ZX0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S1 | O2 | sing | 1.52Å | 1.45Å | |
S1 | O3 | doub | 1.42Å | 1.45Å | |
S1 | O4 | doub | 1.42Å | 1.45Å | |
S1 | N5 | sing | 1.66Å | 1.71Å | |
N5 | C6 | sing | 1.46Å | 1.48Å | |
C6 | C7 | sing | 1.55Å | 1.52Å | |
C6 | C10 | sing | 1.54Å | 1.50Å | |
C7 | C8 | sing | 1.55Å | 1.52Å | |
C8 | N9 | sing | 1.47Å | 1.44Å | |
N9 | C10 | sing | 1.47Å | 1.43Å | |
N9 | C13 | sing | 1.35Å | 1.37Å | |
C10 | C11 | sing | 1.51Å | 1.50Å | |
C11 | O12 | doub | 1.21Å | 1.23Å | |
C11 | OX0 | sing | 1.34Å | 1.59Å | |
C13 | O14 | doub | 1.22Å | 1.22Å | |
C13 | N15 | sing | 1.35Å | 1.37Å | |
N15 | C16 | sing | 1.46Å | 1.44Å | |
C16 | C17 | sing | 1.46Å | 1.51Å | |
C16 | C22 | sing | 1.54Å | 1.52Å | |
C17 | C18 | sing | 1.54Å | 1.51Å | |
C18 | C19 | sing | 1.50Å | 1.52Å | |
C19 | N20 | sing | 1.48Å | 1.49Å | |
N20 | C21 | sing | 1.48Å | 1.49Å | |
C21 | C22 | sing | 1.50Å | 1.51Å | |
O2 | H2 | sing | 0.97Å | 0.95Å | |
N5 | H5 | sing | 0.97Å | 1.00Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H71C | sing | 1.09Å | 1.10Å | |
C7 | H72C | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C8 | H81C | sing | 1.09Å | 1.10Å | |
C8 | H82C | sing | 1.09Å | 1.10Å | |
OX0 | HX0 | sing | 0.97Å | 0.95Å | |
N15 | H15 | sing | 0.97Å | 1.00Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
N20 | H20 | sing | 1.01Å | 1.00Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | S1 | O3 | 114.7° | 106.4° |
O2 | S1 | O4 | 111.6° | 106.4° |
O2 | S1 | N5 | 105.1° | 107.2° |
S1 | O2 | H2 | 109.5° | 114.0° |
O3 | S1 | O4 | 114.0° | 123.2° |
O3 | S1 | N5 | 106.0° | 106.4° |
O4 | S1 | N5 | 104.2° | 106.4° |
S1 | N5 | C6 | 118.0° | 120.0° |
S1 | N5 | H5 | 106.7° | 119.9° |
N5 | C6 | C7 | 112.9° | 110.7° |
N5 | C6 | C10 | 105.4° | 110.7° |
C6 | N5 | H5 | 106.7° | 120.0° |
N5 | C6 | H6 | 108.4° | 110.6° |
C7 | C6 | C10 | 104.3° | 103.0° |
C6 | C7 | C8 | 105.0° | 101.6° |
C7 | C6 | H6 | 109.4° | 110.7° |
C6 | C7 | H71C | 111.0° | 111.0° |
C6 | C7 | H72C | 111.9° | 111.0° |
C6 | C10 | N9 | 105.4° | 107.3° |
C6 | C10 | C11 | 105.3° | 109.9° |
C10 | C6 | H6 | 116.5° | 110.9° |
C6 | C10 | H10 | 113.8° | 109.9° |
C7 | C8 | N9 | 104.2° | 104.8° |
C8 | C7 | H71C | 111.0° | 111.0° |
C8 | C7 | H72C | 111.9° | 111.0° |
C7 | C8 | H81C | 111.3° | 110.3° |
C7 | C8 | H82C | 112.4° | 110.4° |
C8 | N9 | C10 | 113.0° | 108.7° |
C8 | N9 | C13 | 127.0° | 125.7° |
N9 | C8 | H81C | 111.3° | 110.4° |
N9 | C8 | H82C | 112.4° | 110.3° |
C10 | N9 | C13 | 119.3° | 125.7° |
N9 | C10 | C11 | 107.0° | 109.8° |
N9 | C10 | H10 | 112.3° | 109.8° |
N9 | C13 | O14 | 121.3° | 120.0° |
N9 | C13 | N15 | 113.9° | 120.0° |
C10 | C11 | O12 | 130.1° | 120.0° |
C10 | C11 | OX0 | 112.0° | 119.9° |
C11 | C10 | H10 | 112.4° | 110.0° |
O12 | C11 | OX0 | 117.9° | 120.1° |
C11 | OX0 | HX0 | 109.5° | 116.9° |
O14 | C13 | N15 | 124.8° | 119.9° |
C13 | N15 | C16 | 119.9° | 120.0° |
C13 | N15 | H15 | 120.0° | 120.0° |
N15 | C16 | C17 | 107.2° | 109.0° |
N15 | C16 | C22 | 108.1° | 109.0° |
C16 | N15 | H15 | 120.0° | 120.0° |
N15 | C16 | H16 | 113.4° | 108.9° |
C17 | C16 | C22 | 113.7° | 112.2° |
C16 | C17 | C18 | 111.3° | 112.2° |
C17 | C16 | H16 | 107.8° | 108.9° |
C16 | C17 | H171 | 108.9° | 108.9° |
C16 | C17 | H172 | 108.4° | 109.0° |
C16 | C22 | C21 | 112.8° | 108.5° |
C22 | C16 | H16 | 106.9° | 108.8° |
C16 | C22 | H221 | 108.4° | 109.6° |
C16 | C22 | H222 | 107.6° | 109.7° |
C17 | C18 | C19 | 110.7° | 108.5° |
C18 | C17 | H171 | 108.9° | 108.9° |
C18 | C17 | H172 | 108.5° | 108.9° |
C17 | C18 | H181 | 109.0° | 109.6° |
C17 | C18 | H182 | 108.8° | 109.6° |
C18 | C19 | N20 | 111.9° | 112.8° |
C19 | C18 | H181 | 109.0° | 109.6° |
C19 | C18 | H182 | 108.8° | 109.6° |
C18 | C19 | H191 | 108.7° | 108.8° |
C18 | C19 | H192 | 108.2° | 108.8° |
C19 | N20 | C21 | 116.4° | 114.7° |
N20 | C19 | H191 | 108.7° | 108.8° |
N20 | C19 | H192 | 108.1° | 108.8° |
C19 | N20 | H20 | 107.2° | 111.0° |
N20 | C21 | C22 | 107.1° | 112.8° |
C21 | N20 | H20 | 107.2° | 111.0° |
N20 | C21 | H211 | 110.3° | 108.8° |
N20 | C21 | H212 | 110.8° | 108.8° |
C21 | C22 | H221 | 108.4° | 109.6° |
C21 | C22 | H222 | 107.6° | 109.7° |
C22 | C21 | H211 | 110.3° | 108.8° |
C22 | C21 | H212 | 110.8° | 108.8° |
H71C | C7 | H72C | 106.1° | 110.9° |
H81C | C8 | H82C | 105.5° | 110.4° |
H171 | C17 | H172 | 110.9° | 108.8° |
H221 | C22 | H222 | 112.1° | 109.8° |
H181 | C18 | H182 | 110.5° | 109.8° |
H191 | C19 | H192 | 111.4° | 108.7° |
H211 | C21 | H212 | 107.6° | 108.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | S1 | O3 | O4 | 130.4° | 123.0° |
O2 | S1 | O3 | N5 | 115.5° | 114.1° |
O2 | S1 | O4 | N5 | 113.0° | 114.1° |
O2 | S1 | N5 | C6 | 81.4° | 65.0° |
O2 | S1 | N5 | H5 | 158.6° | 115.0° |
O3 | S1 | O4 | N5 | 115.1° | 122.9° |
O3 | S1 | N5 | C6 | 40.4° | 48.5° |
O3 | S1 | O2 | H2 | 35.9° | 66.4° |
O3 | S1 | N5 | H5 | 79.6° | 131.5° |
O4 | S1 | N5 | C6 | 161.1° | 178.5° |
O4 | S1 | O2 | H2 | 167.4° | 66.5° |
O4 | S1 | N5 | H5 | 41.0° | 1.4° |
S1 | N5 | C6 | H5 | 120.0° | 180.0° |
S1 | N5 | C6 | C7 | 64.1° | 96.5° |
S1 | N5 | C6 | C10 | 177.2° | 150.0° |
N5 | S1 | O2 | H2 | 80.1° | 179.9° |
S1 | N5 | C6 | H6 | 57.4° | 26.7° |
N5 | C6 | C7 | C10 | 113.9° | 118.4° |
N5 | C6 | C7 | H6 | 120.8° | 123.1° |
N5 | C6 | C10 | H6 | 120.2° | 123.2° |
N5 | C6 | C7 | C8 | 142.3° | 82.9° |
N5 | C6 | C10 | N9 | 144.2° | 96.2° |
N5 | C6 | C10 | C11 | 31.3° | 23.2° |
N5 | C6 | C7 | H71C | 22.3° | 35.2° |
N5 | C6 | C7 | H72C | 96.1° | 159.0° |
N5 | C6 | C10 | H10 | 92.3° | 144.4° |
C7 | C6 | C10 | H6 | 120.7° | 118.5° |
C6 | C7 | C8 | H71C | 120.0° | 118.1° |
C6 | C7 | C8 | H72C | 121.6° | 118.0° |
C6 | C7 | C8 | N9 | 21.0° | 37.0° |
C7 | C6 | C10 | N9 | 25.1° | 22.2° |
C7 | C6 | C10 | C11 | 87.8° | 141.6° |
C7 | C6 | N5 | H5 | 175.9° | 83.5° |
C6 | C7 | H71C | H72C | 121.8° | 123.8° |
C7 | C6 | C10 | H10 | 148.6° | 97.2° |
C6 | C7 | C8 | H81C | 141.0° | 81.9° |
C6 | C7 | C8 | H82C | 101.0° | 155.8° |
C10 | C6 | C7 | C8 | 28.4° | 35.5° |
C6 | C10 | N9 | C8 | 12.5° | 1.1° |
C6 | C10 | N9 | C11 | 111.7° | 119.4° |
C6 | C10 | N9 | H10 | 124.5° | 119.5° |
C6 | C10 | N9 | C13 | 176.5° | 179.0° |
C6 | C10 | C11 | H10 | 124.5° | 121.2° |
C6 | C10 | C11 | O12 | 73.2° | 100.0° |
C6 | C10 | C11 | OX0 | 109.1° | 80.0° |
C10 | C6 | N5 | H5 | 62.7° | 30.0° |
C10 | C6 | C7 | H71C | 91.6° | 153.6° |
C10 | C6 | C7 | H72C | 150.1° | 82.6° |
C7 | C8 | N9 | H81C | 120.0° | 118.8° |
C7 | C8 | N9 | H82C | 121.9° | 118.8° |
C7 | C8 | N9 | C10 | 5.5° | 24.1° |
C7 | C8 | N9 | C13 | 164.6° | 155.9° |
C8 | C7 | C6 | H6 | 96.9° | 154.1° |
C8 | C7 | H71C | H72C | 121.8° | 124.0° |
C7 | C8 | H81C | H82C | 122.1° | 122.3° |
C8 | N9 | C10 | C13 | 170.9° | 179.9° |
C8 | N9 | C10 | C11 | 99.2° | 118.4° |
C8 | N9 | C13 | O14 | 160.3° | 180.0° |
C8 | N9 | C13 | N15 | 20.5° | 0.1° |
N9 | C8 | C7 | H71C | 99.0° | 155.1° |
N9 | C8 | C7 | H72C | 142.6° | 81.0° |
C8 | N9 | C10 | H10 | 137.0° | 120.5° |
N9 | C8 | H81C | H82C | 122.2° | 122.3° |
N9 | C10 | C11 | H10 | 123.7° | 121.0° |
N9 | C10 | C11 | O12 | 38.6° | 17.8° |
N9 | C10 | C11 | OX0 | 139.1° | 162.2° |
C10 | N9 | C13 | O14 | 9.3° | 0.0° |
C10 | N9 | C13 | N15 | 170.0° | 180.0° |
N9 | C10 | C6 | H6 | 95.6° | 140.6° |
C10 | N9 | C8 | H81C | 125.5° | 94.7° |
C10 | N9 | C8 | H82C | 116.5° | 143.0° |
C13 | N9 | C10 | C11 | 71.7° | 61.6° |
N9 | C13 | O14 | N15 | 179.2° | 180.0° |
N9 | C13 | N15 | C16 | 170.5° | 180.0° |
C13 | N9 | C10 | H10 | 52.1° | 59.5° |
C13 | N9 | C8 | H81C | 44.6° | 85.2° |
C13 | N9 | C8 | H82C | 73.4° | 37.1° |
N9 | C13 | N15 | H15 | 9.5° | 0.0° |
C10 | C11 | O12 | OX0 | 177.6° | 180.0° |
C11 | C10 | C6 | H6 | 151.5° | 100.0° |
C10 | C11 | OX0 | HX0 | 178.0° | 180.0° |
O12 | C11 | C10 | H10 | 162.3° | 138.8° |
O12 | C11 | OX0 | HX0 | 0.0° | 0.0° |
OX0 | C11 | C10 | H10 | 15.4° | 41.2° |
O14 | C13 | N15 | C16 | 10.3° | 0.0° |
O14 | C13 | N15 | H15 | 169.7° | 180.0° |
C13 | N15 | C16 | H15 | 180.0° | 180.0° |
C13 | N15 | C16 | C17 | 115.8° | 155.0° |
C13 | N15 | C16 | C22 | 121.2° | 82.3° |
C13 | N15 | C16 | H16 | 3.0° | 36.3° |
N15 | C16 | C17 | C22 | 119.4° | 120.7° |
N15 | C16 | C17 | H16 | 122.3° | 118.7° |
N15 | C16 | C22 | H16 | 122.3° | 118.6° |
N15 | C16 | C17 | C18 | 178.8° | 178.2° |
N15 | C16 | C22 | C21 | 178.0° | 160.8° |
N15 | C16 | C17 | H171 | 58.8° | 57.5° |
N15 | C16 | C17 | H172 | 62.0° | 61.1° |
N15 | C16 | C22 | H221 | 58.0° | 79.6° |
N15 | C16 | C22 | H222 | 63.4° | 41.0° |
C17 | C16 | C22 | H16 | 118.8° | 120.6° |
C16 | C17 | C18 | H171 | 120.0° | 120.7° |
C16 | C17 | C18 | H172 | 119.2° | 120.7° |
C16 | C17 | C18 | C19 | 93.3° | 78.5° |
C17 | C16 | C22 | C21 | 59.1° | 78.5° |
C17 | C16 | N15 | H15 | 64.2° | 25.0° |
C16 | C17 | H171 | H172 | 119.2° | 118.7° |
C17 | C16 | C22 | H221 | 60.9° | 41.2° |
C17 | C16 | C22 | H222 | 177.7° | 161.7° |
C16 | C17 | C18 | H181 | 26.7° | 41.2° |
C16 | C17 | C18 | H182 | 147.3° | 161.8° |
C22 | C16 | C17 | C18 | 61.8° | 61.1° |
C16 | C22 | C21 | N20 | 88.5° | 93.7° |
C16 | C22 | C21 | H221 | 120.0° | 119.7° |
C16 | C22 | C21 | H222 | 118.6° | 119.8° |
C22 | C16 | N15 | H15 | 58.8° | 97.7° |
C22 | C16 | C17 | H171 | 178.2° | 178.2° |
C22 | C16 | C17 | H172 | 57.4° | 59.6° |
C16 | C22 | H221 | H222 | 118.6° | 120.5° |
C16 | C22 | C21 | H211 | 31.5° | 27.2° |
C16 | C22 | C21 | H212 | 150.6° | 145.4° |
C17 | C18 | C19 | H181 | 120.0° | 119.7° |
C17 | C18 | C19 | H182 | 119.5° | 119.7° |
C17 | C18 | C19 | N20 | 70.0° | 93.7° |
C18 | C17 | C16 | H16 | 56.5° | 59.5° |
C18 | C17 | H171 | H172 | 119.3° | 118.6° |
C17 | C18 | H181 | H182 | 119.5° | 120.5° |
C17 | C18 | C19 | H191 | 170.0° | 145.4° |
C17 | C18 | C19 | H192 | 49.0° | 27.2° |
C18 | C19 | N20 | H191 | 120.0° | 120.9° |
C18 | C19 | N20 | H192 | 119.0° | 120.9° |
C18 | C19 | N20 | C21 | 11.5° | 41.9° |
C19 | C18 | C17 | H171 | 146.7° | 160.8° |
C19 | C18 | C17 | H172 | 25.9° | 42.2° |
C19 | C18 | H181 | H182 | 119.5° | 120.5° |
C18 | C19 | H191 | H192 | 119.0° | 118.3° |
C18 | C19 | N20 | H20 | 131.5° | 84.8° |
C19 | N20 | C21 | H20 | 120.0° | 126.8° |
C19 | N20 | C21 | C22 | 83.6° | 41.9° |
N20 | C19 | C18 | H181 | 50.0° | 25.9° |
N20 | C19 | C18 | H182 | 170.5° | 146.6° |
N20 | C19 | H191 | H192 | 119.0° | 118.4° |
C19 | N20 | C21 | H211 | 36.4° | 79.0° |
C19 | N20 | C21 | H212 | 155.5° | 162.8° |
N20 | C21 | C22 | H211 | 120.0° | 120.9° |
N20 | C21 | C22 | H212 | 120.9° | 120.9° |
N20 | C21 | C22 | H221 | 31.5° | 26.0° |
N20 | C21 | C22 | H222 | 152.9° | 146.5° |
C21 | N20 | C19 | H191 | 108.5° | 162.8° |
C21 | N20 | C19 | H192 | 130.5° | 78.9° |
N20 | C21 | H211 | H212 | 121.0° | 118.3° |
C21 | C22 | C16 | H16 | 59.6° | 42.2° |
C21 | C22 | H221 | H222 | 118.6° | 120.5° |
C22 | C21 | N20 | H20 | 156.4° | 168.6° |
C22 | C21 | H211 | H212 | 121.0° | 118.3° |
H5 | N5 | C6 | H6 | 62.7° | 153.3° |
H6 | C6 | C7 | H71C | 143.1° | 87.9° |
H6 | C6 | C7 | H72C | 24.8° | 36.0° |
H6 | C6 | C10 | H10 | 27.9° | 21.2° |
H71C | C7 | C8 | H81C | 21.0° | 36.2° |
H71C | C7 | C8 | H82C | 139.0° | 86.1° |
H72C | C7 | C8 | H81C | 97.4° | 160.1° |
H72C | C7 | C8 | H82C | 20.7° | 37.8° |
H15 | N15 | C16 | H16 | 177.0° | 143.7° |
H16 | C16 | C17 | H171 | 63.5° | 61.2° |
H16 | C16 | C17 | H172 | 175.7° | 179.8° |
H16 | C16 | C22 | H221 | 179.6° | 161.8° |
H16 | C16 | C22 | H222 | 59.0° | 77.6° |
H171 | C17 | C18 | H181 | 93.3° | 79.5° |
H171 | C17 | C18 | H182 | 27.3° | 41.1° |
H172 | C17 | C18 | H181 | 145.9° | 161.9° |
H172 | C17 | C18 | H182 | 93.5° | 77.5° |
H221 | C22 | C21 | H211 | 151.5° | 146.9° |
H221 | C22 | C21 | H212 | 89.4° | 94.9° |
H222 | C22 | C21 | H211 | 87.1° | 92.6° |
H222 | C22 | C21 | H212 | 32.0° | 25.7° |
H181 | C18 | C19 | H191 | 70.0° | 94.9° |
H181 | C18 | C19 | H192 | 169.0° | 146.8° |
H182 | C18 | C19 | H191 | 50.5° | 25.7° |
H182 | C18 | C19 | H192 | 70.5° | 92.6° |
H191 | C19 | N20 | H20 | 11.5° | 36.0° |
H192 | C19 | N20 | H20 | 109.5° | 154.3° |
H20 | N20 | C21 | H211 | 83.6° | 47.8° |
H20 | N20 | C21 | H212 | 35.5° | 70.5° |