701
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL1 | C1 | sing | 1.71Å | 1.81Å | |
C1 | C2 | doub | 1.38Å | 1.39Å | |
C2 | C3 | sing | 1.42Å | 1.41Å | |
C3 | C4 | doub | 1.36Å | 1.40Å | |
C4 | C9 | sing | 1.45Å | 1.50Å | |
C9 | C8 | sing | 1.51Å | 1.50Å | |
S1 | O2 | doub | 1.45Å | 1.44Å | |
S1 | O1 | doub | 1.45Å | 1.43Å | |
S1 | N1 | sing | 1.72Å | 1.59Å | |
N1 | C12 | sing | 1.47Å | 1.46Å | |
C12 | C13 | sing | 1.52Å | 1.54Å | |
C13 | C14 | sing | 1.52Å | 1.54Å | |
C12 | C15 | sing | 1.51Å | 1.50Å | |
C15 | O3 | doub | 1.22Å | 1.23Å | |
C14 | N2 | sing | 1.44Å | 1.47Å | |
C15 | N2 | sing | 1.39Å | 1.33Å | |
N2 | C16 | sing | 1.45Å | 1.46Å | |
C16 | C17 | sing | 1.51Å | 1.53Å | |
C16 | C18 | sing | 1.51Å | 1.50Å | |
C18 | O4 | doub | 1.23Å | 1.22Å | |
C18 | N3 | sing | 1.39Å | 1.34Å | |
N3 | C19 | sing | 1.47Å | 1.47Å | |
C19 | C20 | sing | 1.52Å | 1.51Å | |
C20 | O5 | sing | 1.43Å | 1.43Å | |
O5 | C22 | sing | 1.43Å | 1.42Å | |
N3 | C23 | sing | 1.46Å | 1.46Å | |
C22 | C23 | sing | 1.52Å | 1.52Å | |
C1 | S6 | sing | 1.71Å | 1.74Å | |
C4 | S6 | sing | 1.70Å | 1.79Å | |
C9 | C6 | doub | 1.35Å | 1.36Å | |
S1 | C6 | sing | 1.73Å | 1.60Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H8C1 | sing | 1.10Å | 1.10Å | |
C8 | H8C2 | sing | 1.10Å | 1.10Å | |
C8 | H8C3 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.08Å | |
N1 | H1 | sing | 1.03Å | 1.00Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.10Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.10Å | 1.10Å | |
C17 | H172 | sing | 1.10Å | 1.10Å | |
C17 | H173 | sing | 1.10Å | 1.10Å | |
C19 | H191 | sing | 1.10Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.10Å | 1.10Å | |
C20 | H201 | sing | 1.10Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.10Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C1 | C2 | 127.5° | 127.8° |
CL1 | C1 | S6 | 116.4° | 120.1° |
C1 | C2 | C3 | 109.9° | 112.0° |
C2 | C1 | S6 | 116.1° | 112.0° |
C1 | C2 | H2 | 125.1° | 123.7° |
C2 | C3 | C4 | 114.6° | 111.0° |
C3 | C2 | H2 | 125.1° | 124.3° |
C2 | C3 | H3 | 122.7° | 124.1° |
C3 | C4 | C9 | 130.6° | 127.4° |
C3 | C4 | S6 | 111.0° | 114.1° |
C4 | C3 | H3 | 122.7° | 124.9° |
C4 | C9 | C8 | 119.5° | 120.8° |
C9 | C4 | S6 | 118.3° | 118.4° |
C4 | C9 | C6 | 116.2° | 115.7° |
C8 | C9 | C6 | 124.3° | 123.5° |
C9 | C8 | H8C1 | 109.5° | 110.2° |
C9 | C8 | H8C2 | 109.5° | 110.0° |
C9 | C8 | H8C3 | 109.4° | 113.3° |
O2 | S1 | O1 | 110.1° | 119.6° |
O2 | S1 | N1 | 110.4° | 108.1° |
O2 | S1 | C6 | 104.3° | 108.3° |
O1 | S1 | N1 | 108.3° | 107.4° |
O1 | S1 | C6 | 111.7° | 107.7° |
S1 | N1 | C12 | 119.2° | 118.1° |
N1 | S1 | C6 | 112.0° | 104.7° |
S1 | N1 | H1 | 106.4° | 115.7° |
N1 | C12 | C13 | 113.9° | 111.4° |
N1 | C12 | C15 | 113.6° | 106.8° |
C12 | N1 | H1 | 106.4° | 113.6° |
N1 | C12 | H12 | 101.7° | 110.4° |
C12 | C13 | C14 | 107.4° | 104.3° |
C13 | C12 | C15 | 103.8° | 104.1° |
C13 | C12 | H12 | 111.9° | 112.4° |
C12 | C13 | H131 | 110.2° | 114.1° |
C12 | C13 | H132 | 110.6° | 109.1° |
C13 | C14 | N2 | 100.1° | 103.4° |
C14 | C13 | H131 | 110.2° | 112.4° |
C14 | C13 | H132 | 110.6° | 109.0° |
C13 | C14 | H141 | 112.7° | 112.3° |
C13 | C14 | H142 | 114.6° | 112.0° |
C12 | C15 | O3 | 124.8° | 124.8° |
C12 | C15 | N2 | 107.6° | 107.1° |
C15 | C12 | H12 | 112.2° | 111.5° |
O3 | C15 | N2 | 127.6° | 128.0° |
C14 | N2 | C15 | 118.2° | 112.9° |
C14 | N2 | C16 | 118.7° | 121.4° |
N2 | C14 | H141 | 112.7° | 110.6° |
N2 | C14 | H142 | 114.6° | 108.4° |
C15 | N2 | C16 | 123.2° | 125.3° |
N2 | C16 | C17 | 109.9° | 112.3° |
N2 | C16 | C18 | 112.6° | 104.4° |
N2 | C16 | H16 | 108.0° | 108.7° |
C17 | C16 | C18 | 112.1° | 110.7° |
C17 | C16 | H16 | 108.5° | 111.9° |
C16 | C17 | H171 | 109.5° | 111.9° |
C16 | C17 | H172 | 109.5° | 110.3° |
C16 | C17 | H173 | 109.5° | 111.1° |
C16 | C18 | O4 | 118.7° | 119.4° |
C16 | C18 | N3 | 118.6° | 116.5° |
C18 | C16 | H16 | 105.6° | 108.5° |
O4 | C18 | N3 | 122.6° | 124.1° |
C18 | N3 | C19 | 124.4° | 125.4° |
C18 | N3 | C23 | 120.0° | 120.0° |
N3 | C19 | C20 | 106.2° | 110.2° |
C19 | N3 | C23 | 115.6° | 114.3° |
N3 | C19 | H191 | 110.6° | 106.4° |
N3 | C19 | H192 | 111.3° | 111.3° |
C19 | C20 | O5 | 108.6° | 110.4° |
C20 | C19 | H191 | 110.6° | 110.2° |
C20 | C19 | H192 | 111.3° | 110.4° |
C19 | C20 | H201 | 109.8° | 111.4° |
C19 | C20 | H202 | 109.9° | 110.1° |
C20 | O5 | C22 | 110.6° | 111.0° |
O5 | C20 | H201 | 109.7° | 109.2° |
O5 | C20 | H202 | 109.9° | 107.9° |
O5 | C22 | C23 | 105.9° | 110.2° |
O5 | C22 | H221 | 110.7° | 107.9° |
O5 | C22 | H222 | 111.5° | 109.2° |
N3 | C23 | C22 | 105.3° | 110.4° |
N3 | C23 | H231 | 110.9° | 111.2° |
N3 | C23 | H232 | 111.8° | 106.4° |
C22 | C23 | H231 | 110.9° | 110.4° |
C22 | C23 | H232 | 111.8° | 110.1° |
C23 | C22 | H221 | 110.7° | 110.1° |
C23 | C22 | H222 | 111.4° | 111.4° |
C1 | S6 | C4 | 88.4° | 90.8° |
C9 | C6 | S1 | 127.6° | 121.1° |
C9 | C6 | H6 | 116.2° | 122.2° |
S1 | C6 | H6 | 116.2° | 116.6° |
H8C1 | C8 | H8C2 | 109.5° | 108.1° |
H8C1 | C8 | H8C3 | 109.5° | 108.8° |
H8C2 | C8 | H8C3 | 109.5° | 106.3° |
H131 | C13 | H132 | 107.9° | 107.9° |
H141 | C14 | H142 | 102.6° | 110.0° |
H171 | C17 | H172 | 109.5° | 107.6° |
H171 | C17 | H173 | 109.5° | 107.5° |
H172 | C17 | H173 | 109.5° | 108.3° |
H191 | C19 | H192 | 107.0° | 108.1° |
H231 | C23 | H232 | 106.3° | 108.1° |
H201 | C20 | H202 | 108.8° | 107.8° |
H221 | C22 | H222 | 106.8° | 107.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C1 | C2 | S6 | 179.4° | 179.9° |
CL1 | C1 | C2 | C3 | 179.4° | 179.9° |
CL1 | C1 | S6 | C4 | 179.8° | 180.0° |
CL1 | C1 | C2 | H2 | 0.5° | 0.1° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 1.1° | 0.0° |
C2 | C1 | S6 | C4 | 0.7° | 0.0° |
C1 | C2 | C3 | H3 | 178.9° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C9 | 178.4° | 179.9° |
C3 | C2 | C1 | S6 | 1.1° | 0.0° |
C2 | C3 | C4 | S6 | 0.6° | 0.1° |
C3 | C4 | C9 | S6 | 177.6° | 179.9° |
C3 | C4 | C9 | C8 | 155.3° | 90.7° |
C3 | C4 | S6 | C1 | 0.0° | 0.1° |
C3 | C4 | C9 | C6 | 25.1° | 90.0° |
C4 | C3 | C2 | H2 | 178.9° | 179.9° |
C4 | C9 | C8 | C6 | 179.6° | 179.3° |
C9 | C4 | S6 | C1 | 178.1° | 179.9° |
C4 | C9 | C6 | S1 | 178.6° | 178.3° |
C9 | C4 | C3 | H3 | 1.6° | 0.1° |
C4 | C9 | C8 | H8C1 | 94.5° | 84.6° |
C4 | C9 | C8 | H8C2 | 25.5° | 34.4° |
C4 | C9 | C8 | H8C3 | 145.5° | 153.2° |
C4 | C9 | C6 | H6 | 1.4° | 0.1° |
C8 | C9 | C4 | S6 | 27.1° | 89.5° |
C8 | C9 | C6 | S1 | 1.0° | 1.0° |
C9 | C8 | H8C1 | H8C2 | 120.0° | 120.2° |
C9 | C8 | H8C1 | H8C3 | 119.9° | 124.8° |
C9 | C8 | H8C2 | H8C3 | 120.0° | 123.0° |
C8 | C9 | C6 | H6 | 179.0° | 179.4° |
O2 | S1 | O1 | N1 | 120.8° | 123.6° |
O2 | S1 | O1 | C6 | 115.3° | 124.1° |
O2 | S1 | N1 | C6 | 115.8° | 115.3° |
O2 | S1 | N1 | C12 | 41.4° | 35.9° |
O2 | S1 | C6 | C9 | 177.0° | 64.9° |
O2 | S1 | C6 | H6 | 3.0° | 113.7° |
O2 | S1 | N1 | H1 | 78.6° | 175.3° |
O1 | S1 | N1 | C6 | 123.6° | 114.3° |
O1 | S1 | N1 | C12 | 162.1° | 166.2° |
O1 | S1 | C6 | C9 | 64.1° | 65.9° |
O1 | S1 | C6 | H6 | 115.9° | 115.6° |
O1 | S1 | N1 | H1 | 42.0° | 54.3° |
S1 | N1 | C12 | H1 | 120.0° | 140.3° |
S1 | N1 | C12 | C13 | 128.4° | 95.6° |
S1 | N1 | C12 | C15 | 113.0° | 151.4° |
N1 | S1 | C6 | C9 | 57.5° | 180.0° |
N1 | S1 | C6 | H6 | 122.5° | 1.5° |
S1 | N1 | C12 | H12 | 7.8° | 30.0° |
N1 | C12 | C13 | C15 | 124.1° | 114.7° |
N1 | C12 | C13 | H12 | 114.7° | 124.5° |
N1 | C12 | C13 | C14 | 141.1° | 88.0° |
N1 | C12 | C15 | H12 | 114.7° | 120.7° |
N1 | C12 | C15 | O3 | 41.0° | 75.4° |
N1 | C12 | C15 | N2 | 139.4° | 102.3° |
C12 | N1 | S1 | C6 | 74.3° | 79.4° |
N1 | C12 | C13 | H131 | 98.9° | 34.9° |
N1 | C12 | C13 | H132 | 20.3° | 155.6° |
C12 | C13 | C14 | H131 | 120.0° | 124.1° |
C12 | C13 | C14 | H132 | 120.8° | 116.4° |
C13 | C12 | C15 | H12 | 121.0° | 121.4° |
C13 | C12 | C15 | O3 | 165.2° | 166.7° |
C12 | C13 | C14 | N2 | 12.3° | 27.8° |
C13 | C12 | C15 | N2 | 15.2° | 15.6° |
C13 | C12 | N1 | H1 | 8.4° | 124.1° |
C12 | C13 | H131 | H132 | 120.8° | 121.4° |
C12 | C13 | C14 | H141 | 107.6° | 147.0° |
C12 | C13 | C14 | H142 | 135.5° | 88.7° |
C14 | C13 | C12 | C15 | 17.0° | 26.7° |
C13 | C14 | N2 | H141 | 120.0° | 120.4° |
C13 | C14 | N2 | H142 | 123.2° | 119.0° |
C13 | C14 | N2 | C15 | 2.9° | 19.3° |
C13 | C14 | N2 | C16 | 177.9° | 167.6° |
C14 | C13 | C12 | H12 | 104.2° | 147.5° |
C14 | C13 | H131 | H132 | 120.9° | 120.2° |
C13 | C14 | H141 | H142 | 123.8° | 125.4° |
C12 | C15 | O3 | N2 | 179.5° | 177.2° |
C12 | C15 | N2 | C14 | 8.1° | 2.4° |
C12 | C15 | N2 | C16 | 171.1° | 175.1° |
C15 | C12 | N1 | H1 | 127.0° | 11.1° |
C15 | C12 | C13 | H131 | 137.0° | 149.6° |
C15 | C12 | C13 | H132 | 103.8° | 89.7° |
O3 | C15 | N2 | C14 | 172.4° | 175.2° |
O3 | C15 | N2 | C16 | 8.4° | 2.5° |
O3 | C15 | C12 | H12 | 73.7° | 45.3° |
C14 | N2 | C15 | C16 | 179.2° | 172.7° |
C14 | N2 | C16 | C17 | 80.7° | 116.5° |
C14 | N2 | C16 | C18 | 45.0° | 123.5° |
N2 | C14 | C13 | H131 | 132.3° | 151.9° |
N2 | C14 | C13 | H132 | 108.5° | 88.5° |
N2 | C14 | H141 | H142 | 123.8° | 119.7° |
C14 | N2 | C16 | H16 | 161.1° | 7.9° |
C15 | N2 | C16 | C17 | 98.5° | 55.7° |
C15 | N2 | C16 | C18 | 135.8° | 64.4° |
N2 | C15 | C12 | H12 | 105.8° | 137.0° |
C15 | N2 | C14 | H141 | 117.1° | 139.7° |
C15 | N2 | C14 | H142 | 126.1° | 99.7° |
C15 | N2 | C16 | H16 | 19.7° | 180.0° |
N2 | C16 | C17 | C18 | 126.0° | 116.3° |
N2 | C16 | C17 | H16 | 117.8° | 122.6° |
N2 | C16 | C18 | H16 | 117.5° | 115.8° |
N2 | C16 | C18 | O4 | 115.5° | 4.2° |
N2 | C16 | C18 | N3 | 61.7° | 175.6° |
C16 | N2 | C14 | H141 | 62.1° | 47.3° |
C16 | N2 | C14 | H142 | 54.7° | 73.4° |
N2 | C16 | C17 | H171 | 128.8° | 115.7° |
N2 | C16 | C17 | H172 | 8.8° | 124.5° |
N2 | C16 | C17 | H173 | 111.2° | 4.4° |
C17 | C16 | C18 | H16 | 118.0° | 123.1° |
C17 | C16 | C18 | O4 | 9.0° | 116.9° |
C17 | C16 | C18 | N3 | 173.8° | 63.3° |
C16 | C17 | H171 | H172 | 120.0° | 121.3° |
C16 | C17 | H171 | H173 | 120.0° | 122.2° |
C16 | C17 | H172 | H173 | 120.0° | 121.8° |
C16 | C18 | O4 | N3 | 177.0° | 179.7° |
C16 | C18 | N3 | C19 | 5.1° | 0.3° |
C16 | C18 | N3 | C23 | 177.7° | 174.1° |
C18 | C16 | C17 | H171 | 105.2° | 0.5° |
C18 | C16 | C17 | H172 | 134.7° | 119.2° |
C18 | C16 | C17 | H173 | 14.8° | 120.7° |
O4 | C18 | N3 | C19 | 172.0° | 180.0° |
O4 | C18 | N3 | C23 | 5.3° | 6.2° |
O4 | C18 | C16 | H16 | 127.0° | 119.9° |
C18 | N3 | C19 | C23 | 177.3° | 174.1° |
C18 | N3 | C19 | C20 | 126.9° | 135.7° |
C18 | N3 | C23 | C22 | 122.9° | 135.1° |
N3 | C18 | C16 | H16 | 55.8° | 59.8° |
C18 | N3 | C19 | H191 | 113.1° | 104.8° |
C18 | N3 | C19 | H192 | 5.7° | 12.8° |
C18 | N3 | C23 | H231 | 2.9° | 12.1° |
C18 | N3 | C23 | H232 | 115.5° | 105.4° |
N3 | C19 | C20 | H191 | 120.0° | 117.2° |
N3 | C19 | C20 | H192 | 121.3° | 123.5° |
N3 | C19 | C20 | O5 | 55.0° | 54.3° |
C19 | N3 | C23 | C22 | 59.6° | 50.4° |
N3 | C19 | H191 | H192 | 121.3° | 119.7° |
C19 | N3 | C23 | H231 | 179.6° | 173.4° |
C19 | N3 | C23 | H232 | 61.9° | 69.1° |
N3 | C19 | C20 | H201 | 175.1° | 67.2° |
N3 | C19 | C20 | H202 | 65.3° | 173.4° |
C19 | C20 | O5 | H201 | 120.0° | 122.8° |
C19 | C20 | O5 | H202 | 120.3° | 120.4° |
C19 | C20 | O5 | C22 | 66.7° | 61.6° |
C20 | C19 | N3 | C23 | 55.7° | 50.1° |
C20 | C19 | H191 | H192 | 121.3° | 120.8° |
C19 | C20 | H201 | H202 | 120.3° | 120.9° |
C20 | O5 | C22 | C23 | 69.8° | 61.7° |
O5 | C20 | C19 | H191 | 64.9° | 62.8° |
O5 | C20 | C19 | H192 | 176.3° | 177.8° |
O5 | C20 | H201 | H202 | 120.3° | 116.9° |
C20 | O5 | C22 | H221 | 170.2° | 178.1° |
C20 | O5 | C22 | H222 | 51.5° | 61.0° |
O5 | C22 | C23 | N3 | 62.5° | 54.8° |
O5 | C22 | C23 | H221 | 120.0° | 118.9° |
O5 | C22 | C23 | H222 | 121.4° | 121.4° |
O5 | C22 | C23 | H231 | 177.5° | 178.2° |
O5 | C22 | C23 | H232 | 59.1° | 62.5° |
C22 | O5 | C20 | H201 | 173.3° | 61.2° |
C22 | O5 | C20 | H202 | 53.7° | 178.1° |
O5 | C22 | H221 | H222 | 121.5° | 117.9° |
N3 | C23 | C22 | H231 | 120.0° | 123.4° |
N3 | C23 | C22 | H232 | 121.6° | 117.3° |
C23 | N3 | C19 | H191 | 64.3° | 69.3° |
C23 | N3 | C19 | H192 | 177.0° | 173.1° |
N3 | C23 | H231 | H232 | 121.7° | 116.5° |
N3 | C23 | C22 | H221 | 177.5° | 173.8° |
N3 | C23 | C22 | H222 | 58.9° | 66.6° |
C22 | C23 | H231 | H232 | 121.7° | 120.6° |
C23 | C22 | H221 | H222 | 121.4° | 121.7° |
S6 | C1 | C2 | H2 | 178.9° | 179.8° |
S6 | C4 | C9 | C6 | 152.5° | 89.8° |
S6 | C4 | C3 | H3 | 179.4° | 179.9° |
C9 | C6 | S1 | H6 | 180.0° | 178.5° |
C6 | C9 | C8 | H8C1 | 85.9° | 94.6° |
C6 | C9 | C8 | H8C2 | 154.0° | 146.3° |
C6 | C9 | C8 | H8C3 | 34.0° | 27.5° |
C6 | S1 | N1 | H1 | 165.6° | 60.0° |
H2 | C2 | C3 | H3 | 1.1° | 0.1° |
H8C1 | C8 | H8C2 | H8C3 | 120.0° | 116.6° |
H1 | N1 | C12 | H12 | 112.2° | 110.3° |
H12 | C12 | C13 | H131 | 15.8° | 89.6° |
H12 | C12 | C13 | H132 | 135.0° | 31.2° |
H131 | C13 | C14 | H141 | 12.4° | 88.9° |
H131 | C13 | C14 | H142 | 104.5° | 35.4° |
H132 | C13 | C14 | H141 | 131.5° | 30.6° |
H132 | C13 | C14 | H142 | 14.7° | 155.0° |
H16 | C16 | C17 | H171 | 10.9° | 121.7° |
H16 | C16 | C17 | H172 | 109.1° | 2.0° |
H16 | C16 | C17 | H173 | 130.9° | 118.1° |
H171 | C17 | H172 | H173 | 120.0° | 115.9° |
H191 | C19 | C20 | H201 | 55.1° | 175.7° |
H191 | C19 | C20 | H202 | 174.7° | 56.2° |
H192 | C19 | C20 | H201 | 63.7° | 56.3° |
H192 | C19 | C20 | H202 | 56.0° | 63.2° |
H231 | C23 | C22 | H221 | 57.5° | 62.9° |
H231 | C23 | C22 | H222 | 61.1° | 56.8° |
H232 | C23 | C22 | H221 | 60.9° | 56.5° |
H232 | C23 | C22 | H222 | 179.5° | 176.1° |