QJK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
O15 | C16 | doub | 1.22Å | 1.22Å | |
CL1 | C11 | sing | 1.74Å | 1.74Å | |
C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C16 | sing | 1.48Å | 1.49Å | |
C14 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
C16 | C34 | sing | 1.47Å | 1.48Å | |
O7 | C35 | sing | 1.35Å | 1.35Å | |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C34 | C35 | doub | 1.35Å | 1.36Å | |
C34 | C33 | sing | 1.51Å | 1.52Å | |
C35 | C31 | sing | 1.48Å | 1.48Å | |
O5 | N4 | doub | 1.22Å | 1.22Å | |
C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
N4 | C19 | sing | 1.48Å | 1.49Å | |
N4 | O6 | sing | 1.22Å | 1.22Å | |
C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | C33 | sing | 1.51Å | 1.51Å | |
C22 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C33 | N32 | sing | 1.47Å | 1.47Å | |
C31 | O30 | doub | 1.22Å | 1.22Å | |
C31 | N32 | sing | 1.35Å | 1.35Å | |
C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
N32 | C29 | sing | 1.40Å | 1.40Å | |
C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
C29 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
C28 | C27 | sing | 1.40Å | 1.41Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
O2 | C1 | doub | 1.22Å | 1.22Å | |
C27 | C1 | sing | 1.47Å | 1.48Å | |
C27 | C26 | doub | 1.40Å | 1.42Å | Aromatic |
C1 | O3 | sing | 1.35Å | 1.35Å | |
C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
C26 | O23 | sing | 1.36Å | 1.36Å | |
C9 | H1 | sing | 1.08Å | 1.08Å | |
C10 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C20 | H5 | sing | 1.08Å | 1.08Å | |
C21 | H6 | sing | 1.08Å | 1.08Å | |
C24 | H7 | sing | 1.08Å | 1.08Å | |
C33 | H8 | sing | 1.09Å | 1.10Å | |
O3 | H9 | sing | 0.97Å | 0.95Å | |
O7 | H10 | sing | 0.97Å | 0.95Å | |
C17 | H11 | sing | 1.08Å | 1.08Å | |
C18 | H12 | sing | 1.08Å | 1.08Å | |
O23 | H13 | sing | 0.97Å | 0.95Å | |
C25 | H14 | sing | 1.08Å | 1.08Å | |
C28 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C10 | C11 | 120.2° | 120.1° |
C10 | C9 | C14 | 120.4° | 119.8° |
C10 | C9 | H1 | 119.8° | 120.1° |
C9 | C10 | H2 | 119.9° | 119.9° |
C10 | C11 | CL1 | 120.3° | 119.8° |
C10 | C11 | C12 | 120.3° | 120.3° |
C11 | C10 | H2 | 119.9° | 120.0° |
C9 | C14 | C16 | 119.9° | 120.1° |
C9 | C14 | C13 | 118.3° | 119.8° |
C14 | C9 | H1 | 119.8° | 120.1° |
O15 | C16 | C14 | 117.5° | 120.0° |
O15 | C16 | C34 | 117.7° | 120.0° |
CL1 | C11 | C12 | 119.4° | 119.9° |
C11 | C12 | C13 | 119.5° | 120.1° |
C11 | C12 | H3 | 120.2° | 119.9° |
C16 | C14 | C13 | 121.8° | 120.1° |
C14 | C16 | C34 | 124.8° | 120.0° |
C14 | C13 | C12 | 121.3° | 119.9° |
C14 | C13 | H4 | 119.4° | 120.1° |
C16 | C34 | C35 | 124.8° | 126.6° |
C16 | C34 | C33 | 130.1° | 126.7° |
O7 | C35 | C34 | 125.5° | 125.4° |
O7 | C35 | C31 | 124.1° | 125.4° |
C35 | O7 | H10 | 109.5° | 114.0° |
C13 | C12 | H3 | 120.2° | 120.0° |
C12 | C13 | H4 | 119.3° | 120.1° |
C35 | C34 | C33 | 105.1° | 106.7° |
C34 | C35 | C31 | 110.3° | 109.2° |
C34 | C33 | C22 | 114.6° | 110.2° |
C34 | C33 | N32 | 107.3° | 106.2° |
C34 | C33 | H8 | 107.4° | 110.0° |
C35 | C31 | O30 | 124.3° | 125.0° |
C35 | C31 | N32 | 110.1° | 110.0° |
O5 | N4 | C19 | 120.7° | 120.0° |
O5 | N4 | O6 | 118.9° | 120.1° |
C21 | C20 | C19 | 120.3° | 120.0° |
C20 | C21 | C22 | 120.1° | 120.0° |
C21 | C20 | H5 | 119.9° | 120.0° |
C20 | C21 | H6 | 119.9° | 120.0° |
C20 | C19 | N4 | 119.8° | 120.0° |
C20 | C19 | C18 | 119.6° | 120.0° |
C19 | C20 | H5 | 119.9° | 120.0° |
C21 | C22 | C33 | 120.7° | 120.0° |
C21 | C22 | C17 | 119.7° | 120.0° |
C22 | C21 | H6 | 119.9° | 120.0° |
C19 | N4 | O6 | 120.4° | 120.0° |
N4 | C19 | C18 | 120.6° | 120.0° |
C19 | C18 | C17 | 120.0° | 120.0° |
C19 | C18 | H12 | 120.0° | 120.0° |
C33 | C22 | C17 | 119.6° | 120.0° |
C22 | C33 | N32 | 111.8° | 110.1° |
C22 | C33 | H8 | 107.5° | 110.0° |
C22 | C17 | C18 | 120.3° | 120.0° |
C22 | C17 | H11 | 119.9° | 120.1° |
C33 | N32 | C31 | 107.2° | 107.9° |
C33 | N32 | C29 | 126.6° | 126.1° |
N32 | C33 | H8 | 108.0° | 110.1° |
O30 | C31 | N32 | 125.7° | 125.0° |
C31 | N32 | C29 | 126.2° | 126.0° |
C18 | C17 | H11 | 119.9° | 120.0° |
C17 | C18 | H12 | 120.0° | 120.0° |
N32 | C29 | C28 | 119.6° | 119.9° |
N32 | C29 | C24 | 120.4° | 119.9° |
C28 | C29 | C24 | 120.0° | 120.2° |
C29 | C28 | C27 | 120.4° | 119.8° |
C29 | C28 | H15 | 119.8° | 120.1° |
C29 | C24 | C25 | 120.4° | 120.4° |
C29 | C24 | H7 | 119.8° | 119.9° |
C28 | C27 | C1 | 119.3° | 120.1° |
C28 | C27 | C26 | 118.9° | 119.7° |
C27 | C28 | H15 | 119.8° | 120.1° |
C24 | C25 | C26 | 120.1° | 120.1° |
C25 | C24 | H7 | 119.8° | 119.8° |
C24 | C25 | H14 | 119.9° | 120.0° |
O2 | C1 | C27 | 121.0° | 120.0° |
O2 | C1 | O3 | 118.8° | 120.0° |
C1 | C27 | C26 | 121.8° | 120.2° |
C27 | C1 | O3 | 120.3° | 120.0° |
C27 | C26 | C25 | 120.2° | 119.9° |
C27 | C26 | O23 | 121.4° | 120.1° |
C1 | O3 | H9 | 109.5° | 117.0° |
C25 | C26 | O23 | 118.4° | 120.0° |
C26 | C25 | H14 | 119.9° | 119.9° |
C26 | O23 | H13 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | C10 | C11 | H2 | 180.0° | 179.9° |
C10 | C9 | C14 | H1 | 180.0° | 179.6° |
C9 | C10 | C11 | CL1 | 179.3° | 179.9° |
C9 | C10 | C11 | C12 | 0.8° | 0.0° |
C10 | C9 | C14 | C16 | 178.0° | 179.7° |
C10 | C9 | C14 | C13 | 1.5° | 0.1° |
C11 | C10 | C9 | C14 | 0.4° | 0.0° |
C10 | C11 | CL1 | C12 | 179.9° | 179.9° |
C10 | C11 | C12 | C13 | 0.6° | 0.0° |
C11 | C10 | C9 | H1 | 179.7° | 179.7° |
C10 | C11 | C12 | H3 | 179.4° | 180.0° |
C9 | C14 | C16 | O15 | 35.6° | 3.9° |
C9 | C14 | C16 | C13 | 176.3° | 179.8° |
C9 | C14 | C16 | C34 | 145.4° | 176.2° |
C9 | C14 | C13 | C12 | 3.0° | 0.0° |
C14 | C9 | C10 | H2 | 179.6° | 180.0° |
C9 | C14 | C13 | H4 | 177.0° | 179.9° |
O15 | C16 | C14 | C34 | 179.0° | 179.9° |
O15 | C16 | C14 | C13 | 140.7° | 175.9° |
O15 | C16 | C34 | C35 | 11.4° | 67.2° |
O15 | C16 | C34 | C33 | 169.9° | 113.0° |
CL1 | C11 | C12 | C13 | 179.3° | 180.0° |
CL1 | C11 | C10 | H2 | 0.8° | 0.0° |
CL1 | C11 | C12 | H3 | 0.7° | 0.0° |
C11 | C12 | C13 | C14 | 2.6° | 0.0° |
C11 | C12 | C13 | H3 | 180.0° | 180.0° |
C12 | C11 | C10 | H2 | 179.2° | 179.9° |
C11 | C12 | C13 | H4 | 177.4° | 180.0° |
C16 | C14 | C13 | C12 | 179.4° | 179.7° |
C14 | C16 | C34 | C35 | 167.6° | 112.9° |
C14 | C16 | C34 | C33 | 11.1° | 66.9° |
C16 | C14 | C9 | H1 | 2.0° | 0.1° |
C16 | C14 | C13 | H4 | 0.6° | 0.3° |
C13 | C14 | C16 | C34 | 38.3° | 4.0° |
C14 | C13 | C12 | H4 | 180.0° | 180.0° |
C13 | C14 | C9 | H1 | 178.5° | 179.7° |
C14 | C13 | C12 | H3 | 177.4° | 180.0° |
C16 | C34 | C35 | O7 | 0.6° | 0.0° |
C16 | C34 | C35 | C33 | 178.9° | 179.8° |
C16 | C34 | C35 | C31 | 178.8° | 180.0° |
C16 | C34 | C33 | C22 | 56.7° | 60.9° |
C16 | C34 | C33 | N32 | 178.6° | 179.8° |
C16 | C34 | C33 | H8 | 62.6° | 60.6° |
O7 | C35 | C34 | C31 | 179.4° | 180.0° |
O7 | C35 | C34 | C33 | 179.5° | 179.8° |
O7 | C35 | C31 | O30 | 0.2° | 0.1° |
O7 | C35 | C31 | N32 | 179.3° | 179.7° |
C35 | C34 | C33 | C22 | 124.5° | 119.3° |
C35 | C34 | C33 | N32 | 0.2° | 0.0° |
C34 | C35 | C31 | O30 | 179.2° | 180.0° |
C34 | C35 | C31 | N32 | 0.1° | 0.2° |
C35 | C34 | C33 | H8 | 116.2° | 119.2° |
C34 | C35 | O7 | H10 | 4.1° | 180.0° |
C33 | C34 | C35 | C31 | 0.1° | 0.1° |
C34 | C33 | C22 | C21 | 60.1° | 99.8° |
C34 | C33 | C22 | N32 | 122.3° | 116.9° |
C34 | C33 | C22 | H8 | 119.3° | 121.5° |
C34 | C33 | C22 | C17 | 122.5° | 80.2° |
C34 | C33 | N32 | H8 | 115.5° | 119.1° |
C34 | C33 | N32 | C31 | 0.3° | 0.1° |
C34 | C33 | N32 | C29 | 179.3° | 179.9° |
C35 | C31 | N32 | C33 | 0.2° | 0.2° |
C35 | C31 | O30 | N32 | 179.0° | 179.8° |
C35 | C31 | N32 | C29 | 179.4° | 179.8° |
C31 | C35 | O7 | H10 | 176.6° | 0.1° |
O5 | N4 | C19 | C20 | 26.1° | 179.8° |
O5 | N4 | C19 | O6 | 179.8° | 180.0° |
O5 | N4 | C19 | C18 | 154.0° | 0.0° |
C21 | C20 | C19 | H5 | 180.0° | 180.0° |
C20 | C21 | C22 | H6 | 180.0° | 180.0° |
C21 | C20 | C19 | N4 | 179.7° | 179.7° |
C21 | C20 | C19 | C18 | 0.4° | 0.0° |
C20 | C21 | C22 | C33 | 178.8° | 180.0° |
C20 | C21 | C22 | C17 | 1.4° | 0.0° |
C19 | C20 | C21 | C22 | 0.3° | 0.0° |
C20 | C19 | N4 | C18 | 180.0° | 179.7° |
C20 | C19 | N4 | O6 | 153.8° | 0.3° |
C20 | C19 | C18 | C17 | 0.1° | 0.0° |
C19 | C20 | C21 | H6 | 179.7° | 180.0° |
C20 | C19 | C18 | H12 | 179.9° | 180.0° |
C21 | C22 | C33 | C17 | 177.4° | 180.0° |
C21 | C22 | C33 | N32 | 62.2° | 143.4° |
C21 | C22 | C17 | C18 | 1.9° | 0.0° |
C22 | C21 | C20 | H5 | 179.7° | 180.0° |
C21 | C22 | C33 | H8 | 179.4° | 21.8° |
C21 | C22 | C17 | H11 | 178.1° | 180.0° |
N4 | C19 | C18 | C17 | 179.8° | 179.7° |
N4 | C19 | C20 | H5 | 0.3° | 0.3° |
N4 | C19 | C18 | H12 | 0.2° | 0.3° |
O6 | N4 | C19 | C18 | 26.2° | 180.0° |
C19 | C18 | C17 | C22 | 1.3° | 0.0° |
C19 | C18 | C17 | H12 | 180.0° | 180.0° |
C18 | C19 | C20 | H5 | 179.7° | 180.0° |
C19 | C18 | C17 | H11 | 178.7° | 180.0° |
C22 | C33 | N32 | H8 | 118.1° | 121.5° |
C22 | C33 | N32 | C31 | 126.1° | 119.2° |
C33 | C22 | C17 | C18 | 179.3° | 180.0° |
C22 | C33 | N32 | C29 | 54.3° | 60.8° |
C33 | C22 | C21 | H6 | 1.2° | 0.0° |
C33 | C22 | C17 | H11 | 0.7° | 0.0° |
C17 | C22 | C33 | N32 | 115.1° | 36.6° |
C22 | C17 | C18 | H11 | 180.0° | 180.0° |
C17 | C22 | C21 | H6 | 178.6° | 180.0° |
C17 | C22 | C33 | H8 | 3.3° | 158.2° |
C22 | C17 | C18 | H12 | 178.8° | 180.0° |
C33 | N32 | C31 | O30 | 179.4° | 180.0° |
C33 | N32 | C31 | C29 | 179.7° | 180.0° |
C33 | N32 | C29 | C28 | 116.2° | 180.0° |
C33 | N32 | C29 | C24 | 64.5° | 0.5° |
O30 | C31 | N32 | C29 | 0.3° | 0.0° |
C31 | N32 | C29 | C28 | 64.2° | 0.0° |
C31 | N32 | C29 | C24 | 115.0° | 179.5° |
C31 | N32 | C33 | H8 | 115.9° | 119.3° |
N32 | C29 | C28 | C24 | 179.2° | 179.5° |
N32 | C29 | C28 | C27 | 178.5° | 180.0° |
N32 | C29 | C24 | C25 | 179.7° | 179.5° |
N32 | C29 | C24 | H7 | 0.3° | 0.3° |
C29 | N32 | C33 | H8 | 63.8° | 60.7° |
N32 | C29 | C28 | H15 | 1.4° | 0.3° |
C29 | C28 | C27 | H15 | 180.0° | 179.7° |
C28 | C29 | C24 | C25 | 0.4° | 0.0° |
C29 | C28 | C27 | C1 | 179.6° | 179.8° |
C29 | C28 | C27 | C26 | 1.7° | 0.8° |
C28 | C29 | C24 | H7 | 179.5° | 179.7° |
C24 | C29 | C28 | C27 | 0.7° | 0.5° |
C29 | C24 | C25 | H7 | 180.0° | 179.7° |
C29 | C24 | C25 | C26 | 0.6° | 0.2° |
C29 | C24 | C25 | H14 | 179.5° | 179.7° |
C24 | C29 | C28 | H15 | 179.3° | 179.7° |
C28 | C27 | C1 | O2 | 20.0° | 179.2° |
C28 | C27 | C1 | C26 | 177.8° | 179.4° |
C28 | C27 | C1 | O3 | 160.1° | 0.6° |
C28 | C27 | C26 | C25 | 1.6° | 0.6° |
C28 | C27 | C26 | O23 | 179.0° | 179.5° |
C24 | C25 | C26 | C27 | 0.5° | 0.1° |
C24 | C25 | C26 | H14 | 180.0° | 180.0° |
C24 | C25 | C26 | O23 | 179.9° | 180.0° |
O2 | C1 | C27 | O3 | 179.9° | 179.8° |
O2 | C1 | C27 | C26 | 162.1° | 0.2° |
O2 | C1 | O3 | H9 | 0.0° | 0.3° |
C1 | C27 | C26 | C25 | 179.4° | 180.0° |
C1 | C27 | C26 | O23 | 1.2° | 0.1° |
C27 | C1 | O3 | H9 | 179.9° | 180.0° |
C1 | C27 | C28 | H15 | 0.4° | 0.0° |
C26 | C27 | C1 | O3 | 17.7° | 180.0° |
C27 | C26 | C25 | O23 | 179.4° | 179.9° |
C27 | C26 | O23 | H13 | 180.0° | 89.9° |
C27 | C26 | C25 | H14 | 179.5° | 180.0° |
C26 | C27 | C28 | H15 | 178.3° | 179.5° |
C26 | C25 | C24 | H7 | 179.4° | 180.0° |
C25 | C26 | O23 | H13 | 0.6° | 90.0° |
O23 | C26 | C25 | H14 | 0.1° | 0.1° |
H1 | C9 | C10 | H2 | 0.4° | 0.4° |
H3 | C12 | C13 | H4 | 2.6° | 0.0° |
H5 | C20 | C21 | H6 | 0.3° | 0.0° |
H7 | C24 | C25 | H14 | 0.6° | 0.0° |
H11 | C17 | C18 | H12 | 1.3° | 0.0° |