GS5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL | C13 | sing | 1.72Å | 1.74Å | |
C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
C13 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
C14 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C11 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C6 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
C6 | S3 | sing | 1.72Å | 1.68Å | Aromatic |
C5 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
C5 | C2 | sing | 1.44Å | 1.43Å | Aromatic |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C2 | C1 | doub | 1.37Å | 1.44Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C1 | S4 | sing | 1.77Å | 1.73Å | |
C1 | S3 | sing | 1.70Å | 1.71Å | Aromatic |
S4 | O8 | doub | 1.45Å | 1.45Å | |
S4 | O9 | doub | 1.45Å | 1.44Å | |
S4 | N7 | sing | 1.70Å | 1.65Å | |
N7 | C12 | sing | 1.47Å | 1.48Å | |
N7 | H7 | sing | 1.03Å | 1.02Å | |
C12 | C15 | sing | 1.51Å | 1.52Å | |
C12 | C16 | sing | 1.52Å | 1.54Å | |
C12 | H12 | sing | 1.09Å | 1.11Å | |
C15 | O19 | doub | 1.22Å | 1.23Å | |
C15 | N18 | sing | 1.39Å | 1.35Å | |
C16 | C20 | sing | 1.52Å | 1.54Å | |
C16 | H161 | sing | 1.09Å | 1.11Å | |
C16 | H162 | sing | 1.10Å | 1.11Å | |
C20 | N18 | sing | 1.44Å | 1.46Å | |
C20 | H201 | sing | 1.09Å | 1.12Å | |
C20 | H202 | sing | 1.09Å | 1.12Å | |
N18 | C21 | sing | 1.45Å | 1.48Å | |
C21 | C23 | sing | 1.51Å | 1.54Å | |
C21 | C22 | sing | 1.51Å | 1.53Å | |
C21 | H21 | sing | 1.09Å | 1.11Å | |
C23 | H231 | sing | 1.10Å | 1.12Å | |
C23 | H232 | sing | 1.10Å | 1.12Å | |
C23 | H233 | sing | 1.10Å | 1.12Å | |
C22 | O25 | doub | 1.23Å | 1.22Å | |
C22 | N24 | sing | 1.39Å | 1.38Å | |
N24 | C26 | sing | 1.46Å | 1.47Å | |
N24 | C27 | sing | 1.47Å | 1.48Å | |
C26 | C28 | sing | 1.52Å | 1.54Å | |
C26 | H261 | sing | 1.09Å | 1.11Å | |
C26 | H262 | sing | 1.10Å | 1.12Å | |
C28 | O30 | sing | 1.43Å | 1.44Å | |
C28 | H281 | sing | 1.09Å | 1.11Å | |
C28 | H282 | sing | 1.10Å | 1.12Å | |
O30 | C29 | sing | 1.43Å | 1.43Å | |
C29 | C27 | sing | 1.52Å | 1.53Å | |
C29 | H291 | sing | 1.10Å | 1.12Å | |
C29 | H292 | sing | 1.09Å | 1.12Å | |
C27 | H271 | sing | 1.10Å | 1.11Å | |
C27 | H272 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL | C13 | C14 | 118.1° | 120.0° |
CL | C13 | C10 | 119.6° | 119.7° |
C14 | C13 | C10 | 122.3° | 120.3° |
C13 | C14 | C11 | 118.5° | 120.7° |
C13 | C14 | H14 | 120.7° | 120.6° |
C13 | C10 | C5 | 119.7° | 120.4° |
C13 | C10 | H10 | 120.1° | 120.3° |
C11 | C14 | H14 | 120.8° | 118.7° |
C14 | C11 | C6 | 119.8° | 118.9° |
C14 | C11 | H11 | 120.1° | 120.1° |
C6 | C11 | H11 | 120.1° | 121.0° |
C11 | C6 | C5 | 121.5° | 121.5° |
C11 | C6 | S3 | 124.9° | 127.1° |
C5 | C6 | S3 | 113.6° | 111.3° |
C6 | C5 | C10 | 118.3° | 118.2° |
C6 | C5 | C2 | 114.0° | 111.2° |
C6 | S3 | C1 | 89.8° | 92.2° |
C10 | C5 | C2 | 127.8° | 130.6° |
C5 | C10 | H10 | 120.2° | 119.3° |
C5 | C2 | C1 | 105.6° | 112.6° |
C5 | C2 | H2 | 127.2° | 124.1° |
C1 | C2 | H2 | 127.2° | 123.3° |
C2 | C1 | S4 | 124.0° | 132.8° |
C2 | C1 | S3 | 117.0° | 112.7° |
S4 | C1 | S3 | 119.0° | 114.5° |
C1 | S4 | O8 | 105.6° | 108.0° |
C1 | S4 | O9 | 106.1° | 106.9° |
C1 | S4 | N7 | 112.9° | 101.8° |
O8 | S4 | O9 | 118.2° | 120.2° |
O8 | S4 | N7 | 108.6° | 109.3° |
O9 | S4 | N7 | 105.7° | 109.1° |
S4 | N7 | C12 | 122.3° | 120.1° |
S4 | N7 | H7 | 118.8° | 119.0° |
C12 | N7 | H7 | 118.9° | 115.9° |
N7 | C12 | C15 | 118.6° | 106.8° |
N7 | C12 | C16 | 114.9° | 111.4° |
N7 | C12 | H12 | 106.6° | 110.4° |
C15 | C12 | C16 | 102.8° | 104.1° |
C15 | C12 | H12 | 106.6° | 111.5° |
C12 | C15 | O19 | 126.9° | 124.8° |
C12 | C15 | N18 | 108.6° | 107.1° |
C16 | C12 | H12 | 106.6° | 112.4° |
C12 | C16 | C20 | 104.6° | 104.3° |
C12 | C16 | H161 | 114.0° | 114.1° |
C12 | C16 | H162 | 114.0° | 109.1° |
O19 | C15 | N18 | 124.5° | 128.0° |
C15 | N18 | C20 | 114.0° | 112.9° |
C15 | N18 | C21 | 120.0° | 125.3° |
C20 | C16 | H161 | 114.0° | 112.4° |
C20 | C16 | H162 | 114.1° | 109.0° |
C16 | C20 | N18 | 103.6° | 103.4° |
C16 | C20 | H201 | 114.4° | 112.3° |
C16 | C20 | H202 | 114.4° | 112.0° |
H161 | C16 | H162 | 96.4° | 107.9° |
N18 | C20 | H201 | 114.4° | 110.6° |
N18 | C20 | H202 | 114.4° | 108.4° |
C20 | N18 | C21 | 126.0° | 121.4° |
H201 | C20 | H202 | 96.1° | 110.0° |
N18 | C21 | C23 | 113.6° | 112.3° |
N18 | C21 | C22 | 109.2° | 104.4° |
N18 | C21 | H21 | 107.0° | 108.6° |
C23 | C21 | C22 | 112.6° | 110.8° |
C23 | C21 | H21 | 107.0° | 111.9° |
C21 | C23 | H231 | 113.6° | 111.8° |
C21 | C23 | H232 | 110.7° | 110.3° |
C21 | C23 | H233 | 110.7° | 111.1° |
C22 | C21 | H21 | 107.0° | 108.5° |
C21 | C22 | O25 | 116.4° | 119.4° |
C21 | C22 | N24 | 121.0° | 116.5° |
H231 | C23 | H232 | 110.7° | 107.5° |
H231 | C23 | H233 | 110.7° | 107.6° |
H232 | C23 | H233 | 99.6° | 108.4° |
O25 | C22 | N24 | 122.6° | 124.1° |
C22 | N24 | C26 | 118.8° | 120.0° |
C22 | N24 | C27 | 126.7° | 125.4° |
C26 | N24 | C27 | 114.5° | 114.3° |
N24 | C26 | C28 | 109.7° | 110.4° |
N24 | C26 | H261 | 112.1° | 111.2° |
N24 | C26 | H262 | 112.1° | 106.5° |
N24 | C27 | C29 | 113.9° | 110.2° |
N24 | C27 | H271 | 110.6° | 106.4° |
N24 | C27 | H272 | 110.6° | 111.3° |
C28 | C26 | H261 | 112.1° | 110.5° |
C28 | C26 | H262 | 112.1° | 110.1° |
C26 | C28 | O30 | 111.8° | 110.2° |
C26 | C28 | H281 | 111.4° | 110.1° |
C26 | C28 | H282 | 111.3° | 111.3° |
H261 | C26 | H262 | 98.3° | 108.1° |
O30 | C28 | H281 | 111.3° | 108.0° |
O30 | C28 | H282 | 111.4° | 109.3° |
C28 | O30 | C29 | 116.0° | 111.0° |
H281 | C28 | H282 | 99.0° | 107.9° |
O30 | C29 | C27 | 111.1° | 110.4° |
O30 | C29 | H291 | 111.6° | 109.2° |
O30 | C29 | H292 | 111.6° | 107.9° |
C27 | C29 | H291 | 111.6° | 111.3° |
C27 | C29 | H292 | 111.6° | 110.1° |
C29 | C27 | H271 | 110.6° | 110.2° |
C29 | C27 | H272 | 110.6° | 110.5° |
H291 | C29 | H292 | 98.7° | 107.9° |
H271 | C27 | H272 | 99.7° | 108.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL | C13 | C14 | C10 | 179.8° | 180.0° |
CL | C13 | C14 | C11 | 179.3° | 180.0° |
CL | C13 | C14 | H14 | 0.7° | 0.0° |
CL | C13 | C10 | C5 | 179.4° | 180.0° |
CL | C13 | C10 | H10 | 0.6° | 0.0° |
C13 | C14 | C11 | H14 | 180.0° | 180.0° |
C13 | C14 | C11 | C6 | 0.3° | 0.0° |
C13 | C14 | C11 | H11 | 179.7° | 180.0° |
C14 | C13 | C10 | C5 | 0.4° | 0.0° |
C14 | C13 | C10 | H10 | 179.6° | 180.0° |
C10 | C13 | C14 | C11 | 0.5° | 0.0° |
C10 | C13 | C14 | H14 | 179.4° | 180.0° |
C13 | C10 | C5 | C6 | 0.1° | 0.0° |
C13 | C10 | C5 | H10 | 180.0° | 180.0° |
C13 | C10 | C5 | C2 | 179.6° | 180.0° |
C14 | C11 | C6 | H11 | 180.0° | 179.9° |
C14 | C11 | C6 | C5 | 0.0° | 0.1° |
C14 | C11 | C6 | S3 | 179.8° | 180.0° |
H14 | C14 | C11 | C6 | 179.7° | 180.0° |
H14 | C14 | C11 | H11 | 0.4° | 0.0° |
C11 | C6 | C5 | S3 | 179.9° | 179.9° |
C11 | C6 | C5 | C10 | 0.1° | 0.1° |
C11 | C6 | C5 | C2 | 179.8° | 180.0° |
C11 | C6 | S3 | C1 | 179.7° | 180.0° |
H11 | C11 | C6 | C5 | 180.0° | 180.0° |
H11 | C11 | C6 | S3 | 0.1° | 0.1° |
C6 | C5 | C10 | C2 | 179.7° | 180.0° |
C6 | C5 | C10 | H10 | 179.9° | 180.0° |
C6 | C5 | C2 | C1 | 0.1° | 0.0° |
C6 | C5 | C2 | H2 | 179.9° | 180.0° |
C5 | C6 | S3 | C1 | 0.1° | 0.0° |
S3 | C6 | C5 | C10 | 179.7° | 180.0° |
S3 | C6 | C5 | C2 | 0.0° | 0.0° |
C6 | S3 | C1 | C2 | 0.2° | 0.0° |
C6 | S3 | C1 | S4 | 179.2° | 180.0° |
C10 | C5 | C2 | C1 | 179.6° | 180.0° |
C10 | C5 | C2 | H2 | 0.4° | 0.0° |
C2 | C5 | C10 | H10 | 0.4° | 0.0° |
C5 | C2 | C1 | H2 | 180.0° | 180.0° |
C5 | C2 | C1 | S4 | 179.2° | 180.0° |
C5 | C2 | C1 | S3 | 0.2° | 0.0° |
C2 | C1 | S4 | S3 | 178.9° | 180.0° |
C2 | C1 | S4 | O8 | 40.9° | 5.0° |
C2 | C1 | S4 | O9 | 167.1° | 135.6° |
C2 | C1 | S4 | N7 | 77.6° | 110.0° |
H2 | C2 | C1 | S4 | 0.9° | 0.0° |
H2 | C2 | C1 | S3 | 179.8° | 180.0° |
C1 | S4 | O8 | O9 | 118.4° | 122.9° |
C1 | S4 | O8 | N7 | 121.4° | 109.9° |
C1 | S4 | O9 | N7 | 120.1° | 109.4° |
C1 | S4 | N7 | C12 | 41.0° | 60.0° |
C1 | S4 | N7 | H7 | 139.0° | 93.9° |
S3 | C1 | S4 | O8 | 138.0° | 175.0° |
S3 | C1 | S4 | O9 | 11.8° | 44.4° |
S3 | C1 | S4 | N7 | 103.5° | 70.0° |
O8 | S4 | O9 | N7 | 121.7° | 127.3° |
O8 | S4 | N7 | C12 | 157.7° | 54.0° |
O8 | S4 | N7 | H7 | 22.3° | 152.1° |
O9 | S4 | N7 | C12 | 74.5° | 172.8° |
O9 | S4 | N7 | H7 | 105.4° | 18.9° |
S4 | N7 | C12 | H7 | 180.0° | 154.6° |
S4 | N7 | C12 | C15 | 119.6° | 121.4° |
S4 | N7 | C12 | C16 | 118.4° | 125.6° |
S4 | N7 | C12 | H12 | 0.5° | 0.0° |
N7 | C12 | C15 | C16 | 127.9° | 117.9° |
N7 | C12 | C15 | H12 | 120.1° | 120.7° |
N7 | C12 | C16 | H12 | 117.8° | 124.5° |
N7 | C12 | C15 | O19 | 31.4° | 75.4° |
N7 | C12 | C15 | N18 | 148.3° | 102.3° |
N7 | C12 | C16 | C20 | 155.2° | 88.0° |
N7 | C12 | C16 | H161 | 30.0° | 34.9° |
N7 | C12 | C16 | H162 | 79.5° | 155.6° |
H7 | N7 | C12 | C15 | 60.5° | 33.2° |
H7 | N7 | C12 | C16 | 61.6° | 79.8° |
H7 | N7 | C12 | H12 | 179.4° | 154.6° |
C15 | C12 | C16 | H12 | 111.9° | 120.8° |
C12 | C15 | O19 | N18 | 179.7° | 177.2° |
C15 | C12 | C16 | C20 | 24.9° | 26.7° |
C15 | C12 | C16 | H161 | 100.3° | 149.6° |
C15 | C12 | C16 | H162 | 150.2° | 89.7° |
C12 | C15 | N18 | C20 | 7.3° | 2.4° |
C12 | C15 | N18 | C21 | 174.5° | 175.1° |
C16 | C12 | C15 | O19 | 159.4° | 166.7° |
C16 | C12 | C15 | N18 | 20.4° | 15.6° |
C12 | C16 | C20 | H161 | 125.2° | 124.1° |
C12 | C16 | C20 | H162 | 125.3° | 116.4° |
C12 | C16 | H161 | H162 | 119.9° | 121.4° |
C12 | C16 | C20 | N18 | 21.2° | 27.8° |
C12 | C16 | C20 | H201 | 146.5° | 147.0° |
C12 | C16 | C20 | H202 | 104.0° | 88.7° |
H12 | C12 | C15 | O19 | 88.7° | 45.3° |
H12 | C12 | C15 | N18 | 91.6° | 137.0° |
H12 | C12 | C16 | C20 | 87.0° | 147.5° |
H12 | C12 | C16 | H161 | 147.8° | 89.6° |
H12 | C12 | C16 | H162 | 38.3° | 31.2° |
O19 | C15 | N18 | C20 | 172.5° | 175.2° |
O19 | C15 | N18 | C21 | 5.7° | 2.5° |
C15 | N18 | C20 | C16 | 9.1° | 19.3° |
C15 | N18 | C20 | C21 | 178.1° | 173.1° |
C15 | N18 | C20 | H201 | 134.4° | 139.7° |
C15 | N18 | C20 | H202 | 116.1° | 99.7° |
C15 | N18 | C21 | C23 | 145.7° | 124.3° |
C15 | N18 | C21 | C22 | 87.7° | 115.6° |
C15 | N18 | C21 | H21 | 27.8° | 0.0° |
C20 | C16 | H161 | H162 | 120.0° | 120.2° |
C16 | C20 | N18 | H201 | 125.3° | 120.4° |
C16 | C20 | N18 | H202 | 125.2° | 119.0° |
C16 | C20 | H201 | H202 | 120.3° | 125.4° |
C16 | C20 | N18 | C21 | 169.0° | 167.6° |
H161 | C16 | C20 | N18 | 104.0° | 151.9° |
H161 | C16 | C20 | H201 | 21.3° | 88.9° |
H161 | C16 | C20 | H202 | 130.8° | 35.4° |
H162 | C16 | C20 | N18 | 146.5° | 88.5° |
H162 | C16 | C20 | H201 | 88.2° | 30.6° |
H162 | C16 | C20 | H202 | 21.3° | 155.0° |
N18 | C20 | H201 | H202 | 120.3° | 119.7° |
C20 | N18 | C21 | C23 | 36.3° | 63.6° |
C20 | N18 | C21 | C22 | 90.3° | 56.6° |
C20 | N18 | C21 | H21 | 154.2° | 172.1° |
H201 | C20 | N18 | C21 | 43.7° | 47.3° |
H202 | C20 | N18 | C21 | 65.8° | 73.4° |
N18 | C21 | C23 | C22 | 124.8° | 116.3° |
N18 | C21 | C23 | H21 | 117.9° | 122.5° |
N18 | C21 | C22 | H21 | 115.5° | 115.7° |
N18 | C21 | C23 | H231 | 180.0° | 115.9° |
N18 | C21 | C23 | H232 | 54.7° | 124.6° |
N18 | C21 | C23 | H233 | 54.7° | 4.4° |
N18 | C21 | C22 | O25 | 12.1° | 94.3° |
N18 | C21 | C22 | N24 | 167.7° | 85.6° |
C23 | C21 | C22 | H21 | 117.3° | 123.2° |
C21 | C23 | H231 | H232 | 125.2° | 121.2° |
C21 | C23 | H231 | H233 | 125.3° | 122.3° |
C21 | C23 | H232 | H233 | 116.5° | 121.8° |
C23 | C21 | C22 | O25 | 115.1° | 26.9° |
C23 | C21 | C22 | N24 | 65.1° | 153.3° |
C22 | C21 | C23 | H231 | 55.2° | 0.5° |
C22 | C21 | C23 | H232 | 70.1° | 119.1° |
C22 | C21 | C23 | H233 | 179.5° | 120.7° |
C21 | C22 | O25 | N24 | 179.9° | 179.8° |
C21 | C22 | N24 | C26 | 173.7° | 179.8° |
C21 | C22 | N24 | C27 | 6.1° | 6.3° |
H21 | C21 | C23 | H231 | 62.1° | 121.7° |
H21 | C21 | C23 | H232 | 172.6° | 2.1° |
H21 | C21 | C23 | H233 | 63.2° | 118.1° |
H21 | C21 | C22 | O25 | 127.6° | 150.0° |
H21 | C21 | C22 | N24 | 52.3° | 30.1° |
H231 | C23 | H232 | H233 | 116.6° | 116.0° |
O25 | C22 | N24 | C26 | 6.4° | 0.0° |
O25 | C22 | N24 | C27 | 173.8° | 173.8° |
C22 | N24 | C26 | C27 | 179.8° | 174.5° |
C22 | N24 | C26 | C28 | 129.6° | 135.1° |
C22 | N24 | C26 | H261 | 4.3° | 12.1° |
C22 | N24 | C26 | H262 | 105.2° | 105.4° |
C22 | N24 | C27 | C29 | 132.6° | 135.7° |
C22 | N24 | C27 | H271 | 102.2° | 104.8° |
C22 | N24 | C27 | H272 | 7.3° | 12.8° |
N24 | C26 | C28 | H261 | 125.3° | 123.4° |
N24 | C26 | C28 | H262 | 125.3° | 117.3° |
N24 | C26 | H261 | H262 | 118.1° | 116.5° |
N24 | C26 | C28 | O30 | 53.6° | 54.8° |
N24 | C26 | C28 | H281 | 71.7° | 173.8° |
N24 | C26 | C28 | H282 | 178.8° | 66.6° |
C26 | N24 | C27 | C29 | 47.6° | 50.1° |
C26 | N24 | C27 | H271 | 77.6° | 69.4° |
C26 | N24 | C27 | H272 | 172.9° | 173.1° |
C27 | N24 | C26 | C28 | 50.6° | 50.4° |
C27 | N24 | C26 | H261 | 175.9° | 173.4° |
C27 | N24 | C26 | H262 | 74.7° | 69.1° |
N24 | C27 | C29 | O30 | 44.8° | 54.4° |
N24 | C27 | C29 | H271 | 125.3° | 117.2° |
N24 | C27 | C29 | H272 | 125.3° | 123.4° |
N24 | C27 | C29 | H291 | 170.1° | 67.1° |
N24 | C27 | C29 | H292 | 80.4° | 173.3° |
N24 | C27 | H271 | H272 | 116.5° | 119.7° |
C28 | C26 | H261 | H262 | 118.1° | 120.6° |
C26 | C28 | O30 | H281 | 125.3° | 120.3° |
C26 | C28 | O30 | H282 | 125.2° | 122.6° |
C26 | C28 | H281 | H282 | 117.2° | 121.7° |
C26 | C28 | O30 | C29 | 55.9° | 61.7° |
H261 | C26 | C28 | O30 | 178.8° | 178.1° |
H261 | C26 | C28 | H281 | 53.6° | 62.8° |
H261 | C26 | C28 | H282 | 55.9° | 56.7° |
H262 | C26 | C28 | O30 | 71.7° | 62.5° |
H262 | C26 | C28 | H281 | 163.0° | 56.5° |
H262 | C26 | C28 | H282 | 53.6° | 176.1° |
O30 | C28 | H281 | H282 | 117.2° | 117.9° |
C28 | O30 | C29 | C27 | 50.4° | 61.6° |
C28 | O30 | C29 | H291 | 175.7° | 61.2° |
C28 | O30 | C29 | H292 | 74.9° | 178.1° |
H281 | C28 | O30 | C29 | 69.4° | 178.0° |
H282 | C28 | O30 | C29 | 178.8° | 61.0° |
O30 | C29 | C27 | H291 | 125.3° | 121.5° |
O30 | C29 | C27 | H292 | 125.3° | 119.0° |
O30 | C29 | H291 | H292 | 117.5° | 117.0° |
O30 | C29 | C27 | H271 | 80.4° | 62.8° |
O30 | C29 | C27 | H272 | 170.1° | 177.8° |
C27 | C29 | H291 | H292 | 117.5° | 120.9° |
C29 | C27 | H271 | H272 | 116.4° | 120.8° |
H291 | C29 | C27 | H271 | 44.8° | 175.7° |
H291 | C29 | C27 | H272 | 64.6° | 56.3° |
H292 | C29 | C27 | H271 | 154.3° | 56.2° |
H292 | C29 | C27 | H272 | 44.8° | 63.2° |