55S
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | S | doub | 1.42Å | 1.44Å | |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
S | C1 | sing | 1.81Å | 1.78Å | |
S | C2 | sing | 1.76Å | 1.77Å | |
S | O1 | doub | 1.42Å | 1.44Å | |
C1 | C | sing | 1.53Å | 1.50Å | |
C2 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | N | sing | 1.40Å | 1.45Å | |
C5 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
N | C6 | sing | 1.39Å | 1.34Å | |
C6 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
C6 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
N1 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
N4 | C10 | doub | 1.33Å | 1.33Å | Aromatic |
C7 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
C7 | C9 | doub | 1.41Å | 1.38Å | Aromatic |
N2 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
C10 | O2 | sing | 1.36Å | 1.38Å | |
C9 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
C11 | O2 | sing | 1.43Å | 1.45Å | |
C11 | C12 | sing | 1.53Å | 1.50Å | |
C8 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
C13 | C12 | sing | 1.53Å | 1.53Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C12 | C17 | sing | 1.53Å | 1.53Å | |
C14 | C15 | sing | 1.53Å | 1.51Å | |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C15 | C16 | sing | 1.53Å | 1.52Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C14 | H2 | sing | 1.09Å | 1.10Å | |
C14 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
N2 | H10 | sing | 0.97Å | 1.00Å | |
C3 | H11 | sing | 1.08Å | 1.08Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C1 | H14 | sing | 1.09Å | 1.10Å | |
C | H15 | sing | 1.09Å | 1.10Å | |
C | H16 | sing | 1.09Å | 1.10Å | |
C | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.08Å | 1.08Å | |
C18 | H19 | sing | 1.08Å | 1.08Å | |
N | H20 | sing | 0.97Å | 1.00Å | |
C17 | H21 | sing | 1.09Å | 1.10Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
C16 | H23 | sing | 1.09Å | 1.10Å | |
C16 | H24 | sing | 1.09Å | 1.10Å | |
C15 | H25 | sing | 1.09Å | 1.10Å | |
C15 | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | S | C1 | 108.7° | 110.6° |
O | S | C2 | 108.4° | 104.3° |
O | S | O1 | 118.4° | 121.1° |
C4 | C3 | C2 | 119.9° | 120.1° |
C3 | C4 | C5 | 120.1° | 119.9° |
C3 | C4 | H1 | 119.9° | 120.1° |
C4 | C3 | H11 | 120.1° | 119.9° |
C3 | C2 | S | 120.1° | 120.0° |
C3 | C2 | C19 | 120.5° | 120.1° |
C2 | C3 | H11 | 120.1° | 120.0° |
C4 | C5 | N | 120.9° | 120.1° |
C4 | C5 | C18 | 119.4° | 119.8° |
C5 | C4 | H1 | 120.0° | 120.0° |
C1 | S | C2 | 103.9° | 104.4° |
C1 | S | O1 | 108.4° | 110.5° |
S | C1 | C | 117.0° | 109.4° |
S | C1 | H13 | 107.5° | 109.5° |
S | C1 | H14 | 107.5° | 109.5° |
C2 | S | O1 | 108.1° | 104.3° |
S | C2 | C19 | 119.4° | 119.9° |
C | C1 | H13 | 107.6° | 109.5° |
C | C1 | H14 | 107.6° | 109.4° |
C1 | C | H15 | 109.5° | 109.5° |
C1 | C | H16 | 109.5° | 109.5° |
C1 | C | H17 | 109.5° | 109.4° |
C2 | C19 | C18 | 120.0° | 120.1° |
C2 | C19 | H18 | 120.0° | 120.0° |
N | C5 | C18 | 119.7° | 120.1° |
C5 | N | C6 | 128.8° | 120.0° |
C5 | N | H20 | 115.6° | 120.0° |
C5 | C18 | C19 | 120.1° | 119.9° |
C5 | C18 | H19 | 119.9° | 120.0° |
N | C6 | N1 | 115.2° | 118.9° |
N | C6 | N4 | 119.4° | 118.9° |
C6 | N | H20 | 115.6° | 120.0° |
N1 | C6 | N4 | 125.5° | 122.2° |
C6 | N1 | C7 | 113.9° | 120.6° |
C6 | N4 | C10 | 119.1° | 121.2° |
C18 | C19 | H18 | 120.0° | 120.0° |
C19 | C18 | H19 | 119.9° | 120.0° |
N1 | C7 | N2 | 128.6° | 134.9° |
N1 | C7 | C9 | 124.9° | 119.1° |
N4 | C10 | C9 | 120.0° | 118.6° |
N4 | C10 | O2 | 121.8° | 120.7° |
N2 | C7 | C9 | 106.4° | 106.0° |
C7 | N2 | C8 | 106.4° | 107.5° |
C7 | N2 | H10 | 126.8° | 126.3° |
C7 | C9 | C10 | 116.4° | 118.3° |
C7 | C9 | N3 | 109.5° | 107.1° |
N2 | C8 | N3 | 112.3° | 109.9° |
N2 | C8 | H6 | 123.9° | 125.0° |
C8 | N2 | H10 | 126.8° | 126.3° |
C9 | C10 | O2 | 118.1° | 120.7° |
C10 | C9 | N3 | 134.0° | 134.6° |
C10 | O2 | C11 | 116.9° | 117.0° |
C9 | N3 | C8 | 105.3° | 109.5° |
O2 | C11 | C12 | 109.5° | 109.5° |
O2 | C11 | H4 | 109.5° | 109.5° |
O2 | C11 | H5 | 109.4° | 109.5° |
C11 | C12 | C13 | 110.0° | 109.5° |
C11 | C12 | C17 | 111.5° | 109.5° |
C12 | C11 | H4 | 109.5° | 109.5° |
C12 | C11 | H5 | 109.5° | 109.5° |
C11 | C12 | H7 | 108.4° | 109.4° |
N3 | C8 | H6 | 123.9° | 125.1° |
C12 | C13 | C14 | 111.8° | 109.5° |
C13 | C12 | C17 | 110.8° | 109.5° |
C13 | C12 | H7 | 108.0° | 109.4° |
C12 | C13 | H8 | 108.9° | 109.4° |
C12 | C13 | H9 | 108.9° | 109.5° |
C13 | C14 | C15 | 111.2° | 109.5° |
C13 | C14 | H2 | 109.0° | 109.5° |
C13 | C14 | H3 | 109.0° | 109.5° |
C14 | C13 | H8 | 108.9° | 109.4° |
C14 | C13 | H9 | 108.9° | 109.5° |
C12 | C17 | C16 | 111.7° | 109.5° |
C17 | C12 | H7 | 108.1° | 109.5° |
C12 | C17 | H21 | 108.9° | 109.5° |
C12 | C17 | H22 | 108.9° | 109.5° |
C14 | C15 | C16 | 111.0° | 109.5° |
C15 | C14 | H2 | 109.0° | 109.5° |
C15 | C14 | H3 | 109.0° | 109.5° |
C14 | C15 | H25 | 109.1° | 109.5° |
C14 | C15 | H26 | 109.1° | 109.4° |
C17 | C16 | C15 | 111.0° | 109.5° |
C16 | C17 | H21 | 108.9° | 109.4° |
C16 | C17 | H22 | 108.9° | 109.5° |
C17 | C16 | H23 | 109.1° | 109.5° |
C17 | C16 | H24 | 109.1° | 109.4° |
C15 | C16 | H23 | 109.1° | 109.5° |
C15 | C16 | H24 | 109.1° | 109.4° |
C16 | C15 | H25 | 109.1° | 109.4° |
C16 | C15 | H26 | 109.1° | 109.5° |
H2 | C14 | H3 | 109.5° | 109.4° |
H4 | C11 | H5 | 109.5° | 109.4° |
H8 | C13 | H9 | 109.5° | 109.5° |
H13 | C1 | H14 | 109.5° | 109.5° |
H15 | C | H16 | 109.5° | 109.5° |
H15 | C | H17 | 109.5° | 109.5° |
H16 | C | H17 | 109.4° | 109.5° |
H21 | C17 | H22 | 109.5° | 109.5° |
H23 | C16 | H24 | 109.4° | 109.5° |
H25 | C15 | H26 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | S | C2 | C3 | 9.0° | 154.0° |
O | S | C1 | C2 | 115.3° | 111.6° |
O | S | C1 | O1 | 130.0° | 136.8° |
O | S | C2 | O1 | 129.5° | 127.9° |
O | S | C1 | C | 109.0° | 68.4° |
O | S | C2 | C19 | 169.4° | 26.1° |
O | S | C1 | H13 | 130.0° | 171.6° |
O | S | C1 | H14 | 12.1° | 51.6° |
C4 | C3 | C2 | H11 | 180.0° | 179.9° |
C3 | C4 | C5 | H1 | 180.0° | 179.7° |
C4 | C3 | C2 | S | 178.8° | 180.0° |
C4 | C3 | C2 | C19 | 0.4° | 0.1° |
C3 | C4 | C5 | N | 179.4° | 179.8° |
C3 | C4 | C5 | C18 | 0.0° | 0.3° |
C2 | C3 | C4 | C5 | 0.2° | 0.1° |
C3 | C2 | S | C1 | 106.4° | 89.9° |
C3 | C2 | S | C19 | 178.5° | 179.9° |
C3 | C2 | S | O1 | 138.6° | 26.1° |
C3 | C2 | C19 | C18 | 0.3° | 0.2° |
C2 | C3 | C4 | H1 | 179.8° | 179.7° |
C3 | C2 | C19 | H18 | 179.7° | 179.9° |
C4 | C5 | N | C18 | 179.4° | 180.0° |
C4 | C5 | N | C6 | 153.5° | 146.1° |
C4 | C5 | C18 | C19 | 0.0° | 0.5° |
C5 | C4 | C3 | H11 | 179.8° | 180.0° |
C4 | C5 | C18 | H19 | 180.0° | 180.0° |
C4 | C5 | N | H20 | 26.5° | 34.0° |
C1 | S | C2 | O1 | 115.0° | 116.0° |
S | C1 | C | H13 | 121.1° | 120.0° |
S | C1 | C | H14 | 121.1° | 120.0° |
C1 | S | C2 | C19 | 75.1° | 90.0° |
S | C1 | H13 | H14 | 116.6° | 120.1° |
S | C1 | C | H15 | 180.0° | 60.0° |
S | C1 | C | H16 | 60.0° | 60.0° |
S | C1 | C | H17 | 60.0° | 180.0° |
C2 | S | C1 | C | 135.8° | 180.0° |
S | C2 | C19 | C18 | 178.8° | 179.7° |
S | C2 | C3 | H11 | 1.2° | 0.1° |
C2 | S | C1 | H13 | 14.7° | 60.0° |
C2 | S | C1 | H14 | 103.1° | 60.1° |
S | C2 | C19 | H18 | 1.2° | 0.0° |
O1 | S | C1 | C | 21.0° | 68.4° |
O1 | S | C2 | C19 | 39.9° | 154.0° |
O1 | S | C1 | H13 | 100.1° | 51.6° |
O1 | S | C1 | H14 | 142.1° | 171.7° |
C | C1 | H13 | H14 | 116.6° | 120.0° |
C1 | C | H15 | H16 | 120.0° | 120.0° |
C1 | C | H15 | H17 | 120.0° | 119.9° |
C1 | C | H16 | H17 | 120.0° | 119.9° |
C2 | C19 | C18 | C5 | 0.1° | 0.5° |
C2 | C19 | C18 | H18 | 180.0° | 179.8° |
C19 | C2 | C3 | H11 | 179.6° | 180.0° |
C2 | C19 | C18 | H19 | 179.9° | 180.0° |
C5 | N | C6 | H20 | 180.0° | 180.0° |
C5 | N | C6 | N1 | 159.3° | 174.4° |
C5 | N | C6 | N4 | 19.4° | 5.8° |
N | C5 | C18 | C19 | 179.4° | 179.5° |
N | C5 | C4 | H1 | 0.6° | 0.1° |
N | C5 | C18 | H19 | 0.7° | 0.0° |
C18 | C5 | N | C6 | 25.8° | 33.9° |
C5 | C18 | C19 | H19 | 180.0° | 179.5° |
C18 | C5 | C4 | H1 | 180.0° | 180.0° |
C5 | C18 | C19 | H18 | 179.9° | 179.7° |
C18 | C5 | N | H20 | 154.2° | 146.1° |
N | C6 | N1 | N4 | 178.6° | 179.8° |
N | C6 | N1 | C7 | 179.5° | 179.7° |
N | C6 | N4 | C10 | 178.5° | 179.7° |
N1 | C6 | N4 | C10 | 0.0° | 0.1° |
C6 | N1 | C7 | N2 | 179.0° | 180.0° |
C6 | N1 | C7 | C9 | 2.5° | 0.0° |
N1 | C6 | N | H20 | 20.7° | 5.5° |
N4 | C6 | N1 | C7 | 2.0° | 0.1° |
C6 | N4 | C10 | C9 | 1.6° | 0.0° |
C6 | N4 | C10 | O2 | 179.2° | 180.0° |
N4 | C6 | N | H20 | 160.6° | 174.3° |
N1 | C7 | N2 | C9 | 178.7° | 180.0° |
N1 | C7 | N2 | C8 | 180.0° | 179.9° |
N1 | C7 | C9 | C10 | 1.1° | 0.0° |
N1 | C7 | C9 | N3 | 179.1° | 179.9° |
N1 | C7 | N2 | H10 | 0.0° | 0.0° |
N4 | C10 | C9 | C7 | 1.1° | 0.0° |
N4 | C10 | C9 | O2 | 177.7° | 180.0° |
N4 | C10 | C9 | N3 | 178.6° | 179.9° |
N4 | C10 | O2 | C11 | 4.2° | 0.0° |
C7 | N2 | C8 | H10 | 180.0° | 180.0° |
N2 | C7 | C9 | C10 | 179.9° | 179.9° |
N2 | C7 | C9 | N3 | 0.4° | 0.0° |
C7 | N2 | C8 | N3 | 2.0° | 0.0° |
C7 | N2 | C8 | H6 | 178.0° | 180.0° |
C9 | C7 | N2 | C8 | 1.4° | 0.0° |
C7 | C9 | C10 | N3 | 179.7° | 179.9° |
C7 | C9 | C10 | O2 | 178.7° | 180.0° |
C7 | C9 | N3 | C8 | 0.8° | 0.1° |
C9 | C7 | N2 | H10 | 178.6° | 180.0° |
N2 | C8 | N3 | C9 | 1.7° | 0.0° |
N2 | C8 | N3 | H6 | 180.0° | 180.0° |
C9 | C10 | O2 | C11 | 173.4° | 180.0° |
C10 | C9 | N3 | C8 | 178.9° | 179.9° |
O2 | C10 | C9 | N3 | 0.9° | 0.1° |
C10 | O2 | C11 | C12 | 152.7° | 180.0° |
C10 | O2 | C11 | H4 | 87.3° | 60.0° |
C10 | O2 | C11 | H5 | 32.7° | 59.9° |
C9 | N3 | C8 | H6 | 178.3° | 180.0° |
O2 | C11 | C12 | H4 | 120.0° | 120.0° |
O2 | C11 | C12 | H5 | 120.0° | 120.1° |
O2 | C11 | C12 | C13 | 171.1° | 65.0° |
O2 | C11 | C12 | C17 | 47.8° | 175.0° |
O2 | C11 | H4 | H5 | 120.0° | 120.0° |
O2 | C11 | C12 | H7 | 71.1° | 55.0° |
C11 | C12 | C13 | C17 | 123.7° | 120.0° |
C11 | C12 | C13 | H7 | 118.1° | 119.9° |
C11 | C12 | C13 | C14 | 177.1° | 180.0° |
C11 | C12 | C17 | H7 | 119.0° | 120.0° |
C11 | C12 | C17 | C16 | 177.1° | NaN° |
C12 | C11 | H4 | H5 | 120.0° | 120.0° |
C11 | C12 | C13 | H8 | 62.5° | 60.1° |
C11 | C12 | C13 | H9 | 56.8° | 60.0° |
C11 | C12 | C17 | H21 | 56.7° | 60.0° |
C11 | C12 | C17 | H22 | 62.6° | 60.0° |
N3 | C8 | N2 | H10 | 178.0° | 179.9° |
C12 | C13 | C14 | H8 | 120.4° | 119.9° |
C12 | C13 | C14 | H9 | 120.3° | 120.0° |
C13 | C12 | C17 | H7 | 118.2° | 120.0° |
C12 | C13 | C14 | C15 | 54.8° | 60.0° |
C13 | C12 | C17 | C16 | 54.2° | 60.0° |
C12 | C13 | C14 | H2 | 65.5° | 60.1° |
C12 | C13 | C14 | H3 | 175.1° | 180.0° |
C13 | C12 | C11 | H4 | 68.9° | 175.0° |
C13 | C12 | C11 | H5 | 51.1° | 55.1° |
C12 | C13 | H8 | H9 | 118.9° | 120.0° |
C13 | C12 | C17 | H21 | 66.1° | 60.0° |
C13 | C12 | C17 | H22 | 174.6° | 180.0° |
C14 | C13 | C12 | C17 | 53.4° | 60.0° |
C13 | C14 | C15 | H2 | 120.3° | 120.1° |
C13 | C14 | C15 | H3 | 120.3° | 120.0° |
C13 | C14 | C15 | C16 | 56.2° | 60.0° |
C13 | C14 | H2 | H3 | 119.2° | 120.0° |
C14 | C13 | C12 | H7 | 64.8° | 60.1° |
C14 | C13 | H8 | H9 | 118.9° | 120.0° |
C13 | C14 | C15 | H25 | 176.4° | 180.0° |
C13 | C14 | C15 | H26 | 64.0° | 60.0° |
C12 | C17 | C16 | H21 | 120.4° | 120.0° |
C12 | C17 | C16 | H22 | 120.3° | 120.0° |
C12 | C17 | C16 | C15 | 56.2° | 60.0° |
C17 | C12 | C11 | H4 | 167.7° | 55.0° |
C17 | C12 | C11 | H5 | 72.2° | 64.9° |
C17 | C12 | C13 | H8 | 173.8° | 60.0° |
C17 | C12 | C13 | H9 | 66.9° | 180.0° |
C12 | C17 | H21 | H22 | 119.0° | 120.0° |
C12 | C17 | C16 | H23 | 176.5° | 180.0° |
C12 | C17 | C16 | H24 | 64.0° | 60.0° |
C14 | C15 | C16 | C17 | 56.9° | 59.9° |
C14 | C15 | C16 | H25 | 120.2° | 120.0° |
C14 | C15 | C16 | H26 | 120.2° | 120.0° |
C15 | C14 | H2 | H3 | 119.2° | 120.0° |
C15 | C14 | C13 | H8 | 175.1° | 60.0° |
C15 | C14 | C13 | H9 | 65.6° | 180.0° |
C14 | C15 | C16 | H23 | 177.2° | 180.0° |
C14 | C15 | C16 | H24 | 63.3° | 60.0° |
C14 | C15 | H25 | H26 | 119.3° | 120.0° |
C17 | C16 | C15 | H23 | 120.2° | 120.0° |
C17 | C16 | C15 | H24 | 120.3° | 119.9° |
C16 | C17 | C12 | H7 | 63.9° | 60.0° |
C16 | C17 | H21 | H22 | 119.0° | 120.0° |
C17 | C16 | H23 | H24 | 119.3° | 120.0° |
C17 | C16 | C15 | H25 | 177.1° | 180.0° |
C17 | C16 | C15 | H26 | 63.3° | 60.0° |
C16 | C15 | C14 | H2 | 64.1° | 60.1° |
C16 | C15 | C14 | H3 | 176.5° | 180.0° |
C15 | C16 | C17 | H21 | 64.2° | 60.1° |
C15 | C16 | C17 | H22 | 176.5° | 180.0° |
C15 | C16 | H23 | H24 | 119.3° | 120.0° |
C16 | C15 | H25 | H26 | 119.3° | 120.0° |
H1 | C4 | C3 | H11 | 0.2° | 0.3° |
H2 | C14 | C13 | H8 | 54.9° | 180.0° |
H2 | C14 | C13 | H9 | 174.2° | 59.9° |
H2 | C14 | C15 | H25 | 56.2° | 59.9° |
H2 | C14 | C15 | H26 | 175.7° | 179.9° |
H3 | C14 | C13 | H8 | 64.6° | 60.0° |
H3 | C14 | C13 | H9 | 54.7° | 60.0° |
H3 | C14 | C15 | H25 | 63.3° | 60.0° |
H3 | C14 | C15 | H26 | 56.3° | 60.0° |
H4 | C11 | C12 | H7 | 48.9° | 65.0° |
H5 | C11 | C12 | H7 | 169.0° | 175.0° |
H6 | C8 | N2 | H10 | 2.0° | 0.0° |
H7 | C12 | C13 | H8 | 55.6° | NaN° |
H7 | C12 | C13 | H9 | 174.9° | 60.0° |
H7 | C12 | C17 | H21 | 175.7° | 180.0° |
H7 | C12 | C17 | H22 | 56.4° | 60.0° |
H13 | C1 | C | H15 | 58.9° | 180.0° |
H13 | C1 | C | H16 | 179.0° | 60.0° |
H13 | C1 | C | H17 | 61.1° | 60.0° |
H14 | C1 | C | H15 | 59.0° | 60.0° |
H14 | C1 | C | H16 | 61.1° | 180.0° |
H14 | C1 | C | H17 | 179.0° | 60.0° |
H15 | C | H16 | H17 | 120.0° | 120.0° |
H18 | C19 | C18 | H19 | 0.1° | 0.2° |
H21 | C17 | C16 | H23 | 56.1° | 60.0° |
H21 | C17 | C16 | H24 | 175.6° | NaN° |
H22 | C17 | C16 | H23 | 63.2° | 60.0° |
H22 | C17 | C16 | H24 | 56.3° | 60.0° |
H23 | C16 | C15 | H25 | 62.6° | 60.0° |
H23 | C16 | C15 | H26 | 57.0° | 60.0° |
H24 | C16 | C15 | H25 | 56.9° | 60.1° |
H24 | C16 | C15 | H26 | 176.5° | 180.0° |