894
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C20 | H202 | sing | 1.09Å | 1.12Å | |
C22 | H221 | sing | 1.09Å | 1.12Å | |
C22 | H222 | sing | 1.10Å | 1.12Å | |
C4 | C9 | sing | 1.51Å | 1.49Å | |
S1 | O2 | doub | 1.45Å | 1.43Å | |
S1 | O1 | doub | 1.45Å | 1.43Å | |
S1 | N1 | sing | 1.71Å | 1.63Å | |
N1 | C12 | sing | 1.47Å | 1.45Å | |
C12 | C13 | sing | 1.52Å | 1.54Å | |
C13 | C14 | sing | 1.52Å | 1.54Å | |
C12 | C15 | sing | 1.51Å | 1.51Å | |
C15 | O3 | doub | 1.22Å | 1.22Å | |
C14 | N2 | sing | 1.44Å | 1.47Å | |
C15 | N2 | sing | 1.39Å | 1.36Å | |
N2 | C16 | sing | 1.45Å | 1.46Å | |
C16 | C17 | sing | 1.51Å | 1.54Å | |
C16 | C18 | sing | 1.51Å | 1.53Å | |
C18 | O4 | doub | 1.23Å | 1.23Å | |
C18 | N3 | sing | 1.39Å | 1.39Å | |
N3 | C19 | sing | 1.47Å | 1.47Å | |
C19 | C20 | sing | 1.52Å | 1.53Å | |
C20 | O5 | sing | 1.43Å | 1.43Å | |
O5 | C22 | sing | 1.43Å | 1.43Å | |
N3 | C23 | sing | 1.46Å | 1.48Å | |
C22 | C23 | sing | 1.52Å | 1.54Å | |
C1 | S6 | sing | 1.71Å | 1.71Å | Aromatic |
C4 | S6 | sing | 1.70Å | 1.68Å | Aromatic |
C9 | C6 | sing | 1.52Å | 1.35Å | |
S1 | C6 | sing | 1.78Å | 1.74Å | |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C9 | H9C1 | sing | 1.10Å | 1.12Å | |
C9 | H9C2 | sing | 1.10Å | 1.12Å | |
C6 | H6C1 | sing | 1.09Å | 1.12Å | |
C6 | H6C2 | sing | 1.09Å | 1.11Å | |
N1 | H1 | sing | 1.03Å | 1.02Å | |
C12 | H12 | sing | 1.09Å | 1.12Å | |
C13 | H131 | sing | 1.09Å | 1.11Å | |
C13 | H132 | sing | 1.10Å | 1.12Å | |
C14 | H141 | sing | 1.09Å | 1.12Å | |
C14 | H142 | sing | 1.09Å | 1.11Å | |
C16 | H16 | sing | 1.09Å | 1.11Å | |
CL1 | C1 | sing | 1.71Å | 1.72Å | |
C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.43Å | 1.41Å | Aromatic |
C3 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
C17 | H171 | sing | 1.10Å | 1.11Å | |
C17 | H172 | sing | 1.10Å | 1.11Å | |
C17 | H173 | sing | 1.10Å | 1.12Å | |
C19 | H191 | sing | 1.10Å | 1.11Å | |
C19 | H192 | sing | 1.09Å | 1.12Å | |
C23 | H231 | sing | 1.09Å | 1.12Å | |
C23 | H232 | sing | 1.10Å | 1.12Å | |
C20 | H201 | sing | 1.10Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
H202 | C20 | C19 | 111.1° | 110.1° |
H202 | C20 | O5 | 111.1° | 107.9° |
H202 | C20 | H201 | 99.2° | 107.8° |
H221 | C22 | H222 | 97.8° | 107.9° |
H221 | C22 | O5 | 112.7° | 107.9° |
H221 | C22 | C23 | 112.7° | 110.1° |
H222 | C22 | O5 | 112.7° | 109.2° |
H222 | C22 | C23 | 112.7° | 111.4° |
C9 | C4 | S6 | 122.0° | 118.6° |
C4 | C9 | C6 | 116.7° | 113.0° |
C4 | C9 | H9C1 | 109.6° | 108.6° |
C4 | C9 | H9C2 | 109.6° | 110.3° |
C9 | C4 | C3 | 126.6° | 127.5° |
O2 | S1 | O1 | 121.2° | 120.7° |
O2 | S1 | N1 | 105.4° | 109.8° |
O2 | S1 | C6 | 109.2° | 107.9° |
O1 | S1 | N1 | 111.2° | 108.5° |
O1 | S1 | C6 | 104.6° | 107.4° |
S1 | N1 | C12 | 118.2° | 119.2° |
N1 | S1 | C6 | 104.0° | 100.6° |
S1 | N1 | H1 | 109.0° | 116.8° |
N1 | C12 | C13 | 111.9° | 111.4° |
N1 | C12 | C15 | 115.3° | 106.8° |
C12 | N1 | H1 | 109.0° | 114.0° |
N1 | C12 | H12 | 102.5° | 110.4° |
C12 | C13 | C14 | 105.1° | 104.3° |
C13 | C12 | C15 | 106.3° | 104.1° |
C13 | C12 | H12 | 112.2° | 112.4° |
C12 | C13 | H131 | 113.9° | 114.1° |
C12 | C13 | H132 | 113.9° | 109.1° |
C13 | C14 | N2 | 104.2° | 103.4° |
C14 | C13 | H131 | 113.9° | 112.4° |
C14 | C13 | H132 | 113.9° | 109.0° |
C13 | C14 | H141 | 114.2° | 112.3° |
C13 | C14 | H142 | 114.2° | 112.0° |
C12 | C15 | O3 | 125.0° | 124.8° |
C12 | C15 | N2 | 106.5° | 107.1° |
C15 | C12 | H12 | 108.6° | 111.5° |
O3 | C15 | N2 | 128.5° | 128.0° |
C14 | N2 | C15 | 114.9° | 112.9° |
C14 | N2 | C16 | 121.8° | 121.4° |
N2 | C14 | H141 | 114.2° | 110.6° |
N2 | C14 | H142 | 114.2° | 108.4° |
C15 | N2 | C16 | 123.2° | 125.3° |
N2 | C16 | C17 | 109.1° | 112.3° |
N2 | C16 | C18 | 113.1° | 104.4° |
N2 | C16 | H16 | 107.9° | 108.7° |
C17 | C16 | C18 | 111.3° | 110.7° |
C17 | C16 | H16 | 109.8° | 111.9° |
C16 | C17 | H171 | 112.3° | 111.9° |
C16 | C17 | H172 | 112.3° | 110.3° |
C16 | C17 | H173 | 109.1° | 111.1° |
C16 | C18 | O4 | 118.4° | 119.4° |
C16 | C18 | N3 | 117.2° | 116.5° |
C18 | C16 | H16 | 105.5° | 108.5° |
O4 | C18 | N3 | 124.5° | 124.1° |
C18 | N3 | C19 | 120.0° | 125.4° |
C18 | N3 | C23 | 126.4° | 120.0° |
N3 | C19 | C20 | 113.9° | 110.2° |
C19 | N3 | C23 | 113.5° | 114.3° |
N3 | C19 | H191 | 110.6° | 106.4° |
N3 | C19 | H192 | 110.6° | 111.3° |
C19 | C20 | O5 | 112.4° | 110.4° |
C20 | C19 | H191 | 110.6° | 110.2° |
C20 | C19 | H192 | 110.6° | 110.4° |
C19 | C20 | H201 | 111.1° | 111.4° |
C20 | O5 | C22 | 112.4° | 111.0° |
O5 | C20 | H201 | 111.1° | 109.2° |
O5 | C22 | C23 | 108.1° | 110.2° |
N3 | C23 | C22 | 111.4° | 110.4° |
N3 | C23 | H231 | 111.5° | 111.2° |
N3 | C23 | H232 | 111.5° | 106.4° |
C22 | C23 | H231 | 111.5° | 110.4° |
C22 | C23 | H232 | 111.5° | 110.1° |
C1 | S6 | C4 | 92.4° | 90.9° |
S6 | C1 | CL1 | 122.0° | 120.2° |
S6 | C1 | C2 | 112.5° | 112.0° |
S6 | C4 | C3 | 111.4° | 114.0° |
C9 | C6 | S1 | 124.0° | 113.0° |
C6 | C9 | H9C1 | 109.6° | 108.7° |
C6 | C9 | H9C2 | 109.6° | 109.9° |
C9 | C6 | H6C1 | 107.1° | 109.9° |
C9 | C6 | H6C2 | 107.1° | 112.4° |
S1 | C6 | H6C1 | 107.1° | 105.9° |
S1 | C6 | H6C2 | 107.0° | 107.1° |
H2 | C2 | C1 | 124.8° | 123.7° |
H2 | C2 | C3 | 125.0° | 124.2° |
H3 | C3 | C2 | 123.4° | 124.3° |
H3 | C3 | C4 | 123.2° | 124.6° |
H9C1 | C9 | H9C2 | 100.6° | 106.1° |
H6C1 | C6 | H6C2 | 102.6° | 108.4° |
H131 | C13 | H132 | 96.6° | 107.9° |
H141 | C14 | H142 | 96.3° | 110.0° |
CL1 | C1 | C2 | 125.4° | 127.8° |
C1 | C2 | C3 | 110.2° | 112.0° |
C2 | C3 | C4 | 113.4° | 111.1° |
H171 | C17 | H172 | 98.1° | 107.6° |
H171 | C17 | H173 | 112.3° | 107.5° |
H172 | C17 | H173 | 112.3° | 108.3° |
H191 | C19 | H192 | 99.7° | 108.1° |
H231 | C23 | H232 | 98.8° | 108.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
H202 | C20 | C19 | N3 | 169.9° | 173.4° |
H202 | C20 | C19 | O5 | 125.2° | 119.0° |
H202 | C20 | C19 | H201 | 109.5° | 119.5° |
H202 | C20 | O5 | H201 | 109.5° | 116.9° |
H202 | C20 | O5 | C22 | 177.9° | 178.1° |
H202 | C20 | C19 | H191 | 64.9° | 56.2° |
H202 | C20 | C19 | H192 | 44.6° | 63.2° |
H221 | C22 | H222 | O5 | 118.6° | 117.1° |
H221 | C22 | H222 | C23 | 118.6° | 121.0° |
H221 | C22 | O5 | C20 | 171.5° | 178.1° |
H221 | C22 | O5 | C23 | 125.3° | 120.3° |
H221 | C22 | C23 | N3 | 176.1° | 173.8° |
H221 | C22 | C23 | H231 | 58.6° | 62.9° |
H221 | C22 | C23 | H232 | 50.8° | 56.5° |
H222 | C22 | O5 | C20 | 62.0° | 61.0° |
H222 | C22 | O5 | C23 | 125.2° | 122.7° |
H222 | C22 | C23 | N3 | 66.6° | 66.6° |
H222 | C22 | C23 | H231 | 168.1° | 56.8° |
H222 | C22 | C23 | H232 | 58.7° | 176.1° |
C9 | C4 | S6 | C1 | 179.1° | 180.0° |
C9 | C4 | S6 | C3 | 179.8° | 180.0° |
C4 | C9 | C6 | H9C1 | 125.3° | 120.6° |
C4 | C9 | C6 | H9C2 | 125.3° | 123.7° |
C4 | C9 | C6 | S1 | 173.2° | 178.0° |
C9 | C4 | C3 | H3 | 0.5° | 0.1° |
C4 | C9 | H9C1 | H9C2 | 115.4° | 118.5° |
C4 | C9 | C6 | H6C1 | 61.6° | 60.0° |
C4 | C9 | C6 | H6C2 | 47.9° | 60.7° |
C9 | C4 | C3 | C2 | 179.4° | 180.0° |
O2 | S1 | O1 | N1 | 124.6° | 127.9° |
O2 | S1 | O1 | C6 | 123.8° | 124.1° |
O2 | S1 | N1 | C6 | 114.9° | 113.6° |
O2 | S1 | N1 | C12 | 157.7° | 30.0° |
O2 | S1 | C6 | C9 | 61.0° | 65.0° |
O2 | S1 | C6 | H6C1 | 64.3° | 174.7° |
O2 | S1 | C6 | H6C2 | 173.8° | 59.3° |
O2 | S1 | N1 | H1 | 77.1° | 173.5° |
O1 | S1 | N1 | C6 | 112.0° | 112.5° |
O1 | S1 | N1 | C12 | 24.6° | 163.9° |
O1 | S1 | C6 | C9 | 167.9° | 66.6° |
O1 | S1 | C6 | H6C1 | 66.8° | 53.7° |
O1 | S1 | C6 | H6C2 | 42.6° | 169.1° |
O1 | S1 | N1 | H1 | 149.8° | 52.5° |
S1 | N1 | C12 | H1 | 125.2° | 144.5° |
S1 | N1 | C12 | C13 | 119.0° | 95.6° |
S1 | N1 | C12 | C15 | 119.3° | 151.4° |
N1 | S1 | C6 | C9 | 51.2° | 180.0° |
N1 | S1 | C6 | H6C1 | 176.4° | 59.7° |
N1 | S1 | C6 | H6C2 | 74.1° | 55.8° |
S1 | N1 | C12 | H12 | 1.5° | 30.0° |
N1 | C12 | C13 | C15 | 126.7° | 114.7° |
N1 | C12 | C13 | H12 | 114.6° | 124.5° |
N1 | C12 | C13 | C14 | 138.5° | 88.0° |
N1 | C12 | C15 | H12 | 114.4° | 120.7° |
N1 | C12 | C15 | O3 | 38.5° | 75.4° |
N1 | C12 | C15 | N2 | 142.1° | 102.3° |
C12 | N1 | S1 | C6 | 87.4° | 83.6° |
N1 | C12 | C13 | H131 | 13.2° | 34.9° |
N1 | C12 | C13 | H132 | 96.2° | 155.6° |
C12 | C13 | C14 | H131 | 125.3° | 124.1° |
C12 | C13 | C14 | H132 | 125.3° | 116.4° |
C13 | C12 | C15 | H12 | 120.9° | 121.4° |
C13 | C12 | C15 | O3 | 163.2° | 166.7° |
C12 | C13 | C14 | N2 | 2.5° | 27.8° |
C13 | C12 | C15 | N2 | 17.4° | 15.6° |
C13 | C12 | N1 | H1 | 115.8° | 119.9° |
C12 | C13 | H131 | H132 | 119.8° | 121.4° |
C12 | C13 | C14 | H141 | 127.7° | 147.0° |
C12 | C13 | C14 | H142 | 122.8° | 88.7° |
C14 | C13 | C12 | C15 | 11.8° | 26.7° |
C13 | C14 | N2 | H141 | 125.3° | 120.4° |
C13 | C14 | N2 | H142 | 125.3° | 119.0° |
C13 | C14 | N2 | C15 | 9.2° | 19.3° |
C13 | C14 | N2 | C16 | 170.6° | 167.6° |
C14 | C13 | C12 | H12 | 106.9° | 147.5° |
C14 | C13 | H131 | H132 | 119.8° | 120.2° |
C13 | C14 | H141 | H142 | 120.1° | 125.4° |
C12 | C15 | O3 | N2 | 179.3° | 177.2° |
C12 | C15 | N2 | C14 | 17.0° | 2.4° |
C12 | C15 | N2 | C16 | 162.8° | 175.1° |
C15 | C12 | N1 | H1 | 5.9° | 6.9° |
C15 | C12 | C13 | H131 | 113.5° | 149.6° |
C15 | C12 | C13 | H132 | 137.0° | 89.7° |
O3 | C15 | N2 | C14 | 163.6° | 175.2° |
O3 | C15 | N2 | C16 | 16.5° | 2.5° |
O3 | C15 | C12 | H12 | 75.8° | 45.3° |
C14 | N2 | C15 | C16 | 179.8° | 172.7° |
C14 | N2 | C16 | C17 | 82.8° | 116.5° |
C14 | N2 | C16 | C18 | 41.7° | 123.5° |
N2 | C14 | C13 | H131 | 122.8° | 151.9° |
N2 | C14 | C13 | H132 | 127.7° | 88.5° |
N2 | C14 | H141 | H142 | 120.1° | 119.7° |
C14 | N2 | C16 | H16 | 157.9° | 7.9° |
C15 | N2 | C16 | C17 | 97.0° | 55.7° |
C15 | N2 | C16 | C18 | 138.5° | 64.4° |
N2 | C15 | C12 | H12 | 103.6° | 137.0° |
C15 | N2 | C14 | H141 | 116.0° | 139.7° |
C15 | N2 | C14 | H142 | 134.5° | 99.7° |
C15 | N2 | C16 | H16 | 22.2° | 180.0° |
N2 | C16 | C17 | C18 | 125.5° | 116.3° |
N2 | C16 | C17 | H16 | 118.0° | 122.6° |
N2 | C16 | C18 | H16 | 117.7° | 115.8° |
N2 | C16 | C18 | O4 | 120.0° | 4.2° |
N2 | C16 | C18 | N3 | 59.7° | 175.6° |
C16 | N2 | C14 | H141 | 64.1° | 47.3° |
C16 | N2 | C14 | H142 | 45.3° | 73.4° |
N2 | C16 | C17 | H171 | 54.8° | 115.7° |
N2 | C16 | C17 | H172 | 54.7° | 124.5° |
N2 | C16 | C17 | H173 | 180.0° | 4.4° |
C17 | C16 | C18 | H16 | 119.1° | 123.1° |
C17 | C16 | C18 | O4 | 3.2° | 116.9° |
C17 | C16 | C18 | N3 | 177.0° | 63.3° |
C16 | C17 | H171 | H172 | 118.3° | 121.3° |
C16 | C17 | H171 | H173 | 123.5° | 122.2° |
C16 | C17 | H172 | H173 | 123.5° | 121.8° |
C16 | C18 | O4 | N3 | 179.8° | 179.7° |
C16 | C18 | N3 | C19 | 176.1° | 0.3° |
C16 | C18 | N3 | C23 | 5.8° | 174.1° |
C18 | C16 | C17 | H171 | 70.8° | 0.5° |
C18 | C16 | C17 | H172 | 179.7° | 119.2° |
C18 | C16 | C17 | H173 | 54.5° | 120.7° |
O4 | C18 | N3 | C19 | 3.7° | 180.0° |
O4 | C18 | N3 | C23 | 174.4° | 6.2° |
O4 | C18 | C16 | H16 | 122.3° | 119.9° |
C18 | N3 | C19 | C23 | 178.4° | 174.1° |
C18 | N3 | C19 | C20 | 140.0° | 135.7° |
C18 | N3 | C23 | C22 | 132.9° | 135.1° |
N3 | C18 | C16 | H16 | 58.0° | 59.8° |
C18 | N3 | C19 | H191 | 14.7° | 104.8° |
C18 | N3 | C19 | H192 | 94.7° | 12.8° |
C18 | N3 | C23 | H231 | 101.8° | 12.1° |
C18 | N3 | C23 | H232 | 7.7° | 105.4° |
N3 | C19 | C20 | H191 | 125.2° | 117.2° |
N3 | C19 | C20 | H192 | 125.3° | 123.5° |
N3 | C19 | C20 | O5 | 44.7° | 54.3° |
C19 | N3 | C23 | C22 | 48.8° | 50.4° |
N3 | C19 | H191 | H192 | 116.5° | 119.7° |
C19 | N3 | C23 | H231 | 76.5° | 173.4° |
C19 | N3 | C23 | H232 | 174.1° | 69.1° |
N3 | C19 | C20 | H201 | 80.6° | 67.2° |
C19 | C20 | O5 | H201 | 125.3° | 122.8° |
C19 | C20 | O5 | C22 | 56.8° | 61.6° |
C20 | C19 | N3 | C23 | 41.6° | 50.1° |
C20 | C19 | H191 | H192 | 116.5° | 120.8° |
C20 | O5 | C22 | C23 | 63.3° | 61.7° |
O5 | C20 | C19 | H191 | 169.9° | 62.8° |
O5 | C20 | C19 | H192 | 80.6° | 177.8° |
O5 | C22 | C23 | N3 | 58.6° | 54.8° |
O5 | C22 | C23 | H231 | 66.7° | 178.2° |
O5 | C22 | C23 | H232 | 176.1° | 62.5° |
C22 | O5 | C20 | H201 | 68.4° | 61.2° |
N3 | C23 | C22 | H231 | 125.3° | 123.4° |
N3 | C23 | C22 | H232 | 125.3° | 117.3° |
C23 | N3 | C19 | H191 | 166.9° | 69.3° |
C23 | N3 | C19 | H192 | 83.6° | 173.1° |
N3 | C23 | H231 | H232 | 117.4° | 116.5° |
C22 | C23 | H231 | H232 | 117.4° | 120.6° |
S6 | C1 | C2 | H2 | 179.1° | 180.0° |
S6 | C1 | CL1 | C2 | 178.4° | 180.0° |
S6 | C1 | C2 | C3 | 0.9° | 0.0° |
C1 | S6 | C4 | C3 | 1.1° | 0.0° |
S6 | C4 | C9 | C6 | 152.9° | 90.0° |
S6 | C4 | C3 | H3 | 179.2° | 179.9° |
S6 | C4 | C9 | H9C1 | 27.6° | 149.3° |
S6 | C4 | C9 | H9C2 | 81.8° | 33.5° |
C4 | S6 | C1 | CL1 | 179.7° | 180.0° |
C4 | S6 | C1 | C2 | 1.2° | 0.0° |
S6 | C4 | C3 | C2 | 0.8° | 0.0° |
C9 | C6 | S1 | H6C1 | 125.3° | 120.3° |
C9 | C6 | S1 | H6C2 | 125.2° | 124.3° |
C6 | C9 | H9C1 | H9C2 | 115.4° | 118.2° |
C9 | C6 | H6C1 | H6C2 | 112.6° | 123.1° |
C6 | C9 | C4 | C3 | 27.4° | 90.0° |
S1 | C6 | C9 | H9C1 | 47.9° | 57.4° |
S1 | C6 | C9 | H9C2 | 61.5° | 58.4° |
S1 | C6 | H6C1 | H6C2 | 112.5° | 114.6° |
C6 | S1 | N1 | H1 | 37.8° | 60.0° |
H2 | C2 | C3 | H3 | 0.1° | 0.0° |
H2 | C2 | C1 | CL1 | 0.6° | 0.0° |
H2 | C2 | C1 | C3 | 180.0° | 179.9° |
H2 | C2 | C3 | C4 | 179.9° | 180.0° |
H3 | C3 | C2 | C1 | 179.9° | 179.9° |
H3 | C3 | C2 | C4 | 180.0° | 180.0° |
H9C1 | C9 | C6 | H6C1 | 173.2° | 60.6° |
H9C1 | C9 | C6 | H6C2 | 77.3° | 178.7° |
H9C1 | C9 | C4 | C3 | 152.6° | 30.7° |
H9C2 | C9 | C6 | H6C1 | 63.7° | 176.4° |
H9C2 | C9 | C6 | H6C2 | 173.2° | 62.9° |
H9C2 | C9 | C4 | C3 | 97.9° | 146.5° |
H1 | N1 | C12 | H12 | 123.8° | 114.5° |
H12 | C12 | C13 | H131 | 127.8° | 89.6° |
H12 | C12 | C13 | H132 | 18.4° | 31.2° |
H131 | C13 | C14 | H141 | 2.4° | 88.9° |
H131 | C13 | C14 | H142 | 111.9° | 35.4° |
H132 | C13 | C14 | H141 | 107.0° | 30.6° |
H132 | C13 | C14 | H142 | 2.5° | 155.0° |
H16 | C16 | C17 | H171 | 172.8° | 121.7° |
H16 | C16 | C17 | H172 | 63.3° | 2.0° |
H16 | C16 | C17 | H173 | 61.9° | 118.1° |
CL1 | C1 | C2 | C3 | 179.4° | 180.0° |
C1 | C2 | C3 | C4 | 0.1° | 0.0° |
H171 | C17 | H172 | H173 | 118.3° | 115.9° |
H191 | C19 | C20 | H201 | 44.6° | 175.7° |
H192 | C19 | C20 | H201 | 154.1° | 56.3° |