GSX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL1 | C1 | sing | 1.71Å | 1.73Å | |
C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | S6 | sing | 1.71Å | 1.71Å | Aromatic |
C2 | C3 | sing | 1.43Å | 1.42Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C9 | sing | 1.42Å | 1.48Å | Aromatic |
C4 | S6 | sing | 1.71Å | 1.71Å | Aromatic |
C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C9 | S3 | sing | 1.71Å | 1.71Å | Aromatic |
C8 | C7 | sing | 1.42Å | 1.40Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C7 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.10Å | |
C6 | S1 | sing | 1.77Å | 1.79Å | |
C6 | S3 | sing | 1.71Å | 1.73Å | Aromatic |
S1 | O2 | doub | 1.45Å | 1.44Å | |
S1 | O1 | doub | 1.45Å | 1.44Å | |
S1 | N1 | sing | 1.70Å | 1.61Å | |
N1 | C12 | sing | 1.47Å | 1.46Å | |
N1 | H1 | sing | 1.03Å | 1.02Å | |
C12 | C13 | sing | 1.52Å | 1.53Å | |
C12 | C15 | sing | 1.51Å | 1.52Å | |
C12 | H12 | sing | 1.09Å | 1.11Å | |
C13 | C14 | sing | 1.52Å | 1.53Å | |
C13 | H131 | sing | 1.09Å | 1.12Å | |
C13 | H132 | sing | 1.10Å | 1.12Å | |
C14 | N2 | sing | 1.44Å | 1.46Å | |
C14 | H141 | sing | 1.09Å | 1.12Å | |
C14 | H142 | sing | 1.09Å | 1.12Å | |
C15 | O3 | doub | 1.22Å | 1.22Å | |
C15 | N2 | sing | 1.39Å | 1.36Å | |
N2 | C16 | sing | 1.45Å | 1.50Å | |
C16 | C17 | sing | 1.51Å | 1.55Å | |
C16 | C18 | sing | 1.51Å | 1.54Å | |
C16 | H16 | sing | 1.09Å | 1.11Å | |
C17 | H171 | sing | 1.10Å | 1.12Å | |
C17 | H172 | sing | 1.10Å | 1.11Å | |
C17 | H173 | sing | 1.10Å | 1.11Å | |
C18 | O4 | doub | 1.23Å | 1.23Å | |
C18 | N3 | sing | 1.39Å | 1.39Å | |
N3 | C19 | sing | 1.47Å | 1.48Å | |
N3 | C23 | sing | 1.46Å | 1.49Å | |
C19 | C20 | sing | 1.52Å | 1.53Å | |
C19 | H191 | sing | 1.10Å | 1.12Å | |
C19 | H192 | sing | 1.09Å | 1.11Å | |
C20 | O5 | sing | 1.43Å | 1.41Å | |
C20 | H201 | sing | 1.10Å | 1.11Å | |
C20 | H202 | sing | 1.09Å | 1.12Å | |
O5 | C22 | sing | 1.43Å | 1.40Å | |
C22 | C23 | sing | 1.52Å | 1.53Å | |
C22 | H221 | sing | 1.09Å | 1.11Å | |
C22 | H222 | sing | 1.10Å | 1.11Å | |
C23 | H231 | sing | 1.09Å | 1.11Å | |
C23 | H232 | sing | 1.10Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C1 | C2 | 125.9° | 127.8° |
CL1 | C1 | S6 | 122.5° | 120.1° |
C2 | C1 | S6 | 111.6° | 112.0° |
C1 | C2 | C3 | 111.8° | 112.0° |
C1 | C2 | H2 | 123.7° | 123.7° |
C1 | S6 | C4 | 92.7° | 91.8° |
C3 | C2 | H2 | 124.5° | 124.2° |
C2 | C3 | C4 | 112.7° | 112.0° |
C2 | C3 | H3 | 124.1° | 124.0° |
C4 | C3 | H3 | 123.3° | 123.9° |
C3 | C4 | C9 | 127.7° | 127.2° |
C3 | C4 | S6 | 111.2° | 112.1° |
C9 | C4 | S6 | 121.0° | 120.7° |
C4 | C9 | C8 | 125.7° | 127.2° |
C4 | C9 | S3 | 123.8° | 120.7° |
C8 | C9 | S3 | 110.2° | 112.1° |
C9 | C8 | C7 | 113.3° | 112.0° |
C9 | C8 | H8 | 123.4° | 123.9° |
C9 | S3 | C6 | 93.5° | 91.5° |
C7 | C8 | H8 | 123.4° | 124.1° |
C8 | C7 | C6 | 112.9° | 111.8° |
C8 | C7 | H7 | 123.7° | 124.5° |
C6 | C7 | H7 | 123.4° | 123.7° |
C7 | C6 | S1 | 126.8° | 132.9° |
C7 | C6 | S3 | 110.1° | 112.6° |
S1 | C6 | S3 | 123.1° | 114.4° |
C6 | S1 | O2 | 102.7° | 108.0° |
C6 | S1 | O1 | 112.2° | 106.9° |
C6 | S1 | N1 | 103.5° | 101.8° |
O2 | S1 | O1 | 119.7° | 120.2° |
O2 | S1 | N1 | 111.7° | 109.3° |
O1 | S1 | N1 | 106.0° | 109.1° |
S1 | N1 | C12 | 117.3° | 120.1° |
S1 | N1 | H1 | 109.4° | 119.0° |
C12 | N1 | H1 | 109.4° | 115.9° |
N1 | C12 | C13 | 114.1° | 111.4° |
N1 | C12 | C15 | 111.7° | 106.8° |
N1 | C12 | H12 | 102.6° | 110.4° |
C13 | C12 | C15 | 102.0° | 104.1° |
C13 | C12 | H12 | 112.2° | 112.4° |
C12 | C13 | C14 | 105.0° | 104.3° |
C12 | C13 | H131 | 113.9° | 114.1° |
C12 | C13 | H132 | 113.9° | 109.1° |
C15 | C12 | H12 | 114.6° | 111.5° |
C12 | C15 | O3 | 123.4° | 124.8° |
C12 | C15 | N2 | 110.0° | 107.1° |
C14 | C13 | H131 | 113.9° | 112.4° |
C14 | C13 | H132 | 113.9° | 109.0° |
C13 | C14 | N2 | 103.7° | 103.4° |
C13 | C14 | H141 | 114.4° | 112.3° |
C13 | C14 | H142 | 114.4° | 112.0° |
H131 | C13 | H132 | 96.6° | 107.9° |
N2 | C14 | H141 | 114.4° | 110.6° |
N2 | C14 | H142 | 114.4° | 108.4° |
C14 | N2 | C15 | 111.9° | 112.9° |
C14 | N2 | C16 | 124.4° | 121.4° |
H141 | C14 | H142 | 96.1° | 110.0° |
O3 | C15 | N2 | 126.5° | 128.0° |
C15 | N2 | C16 | 123.7° | 125.3° |
N2 | C16 | C17 | 115.6° | 112.3° |
N2 | C16 | C18 | 112.6° | 104.4° |
N2 | C16 | H16 | 102.6° | 108.7° |
C17 | C16 | C18 | 109.3° | 110.7° |
C17 | C16 | H16 | 106.5° | 111.9° |
C16 | C17 | H171 | 110.0° | 111.9° |
C16 | C17 | H172 | 110.0° | 110.3° |
C16 | C17 | H173 | 115.6° | 111.1° |
C18 | C16 | H16 | 109.8° | 108.5° |
C16 | C18 | O4 | 117.3° | 119.4° |
C16 | C18 | N3 | 120.0° | 116.5° |
H171 | C17 | H172 | 100.2° | 107.6° |
H171 | C17 | H173 | 110.0° | 107.5° |
H172 | C17 | H173 | 110.0° | 108.3° |
O4 | C18 | N3 | 122.6° | 124.1° |
C18 | N3 | C19 | 116.8° | 125.4° |
C18 | N3 | C23 | 124.9° | 120.0° |
C19 | N3 | C23 | 118.3° | 114.3° |
N3 | C19 | C20 | 115.6° | 110.2° |
N3 | C19 | H191 | 110.0° | 106.4° |
N3 | C19 | H192 | 110.0° | 111.3° |
N3 | C23 | C22 | 114.2° | 110.4° |
N3 | C23 | H231 | 110.5° | 111.2° |
N3 | C23 | H232 | 110.5° | 106.4° |
C20 | C19 | H191 | 110.0° | 110.2° |
C20 | C19 | H192 | 110.0° | 110.4° |
C19 | C20 | O5 | 111.9° | 110.4° |
C19 | C20 | H201 | 111.3° | 111.4° |
C19 | C20 | H202 | 111.3° | 110.1° |
H191 | C19 | H192 | 100.2° | 108.1° |
O5 | C20 | H201 | 111.3° | 109.2° |
O5 | C20 | H202 | 111.3° | 107.9° |
C20 | O5 | C22 | 113.8° | 111.0° |
H201 | C20 | H202 | 99.0° | 107.8° |
O5 | C22 | C23 | 109.1° | 110.2° |
O5 | C22 | H221 | 112.4° | 107.9° |
O5 | C22 | H222 | 112.4° | 109.2° |
C23 | C22 | H221 | 112.3° | 110.1° |
C23 | C22 | H222 | 112.3° | 111.4° |
C22 | C23 | H231 | 110.5° | 110.4° |
C22 | C23 | H232 | 110.5° | 110.1° |
H221 | C22 | H222 | 98.1° | 107.9° |
H231 | C23 | H232 | 99.8° | 108.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C1 | C2 | S6 | 178.6° | 180.0° |
CL1 | C1 | C2 | C3 | 177.8° | 180.0° |
CL1 | C1 | C2 | H2 | 2.3° | 0.1° |
CL1 | C1 | S6 | C4 | 178.7° | 180.0° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 1.5° | 0.1° |
C1 | C2 | C3 | H3 | 178.5° | 180.0° |
C2 | C1 | S6 | C4 | 0.1° | 0.0° |
S6 | C1 | C2 | C3 | 0.8° | 0.1° |
S6 | C1 | C2 | H2 | 179.2° | 179.9° |
C1 | S6 | C4 | C3 | 0.9° | 0.0° |
C1 | S6 | C4 | C9 | 176.8° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C9 | 177.1° | 180.0° |
C2 | C3 | C4 | S6 | 1.6° | 0.1° |
H2 | C2 | C3 | C4 | 178.4° | 180.0° |
H2 | C2 | C3 | H3 | 1.6° | 0.1° |
C3 | C4 | C9 | S6 | 175.1° | 179.9° |
C3 | C4 | C9 | C8 | 172.3° | 150.0° |
C3 | C4 | C9 | S3 | 15.0° | 29.9° |
H3 | C3 | C4 | C9 | 2.9° | 0.0° |
H3 | C3 | C4 | S6 | 178.4° | 180.0° |
C4 | C9 | C8 | S3 | 173.6° | 179.9° |
C4 | C9 | C8 | C7 | 176.8° | 179.9° |
C4 | C9 | C8 | H8 | 3.2° | 0.1° |
C4 | C9 | S3 | C6 | 176.2° | 179.9° |
S6 | C4 | C9 | C8 | 12.6° | 30.1° |
S6 | C4 | C9 | S3 | 160.1° | 150.1° |
C9 | C8 | C7 | H8 | 180.0° | 180.0° |
C9 | C8 | C7 | C6 | 2.4° | 0.0° |
C9 | C8 | C7 | H7 | 177.7° | 180.0° |
C8 | C9 | S3 | C6 | 2.5° | 0.0° |
S3 | C9 | C8 | C7 | 3.2° | 0.0° |
S3 | C9 | C8 | H8 | 176.8° | 180.0° |
C9 | S3 | C6 | C7 | 1.2° | 0.0° |
C9 | S3 | C6 | S1 | 179.1° | 180.0° |
C8 | C7 | C6 | H7 | 180.0° | 180.0° |
C8 | C7 | C6 | S1 | 179.3° | 180.0° |
C8 | C7 | C6 | S3 | 0.5° | 0.0° |
H8 | C8 | C7 | C6 | 177.6° | 180.0° |
H8 | C8 | C7 | H7 | 2.3° | 0.0° |
C7 | C6 | S1 | S3 | 179.7° | 180.0° |
C7 | C6 | S1 | O2 | 163.9° | 5.0° |
C7 | C6 | S1 | O1 | 34.1° | 135.6° |
C7 | C6 | S1 | N1 | 79.7° | 110.0° |
H7 | C7 | C6 | S1 | 0.7° | 0.0° |
H7 | C7 | C6 | S3 | 179.6° | 180.0° |
C6 | S1 | O2 | O1 | 125.1° | 122.9° |
C6 | S1 | O2 | N1 | 110.3° | 109.9° |
C6 | S1 | O1 | N1 | 112.2° | 109.4° |
C6 | S1 | N1 | C12 | 70.6° | 60.0° |
C6 | S1 | N1 | H1 | 54.7° | 93.9° |
S3 | C6 | S1 | O2 | 16.4° | 175.0° |
S3 | C6 | S1 | O1 | 146.2° | 44.4° |
S3 | C6 | S1 | N1 | 100.0° | 70.0° |
O2 | S1 | O1 | N1 | 127.3° | 127.3° |
O2 | S1 | N1 | C12 | 39.2° | 54.0° |
O2 | S1 | N1 | H1 | 164.5° | 152.1° |
O1 | S1 | N1 | C12 | 171.2° | 172.8° |
O1 | S1 | N1 | H1 | 63.6° | 18.9° |
S1 | N1 | C12 | H1 | 125.3° | 154.6° |
S1 | N1 | C12 | C13 | 116.3° | 125.6° |
S1 | N1 | C12 | C15 | 128.6° | 121.4° |
S1 | N1 | C12 | H12 | 5.4° | 0.0° |
N1 | C12 | C13 | C15 | 120.7° | 114.7° |
N1 | C12 | C13 | H12 | 116.2° | 124.5° |
N1 | C12 | C15 | H12 | 116.1° | 120.7° |
N1 | C12 | C13 | C14 | 146.7° | 88.0° |
N1 | C12 | C13 | H131 | 21.4° | 34.9° |
N1 | C12 | C13 | H132 | 88.1° | 155.6° |
N1 | C12 | C15 | O3 | 41.3° | 75.4° |
N1 | C12 | C15 | N2 | 140.3° | 102.3° |
H1 | N1 | C12 | C13 | 118.4° | 79.8° |
H1 | N1 | C12 | C15 | 3.3° | 33.2° |
H1 | N1 | C12 | H12 | 119.9° | 154.6° |
C13 | C12 | C15 | H12 | 121.5° | 121.4° |
C12 | C13 | C14 | H131 | 125.3° | 124.1° |
C12 | C13 | C14 | H132 | 125.3° | 116.4° |
C12 | C13 | H131 | H132 | 119.8° | 121.4° |
C12 | C13 | C14 | N2 | 25.4° | 27.8° |
C12 | C13 | C14 | H141 | 150.6° | 147.0° |
C12 | C13 | C14 | H142 | 99.9° | 88.7° |
C13 | C12 | C15 | O3 | 163.6° | 166.7° |
C13 | C12 | C15 | N2 | 18.0° | 15.6° |
C15 | C12 | C13 | C14 | 26.0° | 26.7° |
C15 | C12 | C13 | H131 | 99.3° | 149.6° |
C15 | C12 | C13 | H132 | 151.2° | 89.7° |
C12 | C15 | N2 | C14 | 2.1° | 2.4° |
C12 | C15 | O3 | N2 | 178.1° | 177.2° |
C12 | C15 | N2 | C16 | 175.9° | 175.1° |
H12 | C12 | C13 | C14 | 97.2° | 147.5° |
H12 | C12 | C13 | H131 | 137.6° | 89.6° |
H12 | C12 | C13 | H132 | 28.1° | 31.2° |
H12 | C12 | C15 | O3 | 74.9° | 45.3° |
H12 | C12 | C15 | N2 | 103.6° | 137.0° |
C14 | C13 | H131 | H132 | 119.8° | 120.2° |
C13 | C14 | N2 | H141 | 125.2° | 120.4° |
C13 | C14 | N2 | H142 | 125.2° | 119.0° |
C13 | C14 | H141 | H142 | 120.3° | 125.4° |
C13 | C14 | N2 | C15 | 14.8° | 19.3° |
C13 | C14 | N2 | C16 | 167.3° | 167.6° |
H131 | C13 | C14 | N2 | 99.9° | 151.9° |
H131 | C13 | C14 | H141 | 25.3° | 88.9° |
H131 | C13 | C14 | H142 | 134.8° | 35.4° |
H132 | C13 | C14 | N2 | 150.6° | 88.5° |
H132 | C13 | C14 | H141 | 84.1° | 30.6° |
H132 | C13 | C14 | H142 | 25.4° | 155.0° |
N2 | C14 | H141 | H142 | 120.3° | 119.7° |
C14 | N2 | C15 | O3 | 179.5° | 175.2° |
C14 | N2 | C15 | C16 | 178.0° | 172.7° |
C14 | N2 | C16 | C17 | 40.5° | 116.5° |
C14 | N2 | C16 | C18 | 86.1° | 123.5° |
C14 | N2 | C16 | H16 | 155.9° | 7.9° |
H141 | C14 | N2 | C15 | 140.0° | 139.7° |
H141 | C14 | N2 | C16 | 42.0° | 47.3° |
H142 | C14 | N2 | C15 | 110.5° | 99.7° |
H142 | C14 | N2 | C16 | 67.5° | 73.4° |
O3 | C15 | N2 | C16 | 2.5° | 2.5° |
C15 | N2 | C16 | C17 | 137.3° | 55.7° |
C15 | N2 | C16 | C18 | 96.1° | 64.4° |
C15 | N2 | C16 | H16 | 21.9° | 180.0° |
N2 | C16 | C17 | C18 | 128.3° | 116.3° |
N2 | C16 | C17 | H16 | 113.2° | 122.6° |
N2 | C16 | C18 | H16 | 113.7° | 115.8° |
N2 | C16 | C17 | H171 | 54.8° | 115.7° |
N2 | C16 | C17 | H172 | 54.7° | 124.5° |
N2 | C16 | C17 | H173 | 180.0° | 4.4° |
N2 | C16 | C18 | O4 | 21.3° | 4.2° |
N2 | C16 | C18 | N3 | 156.5° | 175.6° |
C17 | C16 | C18 | H16 | 116.4° | 123.1° |
C16 | C17 | H171 | H172 | 115.8° | 121.3° |
C16 | C17 | H171 | H173 | 128.4° | 122.2° |
C16 | C17 | H172 | H173 | 128.4° | 121.8° |
C17 | C16 | C18 | O4 | 108.6° | 116.9° |
C17 | C16 | C18 | N3 | 73.6° | 63.3° |
C18 | C16 | C17 | H171 | 73.5° | 0.5° |
C18 | C16 | C17 | H172 | 177.0° | 119.2° |
C18 | C16 | C17 | H173 | 51.7° | 120.7° |
C16 | C18 | O4 | N3 | 177.8° | 179.7° |
C16 | C18 | N3 | C19 | 176.8° | 0.3° |
C16 | C18 | N3 | C23 | 0.0° | 174.1° |
H16 | C16 | C17 | H171 | 167.9° | 121.7° |
H16 | C16 | C17 | H172 | 58.4° | 2.0° |
H16 | C16 | C17 | H173 | 66.8° | 118.1° |
H16 | C16 | C18 | O4 | 135.0° | 119.9° |
H16 | C16 | C18 | N3 | 42.9° | 59.8° |
H171 | C17 | H172 | H173 | 115.8° | 115.9° |
O4 | C18 | N3 | C19 | 0.9° | 180.0° |
O4 | C18 | N3 | C23 | 177.8° | 6.2° |
C18 | N3 | C19 | C23 | 177.1° | 174.1° |
C18 | N3 | C19 | C20 | 162.0° | 135.7° |
C18 | N3 | C19 | H191 | 72.7° | 104.8° |
C18 | N3 | C19 | H192 | 36.8° | 12.8° |
C18 | N3 | C23 | C22 | 156.0° | 135.1° |
C18 | N3 | C23 | H231 | 30.8° | 12.1° |
C18 | N3 | C23 | H232 | 78.7° | 105.4° |
N3 | C19 | C20 | H191 | 125.3° | 117.2° |
N3 | C19 | C20 | H192 | 125.3° | 123.5° |
N3 | C19 | H191 | H192 | 115.8° | 119.7° |
N3 | C19 | C20 | O5 | 34.9° | 54.3° |
N3 | C19 | C20 | H201 | 160.1° | 67.2° |
N3 | C19 | C20 | H202 | 90.4° | 173.4° |
C19 | N3 | C23 | C22 | 27.2° | 50.4° |
C19 | N3 | C23 | H231 | 152.4° | 173.4° |
C19 | N3 | C23 | H232 | 98.1° | 69.1° |
C23 | N3 | C19 | C20 | 20.9° | 50.1° |
C23 | N3 | C19 | H191 | 104.4° | 69.3° |
C23 | N3 | C19 | H192 | 146.2° | 173.1° |
N3 | C23 | C22 | O5 | 47.3° | 54.8° |
N3 | C23 | C22 | H231 | 125.3° | 123.4° |
N3 | C23 | C22 | H232 | 125.3° | 117.3° |
N3 | C23 | C22 | H221 | 77.9° | 173.8° |
N3 | C23 | C22 | H222 | 172.6° | 66.6° |
N3 | C23 | H231 | H232 | 116.3° | 116.5° |
C20 | C19 | H191 | H192 | 115.8° | 120.8° |
C19 | C20 | O5 | H201 | 125.3° | 122.8° |
C19 | C20 | O5 | H202 | 125.3° | 120.4° |
C19 | C20 | H201 | H202 | 117.2° | 120.9° |
C19 | C20 | O5 | C22 | 59.7° | 61.6° |
H191 | C19 | C20 | O5 | 90.4° | 62.8° |
H191 | C19 | C20 | H201 | 34.9° | 175.7° |
H191 | C19 | C20 | H202 | 144.3° | 56.2° |
H192 | C19 | C20 | O5 | 160.1° | 177.8° |
H192 | C19 | C20 | H201 | 74.6° | 56.3° |
H192 | C19 | C20 | H202 | 34.9° | 63.2° |
O5 | C20 | H201 | H202 | 117.2° | 116.9° |
C20 | O5 | C22 | C23 | 65.7° | 61.7° |
C20 | O5 | C22 | H221 | 59.6° | 178.1° |
C20 | O5 | C22 | H222 | 169.1° | 61.0° |
H201 | C20 | O5 | C22 | 175.1° | 61.2° |
H202 | C20 | O5 | C22 | 65.6° | 178.1° |
O5 | C22 | C23 | H221 | 125.3° | 118.9° |
O5 | C22 | C23 | H222 | 125.3° | 121.4° |
O5 | C22 | H221 | H222 | 118.3° | 117.9° |
O5 | C22 | C23 | H231 | 172.6° | 178.2° |
O5 | C22 | C23 | H232 | 77.9° | 62.5° |
C23 | C22 | H221 | H222 | 118.2° | 121.7° |
C22 | C23 | H231 | H232 | 116.3° | 120.6° |
H221 | C22 | C23 | H231 | 47.3° | 62.9° |
H221 | C22 | C23 | H232 | 156.8° | 56.5° |
H222 | C22 | C23 | H231 | 62.1° | 56.8° |
H222 | C22 | C23 | H232 | 47.3° | 176.1° |