QOO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
C13 | N3 | sing | 1.31Å | 1.32Å | Aromatic |
C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
C17 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
N3 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
C19 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | N2 | sing | 1.40Å | 1.41Å | |
N2 | C10 | sing | 1.35Å | 1.35Å | |
C10 | C9 | sing | 1.51Å | 1.52Å | |
C10 | O | doub | 1.21Å | 1.23Å | |
C9 | C8 | sing | 1.51Å | 1.51Å | |
C8 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C21 | CL | sing | 1.74Å | 1.74Å | |
C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
C6 | N1 | sing | 1.40Å | 1.42Å | |
C3 | N1 | sing | 1.47Å | 1.47Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
N1 | C5 | sing | 1.47Å | 1.47Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C2 | N | sing | 1.47Å | 1.48Å | |
N | C4 | sing | 1.47Å | 1.48Å | |
N | S | sing | 1.66Å | 1.64Å | |
O1 | S | doub | 1.42Å | 1.43Å | |
S | O2 | doub | 1.42Å | 1.43Å | |
S | C1 | sing | 1.81Å | 1.78Å | |
C | C1 | sing | 1.53Å | 1.51Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.08Å | 1.08Å | |
C13 | H6 | sing | 1.08Å | 1.08Å | |
C15 | H7 | sing | 1.08Å | 1.08Å | |
C17 | H8 | sing | 1.08Å | 1.08Å | |
C20 | H9 | sing | 1.08Å | 1.08Å | |
C22 | H10 | sing | 1.08Å | 1.08Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C | H13 | sing | 1.09Å | 1.10Å | |
C | H14 | sing | 1.09Å | 1.10Å | |
C | H15 | sing | 1.09Å | 1.10Å | |
C3 | H16 | sing | 1.09Å | 1.10Å | |
C3 | H17 | sing | 1.09Å | 1.10Å | |
C2 | H18 | sing | 1.09Å | 1.10Å | |
C2 | H19 | sing | 1.09Å | 1.10Å | |
C9 | H20 | sing | 1.09Å | 1.10Å | |
C9 | H21 | sing | 1.09Å | 1.10Å | |
N2 | H22 | sing | 0.97Å | 1.00Å | |
C18 | H23 | sing | 1.08Å | 1.08Å | |
C16 | H24 | sing | 1.08Å | 1.08Å | |
C12 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C15 | C14 | 120.7° | 119.5° |
C15 | C16 | C17 | 120.5° | 121.1° |
C16 | C15 | H7 | 119.7° | 120.3° |
C15 | C16 | H24 | 119.8° | 119.5° |
C15 | C14 | C13 | 123.2° | 122.0° |
C15 | C14 | C19 | 119.0° | 119.3° |
C14 | C15 | H7 | 119.7° | 120.2° |
C16 | C17 | C18 | 120.6° | 121.0° |
C16 | C17 | H8 | 119.7° | 119.5° |
C17 | C16 | H24 | 119.7° | 119.4° |
C14 | C13 | N3 | 124.3° | 120.2° |
C13 | C14 | C19 | 117.8° | 118.7° |
C14 | C13 | H6 | 117.9° | 119.9° |
C13 | N3 | C12 | 117.5° | 122.9° |
N3 | C13 | H6 | 117.9° | 119.9° |
C14 | C19 | C18 | 118.1° | 119.6° |
C14 | C19 | C11 | 118.0° | 118.2° |
C17 | C18 | C19 | 121.1° | 119.5° |
C18 | C17 | H8 | 119.7° | 119.5° |
C17 | C18 | H23 | 119.4° | 120.2° |
N3 | C12 | C11 | 125.1° | 121.6° |
N3 | C12 | H25 | 117.5° | 119.2° |
C18 | C19 | C11 | 123.9° | 122.2° |
C19 | C18 | H23 | 119.5° | 120.3° |
C19 | C11 | C12 | 117.3° | 118.5° |
C19 | C11 | N2 | 118.6° | 120.8° |
C12 | C11 | N2 | 123.3° | 120.8° |
C11 | C12 | H25 | 117.5° | 119.2° |
C11 | N2 | C10 | 126.9° | 120.0° |
C11 | N2 | H22 | 116.6° | 120.0° |
N2 | C10 | C9 | 115.1° | 120.0° |
N2 | C10 | O | 123.3° | 120.0° |
C10 | N2 | H22 | 116.6° | 120.0° |
C9 | C10 | O | 121.6° | 120.0° |
C10 | C9 | C8 | 110.7° | 109.5° |
C10 | C9 | H20 | 109.2° | 109.5° |
C10 | C9 | H21 | 109.1° | 109.5° |
C9 | C8 | C20 | 119.9° | 120.0° |
C9 | C8 | C7 | 120.3° | 119.9° |
C8 | C9 | H20 | 109.2° | 109.5° |
C8 | C9 | H21 | 109.2° | 109.4° |
C20 | C8 | C7 | 119.5° | 120.1° |
C8 | C20 | C21 | 119.6° | 120.1° |
C8 | C20 | H9 | 120.2° | 120.0° |
C8 | C7 | C6 | 120.8° | 119.9° |
C8 | C7 | H5 | 119.6° | 120.0° |
C20 | C21 | CL | 118.7° | 120.0° |
C20 | C21 | C22 | 121.9° | 120.1° |
C21 | C20 | H9 | 120.2° | 119.9° |
C7 | C6 | C22 | 118.9° | 119.9° |
C7 | C6 | N1 | 120.6° | 120.1° |
C6 | C7 | H5 | 119.6° | 120.1° |
CL | C21 | C22 | 119.0° | 120.0° |
C21 | C22 | C6 | 119.2° | 119.9° |
C21 | C22 | H10 | 120.4° | 120.0° |
C22 | C6 | N1 | 120.4° | 120.0° |
C6 | C22 | H10 | 120.4° | 120.1° |
C6 | N1 | C3 | 119.4° | 111.0° |
C6 | N1 | C5 | 117.9° | 111.0° |
N1 | C3 | C2 | 111.0° | 109.3° |
C3 | N1 | C5 | 112.8° | 111.3° |
N1 | C3 | H16 | 109.1° | 109.5° |
N1 | C3 | H17 | 109.1° | 109.5° |
C3 | C2 | N | 109.0° | 108.6° |
C2 | C3 | H16 | 109.1° | 109.5° |
C2 | C3 | H17 | 109.1° | 109.5° |
C3 | C2 | H18 | 109.6° | 109.6° |
C3 | C2 | H19 | 109.6° | 109.7° |
N1 | C5 | C4 | 111.1° | 109.3° |
N1 | C5 | H3 | 109.0° | 109.5° |
N1 | C5 | H4 | 109.1° | 109.5° |
C5 | C4 | N | 108.9° | 108.6° |
C5 | C4 | H1 | 109.6° | 109.7° |
C5 | C4 | H2 | 109.6° | 109.6° |
C4 | C5 | H3 | 109.1° | 109.5° |
C4 | C5 | H4 | 109.1° | 109.5° |
C2 | N | C4 | 112.5° | 118.2° |
C2 | N | S | 118.7° | 120.9° |
N | C2 | H18 | 109.6° | 109.6° |
N | C2 | H19 | 109.6° | 109.6° |
C4 | N | S | 120.9° | 120.9° |
N | C4 | H1 | 109.6° | 109.7° |
N | C4 | H2 | 109.6° | 109.8° |
N | S | O1 | 107.0° | 104.3° |
N | S | O2 | 107.2° | 104.3° |
N | S | C1 | 105.6° | 104.5° |
O1 | S | O2 | 118.8° | 121.0° |
O1 | S | C1 | 108.2° | 110.5° |
O2 | S | C1 | 109.3° | 110.6° |
S | C1 | C | 112.1° | 109.5° |
S | C1 | H11 | 108.8° | 109.5° |
S | C1 | H12 | 108.8° | 109.5° |
C | C1 | H11 | 108.8° | 109.5° |
C | C1 | H12 | 108.8° | 109.5° |
C1 | C | H13 | 109.5° | 109.5° |
C1 | C | H14 | 109.5° | 109.5° |
C1 | C | H15 | 109.5° | 109.5° |
H1 | C4 | H2 | 109.5° | 109.6° |
H3 | C5 | H4 | 109.5° | 109.5° |
H11 | C1 | H12 | 109.5° | 109.4° |
H13 | C | H14 | 109.5° | 109.4° |
H13 | C | H15 | 109.5° | 109.5° |
H14 | C | H15 | 109.4° | 109.4° |
H16 | C3 | H17 | 109.4° | 109.6° |
H18 | C2 | H19 | 109.5° | 109.7° |
H20 | C9 | H21 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C15 | C14 | H7 | 180.0° | 179.9° |
C15 | C16 | C17 | H24 | 180.0° | 179.9° |
C16 | C15 | C14 | C13 | 179.5° | 180.0° |
C16 | C15 | C14 | C19 | 0.1° | 0.0° |
C15 | C16 | C17 | C18 | 0.0° | 0.0° |
C15 | C16 | C17 | H8 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.0° | 0.0° |
C15 | C14 | C13 | C19 | 179.4° | 180.0° |
C15 | C14 | C13 | N3 | 179.6° | 179.9° |
C15 | C14 | C19 | C18 | 0.2° | 0.0° |
C15 | C14 | C19 | C11 | 179.1° | 180.0° |
C15 | C14 | C13 | H6 | 0.3° | 0.0° |
C14 | C15 | C16 | H24 | 180.0° | 180.0° |
C16 | C17 | C18 | H8 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.1° | 0.0° |
C17 | C16 | C15 | H7 | 180.0° | 180.0° |
C16 | C17 | C18 | H23 | 180.0° | 179.9° |
C14 | C13 | N3 | H6 | 180.0° | 179.9° |
C14 | C13 | N3 | C12 | 0.6° | 0.1° |
C13 | C14 | C19 | C18 | 179.6° | 180.0° |
C13 | C14 | C19 | C11 | 0.4° | 0.0° |
C13 | C14 | C15 | H7 | 0.5° | 0.1° |
N3 | C13 | C14 | C19 | 0.9° | 0.0° |
C13 | N3 | C12 | C11 | 1.2° | 0.0° |
C13 | N3 | C12 | H25 | 178.8° | 180.0° |
C14 | C19 | C18 | C17 | 0.2° | 0.0° |
C14 | C19 | C18 | C11 | 179.2° | 180.0° |
C14 | C19 | C11 | C12 | 1.9° | 0.0° |
C14 | C19 | C11 | N2 | 168.7° | 180.0° |
C19 | C14 | C13 | H6 | 179.1° | 180.0° |
C19 | C14 | C15 | H7 | 179.9° | 180.0° |
C14 | C19 | C18 | H23 | 179.9° | 179.9° |
C17 | C18 | C19 | H23 | 180.0° | 179.9° |
C17 | C18 | C19 | C11 | 179.0° | 180.0° |
C18 | C17 | C16 | H24 | 180.0° | 180.0° |
N3 | C12 | C11 | C19 | 2.4° | 0.0° |
N3 | C12 | C11 | H25 | 180.0° | 180.0° |
N3 | C12 | C11 | N2 | 167.6° | 180.0° |
C12 | N3 | C13 | H6 | 179.4° | 180.0° |
C18 | C19 | C11 | C12 | 178.9° | 180.0° |
C18 | C19 | C11 | N2 | 10.5° | 0.1° |
C19 | C18 | C17 | H8 | 179.9° | 180.0° |
C19 | C11 | C12 | N2 | 170.1° | 180.0° |
C19 | C11 | N2 | C10 | 91.6° | 145.4° |
C19 | C11 | N2 | H22 | 88.4° | 34.6° |
C11 | C19 | C18 | H23 | 0.9° | 0.1° |
C19 | C11 | C12 | H25 | 177.6° | 180.0° |
C12 | C11 | N2 | C10 | 78.4° | 34.6° |
C12 | C11 | N2 | H22 | 101.7° | 145.4° |
C11 | N2 | C10 | H22 | 180.0° | 180.0° |
C11 | N2 | C10 | C9 | 178.3° | 175.6° |
C11 | N2 | C10 | O | 0.9° | 4.4° |
N2 | C11 | C12 | H25 | 12.4° | 0.1° |
N2 | C10 | C9 | O | 179.2° | 180.0° |
N2 | C10 | C9 | C8 | 162.4° | 180.0° |
N2 | C10 | C9 | H20 | 77.4° | 60.0° |
N2 | C10 | C9 | H21 | 42.2° | 60.0° |
C10 | C9 | C8 | H20 | 120.2° | 120.0° |
C10 | C9 | C8 | H21 | 120.2° | 120.0° |
C10 | C9 | C8 | C20 | 103.6° | 89.9° |
C10 | C9 | C8 | C7 | 70.3° | 89.9° |
C10 | C9 | H20 | H21 | 119.4° | 120.0° |
C9 | C10 | N2 | H22 | 1.7° | 4.5° |
O | C10 | C9 | C8 | 18.4° | 0.0° |
O | C10 | C9 | H20 | 101.8° | 120.0° |
O | C10 | C9 | H21 | 138.6° | 120.0° |
O | C10 | N2 | H22 | 179.2° | 175.6° |
C9 | C8 | C20 | C7 | 174.0° | 179.9° |
C9 | C8 | C20 | C21 | 171.9° | 180.0° |
C9 | C8 | C7 | C6 | 172.0° | 180.0° |
C9 | C8 | C7 | H5 | 8.1° | 0.0° |
C9 | C8 | C20 | H9 | 8.1° | 0.1° |
C8 | C9 | H20 | H21 | 119.4° | 119.9° |
C8 | C20 | C21 | H9 | 180.0° | 180.0° |
C20 | C8 | C7 | C6 | 2.0° | 0.1° |
C8 | C20 | C21 | CL | 170.6° | 180.0° |
C8 | C20 | C21 | C22 | 2.3° | 0.0° |
C20 | C8 | C7 | H5 | 178.0° | 179.9° |
C20 | C8 | C9 | H20 | 136.2° | 150.0° |
C20 | C8 | C9 | H21 | 16.6° | 30.1° |
C7 | C8 | C20 | C21 | 2.0° | 0.1° |
C8 | C7 | C6 | H5 | 180.0° | 180.0° |
C8 | C7 | C6 | C22 | 2.2° | 0.0° |
C8 | C7 | C6 | N1 | 174.5° | 179.7° |
C7 | C8 | C20 | H9 | 177.9° | 180.0° |
C7 | C8 | C9 | H20 | 49.9° | 30.1° |
C7 | C8 | C9 | H21 | 169.5° | 150.0° |
C20 | C21 | CL | C22 | 173.2° | 180.0° |
C20 | C21 | C22 | C6 | 2.5° | 0.0° |
C20 | C21 | C22 | H10 | 177.5° | 179.7° |
C7 | C6 | C22 | C21 | 2.4° | 0.0° |
C7 | C6 | C22 | N1 | 176.7° | 179.7° |
C7 | C6 | N1 | C3 | 19.2° | 55.4° |
C7 | C6 | N1 | C5 | 124.0° | 179.7° |
C7 | C6 | C22 | H10 | 177.6° | 179.7° |
CL | C21 | C22 | C6 | 170.4° | 180.0° |
CL | C21 | C20 | H9 | 9.4° | 0.0° |
CL | C21 | C22 | H10 | 9.6° | 0.3° |
C21 | C22 | C6 | H10 | 180.0° | 179.7° |
C21 | C22 | C6 | N1 | 174.3° | 179.7° |
C22 | C21 | C20 | H9 | 177.6° | 180.0° |
C22 | C6 | N1 | C3 | 164.1° | 124.3° |
C22 | C6 | N1 | C5 | 52.6° | 0.0° |
C22 | C6 | C7 | H5 | 177.8° | 180.0° |
C6 | N1 | C3 | C5 | 145.0° | 124.2° |
C6 | N1 | C3 | C2 | 160.0° | 172.7° |
C6 | N1 | C5 | C4 | 159.7° | 172.7° |
C6 | N1 | C5 | H3 | 39.4° | 52.8° |
C6 | N1 | C5 | H4 | 80.1° | 67.3° |
N1 | C6 | C7 | H5 | 5.5° | 0.3° |
N1 | C6 | C22 | H10 | 5.7° | 0.0° |
C6 | N1 | C3 | H16 | 79.7° | 67.3° |
C6 | N1 | C3 | H17 | 39.8° | 52.8° |
N1 | C3 | C2 | H16 | 120.2° | 119.9° |
N1 | C3 | C2 | H17 | 120.3° | 119.9° |
C3 | N1 | C5 | C4 | 54.8° | 63.1° |
N1 | C3 | C2 | N | 55.5° | 53.8° |
C3 | N1 | C5 | H3 | 175.0° | 176.9° |
C3 | N1 | C5 | H4 | 65.5° | 56.9° |
N1 | C3 | H16 | H17 | 119.3° | 120.1° |
N1 | C3 | C2 | H18 | 175.4° | 65.9° |
N1 | C3 | C2 | H19 | 64.5° | 173.5° |
C2 | C3 | N1 | C5 | 55.0° | 63.1° |
C3 | C2 | N | H18 | 120.0° | 119.7° |
C3 | C2 | N | H19 | 119.9° | 119.8° |
C3 | C2 | N | C4 | 58.9° | 51.2° |
C3 | C2 | N | S | 151.5° | 128.8° |
C2 | C3 | H16 | H17 | 119.3° | 120.1° |
C3 | C2 | H18 | H19 | 120.2° | 120.5° |
N1 | C5 | C4 | H3 | 120.2° | 120.0° |
N1 | C5 | C4 | H4 | 120.2° | 119.9° |
N1 | C5 | C4 | N | 55.1° | 53.9° |
N1 | C5 | C4 | H1 | 64.8° | 65.9° |
N1 | C5 | C4 | H2 | 175.0° | 173.7° |
N1 | C5 | H3 | H4 | 119.3° | 120.1° |
C5 | N1 | C3 | H16 | 65.3° | 56.9° |
C5 | N1 | C3 | H17 | 175.2° | 177.0° |
C5 | C4 | N | C2 | 58.6° | 51.2° |
C5 | C4 | N | H1 | 119.9° | 119.8° |
C5 | C4 | N | H2 | 119.9° | 119.8° |
C5 | C4 | N | S | 152.6° | 128.7° |
C5 | C4 | H1 | H2 | 120.2° | 120.3° |
C4 | C5 | H3 | H4 | 119.3° | 120.1° |
C2 | N | C4 | S | 148.8° | 180.0° |
C2 | N | S | O1 | 60.0° | 26.1° |
C2 | N | S | O2 | 171.6° | 154.0° |
C2 | N | S | C1 | 55.2° | 89.9° |
C2 | N | C4 | H1 | 61.3° | 68.6° |
C2 | N | C4 | H2 | 178.5° | 171.0° |
N | C2 | C3 | H16 | 64.8° | 66.1° |
N | C2 | C3 | H17 | 175.7° | 173.8° |
N | C2 | H18 | H19 | 120.2° | 120.4° |
C4 | N | S | O1 | 153.1° | 153.9° |
C4 | N | S | O2 | 24.7° | 26.1° |
C4 | N | S | C1 | 91.8° | 90.0° |
N | C4 | H1 | H2 | 120.3° | 120.6° |
N | C4 | C5 | H3 | 175.3° | 173.8° |
N | C4 | C5 | H4 | 65.2° | 66.1° |
C4 | N | C2 | H18 | 178.9° | 68.5° |
C4 | N | C2 | H19 | 61.0° | 171.0° |
N | S | O1 | O2 | 121.4° | 116.7° |
N | S | O1 | C1 | 113.4° | 111.7° |
N | S | O2 | C1 | 114.0° | 111.8° |
N | S | C1 | C | 112.2° | 180.0° |
S | N | C4 | H1 | 87.5° | 111.5° |
S | N | C4 | H2 | 32.7° | 9.0° |
N | S | C1 | H11 | 8.2° | 60.0° |
N | S | C1 | H12 | 127.4° | 60.0° |
S | N | C2 | H18 | 31.6° | 111.5° |
S | N | C2 | H19 | 88.6° | 9.0° |
O1 | S | O2 | C1 | 124.7° | 131.5° |
O1 | S | C1 | C | 2.1° | 68.4° |
O1 | S | C1 | H11 | 122.5° | 171.6° |
O1 | S | C1 | H12 | 118.3° | 51.6° |
O2 | S | C1 | C | 132.8° | 68.3° |
O2 | S | C1 | H11 | 106.8° | 51.6° |
O2 | S | C1 | H12 | 12.4° | 171.6° |
S | C1 | C | H11 | 120.4° | 120.0° |
S | C1 | C | H12 | 120.4° | 120.0° |
S | C1 | H11 | H12 | 118.8° | 120.0° |
S | C1 | C | H13 | 180.0° | 60.0° |
S | C1 | C | H14 | 60.0° | 180.0° |
S | C1 | C | H15 | 60.0° | 60.0° |
C | C1 | H11 | H12 | 118.8° | 120.0° |
C1 | C | H13 | H14 | 120.0° | 120.0° |
C1 | C | H13 | H15 | 120.0° | 120.0° |
C1 | C | H14 | H15 | 120.0° | 120.0° |
H1 | C4 | C5 | H3 | 55.4° | 54.0° |
H1 | C4 | C5 | H4 | 174.9° | 174.1° |
H2 | C4 | C5 | H3 | 64.8° | 66.3° |
H2 | C4 | C5 | H4 | 54.8° | 53.8° |
H7 | C15 | C16 | H24 | 0.0° | 0.1° |
H8 | C17 | C18 | H23 | 0.1° | 0.1° |
H8 | C17 | C16 | H24 | 0.0° | 0.0° |
H11 | C1 | C | H13 | 59.6° | 60.0° |
H11 | C1 | C | H14 | 179.6° | 60.0° |
H11 | C1 | C | H15 | 60.4° | 180.0° |
H12 | C1 | C | H13 | 59.6° | 180.0° |
H12 | C1 | C | H14 | 60.4° | 60.0° |
H12 | C1 | C | H15 | 179.6° | 60.0° |
H13 | C | H14 | H15 | 120.0° | 119.9° |
H16 | C3 | C2 | H18 | 55.2° | 174.2° |
H16 | C3 | C2 | H19 | 175.3° | 53.6° |
H17 | C3 | C2 | H18 | 64.3° | 54.0° |
H17 | C3 | C2 | H19 | 55.8° | 66.5° |