | C19 | H191 | 110.9° | 110.5° |
C20 | C19 | H192 | 110.8° | 110.1° |
C19 | C20 | O5 | 109.9° | 110.2° |
C19 | C20 | H201 | 112.1° | 110.1° |
C19 | C20 | H202 | 112.0° | 111.3° |
H191 | C19 | H192 | 99.5° | 108.1° |
O5 | C20 | H201 | 112.0° | 108.0° |
O5 | C20 | H202 | 112.1° | 109.3° |
C20 | O5 | C22 | 111.6° | 111.0° |
H201 | C20 | H202 | 98.4° | 107.9° |
O5 | C22 | C23 | 110.9° | 110.4° |
O5 | C22 | H221 | 111.7° | 109.2° |
O5 | C22 | H222 | 111.7° | 107.9° |
C23 | C22 | H221 | 111.7° | 111.3° |
C23 | C22 | H222 | 111.7° | 110.1° |
C22 | C23 | H231 | 110.3° | 110.2° |
C22 | C23 | H232 | 110.3° | 110.5° |
H221 | C22 | H222 | 98.7° | 107.9° |
H231 | C23 | H232 | 100.0° | 108.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL | C1 | C2 | C10 | 179.3° | 180.0° |
CL | C1 | C2 | C3 | 179.1° | 180.0° |
CL | C1 | C2 | H2 | 0.9° | 0.0° |
CL | C1 | C10 | C9 | 178.8° | 180.0° |
CL | C1 | C10 | H10 | 1.2° | 0.0° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 0.5° | 0.0° |
C1 | C2 | C3 | S2 | 179.3° | 180.0° |
C2 | C1 | C10 | C9 | 0.5° | 0.0° |
C2 | C1 | C10 | H10 | 179.5° | 180.0° |
C10 | C1 | C2 | C3 | 0.2° | 0.0° |
C10 | C1 | C2 | H2 | 179.8° | 179.9° |
C1 | C10 | C9 | C4 | 0.1° | 0.0° |
C1 | C10 | C9 | H10 | 180.0° | 180.0° |
C1 | C10 | C9 | H9 | 179.9° | 180.0° |
C2 | C3 | C4 | S2 | 179.0° | 180.0° |
C2 | C3 | C4 | C5 | 179.8° | 180.0° |
C2 | C3 | C4 | C9 | 0.9° | 0.0° |
C2 | C3 | S2 | C6 | 179.6° | 180.0° |
H2 | C2 | C3 | C4 | 179.5° | 179.9° |
H2 | C2 | C3 | S2 | 0.7° | 0.0° |
C3 | C4 | C5 | C9 | 178.8° | 180.0° |
C3 | C4 | C5 | C6 | 1.1° | 0.0° |
C3 | C4 | C5 | H5 | 178.8° | 179.9° |
C3 | C4 | C9 | C10 | 0.6° | 0.0° |
C3 | C4 | C9 | H9 | 179.3° | 180.0° |
C4 | C3 | S2 | C6 | 0.7° | 0.0° |
S2 | C3 | C4 | C5 | 1.2° | 0.0° |
S2 | C3 | C4 | C9 | 179.9° | 180.0° |
C3 | S2 | C6 | C5 | 0.0° | 0.1° |
C3 | S2 | C6 | S1 | 179.6° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C5 | C4 | C9 | C10 | 179.4° | 180.0° |
C5 | C4 | C9 | H9 | 0.6° | 0.0° |
C4 | C5 | C6 | S1 | 179.0° | 180.0° |
C4 | C5 | C6 | S2 | 0.6° | 0.1° |
C9 | C4 | C5 | C6 | 180.0° | 180.0° |
C9 | C4 | C5 | H5 | 0.0° | 0.1° |
C4 | C9 | C10 | H9 | 180.0° | 180.0° |
C4 | C9 | C10 | H10 | 179.9° | 180.0° |
C5 | C6 | S1 | S2 | 179.6° | 180.0° |
C5 | C6 | S1 | O2 | 17.8° | 5.0° |
C5 | C6 | S1 | O1 | 147.0° | 135.6° |
C5 | C6 | S1 | N1 | 100.4° | 110.0° |
H5 | C5 | C6 | S1 | 1.1° | 0.1° |
H5 | C5 | C6 | S2 | 179.3° | 180.0° |
H9 | C9 | C10 | H10 | 0.0° | 0.0° |
C6 | S1 | O2 | O1 | 124.9° | 122.9° |
C6 | S1 | O2 | N1 | 119.7° | 109.9° |
C6 | S1 | O1 | N1 | 118.2° | 109.4° |
C6 | S1 | N1 | C12 | 45.6° | 60.0° |
C6 | S1 | N1 | H1 | 134.4° | 93.9° |
S2 | C6 | S1 | O2 | 162.7° | 175.0° |
S2 | C6 | S1 | O1 | 33.5° | 44.4° |
S2 | C6 | S1 | N1 | 79.2° | 70.0° |
O2 | S1 | O1 | N1 | 118.9° | 127.3° |
O2 | S1 | N1 | C12 | 71.3° | 54.0° |
O2 | S1 | N1 | H1 | 108.7° | 152.1° |
O1 | S1 | N1 | C12 | 163.5° | 172.8° |
O1 | S1 | N1 | H1 | 16.5° | 18.9° |
S1 | N1 | C12 | H1 | 180.0° | 154.6° |
S1 | N1 | C12 | C13 | 122.9° | 125.6° |
S1 | N1 | C12 | C15 | 114.5° | 121.4° |
S1 | N1 | C12 | H12 | 5.7° | 0.0° |
N1 | C12 | C13 | C15 | 129.9° | 114.7° |
N1 | C12 | C13 | H12 | 117.2° | 124.5° |
N1 | C12 | C15 | H12 | 120.3° | 120.7° |
N1 | C12 | C13 | C14 | 141.4° | 88.0° |
N1 | C12 | C13 | H131 | 16.1° | 34.9° |
N1 | C12 | C13 | H132 | 93.4° | 155.6° |
N1 | C12 | C15 | O3 | 40.7° | 75.4° |
N1 | C12 | C15 | N2 | 139.7° | 102.3° |
H1 | N1 | C12 | C13 | 57.1° | 79.8° |
H1 | N1 | C12 | C15 | 65.5° | 33.2° |
H1 | N1 | C12 | H12 | 174.2° | 154.6° |
C13 | C12 | C15 | H12 | 113.0° | 121.4° |
C12 | C13 | C14 | H131 | 125.3° | 124.1° |
C12 | C13 | C14 | H132 | 125.2° | 116.4° |
C12 | C13 | H131 | H132 | 119.5° | 121.4° |
C12 | C13 | C14 | N2 | 6.6° | 27.8° |
C12 | C13 | C14 | H141 | 131.9° | 147.0° |
C12 | C13 | C14 | H142 | 118.6° | 88.7° |
C13 | C12 | C15 | O3 | 167.4° | 166.7° |
C13 | C12 | C15 | N2 | 12.9° | 15.6° |
C15 | C12 | C13 | C14 | 11.5° | 26.7° |
C15 | C12 | C13 | H131 | 113.8° | 149.6° |
C15 | C12 | C13 | H132 | 136.8° | 89.7° |
C12 | C15 | N2 | C14 | 9.3° | 2.4° |
C12 | C15 | O3 | N2 | 179.6° | 177.2° |
C12 | C15 | N2 | C16 | 170.5° | 175.1° |
H12 | C12 | C13 | C14 | 101.5° | 147.5° |
H12 | C12 | C13 | H131 | 133.3° | 89.6° |
H12 | C12 | C13 | H132 | 23.8° | 31.2° |
H12 | C12 | C15 | O3 | 79.6° | 45.3° |
H12 | C12 | C15 | N2 | 100.0° | 137.0° |
C14 | C13 | H131 | H132 | 119.6° | 120.2° |
C13 | C14 | N2 | H141 | 125.3° | 120.4° |
C13 | C14 | N2 | H142 | 125.3° | 119.0° |
C13 | C14 | H141 | H142 | 119.6° | 125.4° |
C13 | C14 | N2 | C15 | 1.6° | 19.3° |
C13 | C14 | N2 | C16 | 178.2° | 167.6° |
H131 | C13 | C14 | N2 | 118.6° | 151.9° |
H131 | C13 | C14 | H141 | 6.6° | 88.9° |
H131 | C13 | C14 | H142 | 116.1° | 35.4° |
H132 | C13 | C14 | N2 | 131.9° | 88.5° |
H132 | C13 | C14 | H141 | 102.9° | 30.6° |
H132 | C13 | C14 | H142 | 6.6° | 155.0° |
N2 | C14 | H141 | H142 | 119.6° | 119.7° |
C14 | N2 | C15 | O3 | 171.1° | 175.2° |
C14 | N2 | C15 | C16 | 179.7° | 172.7° |
C14 | N2 | C16 | C17 | 44.5° | 63.6° |
C14 | N2 | C16 | C18 | 78.5° | 56.6° |
C14 | N2 | C16 | H16 | 163.4° | 172.1° |
H141 | C14 | N2 | C15 | 123.7° | 139.7° |
H141 | C14 | N2 | C16 | 56.6° | 47.3° |
H142 | C14 | N2 | C15 | 126.9° | 99.7° |
H142 | C14 | N2 | C16 | 52.9° | 73.4° |
O3 | C15 | N2 | C16 | 9.2° | 2.5° |
C15 | N2 | C16 | C17 | 135.2° | 124.3° |
C15 | N2 | C16 | C18 | 101.8° | 115.6° |
C15 | N2 | C16 | H16 | 16.3° | 0.0° |
N2 | C16 | C17 | C18 | 124.8° | 116.3° |
N2 | C16 | C17 | H16 | 118.9° | 122.5° |
N2 | C16 | C18 | H16 | 118.2° | 115.7° |
N2 | C16 | C17 | H171 | 180.0° | 115.9° |
N2 | C16 | C17 | H172 | 54.7° | 124.6° |
N2 | C16 | C17 | H173 | 54.7° | 4.4° |
N2 | C16 | C18 | O4 | 17.6° | 94.3° |
N2 | C16 | C18 | N3 | 161.9° | 85.6° |
C17 | C16 | C18 | H16 | 116.3° | 123.2° |
C16 | C17 | H171 | H172 | 125.3° | 121.2° |
C16 | C17 | H171 | H173 | 125.2° | 122.3° |
C16 | C17 | H172 | H173 | 116.8° | 121.8° |
C17 | C16 | C18 | O4 | 107.9° | 26.9° |
C17 | C16 | C18 | N3 | 72.6° | 153.3° |
C18 | C16 | C17 | H171 | 55.2° | 0.5° |
C18 | C16 | C17 | H172 | 70.1° | 119.1° |
C18 | C16 | C17 | H173 | 179.5° | 120.7° |
C16 | C18 | O4 | N3 | 179.5° | 179.8° |
C16 | C18 | N3 | C19 | 177.2° | 179.8° |
C16 | C18 | N3 | C23 | 2.0° | 6.3° |
H16 | C16 | C17 | H171 | 61.1° | 121.7° |
H16 | C16 | C17 | H172 | 173.6° | 2.1° |
H16 | C16 | C17 | H173 | 64.1° | 118.1° |
H16 | C16 | C18 | O4 | 135.8° | 150.0° |
H16 | C16 | C18 | N3 | 43.7° | 30.1° |
H171 | C17 | H172 | H173 | 116.8° | 116.0° |
O4 | C18 | N3 | C19 | 3.3° | 0.0° |
O4 | C18 | N3 | C23 | 177.5° | 173.8° |
C18 | N3 | C19 | C23 | 179.3° | 174.5° |
C18 | N3 | C19 | C20 | 145.9° | 135.1° |
C18 | N3 | C19 | H191 | 20.7° | 12.1° |
C18 | N3 | C19 | H192 | 88.8° | 105.4° |
C18 | N3 | C23 | C22 | 149.0° | 135.7° |
C18 | N3 | C23 | H231 | 85.7° | 104.8° |
C18 | N3 | C23 | H232 | 23.7° | 12.8° |
N3 | C19 | C20 | H191 | 125.3° | 123.4° |
N3 | C19 | C20 | H192 | 125.3° | 117.3° |
N3 | C19 | H191 | H192 | 116.7° | 116.5° |
N3 | C19 | C20 | O5 | 50.2° | 54.8° |
N3 | C19 | C20 | H201 | 75.1° | 173.8° |
N3 | C19 | C20 | H202 | 175.5° | 66.6° |
C19 | N3 | C23 | C22 | 31.8° | 50.1° |
C19 | N3 | C23 | H231 | 93.5° | 69.4° |
C19 | N3 | C23 | H232 | 157.1° | 173.1° |
C23 | N3 | C19 | C20 | 34.8° | 50.4° |
C23 | N3 | C19 | H191 | 160.1° | 173.4° |
C23 | N3 | C19 | H192 | 90.5° | 69.1° |
N3 | C23 | C22 | O5 | 43.7° | 54.4° |
N3 | C23 | C22 | H231 | 125.3° | 117.2° |
N3 | C23 | C22 | H232 | 125.3° | 123.4° |
N3 | C23 | C22 | H221 | 169.0° | 67.1° |
N3 | C23 | C22 | H222 | 81.6° | 173.3° |
N3 | C23 | H231 | H232 | 116.1° | 119.7° |
C20 | C19 | H191 | H192 | 116.7° | 120.6° |
C19 | C20 | O5 | H201 | 125.3° | 120.3° |
C19 | C20 | O5 | H202 | 125.2° | 122.6° |
C19 | C20 | H201 | H202 | 117.9° | 121.7° |
C19 | C20 | O5 | C22 | 65.1° | 61.7° |
H191 | C19 | C20 | O5 | 175.4° | 178.1° |
H191 | C19 | C20 | H201 | 50.2° | 62.8° |
H191 | C19 | C20 | H202 | 59.3° | 56.7° |
H192 | C19 | C20 | O5 | 75.1° | 62.5° |
H192 | C19 | C20 | H201 | 159.6° | 56.5° |
H192 | C19 | C20 | H202 | 50.2° | 176.1° |
O5 | C20 | H201 | H202 | 118.0° | 117.9° |
C20 | O5 | C22 | C23 | 61.6° | 61.6° |
C20 | O5 | C22 | H221 | 173.1° | 61.2° |
C20 | O5 | C22 | H222 | 63.6° | 178.1° |
H201 | C20 | O5 | C22 | 60.2° | 178.0° |
H202 | C20 | O5 | C22 | 169.7° | 61.0° |
O5 | C22 | C23 | H221 | 125.3° | 121.5° |
O5 | C22 | C23 | H222 | 125.2° | 119.0° |
O5 | C22 | H221 | H222 | 117.6° | 117.0° |
O5 | C22 | C23 | H231 | 81.6° | 62.8° |
O5 | C22 | C23 | H232 | 169.0° | 177.8° |
C23 | C22 | H221 | H222 | 117.6° | 120.9° |
C22 | C23 | H231 | H232 | 116.1° | 120.8° |
H221 | C22 | C23 | H231 | 43.7° | 175.7° |
H221 | C22 | C23 | H232 | 65.8° | 56.3° |
H222 | C22 | C23 | H231 | 153.2° | 56.2° |
H222 | C22 | C23 | H232 | 43.7° | 63.2° |