R8X
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
C9 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
C10 | C15 | sing | 1.42Å | 1.42Å | Aromatic |
N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
C15 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
C7 | N2 | sing | 1.40Å | 1.41Å | |
N2 | C6 | sing | 1.35Å | 1.35Å | |
O2 | S | doub | 1.42Å | 1.42Å | |
C6 | C5 | sing | 1.51Å | 1.53Å | |
C6 | O3 | doub | 1.21Å | 1.23Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | N1 | sing | 1.47Å | 1.47Å | |
C5 | C16 | sing | 1.51Å | 1.52Å | |
S | N1 | sing | 1.66Å | 1.60Å | |
S | O1 | doub | 1.42Å | 1.42Å | |
S | N | sing | 1.66Å | 1.60Å | |
N1 | C22 | sing | 1.47Å | 1.47Å | |
C3 | N | sing | 1.46Å | 1.47Å | |
C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
N | C2 | sing | 1.47Å | 1.48Å | |
C22 | C21 | sing | 1.51Å | 1.51Å | |
C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
O | C1 | sing | 1.43Å | 1.41Å | |
O | C | sing | 1.43Å | 1.42Å | |
C18 | CL | sing | 1.74Å | 1.74Å | |
C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
C1 | C2 | sing | 1.53Å | 1.51Å | |
C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C20 | H7 | sing | 1.08Å | 1.08Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.08Å | 1.08Å | |
C3 | H11 | sing | 1.09Å | 1.10Å | |
C3 | H12 | sing | 1.09Å | 1.10Å | |
C3 | H13 | sing | 1.09Å | 1.10Å | |
C2 | H14 | sing | 1.09Å | 1.10Å | |
C2 | H15 | sing | 1.09Å | 1.10Å | |
C1 | H16 | sing | 1.09Å | 1.10Å | |
C1 | H17 | sing | 1.09Å | 1.10Å | |
C | H18 | sing | 1.09Å | 1.10Å | |
C | H19 | sing | 1.09Å | 1.10Å | |
C | H20 | sing | 1.09Å | 1.10Å | |
N2 | H21 | sing | 0.97Å | 1.00Å | |
C14 | H22 | sing | 1.08Å | 1.08Å | |
C12 | H23 | sing | 1.08Å | 1.08Å | |
C11 | H24 | sing | 1.08Å | 1.08Å | |
C9 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C11 | C10 | 120.6° | 119.5° |
C11 | C12 | C13 | 120.6° | 121.1° |
C11 | C12 | H23 | 119.7° | 119.5° |
C12 | C11 | H24 | 119.7° | 120.3° |
C11 | C10 | C9 | 123.2° | 122.0° |
C11 | C10 | C15 | 119.1° | 119.3° |
C10 | C11 | H24 | 119.7° | 120.2° |
C12 | C13 | C14 | 120.6° | 120.9° |
C12 | C13 | H5 | 119.7° | 119.5° |
C13 | C12 | H23 | 119.7° | 119.4° |
C10 | C9 | N3 | 124.2° | 120.2° |
C9 | C10 | C15 | 117.7° | 118.7° |
C10 | C9 | H25 | 117.9° | 119.9° |
C9 | N3 | C8 | 117.5° | 122.9° |
N3 | C9 | H25 | 117.9° | 119.9° |
C10 | C15 | C14 | 118.1° | 119.6° |
C10 | C15 | C7 | 118.1° | 118.2° |
N3 | C8 | C7 | 125.1° | 121.6° |
N3 | C8 | H4 | 117.4° | 119.2° |
C13 | C14 | C15 | 121.0° | 119.5° |
C14 | C13 | H5 | 119.7° | 119.5° |
C13 | C14 | H22 | 119.5° | 120.3° |
C14 | C15 | C7 | 123.8° | 122.2° |
C15 | C14 | H22 | 119.5° | 120.2° |
C15 | C7 | C8 | 117.3° | 118.4° |
C15 | C7 | N2 | 118.5° | 120.8° |
C8 | C7 | N2 | 124.1° | 120.8° |
C7 | C8 | H4 | 117.4° | 119.2° |
C7 | N2 | C6 | 127.8° | 120.0° |
C7 | N2 | H21 | 116.1° | 120.0° |
N2 | C6 | C5 | 114.6° | 120.0° |
N2 | C6 | O3 | 123.3° | 120.0° |
C6 | N2 | H21 | 116.1° | 119.9° |
O2 | S | N1 | 108.1° | 106.4° |
O2 | S | O1 | 120.8° | 123.2° |
O2 | S | N | 108.6° | 106.4° |
C5 | C6 | O3 | 122.1° | 120.0° |
C6 | C5 | C4 | 111.9° | 109.2° |
C6 | C5 | C16 | 109.4° | 109.2° |
C6 | C5 | H3 | 108.2° | 109.2° |
C5 | C4 | N1 | 114.4° | 107.9° |
C4 | C5 | C16 | 110.7° | 110.8° |
C5 | C4 | H1 | 108.2° | 109.8° |
C5 | C4 | H2 | 108.2° | 109.8° |
C4 | C5 | H3 | 108.2° | 109.2° |
C4 | N1 | S | 118.0° | 121.3° |
C4 | N1 | C22 | 116.1° | 117.3° |
N1 | C4 | H1 | 108.2° | 109.8° |
N1 | C4 | H2 | 108.3° | 109.8° |
C5 | C16 | C17 | 120.1° | 117.6° |
C5 | C16 | C21 | 120.3° | 122.9° |
C16 | C5 | H3 | 108.4° | 109.2° |
N1 | S | O1 | 106.7° | 106.4° |
N1 | S | N | 103.3° | 107.2° |
S | N1 | C22 | 125.4° | 121.3° |
O1 | S | N | 108.0° | 106.4° |
S | N | C3 | 118.3° | 120.0° |
S | N | C2 | 126.5° | 120.0° |
N1 | C22 | C21 | 113.5° | 109.7° |
N1 | C22 | H8 | 108.5° | 109.4° |
N1 | C22 | H9 | 108.5° | 109.4° |
C3 | N | C2 | 115.0° | 120.0° |
N | C3 | H11 | 109.5° | 109.4° |
N | C3 | H12 | 109.5° | 109.5° |
N | C3 | H13 | 109.5° | 109.5° |
C17 | C16 | C21 | 119.5° | 119.5° |
C16 | C17 | C18 | 119.6° | 120.6° |
C16 | C17 | H6 | 120.2° | 119.7° |
C16 | C21 | C22 | 123.3° | 122.3° |
C16 | C21 | C20 | 118.9° | 119.9° |
C17 | C18 | CL | 119.1° | 120.1° |
C17 | C18 | C19 | 121.6° | 119.8° |
C18 | C17 | H6 | 120.2° | 119.8° |
N | C2 | C1 | 113.5° | 109.5° |
N | C2 | H14 | 108.5° | 109.4° |
N | C2 | H15 | 108.5° | 109.4° |
C22 | C21 | C20 | 117.6° | 117.8° |
C21 | C22 | H8 | 108.4° | 109.4° |
C21 | C22 | H9 | 108.4° | 109.4° |
C21 | C20 | C19 | 121.2° | 120.5° |
C21 | C20 | H7 | 119.4° | 119.8° |
C1 | O | C | 112.0° | 114.0° |
O | C1 | C2 | 109.2° | 109.5° |
O | C1 | H16 | 109.6° | 109.5° |
O | C1 | H17 | 109.5° | 109.4° |
O | C | H18 | 109.5° | 109.5° |
O | C | H19 | 109.5° | 109.5° |
O | C | H20 | 109.5° | 109.5° |
CL | C18 | C19 | 119.3° | 120.1° |
C18 | C19 | C20 | 119.0° | 119.7° |
C18 | C19 | H10 | 120.5° | 120.1° |
C1 | C2 | H14 | 108.5° | 109.5° |
C1 | C2 | H15 | 108.5° | 109.5° |
C2 | C1 | H16 | 109.5° | 109.5° |
C2 | C1 | H17 | 109.6° | 109.5° |
C19 | C20 | H7 | 119.4° | 119.7° |
C20 | C19 | H10 | 120.5° | 120.2° |
H1 | C4 | H2 | 109.5° | 109.8° |
H8 | C22 | H9 | 109.5° | 109.4° |
H11 | C3 | H12 | 109.5° | 109.4° |
H11 | C3 | H13 | 109.4° | 109.5° |
H12 | C3 | H13 | 109.4° | 109.5° |
H14 | C2 | H15 | 109.4° | 109.5° |
H16 | C1 | H17 | 109.5° | 109.5° |
H18 | C | H19 | 109.4° | 109.4° |
H18 | C | H20 | 109.4° | 109.5° |
H19 | C | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C11 | C10 | H24 | 180.0° | 179.9° |
C11 | C12 | C13 | H23 | 180.0° | 179.9° |
C12 | C11 | C10 | C9 | 179.3° | 179.9° |
C12 | C11 | C10 | C15 | 0.1° | 0.0° |
C11 | C12 | C13 | C14 | 0.0° | 0.1° |
C11 | C12 | C13 | H5 | 180.0° | 179.9° |
C10 | C11 | C12 | C13 | 0.1° | 0.0° |
C11 | C10 | C9 | C15 | 179.3° | 180.0° |
C11 | C10 | C9 | N3 | 179.4° | 180.0° |
C11 | C10 | C15 | C14 | 0.0° | 0.0° |
C11 | C10 | C15 | C7 | 179.1° | 180.0° |
C10 | C11 | C12 | H23 | 179.9° | 180.0° |
C11 | C10 | C9 | H25 | 0.6° | 0.0° |
C12 | C13 | C14 | H5 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.1° | 0.0° |
C12 | C13 | C14 | H22 | 179.9° | 180.0° |
C13 | C12 | C11 | H24 | 179.9° | 180.0° |
C10 | C9 | N3 | H25 | 180.0° | 180.0° |
C10 | C9 | N3 | C8 | 0.3° | 0.0° |
C9 | C10 | C15 | C14 | 179.4° | 179.9° |
C9 | C10 | C15 | C7 | 0.3° | 0.0° |
C9 | C10 | C11 | H24 | 0.7° | 0.0° |
N3 | C9 | C10 | C15 | 0.1° | 0.0° |
C9 | N3 | C8 | C7 | 0.0° | 0.0° |
C9 | N3 | C8 | H4 | 179.9° | 180.0° |
C10 | C15 | C14 | C13 | 0.1° | 0.0° |
C10 | C15 | C14 | C7 | 179.0° | 179.9° |
C10 | C15 | C7 | C8 | 0.5° | 0.1° |
C10 | C15 | C7 | N2 | 176.8° | 180.0° |
C10 | C15 | C14 | H22 | 179.9° | 180.0° |
C15 | C10 | C11 | H24 | 179.9° | 180.0° |
C15 | C10 | C9 | H25 | 179.9° | 180.0° |
N3 | C8 | C7 | C15 | 0.3° | 0.1° |
N3 | C8 | C7 | H4 | 180.0° | 180.0° |
N3 | C8 | C7 | N2 | 176.8° | 180.0° |
C8 | N3 | C9 | H25 | 179.8° | 180.0° |
C13 | C14 | C15 | H22 | 180.0° | 180.0° |
C13 | C14 | C15 | C7 | 178.9° | 180.0° |
C14 | C13 | C12 | H23 | 180.0° | 180.0° |
C14 | C15 | C7 | C8 | 179.5° | 180.0° |
C14 | C15 | C7 | N2 | 2.2° | 0.1° |
C15 | C14 | C13 | H5 | 179.9° | 179.9° |
C15 | C7 | C8 | N2 | 177.1° | 179.9° |
C15 | C7 | N2 | C6 | 98.5° | 152.0° |
C15 | C7 | C8 | H4 | 179.7° | 179.9° |
C15 | C7 | N2 | H21 | 81.5° | 27.9° |
C7 | C15 | C14 | H22 | 1.1° | 0.1° |
C8 | C7 | N2 | C6 | 78.6° | 27.9° |
C8 | C7 | N2 | H21 | 101.4° | 152.2° |
C7 | N2 | C6 | H21 | 180.0° | 179.9° |
C7 | N2 | C6 | C5 | 179.0° | 174.2° |
C7 | N2 | C6 | O3 | 0.6° | 5.9° |
N2 | C7 | C8 | H4 | 3.2° | 0.0° |
N2 | C6 | C5 | O3 | 179.6° | 179.9° |
N2 | C6 | C5 | C4 | 80.2° | 99.0° |
N2 | C6 | C5 | C16 | 156.7° | 139.7° |
N2 | C6 | C5 | H3 | 38.9° | 20.4° |
O2 | S | N1 | C4 | 14.5° | 15.9° |
O2 | S | N1 | O1 | 131.3° | 132.9° |
O2 | S | N1 | N | 114.9° | 113.5° |
O2 | S | O1 | N | 125.7° | 123.0° |
O2 | S | N1 | C22 | 174.4° | 163.8° |
O2 | S | N | C3 | 31.4° | 28.2° |
O2 | S | N | C2 | 143.6° | 151.7° |
C6 | C5 | C4 | C16 | 122.3° | 120.3° |
C6 | C5 | C4 | H3 | 119.1° | 119.3° |
C6 | C5 | C4 | N1 | 75.3° | 72.8° |
C6 | C5 | C16 | H3 | 117.7° | 119.3° |
C6 | C5 | C16 | C17 | 79.3° | 79.5° |
C6 | C5 | C16 | C21 | 98.0° | 100.4° |
C6 | C5 | C4 | H1 | 45.5° | 167.6° |
C6 | C5 | C4 | H2 | 164.0° | 46.8° |
C5 | C6 | N2 | H21 | 1.0° | 5.7° |
O3 | C6 | C5 | C4 | 99.4° | 81.0° |
O3 | C6 | C5 | C16 | 23.6° | 40.4° |
O3 | C6 | C5 | H3 | 141.5° | 159.7° |
O3 | C6 | N2 | H21 | 179.4° | 174.2° |
C5 | C4 | N1 | H1 | 120.7° | 119.6° |
C5 | C4 | N1 | H2 | 120.7° | 119.6° |
C4 | C5 | C16 | H3 | 118.5° | 120.4° |
C5 | C4 | N1 | S | 134.6° | 115.4° |
C5 | C4 | N1 | C22 | 53.6° | 64.3° |
C4 | C5 | C16 | C17 | 156.9° | 160.2° |
C4 | C5 | C16 | C21 | 25.8° | 19.9° |
C5 | C4 | H1 | H2 | 117.7° | 120.8° |
N1 | C4 | C5 | C16 | 47.1° | 47.5° |
C4 | N1 | S | C22 | 171.0° | 179.8° |
C4 | N1 | S | O1 | 116.8° | 148.9° |
C4 | N1 | S | N | 129.4° | 97.6° |
C4 | N1 | C22 | C21 | 33.8° | 44.3° |
N1 | C4 | H1 | H2 | 117.8° | 120.8° |
N1 | C4 | C5 | H3 | 165.6° | 167.9° |
C4 | N1 | C22 | H8 | 154.4° | 164.4° |
C4 | N1 | C22 | H9 | 86.8° | 75.7° |
C5 | C16 | C17 | C21 | 177.3° | 179.9° |
C5 | C16 | C17 | C18 | 175.7° | 179.5° |
C5 | C16 | C21 | C22 | 9.4° | 1.0° |
C5 | C16 | C21 | C20 | 174.4° | 179.4° |
C16 | C5 | C4 | H1 | 167.8° | 72.1° |
C16 | C5 | C4 | H2 | 73.7° | 167.1° |
C5 | C16 | C17 | H6 | 4.3° | 0.5° |
N1 | S | O1 | N | 110.5° | 114.1° |
N1 | S | N | C3 | 83.1° | 85.3° |
N1 | S | N | C2 | 101.9° | 94.8° |
S | N1 | C22 | C21 | 155.0° | 135.4° |
S | N1 | C4 | H1 | 13.9° | 125.0° |
S | N1 | C4 | H2 | 104.7° | 4.2° |
S | N1 | C22 | H8 | 34.4° | 15.4° |
S | N1 | C22 | H9 | 84.4° | 104.5° |
O1 | S | N1 | C22 | 54.3° | 30.9° |
O1 | S | N | C3 | 164.0° | 161.1° |
O1 | S | N | C2 | 11.0° | 18.8° |
N | S | N1 | C22 | 59.5° | 82.6° |
S | N | C3 | C2 | 175.6° | 179.9° |
S | N | C2 | C1 | 106.8° | 94.4° |
S | N | C3 | H11 | 180.0° | 90.1° |
S | N | C3 | H12 | 60.0° | 150.0° |
S | N | C3 | H13 | 60.0° | 30.0° |
S | N | C2 | H14 | 13.8° | 145.6° |
S | N | C2 | H15 | 132.6° | 25.7° |
N1 | C22 | C21 | C16 | 12.2° | 11.2° |
N1 | C22 | C21 | H8 | 120.6° | 120.0° |
N1 | C22 | C21 | H9 | 120.6° | 120.1° |
N1 | C22 | C21 | C20 | 171.5° | 169.2° |
C22 | N1 | C4 | H1 | 174.3° | 55.3° |
C22 | N1 | C4 | H2 | 67.2° | 176.1° |
N1 | C22 | H8 | H9 | 118.2° | 119.9° |
C3 | N | C2 | C1 | 68.3° | 85.5° |
N | C3 | H11 | H12 | 120.0° | 119.9° |
N | C3 | H11 | H13 | 120.0° | 120.0° |
N | C3 | H12 | H13 | 120.0° | 120.0° |
C3 | N | C2 | H14 | 171.1° | 34.5° |
C3 | N | C2 | H15 | 52.3° | 154.4° |
C16 | C17 | C18 | H6 | 180.0° | 180.0° |
C17 | C16 | C21 | C22 | 173.3° | 179.1° |
C17 | C16 | C21 | C20 | 2.9° | 0.5° |
C16 | C17 | C18 | CL | 176.0° | 180.0° |
C16 | C17 | C18 | C19 | 1.2° | 0.1° |
C17 | C16 | C5 | H3 | 38.5° | 39.9° |
C21 | C16 | C17 | C18 | 1.6° | 0.4° |
C16 | C21 | C22 | C20 | 176.2° | 179.6° |
C16 | C21 | C20 | C19 | 1.5° | 0.2° |
C21 | C16 | C5 | H3 | 144.3° | 140.3° |
C21 | C16 | C17 | H6 | 178.4° | 179.6° |
C16 | C21 | C20 | H7 | 178.5° | 179.7° |
C16 | C21 | C22 | H8 | 132.8° | 131.3° |
C16 | C21 | C22 | H9 | 108.4° | 108.8° |
C17 | C18 | CL | C19 | 177.2° | 179.9° |
C17 | C18 | C19 | C20 | 2.5° | 0.3° |
C17 | C18 | C19 | H10 | 177.4° | 179.8° |
N | C2 | C1 | O | 77.3° | 65.0° |
N | C2 | C1 | H14 | 120.6° | 120.0° |
N | C2 | C1 | H15 | 120.6° | 120.0° |
C2 | N | C3 | H11 | 4.4° | 90.0° |
C2 | N | C3 | H12 | 124.4° | 29.9° |
C2 | N | C3 | H13 | 115.6° | 149.9° |
N | C2 | H14 | H15 | 118.2° | 119.9° |
N | C2 | C1 | H16 | 42.6° | 175.0° |
N | C2 | C1 | H17 | 162.7° | 55.0° |
C22 | C21 | C20 | C19 | 174.9° | 179.4° |
C22 | C21 | C20 | H7 | 5.1° | 0.7° |
C21 | C22 | H8 | H9 | 118.1° | 119.9° |
C21 | C20 | C19 | C18 | 1.2° | 0.2° |
C21 | C20 | C19 | H7 | 180.0° | 179.9° |
C20 | C21 | C22 | H8 | 50.9° | 49.1° |
C20 | C21 | C22 | H9 | 67.8° | 70.8° |
C21 | C20 | C19 | H10 | 178.8° | 179.9° |
O | C1 | C2 | H16 | 120.0° | 120.0° |
O | C1 | C2 | H17 | 119.9° | 120.0° |
O | C1 | C2 | H14 | 43.3° | 55.0° |
O | C1 | C2 | H15 | 162.1° | 175.0° |
O | C1 | H16 | H17 | 120.1° | 120.0° |
C1 | O | C | H18 | 180.0° | 60.0° |
C1 | O | C | H19 | 60.0° | 60.0° |
C1 | O | C | H20 | 60.0° | 180.0° |
C | O | C1 | C2 | 107.6° | 180.0° |
C | O | C1 | H16 | 132.4° | 59.9° |
C | O | C1 | H17 | 12.3° | 60.0° |
O | C | H18 | H19 | 120.0° | 120.0° |
O | C | H18 | H20 | 120.0° | 120.0° |
O | C | H19 | H20 | 120.0° | 120.0° |
CL | C18 | C19 | C20 | 174.6° | 179.7° |
CL | C18 | C17 | H6 | 4.0° | 0.0° |
CL | C18 | C19 | H10 | 5.4° | 0.2° |
C18 | C19 | C20 | H10 | 180.0° | 179.9° |
C19 | C18 | C17 | H6 | 178.9° | 180.0° |
C18 | C19 | C20 | H7 | 178.8° | 179.9° |
C1 | C2 | H14 | H15 | 118.2° | 120.0° |
C2 | C1 | H16 | H17 | 120.1° | 120.0° |
H1 | C4 | C5 | H3 | 73.6° | 48.3° |
H2 | C4 | C5 | H3 | 44.9° | 72.6° |
H5 | C13 | C14 | H22 | 0.1° | 0.0° |
H5 | C13 | C12 | H23 | 0.0° | 0.0° |
H7 | C20 | C19 | H10 | 1.2° | 0.0° |
H11 | C3 | H12 | H13 | 120.0° | 120.0° |
H14 | C2 | C1 | H16 | 163.2° | 65.0° |
H14 | C2 | C1 | H17 | 76.6° | 175.0° |
H15 | C2 | C1 | H16 | 78.0° | 55.0° |
H15 | C2 | C1 | H17 | 42.1° | 65.0° |
H18 | C | H19 | H20 | 120.0° | 120.0° |
H23 | C12 | C11 | H24 | 0.1° | 0.1° |