S1Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | S1 | doub | 1.42Å | 1.36Å | |
S1 | O4 | doub | 1.42Å | 1.36Å | |
S1 | N5 | sing | 1.66Å | 1.64Å | |
S1 | O3 | sing | 1.52Å | 1.59Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
N5 | C6 | sing | 1.46Å | 1.50Å | |
N5 | HN5 | sing | 0.97Å | 1.00Å | |
C7 | C6 | sing | 1.55Å | 1.55Å | |
C6 | C10 | sing | 1.54Å | 1.51Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C7 | C8 | sing | 1.55Å | 1.50Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C8 | N9 | sing | 1.47Å | 1.44Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å | |
N9 | C13 | sing | 1.35Å | 1.34Å | |
N9 | C10 | sing | 1.47Å | 1.43Å | |
C11 | C10 | sing | 1.51Å | 1.51Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
O12 | C11 | doub | 1.21Å | 1.22Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
N15 | C13 | sing | 1.35Å | 1.42Å | |
C13 | O14 | doub | 1.22Å | 1.19Å | |
N15 | C16 | sing | 1.47Å | 1.47Å | |
N15 | HN15 | sing | 0.97Å | 1.00Å | |
C17 | C16 | sing | 1.50Å | 1.53Å | |
C16 | C25 | sing | 1.54Å | 1.52Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C18 | C17 | sing | 1.54Å | 1.52Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H17A | sing | 1.09Å | 1.10Å | |
C18 | C19 | sing | 1.54Å | 1.51Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H18A | sing | 1.09Å | 1.10Å | |
C19 | N20 | sing | 1.44Å | 1.47Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H19A | sing | 1.09Å | 1.10Å | |
N20 | C21 | sing | 1.47Å | 1.58Å | |
N20 | C24 | sing | 1.48Å | 1.49Å | |
C22 | C21 | sing | 1.53Å | 1.59Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H21A | sing | 1.09Å | 1.10Å | |
C22 | N23 | sing | 1.47Å | 1.50Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
N23 | HN23 | sing | 1.01Å | 1.00Å | |
N23 | HN2A | sing | 1.01Å | 1.00Å | |
C25 | C24 | sing | 1.46Å | 1.54Å | |
C24 | H24 | sing | 1.09Å | 1.10Å | |
C24 | H24A | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C25 | H25A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | S1 | O4 | 110.9° | 123.2° |
O2 | S1 | N5 | 111.5° | 106.4° |
O2 | S1 | O3 | 106.7° | 106.4° |
O4 | S1 | N5 | 103.6° | 106.4° |
O4 | S1 | O3 | 114.0° | 106.4° |
N5 | S1 | O3 | 110.2° | 107.2° |
S1 | N5 | C6 | 109.8° | 120.0° |
S1 | N5 | HN5 | 109.4° | 120.0° |
S1 | O3 | HO3 | 109.5° | 113.9° |
C6 | N5 | HN5 | 109.4° | 120.0° |
N5 | C6 | C7 | 111.5° | 110.8° |
N5 | C6 | C10 | 103.7° | 110.7° |
N5 | C6 | H6 | 109.7° | 110.6° |
C7 | C6 | C10 | 101.8° | 103.0° |
C7 | C6 | H6 | 111.4° | 110.9° |
C6 | C7 | C8 | 103.7° | 101.6° |
C6 | C7 | H7 | 111.4° | 111.0° |
C6 | C7 | H7A | 111.4° | 111.1° |
C10 | C6 | H6 | 118.4° | 110.7° |
C6 | C10 | N9 | 104.7° | 107.3° |
C6 | C10 | C11 | 107.2° | 109.9° |
C6 | C10 | H10 | 114.5° | 109.8° |
C8 | C7 | H7 | 111.4° | 111.0° |
C8 | C7 | H7A | 111.4° | 111.0° |
C7 | C8 | N9 | 103.5° | 104.8° |
C7 | C8 | H8 | 111.5° | 110.4° |
C7 | C8 | H8A | 111.5° | 110.3° |
H7 | C7 | H7A | 107.5° | 110.9° |
N9 | C8 | H8 | 111.5° | 110.4° |
N9 | C8 | H8A | 111.5° | 110.4° |
C8 | N9 | C13 | 127.8° | 125.6° |
C8 | N9 | C10 | 113.2° | 108.7° |
H8 | C8 | H8A | 107.4° | 110.4° |
C13 | N9 | C10 | 117.5° | 125.7° |
N9 | C13 | N15 | 117.9° | 120.0° |
N9 | C13 | O14 | 122.9° | 120.0° |
N9 | C10 | C11 | 111.1° | 109.9° |
N9 | C10 | H10 | 110.9° | 109.9° |
C11 | C10 | H10 | 108.5° | 110.0° |
C10 | C11 | O12 | 122.8° | 120.0° |
C10 | C11 | H11 | 118.6° | 120.0° |
O12 | C11 | H11 | 118.6° | 119.9° |
N15 | C13 | O14 | 118.4° | 120.0° |
C13 | N15 | C16 | 118.8° | 120.0° |
C13 | N15 | HN15 | 120.6° | 120.0° |
C16 | N15 | HN15 | 120.6° | 120.0° |
N15 | C16 | C17 | 102.6° | 109.6° |
N15 | C16 | C25 | 103.0° | 109.6° |
N15 | C16 | H16 | 120.2° | 109.6° |
C17 | C16 | C25 | 116.3° | 108.9° |
C17 | C16 | H16 | 107.8° | 109.7° |
C16 | C17 | C18 | 107.7° | 113.1° |
C16 | C17 | H17 | 110.1° | 108.8° |
C16 | C17 | H17A | 110.1° | 108.7° |
C25 | C16 | H16 | 107.5° | 109.5° |
C16 | C25 | C24 | 110.7° | 111.6° |
C16 | C25 | H25 | 109.1° | 109.0° |
C16 | C25 | H25A | 109.1° | 109.1° |
C18 | C17 | H17 | 110.1° | 108.8° |
C18 | C17 | H17A | 110.0° | 108.7° |
C17 | C18 | C19 | 112.5° | 112.3° |
C17 | C18 | H18 | 108.5° | 108.9° |
C17 | C18 | H18A | 108.5° | 108.9° |
H17 | C17 | H17A | 108.9° | 108.7° |
C19 | C18 | H18 | 108.5° | 108.9° |
C19 | C18 | H18A | 108.5° | 108.9° |
C18 | C19 | N20 | 117.8° | 111.9° |
C18 | C19 | H19 | 106.8° | 109.0° |
C18 | C19 | H19A | 106.8° | 109.0° |
H18 | C18 | H18A | 110.5° | 108.8° |
N20 | C19 | H19 | 106.8° | 109.0° |
N20 | C19 | H19A | 106.8° | 109.0° |
C19 | N20 | C21 | 91.1° | 111.0° |
C19 | N20 | C24 | 116.3° | 109.5° |
H19 | C19 | H19A | 112.0° | 108.9° |
C21 | N20 | C24 | 102.8° | 111.0° |
N20 | C21 | C22 | 113.1° | 109.5° |
N20 | C21 | H21 | 108.3° | 109.5° |
N20 | C21 | H21A | 108.3° | 109.4° |
N20 | C24 | C25 | 106.9° | 112.9° |
N20 | C24 | H24 | 110.4° | 108.8° |
N20 | C24 | H24A | 110.4° | 108.9° |
C22 | C21 | H21 | 108.3° | 109.5° |
C22 | C21 | H21A | 108.3° | 109.5° |
C21 | C22 | N23 | 107.1° | 109.5° |
C21 | C22 | H22 | 110.3° | 109.4° |
C21 | C22 | H22A | 110.3° | 109.5° |
H21 | C21 | H21A | 110.6° | 109.5° |
N23 | C22 | H22 | 110.3° | 109.5° |
N23 | C22 | H22A | 110.3° | 109.5° |
C22 | N23 | HN23 | 109.5° | 111.0° |
C22 | N23 | HN2A | 109.4° | 111.0° |
H22 | C22 | H22A | 108.6° | 109.4° |
HN23 | N23 | HN2A | 109.5° | 110.9° |
C25 | C24 | H24 | 110.3° | 108.8° |
C25 | C24 | H24A | 110.4° | 108.7° |
C24 | C25 | H25 | 109.0° | 109.0° |
C24 | C25 | H25A | 109.1° | 109.1° |
H24 | C24 | H24A | 108.5° | 108.7° |
H25 | C25 | H25A | 109.9° | 108.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | S1 | O4 | N5 | 119.7° | 123.0° |
O2 | S1 | O4 | O3 | 120.5° | 123.0° |
O2 | S1 | N5 | O3 | 118.3° | 113.5° |
O2 | S1 | O3 | HO3 | 0.0° | 66.5° |
O2 | S1 | N5 | C6 | 77.3° | 178.5° |
O2 | S1 | N5 | HN5 | 162.7° | 1.5° |
O4 | S1 | N5 | O3 | 122.3° | 113.5° |
O4 | S1 | O3 | HO3 | 122.8° | 66.5° |
O4 | S1 | N5 | C6 | 163.3° | 48.5° |
O4 | S1 | N5 | HN5 | 43.3° | 131.5° |
N5 | S1 | O3 | HO3 | 121.2° | 180.0° |
S1 | N5 | C6 | HN5 | 120.0° | 180.0° |
S1 | N5 | C6 | C7 | 67.0° | 101.5° |
S1 | N5 | C6 | C10 | 175.7° | 145.0° |
S1 | N5 | C6 | H6 | 56.9° | 21.9° |
O3 | S1 | N5 | C6 | 41.0° | 65.0° |
O3 | S1 | N5 | HN5 | 79.0° | 115.0° |
N5 | C6 | C7 | C10 | 110.0° | 118.3° |
N5 | C6 | C7 | H6 | 122.9° | 123.2° |
N5 | C6 | C10 | H6 | 121.7° | 123.0° |
N5 | C6 | C7 | C8 | 146.2° | 82.8° |
N5 | C6 | C7 | H7 | 26.2° | 35.2° |
N5 | C6 | C7 | H7A | 93.8° | 159.1° |
N5 | C6 | C10 | N9 | 145.1° | 96.2° |
N5 | C6 | C10 | C11 | 27.1° | 23.2° |
N5 | C6 | C10 | H10 | 93.3° | 144.4° |
HN5 | N5 | C6 | C7 | 173.0° | 78.5° |
HN5 | N5 | C6 | C10 | 64.3° | 35.0° |
HN5 | N5 | C6 | H6 | 63.1° | 158.1° |
C7 | C6 | C10 | H6 | 122.4° | 118.6° |
C6 | C7 | C8 | H7 | 120.0° | 118.0° |
C6 | C7 | C8 | H7A | 120.0° | 118.1° |
C6 | C7 | H7 | H7A | 122.3° | 123.9° |
C6 | C7 | C8 | N9 | 29.2° | 37.0° |
C6 | C7 | C8 | H8 | 149.2° | 81.8° |
C6 | C7 | C8 | H8A | 90.8° | 155.8° |
C7 | C6 | C10 | N9 | 29.3° | 22.2° |
C7 | C6 | C10 | C11 | 88.8° | 141.6° |
C7 | C6 | C10 | H10 | 150.8° | 97.2° |
C10 | C6 | C7 | C8 | 36.2° | 35.5° |
C10 | C6 | C7 | H7 | 83.8° | 153.6° |
C10 | C6 | C7 | H7A | 156.2° | 82.6° |
C6 | C10 | N9 | C8 | 12.0° | 1.1° |
C6 | C10 | N9 | C13 | 179.5° | 178.9° |
C6 | C10 | N9 | C11 | 115.3° | 119.4° |
C6 | C10 | N9 | H10 | 124.0° | 119.4° |
C6 | C10 | C11 | H10 | 124.1° | 121.1° |
C6 | C10 | C11 | O12 | 81.4° | 115.0° |
C6 | C10 | C11 | H11 | 98.6° | 65.0° |
H6 | C6 | C7 | C8 | 90.9° | 154.0° |
H6 | C6 | C7 | H7 | 149.1° | 88.0° |
H6 | C6 | C7 | H7A | 29.1° | 35.8° |
H6 | C6 | C10 | N9 | 93.2° | 140.8° |
H6 | C6 | C10 | C11 | 148.8° | 99.8° |
H6 | C6 | C10 | H10 | 28.4° | 21.4° |
C8 | C7 | H7 | H7A | 122.3° | 123.9° |
C7 | C8 | N9 | H8 | 120.0° | 118.9° |
C7 | C8 | N9 | H8A | 120.0° | 118.8° |
C7 | C8 | H8 | H8A | 122.4° | 122.3° |
C7 | C8 | N9 | C13 | 154.7° | 155.9° |
C7 | C8 | N9 | C10 | 11.3° | 24.1° |
H7 | C7 | C8 | N9 | 90.8° | 155.1° |
H7 | C7 | C8 | H8 | 29.2° | 36.2° |
H7 | C7 | C8 | H8A | 149.2° | 86.1° |
H7A | C7 | C8 | N9 | 149.2° | 81.1° |
H7A | C7 | C8 | H8 | 90.8° | 160.0° |
H7A | C7 | C8 | H8A | 29.2° | 37.7° |
N9 | C8 | H8 | H8A | 122.5° | 122.3° |
C8 | N9 | C13 | C10 | 165.4° | 180.0° |
C8 | N9 | C10 | C11 | 103.3° | 118.4° |
C8 | N9 | C10 | H10 | 136.0° | 120.4° |
C8 | N9 | C13 | N15 | 24.2° | 0.0° |
C8 | N9 | C13 | O14 | 166.1° | 180.0° |
H8 | C8 | N9 | C13 | 34.7° | 85.3° |
H8 | C8 | N9 | C10 | 131.2° | 94.7° |
H8A | C8 | N9 | C13 | 85.3° | 37.1° |
H8A | C8 | N9 | C10 | 108.7° | 142.9° |
C13 | N9 | C10 | C11 | 64.2° | 61.7° |
C13 | N9 | C10 | H10 | 56.5° | 59.6° |
N9 | C13 | N15 | O14 | 170.2° | 179.9° |
N9 | C13 | N15 | C16 | 179.5° | 180.0° |
N9 | C13 | N15 | HN15 | 0.5° | 0.1° |
N9 | C10 | C11 | H10 | 122.1° | 121.1° |
N9 | C10 | C11 | O12 | 32.4° | 127.2° |
N9 | C10 | C11 | H11 | 147.6° | 52.8° |
C10 | N9 | C13 | N15 | 170.4° | 180.0° |
C10 | N9 | C13 | O14 | 0.7° | 0.1° |
C10 | C11 | O12 | H11 | 180.0° | 180.0° |
H10 | C10 | C11 | O12 | 154.4° | 6.1° |
H10 | C10 | C11 | H11 | 25.5° | 173.9° |
C13 | N15 | C16 | HN15 | 180.0° | 179.9° |
C13 | N15 | C16 | C17 | 112.2° | 85.6° |
C13 | N15 | C16 | C25 | 126.7° | 155.0° |
C13 | N15 | C16 | H16 | 7.3° | 34.7° |
O14 | C13 | N15 | C16 | 10.3° | 0.1° |
O14 | C13 | N15 | HN15 | 169.7° | 180.0° |
N15 | C16 | C17 | C25 | 111.5° | 119.8° |
N15 | C16 | C17 | H16 | 127.8° | 120.3° |
N15 | C16 | C25 | H16 | 127.8° | 120.2° |
N15 | C16 | C17 | C18 | 179.8° | 148.0° |
N15 | C16 | C17 | H17 | 60.2° | 27.1° |
N15 | C16 | C17 | H17A | 59.8° | 91.2° |
N15 | C16 | C25 | C24 | 177.8° | 163.0° |
N15 | C16 | C25 | H25 | 57.8° | 76.5° |
N15 | C16 | C25 | H25A | 62.2° | 42.4° |
HN15 | N15 | C16 | C17 | 67.8° | 94.4° |
HN15 | N15 | C16 | C25 | 53.3° | 25.0° |
HN15 | N15 | C16 | H16 | 172.7° | 145.2° |
C17 | C16 | C25 | H16 | 120.9° | 119.9° |
C16 | C17 | C18 | H17 | 120.0° | 121.0° |
C16 | C17 | C18 | H17A | 120.0° | 120.8° |
C16 | C17 | H17 | H17A | 120.7° | 118.3° |
C16 | C17 | C18 | C19 | 87.6° | 41.7° |
C16 | C17 | C18 | H18 | 32.4° | 79.1° |
C16 | C17 | C18 | H18A | 152.4° | 162.4° |
C17 | C16 | C25 | C24 | 66.5° | 77.1° |
C17 | C16 | C25 | H25 | 53.5° | 43.4° |
C17 | C16 | C25 | H25A | 173.6° | 162.2° |
C25 | C16 | C17 | C18 | 68.3° | 92.1° |
C25 | C16 | C17 | H17 | 171.7° | 146.9° |
C25 | C16 | C17 | H17A | 51.7° | 28.7° |
C16 | C25 | C24 | N20 | 86.9° | 61.3° |
C16 | C25 | C24 | H25 | 120.0° | 120.5° |
C16 | C25 | C24 | H25A | 120.0° | 120.6° |
C16 | C25 | C24 | H24 | 33.1° | 59.6° |
C16 | C25 | C24 | H24A | 153.1° | 177.8° |
C16 | C25 | H25 | H25A | 119.5° | 118.9° |
H16 | C16 | C17 | C18 | 52.4° | 27.7° |
H16 | C16 | C17 | H17 | 67.6° | 93.3° |
H16 | C16 | C17 | H17A | 172.4° | 148.5° |
H16 | C16 | C25 | C24 | 54.4° | 42.8° |
H16 | C16 | C25 | H25 | 174.4° | 163.3° |
H16 | C16 | C25 | H25A | 65.6° | 77.9° |
C18 | C17 | H17 | H17A | 120.7° | 118.2° |
C17 | C18 | C19 | H18 | 120.0° | 120.7° |
C17 | C18 | C19 | H18A | 120.0° | 120.8° |
C17 | C18 | H18 | H18A | 118.8° | 118.6° |
C17 | C18 | C19 | N20 | 62.9° | 41.1° |
C17 | C18 | C19 | H19 | 177.1° | 79.5° |
C17 | C18 | C19 | H19A | 57.1° | 161.7° |
H17 | C17 | C18 | C19 | 152.4° | 162.6° |
H17 | C17 | C18 | H18 | 87.6° | 41.9° |
H17 | C17 | C18 | H18A | 32.4° | 76.6° |
H17A | C17 | C18 | C19 | 32.4° | 79.2° |
H17A | C17 | C18 | H18 | 152.4° | 160.1° |
H17A | C17 | C18 | H18A | 87.6° | 41.6° |
C19 | C18 | H18 | H18A | 118.8° | 118.6° |
C18 | C19 | N20 | H19 | 120.0° | 120.6° |
C18 | C19 | N20 | H19A | 120.0° | 120.6° |
C18 | C19 | H19 | H19A | 116.6° | 118.8° |
C18 | C19 | N20 | C21 | 121.6° | 140.7° |
C18 | C19 | N20 | C24 | 16.7° | 96.5° |
H18 | C18 | C19 | N20 | 57.1° | 161.8° |
H18 | C18 | C19 | H19 | 62.9° | 41.2° |
H18 | C18 | C19 | H19A | 177.1° | 77.6° |
H18A | C18 | C19 | N20 | 177.1° | 79.7° |
H18A | C18 | C19 | H19 | 57.1° | 159.7° |
H18A | C18 | C19 | H19A | 62.9° | 41.0° |
N20 | C19 | H19 | H19A | 116.6° | 118.8° |
C19 | N20 | C21 | C24 | 117.3° | 122.0° |
C19 | N20 | C21 | C22 | 24.6° | 66.1° |
C19 | N20 | C21 | H21 | 95.4° | 173.9° |
C19 | N20 | C21 | H21A | 144.6° | 53.9° |
C19 | N20 | C24 | C25 | 82.5° | 83.3° |
C19 | N20 | C24 | H24 | 37.5° | 37.6° |
C19 | N20 | C24 | H24A | 157.5° | 155.9° |
H19 | C19 | N20 | C21 | 1.6° | 98.7° |
H19 | C19 | N20 | C24 | 103.3° | 24.1° |
H19A | C19 | N20 | C21 | 118.4° | 20.1° |
H19A | C19 | N20 | C24 | 136.7° | 142.9° |
N20 | C21 | C22 | H21 | 120.0° | 120.0° |
N20 | C21 | C22 | H21A | 120.0° | 120.0° |
N20 | C21 | H21 | H21A | 118.5° | 120.0° |
N20 | C21 | C22 | N23 | 146.3° | 180.0° |
N20 | C21 | C22 | H22 | 26.3° | 60.0° |
N20 | C21 | C22 | H22A | 93.7° | 60.0° |
C21 | N20 | C24 | C25 | 179.8° | 153.9° |
C21 | N20 | C24 | H24 | 60.2° | 85.3° |
C21 | N20 | C24 | H24A | 59.8° | 33.1° |
C24 | N20 | C21 | C22 | 92.7° | 171.9° |
C24 | N20 | C21 | H21 | 147.3° | 51.9° |
C24 | N20 | C21 | H21A | 27.3° | 68.0° |
N20 | C24 | C25 | H24 | 120.0° | 120.8° |
N20 | C24 | C25 | H24A | 120.0° | 120.9° |
N20 | C24 | H24 | H24A | 121.1° | 118.4° |
N20 | C24 | C25 | H25 | 33.1° | 59.3° |
N20 | C24 | C25 | H25A | 153.1° | 178.1° |
C22 | C21 | H21 | H21A | 118.5° | 120.0° |
C21 | C22 | N23 | H22 | 120.0° | 120.0° |
C21 | C22 | N23 | H22A | 120.0° | 120.0° |
C21 | C22 | H22 | H22A | 121.0° | 120.0° |
C21 | C22 | N23 | HN23 | 180.0° | 56.1° |
C21 | C22 | N23 | HN2A | 60.0° | 179.9° |
H21 | C21 | C22 | N23 | 93.7° | 60.0° |
H21 | C21 | C22 | H22 | 146.3° | 180.0° |
H21 | C21 | C22 | H22A | 26.3° | 60.0° |
H21A | C21 | C22 | N23 | 26.3° | 60.0° |
H21A | C21 | C22 | H22 | 93.7° | 60.0° |
H21A | C21 | C22 | H22A | 146.3° | 180.0° |
N23 | C22 | H22 | H22A | 121.0° | 120.0° |
C22 | N23 | HN23 | HN2A | 120.0° | 123.9° |
H22 | C22 | N23 | HN23 | 60.0° | 63.9° |
H22 | C22 | N23 | HN2A | 180.0° | 59.9° |
H22A | C22 | N23 | HN23 | 60.0° | 176.1° |
H22A | C22 | N23 | HN2A | 60.0° | 60.1° |
C25 | C24 | H24 | H24A | 121.0° | 118.2° |
C24 | C25 | H25 | H25A | 119.5° | 119.0° |
H24 | C24 | C25 | H25 | 153.1° | 179.9° |
H24 | C24 | C25 | H25A | 86.9° | 61.0° |
H24A | C24 | C25 | H25 | 86.9° | 61.7° |
H24A | C24 | C25 | H25A | 33.1° | 57.2° |