RFR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | S | sing | 1.81Å | 1.75Å | |
O3 | S | doub | 1.42Å | 1.43Å | |
C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
C8 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
C9 | C15 | sing | 1.42Å | 1.42Å | Aromatic |
S | N4 | sing | 1.66Å | 1.63Å | |
S | O2 | doub | 1.42Å | 1.43Å | |
C12 | N4 | sing | 1.39Å | 1.43Å | |
C12 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
N3 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
C15 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C6 | N2 | sing | 1.40Å | 1.42Å | |
N2 | C5 | sing | 1.35Å | 1.36Å | |
C5 | C4 | sing | 1.51Å | 1.53Å | |
C5 | O1 | doub | 1.21Å | 1.23Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | N1 | sing | 1.47Å | 1.46Å | |
C4 | C16 | sing | 1.51Å | 1.52Å | |
N | C | sing | 1.46Å | 1.45Å | |
N | C1 | sing | 1.35Å | 1.33Å | |
C2 | N1 | sing | 1.47Å | 1.46Å | |
C2 | C1 | sing | 1.51Å | 1.52Å | |
N1 | C22 | sing | 1.47Å | 1.47Å | |
C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C1 | O | doub | 1.21Å | 1.23Å | |
C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C21 | sing | 1.51Å | 1.51Å | |
C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | CL | sing | 1.74Å | 1.74Å | |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C17 | H9 | sing | 1.08Å | 1.08Å | |
C20 | H10 | sing | 1.08Å | 1.08Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C19 | H13 | sing | 1.08Å | 1.08Å | |
C2 | H14 | sing | 1.09Å | 1.10Å | |
C2 | H15 | sing | 1.09Å | 1.10Å | |
N | H16 | sing | 0.97Å | 1.00Å | |
C | H17 | sing | 1.09Å | 1.10Å | |
C | H18 | sing | 1.09Å | 1.10Å | |
C | H19 | sing | 1.09Å | 1.10Å | |
C3 | H20 | sing | 1.09Å | 1.10Å | |
C3 | H21 | sing | 1.09Å | 1.10Å | |
N2 | H22 | sing | 0.97Å | 1.00Å | |
C14 | H23 | sing | 1.08Å | 1.08Å | |
C11 | H24 | sing | 1.08Å | 1.08Å | |
N4 | H25 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | S | O3 | 108.6° | 110.6° |
C13 | S | N4 | 106.4° | 104.4° |
C13 | S | O2 | 108.4° | 110.5° |
S | C13 | H6 | 109.5° | 109.5° |
S | C13 | H7 | 109.4° | 109.5° |
S | C13 | H8 | 109.5° | 109.5° |
O3 | S | N4 | 108.3° | 104.2° |
O3 | S | O2 | 119.0° | 121.1° |
C11 | C10 | C9 | 120.5° | 119.8° |
C10 | C11 | C12 | 120.8° | 121.0° |
C11 | C10 | H5 | 119.7° | 120.1° |
C10 | C11 | H24 | 119.6° | 119.5° |
C10 | C9 | C8 | 123.6° | 121.8° |
C10 | C9 | C15 | 118.7° | 119.5° |
C9 | C10 | H5 | 119.8° | 120.1° |
C11 | C12 | N4 | 126.3° | 119.7° |
C11 | C12 | C14 | 119.7° | 120.6° |
C12 | C11 | H24 | 119.6° | 119.5° |
C9 | C8 | N3 | 123.9° | 120.3° |
C8 | C9 | C15 | 117.8° | 118.6° |
C9 | C8 | H4 | 118.0° | 119.9° |
C8 | N3 | C7 | 117.5° | 122.8° |
N3 | C8 | H4 | 118.0° | 119.8° |
C9 | C15 | C14 | 118.7° | 119.7° |
C9 | C15 | C6 | 118.5° | 118.2° |
N4 | S | O2 | 105.4° | 104.3° |
S | N4 | C12 | 131.1° | 120.0° |
S | N4 | H25 | 103.8° | 120.0° |
N4 | C12 | C14 | 113.9° | 119.7° |
C12 | N4 | H25 | 103.8° | 120.0° |
C12 | C14 | C15 | 121.5° | 119.3° |
C12 | C14 | H23 | 119.2° | 120.3° |
N3 | C7 | C6 | 125.4° | 121.6° |
N3 | C7 | H3 | 117.3° | 119.2° |
C14 | C15 | C6 | 122.7° | 122.1° |
C15 | C14 | H23 | 119.2° | 120.4° |
C15 | C6 | C7 | 116.8° | 118.5° |
C15 | C6 | N2 | 116.7° | 120.8° |
C7 | C6 | N2 | 126.0° | 120.8° |
C6 | C7 | H3 | 117.3° | 119.2° |
C6 | N2 | C5 | 128.9° | 120.0° |
C6 | N2 | H22 | 115.6° | 120.0° |
N2 | C5 | C4 | 114.7° | 120.0° |
N2 | C5 | O1 | 123.1° | 119.9° |
C5 | N2 | H22 | 115.6° | 119.9° |
C4 | C5 | O1 | 122.0° | 120.1° |
C5 | C4 | C3 | 111.9° | 109.3° |
C5 | C4 | C16 | 108.6° | 109.4° |
C5 | C4 | H2 | 108.6° | 109.4° |
C4 | C3 | N1 | 109.7° | 108.5° |
C3 | C4 | C16 | 110.4° | 110.0° |
C3 | C4 | H2 | 108.6° | 109.4° |
C4 | C3 | H20 | 109.4° | 109.7° |
C4 | C3 | H21 | 109.4° | 109.6° |
C3 | N1 | C2 | 115.2° | 111.0° |
C3 | N1 | C22 | 110.8° | 110.2° |
N1 | C3 | H20 | 109.4° | 109.6° |
N1 | C3 | H21 | 109.4° | 109.6° |
C4 | C16 | C17 | 120.1° | 118.5° |
C4 | C16 | C21 | 120.1° | 121.7° |
C16 | C4 | H2 | 108.8° | 109.4° |
C | N | C1 | 122.5° | 120.0° |
C | N | H16 | 118.7° | 120.0° |
N | C | H17 | 109.5° | 109.5° |
N | C | H18 | 109.4° | 109.5° |
N | C | H19 | 109.5° | 109.4° |
N | C1 | C2 | 115.6° | 120.0° |
N | C1 | O | 122.9° | 120.0° |
C1 | N | H16 | 118.8° | 120.0° |
N1 | C2 | C1 | 111.5° | 109.5° |
C2 | N1 | C22 | 113.3° | 111.0° |
N1 | C2 | H14 | 109.0° | 109.5° |
N1 | C2 | H15 | 109.0° | 109.5° |
C2 | C1 | O | 121.3° | 119.9° |
C1 | C2 | H14 | 109.0° | 109.5° |
C1 | C2 | H15 | 109.0° | 109.5° |
N1 | C22 | C21 | 112.1° | 110.5° |
N1 | C22 | H11 | 108.8° | 109.2° |
N1 | C22 | H12 | 108.8° | 109.3° |
C17 | C16 | C21 | 119.5° | 119.9° |
C16 | C17 | C18 | 119.6° | 120.3° |
C16 | C17 | H9 | 120.2° | 119.8° |
C16 | C21 | C22 | 120.9° | 121.8° |
C16 | C21 | C20 | 119.2° | 119.7° |
C17 | C18 | CL | 119.0° | 120.1° |
C17 | C18 | C19 | 121.6° | 119.8° |
C18 | C17 | H9 | 120.2° | 119.8° |
C22 | C21 | C20 | 119.9° | 118.5° |
C21 | C22 | H11 | 108.8° | 109.2° |
C21 | C22 | H12 | 108.8° | 109.3° |
C21 | C20 | C19 | 121.0° | 120.4° |
C21 | C20 | H10 | 119.5° | 119.8° |
CL | C18 | C19 | 119.3° | 120.1° |
C18 | C19 | C20 | 118.9° | 119.9° |
C18 | C19 | H13 | 120.5° | 120.0° |
C19 | C20 | H10 | 119.5° | 119.8° |
C20 | C19 | H13 | 120.5° | 120.1° |
H6 | C13 | H7 | 109.5° | 109.4° |
H6 | C13 | H8 | 109.5° | 109.4° |
H7 | C13 | H8 | 109.5° | 109.5° |
H11 | C22 | H12 | 109.4° | 109.2° |
H14 | C2 | H15 | 109.5° | 109.5° |
H17 | C | H18 | 109.5° | 109.5° |
H17 | C | H19 | 109.5° | 109.5° |
H18 | C | H19 | 109.4° | 109.5° |
H20 | C3 | H21 | 109.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C13 | S | O3 | N4 | 115.2° | 111.7° |
C13 | S | O3 | O2 | 124.6° | 131.6° |
C13 | S | N4 | O2 | 115.0° | 116.1° |
C13 | S | N4 | C12 | 129.7° | 61.6° |
S | C13 | H6 | H7 | 120.0° | 120.0° |
S | C13 | H6 | H8 | 120.0° | 120.0° |
S | C13 | H7 | H8 | 120.0° | 120.0° |
C13 | S | N4 | H25 | 107.5° | 118.3° |
O3 | S | N4 | O2 | 128.3° | 127.9° |
O3 | S | N4 | C12 | 13.1° | 54.5° |
O3 | S | C13 | H6 | 180.0° | 46.5° |
O3 | S | C13 | H7 | 60.0° | 73.4° |
O3 | S | C13 | H8 | 60.0° | 166.5° |
O3 | S | N4 | H25 | 135.9° | 125.6° |
C11 | C10 | C9 | H5 | 180.0° | 180.0° |
C10 | C11 | C12 | H24 | 180.0° | 179.9° |
C11 | C10 | C9 | C8 | 179.3° | 179.9° |
C11 | C10 | C9 | C15 | 0.7° | 0.1° |
C10 | C11 | C12 | N4 | 179.2° | 180.0° |
C10 | C11 | C12 | C14 | 0.5° | 0.0° |
C9 | C10 | C11 | C12 | 0.5° | 0.1° |
C10 | C9 | C8 | C15 | 178.6° | 180.0° |
C10 | C9 | C8 | N3 | 177.8° | 180.0° |
C10 | C9 | C15 | C14 | 2.0° | 0.1° |
C10 | C9 | C15 | C6 | 176.5° | 180.0° |
C10 | C9 | C8 | H4 | 2.2° | 0.0° |
C9 | C10 | C11 | H24 | 179.5° | 180.0° |
C11 | C12 | N4 | S | 2.5° | 46.3° |
C11 | C12 | N4 | C14 | 179.7° | 180.0° |
C11 | C12 | C14 | C15 | 0.9° | 0.0° |
C12 | C11 | C10 | H5 | 179.5° | 180.0° |
C11 | C12 | C14 | H23 | 179.1° | 180.0° |
C11 | C12 | N4 | H25 | 125.2° | 133.8° |
C9 | C8 | N3 | H4 | 180.0° | 180.0° |
C9 | C8 | N3 | C7 | 0.7° | 0.0° |
C8 | C9 | C15 | C14 | 179.3° | 179.9° |
C8 | C9 | C15 | C6 | 2.2° | 0.0° |
C8 | C9 | C10 | H5 | 0.7° | 0.0° |
N3 | C8 | C9 | C15 | 0.8° | 0.0° |
C8 | N3 | C7 | C6 | 0.8° | 0.0° |
C8 | N3 | C7 | H3 | 179.2° | 180.0° |
C9 | C15 | C14 | C12 | 2.1° | 0.0° |
C9 | C15 | C14 | C6 | 178.4° | 179.9° |
C9 | C15 | C6 | C7 | 2.1° | 0.0° |
C9 | C15 | C6 | N2 | 170.6° | 180.0° |
C15 | C9 | C8 | H4 | 179.2° | 180.0° |
C15 | C9 | C10 | H5 | 179.3° | 180.0° |
C9 | C15 | C14 | H23 | 177.9° | 180.0° |
S | N4 | C12 | H25 | 122.8° | 180.0° |
S | N4 | C12 | C14 | 177.8° | 133.8° |
N4 | S | C13 | H6 | 63.6° | 65.0° |
N4 | S | C13 | H7 | 176.4° | 175.0° |
N4 | S | C13 | H8 | 56.4° | 54.9° |
O2 | S | N4 | C12 | 115.2° | 177.7° |
O2 | S | C13 | H6 | 49.4° | 176.7° |
O2 | S | C13 | H7 | 70.6° | 63.4° |
O2 | S | C13 | H8 | 169.4° | 56.7° |
O2 | S | N4 | H25 | 7.5° | 2.3° |
N4 | C12 | C14 | C15 | 179.4° | 180.0° |
N4 | C12 | C14 | H23 | 0.6° | 0.0° |
N4 | C12 | C11 | H24 | 0.7° | 0.1° |
C12 | C14 | C15 | H23 | 180.0° | 180.0° |
C12 | C14 | C15 | C6 | 176.3° | 179.9° |
C14 | C12 | C11 | H24 | 179.6° | 179.9° |
C14 | C12 | N4 | H25 | 55.0° | 46.2° |
N3 | C7 | C6 | C15 | 0.6° | 0.0° |
N3 | C7 | C6 | H3 | 180.0° | 180.0° |
N3 | C7 | C6 | N2 | 171.3° | 180.0° |
C7 | N3 | C8 | H4 | 179.3° | 180.0° |
C14 | C15 | C6 | C7 | 179.5° | 179.9° |
C14 | C15 | C6 | N2 | 7.8° | 0.1° |
C15 | C6 | C7 | N2 | 171.9° | 180.0° |
C15 | C6 | N2 | C5 | 82.8° | 147.2° |
C15 | C6 | C7 | H3 | 179.4° | 180.0° |
C15 | C6 | N2 | H22 | 97.2° | 32.8° |
C6 | C15 | C14 | H23 | 3.7° | 0.0° |
C7 | C6 | N2 | C5 | 89.1° | 32.8° |
C7 | C6 | N2 | H22 | 90.9° | 147.2° |
C6 | N2 | C5 | H22 | 180.0° | 180.0° |
C6 | N2 | C5 | C4 | 165.6° | 174.9° |
C6 | N2 | C5 | O1 | 9.2° | 5.1° |
N2 | C6 | C7 | H3 | 8.7° | 0.0° |
N2 | C5 | C4 | O1 | 174.8° | 180.0° |
N2 | C5 | C4 | C3 | 94.9° | 179.6° |
N2 | C5 | C4 | C16 | 143.0° | 60.0° |
N2 | C5 | C4 | H2 | 24.9° | 59.8° |
C5 | C4 | C3 | C16 | 121.1° | 120.1° |
C5 | C4 | C3 | H2 | 119.8° | 119.8° |
C5 | C4 | C3 | N1 | 68.7° | 69.7° |
C5 | C4 | C16 | H2 | 118.0° | 119.8° |
C5 | C4 | C16 | C17 | 76.0° | 76.8° |
C5 | C4 | C16 | C21 | 97.4° | 103.2° |
C5 | C4 | C3 | H20 | 51.3° | 170.6° |
C5 | C4 | C3 | H21 | 171.2° | 50.0° |
C4 | C5 | N2 | H22 | 14.4° | 5.1° |
O1 | C5 | C4 | C3 | 79.9° | 0.5° |
O1 | C5 | C4 | C16 | 42.2° | 120.0° |
O1 | C5 | C4 | H2 | 160.3° | 120.2° |
O1 | C5 | N2 | H22 | 170.8° | 174.9° |
C4 | C3 | N1 | H20 | 120.1° | 119.8° |
C4 | C3 | N1 | H21 | 120.1° | 119.7° |
C3 | C4 | C16 | H2 | 119.0° | 120.1° |
C4 | C3 | N1 | C2 | 162.0° | 165.3° |
C4 | C3 | N1 | C22 | 67.7° | 71.3° |
C3 | C4 | C16 | C17 | 161.0° | 163.1° |
C3 | C4 | C16 | C21 | 25.6° | 16.9° |
C4 | C3 | H20 | H21 | 119.9° | 120.5° |
N1 | C3 | C4 | C16 | 52.3° | 50.4° |
C3 | N1 | C2 | C22 | 129.0° | 123.0° |
C3 | N1 | C2 | C1 | 132.5° | 171.0° |
C3 | N1 | C22 | C21 | 51.7° | 52.5° |
N1 | C3 | C4 | H2 | 171.5° | 170.6° |
C3 | N1 | C22 | H11 | 172.2° | 172.7° |
C3 | N1 | C22 | H12 | 68.6° | 67.8° |
C3 | N1 | C2 | H14 | 12.2° | 51.0° |
C3 | N1 | C2 | H15 | 107.2° | 69.0° |
N1 | C3 | H20 | H21 | 119.9° | 120.5° |
C4 | C16 | C17 | C21 | 173.5° | 180.0° |
C4 | C16 | C17 | C18 | 168.9° | 179.8° |
C4 | C16 | C21 | C22 | 12.2° | 0.4° |
C4 | C16 | C21 | C20 | 169.0° | 179.8° |
C4 | C16 | C17 | H9 | 11.1° | 0.2° |
C16 | C4 | C3 | H20 | 172.4° | 69.3° |
C16 | C4 | C3 | H21 | 67.7° | 170.1° |
C | N | C1 | H16 | 180.0° | 180.0° |
C | N | C1 | C2 | 163.0° | 180.0° |
C | N | C1 | O | 11.8° | 0.0° |
N | C | H17 | H18 | 120.0° | 120.0° |
N | C | H17 | H19 | 120.0° | 120.0° |
N | C | H18 | H19 | 120.0° | 120.0° |
N | C1 | C2 | N1 | 68.8° | 180.0° |
N | C1 | C2 | O | 174.9° | 180.0° |
N | C1 | C2 | H14 | 51.5° | 60.0° |
N | C1 | C2 | H15 | 170.9° | 60.0° |
C1 | N | C | H17 | 180.0° | 180.0° |
C1 | N | C | H18 | 60.0° | 60.0° |
C1 | N | C | H19 | 60.0° | 60.0° |
N1 | C2 | C1 | H14 | 120.3° | 120.0° |
N1 | C2 | C1 | H15 | 120.3° | 120.0° |
N1 | C2 | C1 | O | 106.1° | 0.0° |
C2 | N1 | C22 | C21 | 177.1° | 176.0° |
C2 | N1 | C22 | H11 | 56.6° | 63.8° |
C2 | N1 | C22 | H12 | 62.6° | 55.6° |
N1 | C2 | H14 | H15 | 119.1° | 120.0° |
C2 | N1 | C3 | H20 | 42.0° | 75.0° |
C2 | N1 | C3 | H21 | 77.9° | 45.6° |
C1 | C2 | N1 | C22 | 98.6° | 66.1° |
C1 | C2 | H14 | H15 | 119.1° | 120.0° |
C2 | C1 | N | H16 | 17.0° | 0.0° |
N1 | C22 | C21 | C16 | 24.2° | 17.5° |
N1 | C22 | C21 | H11 | 120.4° | 120.2° |
N1 | C22 | C21 | H12 | 120.4° | 120.3° |
N1 | C22 | C21 | C20 | 157.0° | 162.7° |
N1 | C22 | H11 | H12 | 118.8° | 119.5° |
C22 | N1 | C2 | H14 | 141.1° | 173.9° |
C22 | N1 | C2 | H15 | 21.8° | 53.9° |
C22 | N1 | C3 | H20 | 172.2° | 48.5° |
C22 | N1 | C3 | H21 | 52.3° | 169.0° |
C16 | C17 | C18 | H9 | 180.0° | 180.0° |
C17 | C16 | C21 | C22 | 174.3° | 179.6° |
C17 | C16 | C21 | C20 | 4.5° | 0.2° |
C16 | C17 | C18 | CL | 177.7° | 180.0° |
C16 | C17 | C18 | C19 | 1.3° | 0.0° |
C17 | C16 | C4 | H2 | 42.0° | 43.0° |
C21 | C16 | C17 | C18 | 4.5° | 0.2° |
C16 | C21 | C22 | C20 | 178.8° | 179.8° |
C16 | C21 | C20 | C19 | 1.2° | 0.1° |
C21 | C16 | C4 | H2 | 144.6° | 137.0° |
C21 | C16 | C17 | H9 | 175.4° | 179.8° |
C16 | C21 | C20 | H10 | 178.7° | 179.8° |
C16 | C21 | C22 | H11 | 144.6° | 137.7° |
C16 | C21 | C22 | H12 | 96.2° | 102.8° |
O | C1 | C2 | H14 | 133.6° | 120.0° |
O | C1 | C2 | H15 | 14.2° | 120.0° |
O | C1 | N | H16 | 168.2° | 180.0° |
C17 | C18 | CL | C19 | 179.0° | 180.0° |
C17 | C18 | C19 | C20 | 2.0° | 0.1° |
C17 | C18 | C19 | H13 | 178.0° | 179.8° |
C22 | C21 | C20 | C19 | 177.6° | 179.7° |
C22 | C21 | C20 | H10 | 2.4° | 0.3° |
C21 | C22 | H11 | H12 | 118.8° | 119.5° |
C21 | C20 | C19 | C18 | 2.0° | 0.1° |
C21 | C20 | C19 | H10 | 180.0° | 179.9° |
C20 | C21 | C22 | H11 | 36.6° | 42.5° |
C20 | C21 | C22 | H12 | 82.6° | 77.0° |
C21 | C20 | C19 | H13 | 178.0° | 179.9° |
CL | C18 | C19 | C20 | 179.1° | 179.9° |
CL | C18 | C17 | H9 | 2.4° | 0.1° |
CL | C18 | C19 | H13 | 1.0° | 0.2° |
C18 | C19 | C20 | H13 | 180.0° | 179.9° |
C19 | C18 | C17 | H9 | 178.7° | 180.0° |
C18 | C19 | C20 | H10 | 178.0° | 180.0° |
H2 | C4 | C3 | H20 | 68.5° | 50.8° |
H2 | C4 | C3 | H21 | 51.4° | 69.8° |
H5 | C10 | C11 | H24 | 0.5° | 0.1° |
H6 | C13 | H7 | H8 | 120.0° | 120.0° |
H10 | C20 | C19 | H13 | 2.0° | 0.1° |
H16 | N | C | H17 | 0.0° | 0.0° |
H16 | N | C | H18 | 120.0° | 120.0° |
H16 | N | C | H19 | 120.0° | 120.0° |
H17 | C | H18 | H19 | 120.0° | 120.0° |