UCI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | C14 | sing | 1.53Å | 1.51Å | |
C14 | S1 | sing | 1.81Å | 1.76Å | |
O4 | S1 | doub | 1.42Å | 1.43Å | |
S1 | O3 | doub | 1.42Å | 1.43Å | |
S1 | N2 | sing | 1.66Å | 1.64Å | |
C12 | N2 | sing | 1.47Å | 1.47Å | |
C12 | C11 | sing | 1.53Å | 1.53Å | |
N2 | C13 | sing | 1.47Å | 1.47Å | |
C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | C9 | sing | 1.53Å | 1.52Å | |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C11 | sing | 1.51Å | 1.52Å | |
C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | sing | 1.53Å | 1.54Å | |
C10 | C9 | sing | 1.53Å | 1.54Å | |
C9 | C8 | sing | 1.51Å | 1.52Å | |
C8 | N1 | sing | 1.35Å | 1.35Å | |
C8 | O2 | doub | 1.21Å | 1.23Å | |
N1 | C5 | sing | 1.40Å | 1.41Å | |
C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
F2 | C1 | sing | 1.40Å | 1.32Å | |
C7 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
C2 | O1 | sing | 1.36Å | 1.42Å | |
C1 | F1 | sing | 1.40Å | 1.33Å | |
C1 | O1 | sing | 1.43Å | 1.34Å | |
C1 | F3 | sing | 1.40Å | 1.31Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C7 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.08Å | 1.08Å | |
C20 | H13 | sing | 1.08Å | 1.08Å | |
C21 | H14 | sing | 1.08Å | 1.08Å | |
C3 | H15 | sing | 1.08Å | 1.08Å | |
C9 | H16 | sing | 1.09Å | 1.10Å | |
C11 | H17 | sing | 1.09Å | 1.10Å | |
C12 | H18 | sing | 1.09Å | 1.10Å | |
C12 | H19 | sing | 1.09Å | 1.10Å | |
C14 | H20 | sing | 1.09Å | 1.10Å | |
C14 | H21 | sing | 1.09Å | 1.10Å | |
C18 | H22 | sing | 1.08Å | 1.08Å | |
C19 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C15 | C14 | S1 | 110.3° | 109.5° |
C14 | C15 | H9 | 109.5° | 109.4° |
C14 | C15 | H10 | 109.4° | 109.5° |
C14 | C15 | H11 | 109.5° | 109.5° |
C15 | C14 | H20 | 109.3° | 109.5° |
C15 | C14 | H21 | 109.3° | 109.4° |
C14 | S1 | O4 | 107.5° | 110.6° |
C14 | S1 | O3 | 108.0° | 110.5° |
C14 | S1 | N2 | 105.1° | 104.4° |
S1 | C14 | H20 | 109.3° | 109.5° |
S1 | C14 | H21 | 109.3° | 109.5° |
O4 | S1 | O3 | 119.4° | 121.1° |
O4 | S1 | N2 | 107.5° | 104.3° |
O3 | S1 | N2 | 108.3° | 104.2° |
S1 | N2 | C12 | 117.5° | 120.6° |
S1 | N2 | C13 | 116.6° | 120.7° |
N2 | C12 | C11 | 111.5° | 108.8° |
C12 | N2 | C13 | 111.3° | 118.7° |
N2 | C12 | H18 | 108.9° | 109.6° |
N2 | C12 | H19 | 108.9° | 109.6° |
C12 | C11 | C16 | 112.2° | 109.5° |
C12 | C11 | C10 | 110.9° | 109.3° |
C12 | C11 | H17 | 106.3° | 109.5° |
C11 | C12 | H18 | 109.0° | 109.6° |
C11 | C12 | H19 | 109.0° | 109.6° |
N2 | C13 | C9 | 108.6° | 108.8° |
N2 | C13 | H7 | 109.7° | 109.6° |
N2 | C13 | H8 | 109.7° | 109.7° |
C17 | C18 | C19 | 120.1° | 120.0° |
C18 | C17 | C16 | 121.2° | 120.0° |
C18 | C17 | H12 | 119.4° | 120.0° |
C17 | C18 | H22 | 119.9° | 120.0° |
C18 | C19 | C20 | 119.7° | 120.0° |
C19 | C18 | H22 | 120.0° | 120.0° |
C18 | C19 | H23 | 120.2° | 120.0° |
C13 | C9 | C10 | 109.1° | 109.3° |
C13 | C9 | C8 | 109.7° | 109.5° |
C9 | C13 | H7 | 109.7° | 109.6° |
C9 | C13 | H8 | 109.7° | 109.6° |
C13 | C9 | H16 | 108.4° | 109.5° |
C17 | C16 | C11 | 120.3° | 120.0° |
C17 | C16 | C21 | 117.7° | 120.0° |
C16 | C17 | H12 | 119.4° | 119.9° |
C19 | C20 | C21 | 120.2° | 120.0° |
C19 | C20 | H13 | 119.9° | 120.0° |
C20 | C19 | H23 | 120.2° | 119.9° |
C11 | C16 | C21 | 122.0° | 120.0° |
C16 | C11 | C10 | 114.3° | 109.5° |
C16 | C11 | H17 | 106.4° | 109.5° |
C16 | C21 | C20 | 121.2° | 120.0° |
C16 | C21 | H14 | 119.4° | 120.0° |
C21 | C20 | H13 | 119.9° | 120.0° |
C20 | C21 | H14 | 119.4° | 120.0° |
C11 | C10 | C9 | 111.8° | 109.5° |
C11 | C10 | H5 | 108.9° | 109.4° |
C11 | C10 | H6 | 108.9° | 109.5° |
C10 | C11 | H17 | 106.2° | 109.5° |
C10 | C9 | C8 | 113.0° | 109.5° |
C9 | C10 | H5 | 108.9° | 109.4° |
C9 | C10 | H6 | 108.9° | 109.5° |
C10 | C9 | H16 | 108.2° | 109.5° |
C9 | C8 | N1 | 114.6° | 120.0° |
C9 | C8 | O2 | 122.6° | 120.0° |
C8 | C9 | H16 | 108.4° | 109.5° |
N1 | C8 | O2 | 122.8° | 119.9° |
C8 | N1 | C5 | 128.0° | 120.1° |
C8 | N1 | H1 | 116.0° | 120.0° |
N1 | C5 | C6 | 115.9° | 120.0° |
N1 | C5 | C4 | 125.0° | 120.1° |
C5 | N1 | H1 | 116.0° | 119.9° |
C6 | C5 | C4 | 119.1° | 120.0° |
C5 | C6 | C7 | 120.5° | 120.0° |
C5 | C6 | H3 | 119.8° | 120.0° |
C5 | C4 | C3 | 120.5° | 120.0° |
C5 | C4 | H2 | 119.8° | 120.0° |
C6 | C7 | C2 | 120.3° | 120.0° |
C7 | C6 | H3 | 119.7° | 120.0° |
C6 | C7 | H4 | 119.9° | 120.0° |
C4 | C3 | C2 | 120.1° | 120.1° |
C3 | C4 | H2 | 119.8° | 120.0° |
C4 | C3 | H15 | 119.9° | 120.0° |
F2 | C1 | F1 | 107.6° | 109.5° |
F2 | C1 | O1 | 112.5° | 109.5° |
F2 | C1 | F3 | 106.2° | 109.5° |
C7 | C2 | C3 | 119.5° | 120.0° |
C7 | C2 | O1 | 118.8° | 120.0° |
C2 | C7 | H4 | 119.9° | 120.0° |
C3 | C2 | O1 | 121.6° | 120.0° |
C2 | C3 | H15 | 120.0° | 120.0° |
C2 | O1 | C1 | 119.2° | 117.0° |
F1 | C1 | O1 | 112.6° | 109.4° |
F1 | C1 | F3 | 107.1° | 109.5° |
O1 | C1 | F3 | 110.5° | 109.4° |
H5 | C10 | H6 | 109.5° | 109.5° |
H7 | C13 | H8 | 109.5° | 109.5° |
H9 | C15 | H10 | 109.5° | 109.4° |
H9 | C15 | H11 | 109.5° | 109.5° |
H10 | C15 | H11 | 109.5° | 109.5° |
H18 | C12 | H19 | 109.5° | 109.7° |
H20 | C14 | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C15 | C14 | S1 | H20 | 120.1° | 120.0° |
C15 | C14 | S1 | H21 | 120.1° | 120.0° |
C15 | C14 | S1 | O4 | 52.8° | 68.4° |
C15 | C14 | S1 | O3 | 77.3° | 68.4° |
C15 | C14 | S1 | N2 | 167.2° | 180.0° |
C14 | C15 | H9 | H10 | 120.0° | 119.9° |
C14 | C15 | H9 | H11 | 120.0° | 120.0° |
C14 | C15 | H10 | H11 | 120.0° | 120.0° |
C15 | C14 | H20 | H21 | 119.6° | 120.0° |
C14 | S1 | O4 | O3 | 123.5° | 131.5° |
C14 | S1 | O4 | N2 | 112.7° | 111.7° |
C14 | S1 | O3 | N2 | 113.3° | 111.7° |
C14 | S1 | N2 | C12 | 67.3° | 90.0° |
C14 | S1 | N2 | C13 | 68.7° | 90.0° |
S1 | C14 | C15 | H9 | 180.0° | 60.0° |
S1 | C14 | C15 | H10 | 60.0° | 180.0° |
S1 | C14 | C15 | H11 | 60.0° | 60.0° |
S1 | C14 | H20 | H21 | 119.6° | 120.0° |
O4 | S1 | O3 | N2 | 123.4° | 116.7° |
O4 | S1 | N2 | C12 | 47.1° | 26.1° |
O4 | S1 | N2 | C13 | 176.9° | 153.9° |
O4 | S1 | C14 | H20 | 173.0° | 171.6° |
O4 | S1 | C14 | H21 | 67.3° | 51.6° |
O3 | S1 | N2 | C12 | 177.4° | 153.9° |
O3 | S1 | N2 | C13 | 46.6° | 26.1° |
O3 | S1 | C14 | H20 | 42.8° | 51.6° |
O3 | S1 | C14 | H21 | 162.5° | 171.6° |
S1 | N2 | C12 | C13 | 138.2° | 180.0° |
S1 | N2 | C12 | C11 | 161.5° | 126.4° |
S1 | N2 | C13 | C9 | 156.3° | 126.4° |
S1 | N2 | C13 | H7 | 36.5° | 113.8° |
S1 | N2 | C13 | H8 | 83.8° | 6.5° |
S1 | N2 | C12 | H18 | 78.2° | 6.6° |
S1 | N2 | C12 | H19 | 41.2° | 113.8° |
N2 | S1 | C14 | H20 | 72.6° | 60.0° |
N2 | S1 | C14 | H21 | 47.1° | 60.1° |
N2 | C12 | C11 | H18 | 120.3° | 119.8° |
N2 | C12 | C11 | H19 | 120.3° | 119.7° |
C12 | N2 | C13 | C9 | 65.1° | 53.6° |
N2 | C12 | C11 | C16 | 179.7° | 174.6° |
N2 | C12 | C11 | C10 | 51.3° | 54.6° |
C12 | N2 | C13 | H7 | 175.0° | 66.2° |
C12 | N2 | C13 | H8 | 54.8° | 173.5° |
N2 | C12 | C11 | H17 | 63.7° | 65.3° |
N2 | C12 | H18 | H19 | 119.0° | 120.3° |
C11 | C12 | N2 | C13 | 60.3° | 53.6° |
C12 | C11 | C16 | C17 | 56.5° | 120.1° |
C12 | C11 | C16 | C10 | 127.3° | 119.8° |
C12 | C11 | C16 | H17 | 115.9° | 120.0° |
C12 | C11 | C16 | C21 | 123.4° | 59.9° |
C12 | C11 | C10 | H17 | 115.1° | 119.9° |
C12 | C11 | C10 | C9 | 49.2° | 61.4° |
C12 | C11 | C10 | H5 | 71.2° | 178.7° |
C12 | C11 | C10 | H6 | 169.5° | 58.7° |
C11 | C12 | H18 | H19 | 119.1° | 120.4° |
N2 | C13 | C9 | H7 | 119.9° | 119.8° |
N2 | C13 | C9 | H8 | 119.9° | 119.9° |
N2 | C13 | C9 | C10 | 61.1° | 54.7° |
N2 | C13 | C9 | C8 | 63.1° | 65.3° |
N2 | C13 | H7 | H8 | 120.4° | 120.4° |
N2 | C13 | C9 | H16 | 178.7° | 174.6° |
C13 | N2 | C12 | H18 | 60.0° | 173.4° |
C13 | N2 | C12 | H19 | 179.4° | 66.2° |
C17 | C18 | C19 | H22 | 180.0° | 179.9° |
C18 | C17 | C16 | H12 | 180.0° | 179.8° |
C17 | C18 | C19 | C20 | 0.2° | 0.1° |
C18 | C17 | C16 | C11 | 179.9° | 179.8° |
C18 | C17 | C16 | C21 | 0.2° | 0.2° |
C17 | C18 | C19 | H23 | 179.8° | 180.0° |
C19 | C18 | C17 | C16 | 0.1° | 0.1° |
C18 | C19 | C20 | H23 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.3° | 0.3° |
C19 | C18 | C17 | H12 | 180.0° | 179.7° |
C18 | C19 | C20 | H13 | 179.7° | 179.6° |
C13 | C9 | C10 | C11 | 54.2° | 61.4° |
C13 | C9 | C10 | C8 | 122.3° | 120.0° |
C13 | C9 | C10 | H16 | 117.7° | 120.0° |
C13 | C9 | C8 | H16 | 118.2° | 120.1° |
C13 | C9 | C8 | N1 | 60.2° | 60.1° |
C13 | C9 | C8 | O2 | 120.2° | 119.8° |
C13 | C9 | C10 | H5 | 66.1° | 178.6° |
C13 | C9 | C10 | H6 | 174.6° | 58.6° |
C9 | C13 | H7 | H8 | 120.4° | 120.3° |
C17 | C16 | C11 | C21 | 179.9° | 180.0° |
C17 | C16 | C21 | C20 | 0.1° | 0.6° |
C17 | C16 | C11 | C10 | 176.2° | 120.1° |
C17 | C16 | C21 | H14 | 179.9° | 179.5° |
C17 | C16 | C11 | H17 | 59.3° | 0.1° |
C16 | C17 | C18 | H22 | 179.9° | 180.0° |
C19 | C20 | C21 | C16 | 0.2° | 0.6° |
C19 | C20 | C21 | H13 | 180.0° | 179.4° |
C19 | C20 | C21 | H14 | 179.8° | 179.5° |
C20 | C19 | C18 | H22 | 179.8° | 180.0° |
C11 | C16 | C21 | C20 | 179.9° | 179.4° |
C16 | C11 | C10 | H17 | 117.0° | 120.1° |
C16 | C11 | C10 | C9 | 177.1° | 178.6° |
C16 | C11 | C10 | H5 | 56.8° | 58.7° |
C16 | C11 | C10 | H6 | 62.5° | 61.3° |
C11 | C16 | C17 | H12 | 0.0° | 0.0° |
C11 | C16 | C21 | H14 | 0.0° | 0.5° |
C16 | C11 | C12 | H18 | 60.0° | 65.6° |
C16 | C11 | C12 | H19 | 59.4° | 54.8° |
C16 | C21 | C20 | H14 | 180.0° | 180.0° |
C21 | C16 | C11 | C10 | 3.9° | 59.9° |
C21 | C16 | C17 | H12 | 179.8° | 180.0° |
C16 | C21 | C20 | H13 | 179.8° | 179.9° |
C21 | C16 | C11 | H17 | 120.8° | 179.9° |
C21 | C20 | C19 | H23 | 179.7° | 179.7° |
C11 | C10 | C9 | H5 | 120.4° | 119.9° |
C11 | C10 | C9 | H6 | 120.3° | 120.1° |
C11 | C10 | C9 | C8 | 68.0° | 58.6° |
C11 | C10 | H5 | H6 | 118.9° | 120.0° |
C11 | C10 | C9 | H16 | 171.9° | 178.6° |
C10 | C11 | C12 | H18 | 69.0° | 174.5° |
C10 | C11 | C12 | H19 | 171.6° | 65.1° |
C10 | C9 | C8 | H16 | 119.9° | 120.1° |
C10 | C9 | C8 | N1 | 177.9° | 180.0° |
C10 | C9 | C8 | O2 | 1.7° | 0.0° |
C9 | C10 | H5 | H6 | 118.9° | 120.0° |
C10 | C9 | C13 | H7 | 179.0° | 65.1° |
C10 | C9 | C13 | H8 | 58.8° | 174.6° |
C9 | C10 | C11 | H17 | 65.9° | 58.5° |
C9 | C8 | N1 | O2 | 179.6° | 179.9° |
C9 | C8 | N1 | C5 | 176.9° | 174.7° |
C9 | C8 | N1 | H1 | 3.1° | 5.6° |
C8 | C9 | C10 | H5 | 171.6° | 61.4° |
C8 | C9 | C10 | H6 | 52.3° | 178.6° |
C8 | C9 | C13 | H7 | 56.8° | 174.9° |
C8 | C9 | C13 | H8 | 177.0° | 54.6° |
C8 | N1 | C5 | H1 | 180.0° | 179.7° |
C8 | N1 | C5 | C6 | 166.7° | 33.3° |
C8 | N1 | C5 | C4 | 13.3° | 146.6° |
N1 | C8 | C9 | H16 | 58.0° | 59.9° |
O2 | C8 | N1 | C5 | 3.5° | 5.2° |
O2 | C8 | N1 | H1 | 176.5° | 174.5° |
O2 | C8 | C9 | H16 | 121.6° | 120.1° |
N1 | C5 | C6 | C4 | 180.0° | 179.9° |
N1 | C5 | C6 | C7 | 178.9° | 179.9° |
N1 | C5 | C4 | C3 | 179.2° | 180.0° |
N1 | C5 | C4 | H2 | 0.8° | 0.3° |
N1 | C5 | C6 | H3 | 1.1° | 0.0° |
C5 | C6 | C7 | H3 | 180.0° | 179.9° |
C6 | C5 | C4 | C3 | 0.8° | 0.0° |
C5 | C6 | C7 | C2 | 0.3° | 0.0° |
C6 | C5 | N1 | H1 | 13.3° | 147.0° |
C6 | C5 | C4 | H2 | 179.2° | 179.7° |
C5 | C6 | C7 | H4 | 179.6° | 180.0° |
C4 | C5 | C6 | C7 | 1.2° | 0.0° |
C5 | C4 | C3 | H2 | 180.0° | 179.7° |
C5 | C4 | C3 | C2 | 0.3° | 0.0° |
C4 | C5 | N1 | H1 | 166.7° | 33.1° |
C4 | C5 | C6 | H3 | 178.9° | 179.9° |
C5 | C4 | C3 | H15 | 179.7° | 179.7° |
C6 | C7 | C2 | H4 | 180.0° | 180.0° |
C6 | C7 | C2 | C3 | 0.8° | 0.1° |
C6 | C7 | C2 | O1 | 179.3° | 180.0° |
C4 | C3 | C2 | C7 | 1.1° | 0.0° |
C4 | C3 | C2 | H15 | 180.0° | 179.7° |
C4 | C3 | C2 | O1 | 179.6° | 180.0° |
F2 | C1 | O1 | C2 | 53.9° | 60.0° |
F2 | C1 | F1 | O1 | 124.6° | 120.0° |
F2 | C1 | F1 | F3 | 113.8° | 120.1° |
F2 | C1 | O1 | F3 | 118.5° | 120.0° |
C7 | C2 | C3 | O1 | 178.4° | 179.9° |
C7 | C2 | O1 | C1 | 119.5° | 180.0° |
C2 | C7 | C6 | H3 | 179.7° | 180.0° |
C7 | C2 | C3 | H15 | 178.9° | 179.8° |
C3 | C2 | O1 | C1 | 62.1° | 0.0° |
C2 | C3 | C4 | H2 | 179.7° | 179.7° |
C3 | C2 | C7 | H4 | 179.2° | 180.0° |
C2 | O1 | C1 | F1 | 67.8° | 60.0° |
C2 | O1 | C1 | F3 | 172.4° | 180.0° |
O1 | C2 | C7 | H4 | 0.7° | 0.0° |
O1 | C2 | C3 | H15 | 0.4° | 0.3° |
F1 | C1 | O1 | F3 | 119.7° | 120.0° |
H2 | C4 | C3 | H15 | 0.3° | 0.0° |
H3 | C6 | C7 | H4 | 0.3° | 0.1° |
H5 | C10 | C9 | H16 | 51.6° | 58.7° |
H5 | C10 | C11 | H17 | 173.7° | 61.4° |
H6 | C10 | C9 | H16 | 67.7° | 61.3° |
H6 | C10 | C11 | H17 | 54.4° | 178.6° |
H7 | C13 | C9 | H16 | 61.4° | 54.8° |
H8 | C13 | C9 | H16 | 58.8° | 65.4° |
H9 | C15 | H10 | H11 | 120.0° | 120.0° |
H9 | C15 | C14 | H20 | 59.8° | 179.9° |
H9 | C15 | C14 | H21 | 59.9° | 59.9° |
H10 | C15 | C14 | H20 | 60.1° | 60.0° |
H10 | C15 | C14 | H21 | 179.9° | 60.0° |
H11 | C15 | C14 | H20 | 179.8° | 60.0° |
H11 | C15 | C14 | H21 | 60.1° | 180.0° |
H12 | C17 | C18 | H22 | 0.0° | 0.2° |
H13 | C20 | C21 | H14 | 0.2° | 0.1° |
H13 | C20 | C19 | H23 | 0.3° | 0.3° |
H17 | C11 | C12 | H18 | 176.0° | 54.5° |
H17 | C11 | C12 | H19 | 56.6° | 174.9° |
H22 | C18 | C19 | H23 | 0.2° | 0.1° |