YSM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F1 | C25 | sing | 1.35Å | 1.36Å | |
C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C26 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.51Å | 1.52Å | |
C20 | O4 | sing | 1.43Å | 1.41Å | |
O4 | C19 | sing | 1.36Å | 1.40Å | |
C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
CL1 | C17 | sing | 1.74Å | 1.78Å | |
C19 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
C27 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.48Å | 1.52Å | |
O1 | C1 | doub | 1.22Å | 1.40Å | |
C14 | C1 | sing | 1.42Å | 1.38Å | |
C14 | C13 | doub | 1.38Å | 1.38Å | |
C1 | N1 | sing | 1.35Å | 1.34Å | |
C13 | C8 | sing | 1.41Å | 1.38Å | |
N1 | C2 | sing | 1.40Å | 1.47Å | |
N1 | C7 | sing | 1.36Å | 1.34Å | |
C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
C3 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.39Å | |
C8 | C9 | sing | 1.48Å | 1.53Å | |
C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
N2 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
C11 | C9 | doub | 1.36Å | 1.40Å | |
C11 | N4 | sing | 1.37Å | 1.35Å | |
C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
C9 | C10 | sing | 1.47Å | 1.39Å | |
N4 | C12 | sing | 1.34Å | 1.34Å | |
C10 | O2 | doub | 1.22Å | 1.40Å | |
C10 | N3 | sing | 1.35Å | 1.35Å | |
C12 | N3 | sing | 1.35Å | 1.34Å | |
C12 | O3 | doub | 1.22Å | 1.39Å | |
C3 | H1 | sing | 1.08Å | 1.08Å | |
N3 | H6 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C16 | H10 | sing | 1.08Å | 1.08Å | |
C18 | H11 | sing | 1.08Å | 1.08Å | |
C20 | H13 | sing | 1.09Å | 1.10Å | |
C20 | H12 | sing | 1.09Å | 1.10Å | |
C22 | H14 | sing | 1.08Å | 1.08Å | |
C23 | H15 | sing | 1.08Å | 1.08Å | |
C24 | H16 | sing | 1.08Å | 1.08Å | |
C26 | H17 | sing | 1.08Å | 1.08Å | |
C27 | H18 | sing | 1.08Å | 1.08Å | |
N4 | H8 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F1 | C25 | C24 | 119.3° | 120.0° |
F1 | C25 | C26 | 120.0° | 120.1° |
C24 | C25 | C26 | 120.7° | 119.9° |
C25 | C24 | C23 | 120.0° | 120.0° |
C25 | C24 | H16 | 119.9° | 120.0° |
C25 | C26 | C21 | 119.1° | 120.0° |
C25 | C26 | H17 | 120.5° | 120.0° |
C24 | C23 | C22 | 119.2° | 120.0° |
C24 | C23 | H15 | 120.4° | 120.0° |
C23 | C24 | H16 | 120.0° | 120.0° |
C26 | C21 | C22 | 120.3° | 120.0° |
C26 | C21 | C20 | 120.1° | 120.0° |
C21 | C26 | H17 | 120.5° | 120.0° |
C23 | C22 | C21 | 120.6° | 120.1° |
C23 | C22 | H14 | 119.7° | 120.0° |
C22 | C23 | H15 | 120.4° | 120.0° |
C22 | C21 | C20 | 119.6° | 120.0° |
C21 | C22 | H14 | 119.7° | 120.0° |
C21 | C20 | O4 | 108.1° | 109.4° |
C21 | C20 | H13 | 109.8° | 109.5° |
C21 | C20 | H12 | 109.8° | 109.5° |
C20 | O4 | C19 | 113.0° | 117.0° |
O4 | C20 | H13 | 109.8° | 109.4° |
O4 | C20 | H12 | 109.8° | 109.4° |
O4 | C19 | C18 | 121.0° | 119.9° |
O4 | C19 | C27 | 118.3° | 120.0° |
C19 | C18 | C17 | 118.9° | 120.1° |
C18 | C19 | C27 | 120.6° | 120.1° |
C19 | C18 | H11 | 120.6° | 119.9° |
C18 | C17 | CL1 | 120.2° | 119.9° |
C18 | C17 | C16 | 120.8° | 120.2° |
C17 | C18 | H11 | 120.5° | 120.0° |
CL1 | C17 | C16 | 119.0° | 119.9° |
C19 | C27 | C15 | 119.9° | 119.8° |
C19 | C27 | H18 | 120.0° | 120.0° |
C17 | C16 | C15 | 119.9° | 119.9° |
C17 | C16 | H10 | 120.1° | 120.0° |
C27 | C15 | C16 | 119.9° | 119.8° |
C27 | C15 | C14 | 119.9° | 120.1° |
C15 | C27 | H18 | 120.0° | 120.1° |
C16 | C15 | C14 | 120.2° | 120.1° |
C15 | C16 | H10 | 120.1° | 120.1° |
C15 | C14 | C1 | 120.9° | 120.4° |
C15 | C14 | C13 | 119.5° | 120.4° |
O1 | C1 | C14 | 118.5° | 119.9° |
O1 | C1 | N1 | 121.1° | 119.9° |
C1 | C14 | C13 | 119.6° | 119.2° |
C14 | C1 | N1 | 120.4° | 120.2° |
C14 | C13 | C8 | 120.0° | 119.0° |
C14 | C13 | H9 | 120.0° | 120.6° |
C1 | N1 | C2 | 119.9° | 119.4° |
C1 | N1 | C7 | 120.8° | 121.1° |
C13 | C8 | C7 | 118.1° | 119.7° |
C13 | C8 | C9 | 117.9° | 120.2° |
C8 | C13 | H9 | 120.0° | 120.4° |
C2 | N1 | C7 | 119.3° | 119.5° |
N1 | C2 | C3 | 119.2° | 120.4° |
N1 | C2 | C6 | 122.1° | 120.5° |
N1 | C7 | C8 | 121.2° | 120.8° |
N1 | C7 | H5 | 119.4° | 119.6° |
C3 | C2 | C6 | 118.8° | 119.1° |
C2 | C3 | N2 | 122.2° | 120.6° |
C2 | C3 | H1 | 118.9° | 119.8° |
C2 | C6 | C5 | 118.1° | 118.3° |
C2 | C6 | H4 | 120.9° | 120.8° |
C3 | N2 | C4 | 119.9° | 121.8° |
N2 | C3 | H1 | 118.9° | 119.6° |
C7 | C8 | C9 | 123.9° | 120.1° |
C8 | C7 | H5 | 119.4° | 119.6° |
C8 | C9 | C11 | 119.2° | 120.8° |
C8 | C9 | C10 | 123.3° | 120.9° |
C6 | C5 | C4 | 120.9° | 119.3° |
C6 | C5 | H3 | 119.6° | 120.4° |
C5 | C6 | H4 | 121.0° | 120.8° |
N2 | C4 | C5 | 120.1° | 120.9° |
N2 | C4 | H2 | 120.0° | 119.6° |
C9 | C11 | N4 | 120.6° | 119.5° |
C11 | C9 | C10 | 117.5° | 118.3° |
C9 | C11 | H7 | 119.7° | 120.3° |
C11 | N4 | C12 | 119.9° | 121.4° |
N4 | C11 | H7 | 119.7° | 120.2° |
C11 | N4 | H8 | 120.1° | 119.3° |
C5 | C4 | H2 | 119.9° | 119.5° |
C4 | C5 | H3 | 119.5° | 120.3° |
C9 | C10 | O2 | 121.4° | 120.6° |
C9 | C10 | N3 | 119.7° | 118.7° |
N4 | C12 | N3 | 121.1° | 121.8° |
N4 | C12 | O3 | 120.2° | 119.1° |
C12 | N4 | H8 | 120.0° | 119.3° |
O2 | C10 | N3 | 118.8° | 120.6° |
C10 | N3 | C12 | 121.2° | 120.3° |
C10 | N3 | H6 | 119.4° | 119.9° |
N3 | C12 | O3 | 118.7° | 119.1° |
C12 | N3 | H6 | 119.4° | 119.8° |
H13 | C20 | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F1 | C25 | C24 | C26 | 179.9° | 179.7° |
F1 | C25 | C24 | C23 | 179.8° | 179.9° |
F1 | C25 | C26 | C21 | 179.4° | 179.7° |
F1 | C25 | C24 | H16 | 0.2° | 0.1° |
F1 | C25 | C26 | H17 | 0.7° | 0.3° |
C25 | C24 | C23 | H16 | 180.0° | 179.9° |
C24 | C25 | C26 | C21 | 0.5° | 0.6° |
C25 | C24 | C23 | C22 | 0.2° | 0.1° |
C25 | C24 | C23 | H15 | 179.8° | 180.0° |
C24 | C25 | C26 | H17 | 179.5° | 180.0° |
C26 | C25 | C24 | C23 | 0.1° | 0.3° |
C25 | C26 | C21 | H17 | 180.0° | 179.4° |
C25 | C26 | C21 | C22 | 0.6° | 0.6° |
C25 | C26 | C21 | C20 | 179.0° | 179.8° |
C26 | C25 | C24 | H16 | 179.9° | 179.8° |
C24 | C23 | C22 | H15 | 180.0° | 179.9° |
C24 | C23 | C22 | C21 | 0.2° | 0.1° |
C24 | C23 | C22 | H14 | 179.8° | 180.0° |
C26 | C21 | C22 | C23 | 0.3° | 0.4° |
C26 | C21 | C22 | C20 | 178.4° | 179.6° |
C26 | C21 | C20 | O4 | 112.0° | 90.3° |
C26 | C21 | C20 | H13 | 128.2° | 149.7° |
C26 | C21 | C20 | H12 | 7.8° | 29.7° |
C26 | C21 | C22 | H14 | 179.7° | 179.7° |
C23 | C22 | C21 | H14 | 180.0° | 179.9° |
C23 | C22 | C21 | C20 | 178.7° | 180.0° |
C22 | C23 | C24 | H16 | 179.7° | 180.0° |
C22 | C21 | C20 | O4 | 66.4° | 90.1° |
C22 | C21 | C20 | H13 | 53.4° | 29.9° |
C22 | C21 | C20 | H12 | 173.8° | 150.0° |
C21 | C22 | C23 | H15 | 179.9° | 180.0° |
C22 | C21 | C26 | H17 | 179.4° | 180.0° |
C21 | C20 | O4 | H13 | 119.8° | 120.0° |
C21 | C20 | O4 | H12 | 119.8° | 120.0° |
C21 | C20 | O4 | C19 | 168.1° | 180.0° |
C21 | C20 | H13 | H12 | 120.6° | 120.1° |
C20 | C21 | C22 | H14 | 1.3° | 0.1° |
C20 | C21 | C26 | H17 | 0.9° | 0.3° |
C20 | O4 | C19 | C18 | 106.6° | 0.1° |
C20 | O4 | C19 | C27 | 72.0° | 179.7° |
O4 | C20 | H13 | H12 | 120.6° | 119.9° |
O4 | C19 | C18 | C27 | 178.5° | 179.6° |
O4 | C19 | C18 | C17 | 178.6° | 180.0° |
O4 | C19 | C27 | C15 | 178.5° | 179.8° |
O4 | C19 | C18 | H11 | 1.3° | 0.3° |
C19 | O4 | C20 | H13 | 72.1° | 59.9° |
C19 | O4 | C20 | H12 | 48.3° | 60.0° |
O4 | C19 | C27 | H18 | 1.5° | 0.1° |
C19 | C18 | C17 | H11 | 180.0° | 179.7° |
C19 | C18 | C17 | CL1 | 179.8° | 179.9° |
C19 | C18 | C17 | C16 | 0.0° | 0.0° |
C18 | C19 | C27 | C15 | 0.0° | 0.6° |
C18 | C19 | C27 | H18 | 180.0° | 179.7° |
C18 | C17 | CL1 | C16 | 179.9° | 180.0° |
C17 | C18 | C19 | C27 | 0.1° | 0.3° |
C18 | C17 | C16 | C15 | 0.4° | 0.0° |
C18 | C17 | C16 | H10 | 179.6° | 180.0° |
CL1 | C17 | C16 | C15 | 179.5° | 180.0° |
CL1 | C17 | C16 | H10 | 0.5° | 0.0° |
CL1 | C17 | C18 | H11 | 0.2° | 0.2° |
C19 | C27 | C15 | H18 | 180.0° | 179.7° |
C19 | C27 | C15 | C16 | 0.3° | 0.5° |
C19 | C27 | C15 | C14 | 179.8° | 179.7° |
C27 | C19 | C18 | H11 | 179.8° | 180.0° |
C17 | C16 | C15 | C27 | 0.5° | 0.2° |
C17 | C16 | C15 | H10 | 180.0° | 180.0° |
C17 | C16 | C15 | C14 | 180.0° | 179.9° |
C16 | C17 | C18 | H11 | 180.0° | 179.7° |
C27 | C15 | C16 | C14 | 179.5° | 179.7° |
C27 | C15 | C14 | C1 | 53.6° | 64.7° |
C27 | C15 | C14 | C13 | 126.7° | 115.3° |
C27 | C15 | C16 | H10 | 179.5° | 179.7° |
C16 | C15 | C14 | C1 | 126.9° | 115.0° |
C16 | C15 | C14 | C13 | 52.8° | 65.0° |
C16 | C15 | C27 | H18 | 179.6° | 179.8° |
C15 | C14 | C1 | O1 | 0.1° | 0.3° |
C15 | C14 | C1 | C13 | 179.7° | 180.0° |
C15 | C14 | C1 | N1 | 179.5° | 180.0° |
C15 | C14 | C13 | C8 | 179.7° | 180.0° |
C15 | C14 | C13 | H9 | 0.3° | 0.0° |
C14 | C15 | C16 | H10 | 0.0° | 0.0° |
C14 | C15 | C27 | H18 | 0.2° | 0.0° |
O1 | C1 | C14 | N1 | 179.4° | 179.7° |
O1 | C1 | C14 | C13 | 179.8° | 179.7° |
O1 | C1 | N1 | C2 | 1.7° | 0.3° |
O1 | C1 | N1 | C7 | 179.4° | 179.8° |
C1 | C14 | C13 | C8 | 0.0° | 0.0° |
C14 | C1 | N1 | C2 | 178.9° | 180.0° |
C14 | C1 | N1 | C7 | 1.2° | 0.1° |
C1 | C14 | C13 | H9 | 180.0° | 180.0° |
C13 | C14 | C1 | N1 | 0.7° | 0.0° |
C14 | C13 | C8 | H9 | 180.0° | 179.9° |
C14 | C13 | C8 | C7 | 0.3° | 0.1° |
C14 | C13 | C8 | C9 | 179.8° | 180.0° |
C1 | N1 | C2 | C7 | 177.8° | 179.9° |
C1 | N1 | C2 | C3 | 76.3° | 113.2° |
C1 | N1 | C2 | C6 | 104.8° | 67.1° |
C1 | N1 | C7 | C8 | 0.8° | 0.1° |
C1 | N1 | C7 | H5 | 179.2° | 180.0° |
C13 | C8 | C7 | N1 | 0.1° | 0.1° |
C13 | C8 | C7 | C9 | 179.4° | 179.9° |
C13 | C8 | C9 | C11 | 20.2° | 114.1° |
C13 | C8 | C9 | C10 | 159.2° | 65.8° |
C13 | C8 | C7 | H5 | 179.9° | 180.0° |
N1 | C2 | C3 | C6 | 178.9° | 179.6° |
N1 | C2 | C3 | N2 | 179.7° | 180.0° |
C2 | N1 | C7 | C8 | 178.6° | 180.0° |
N1 | C2 | C6 | C5 | 179.4° | 180.0° |
N1 | C2 | C3 | H1 | 0.3° | 0.1° |
N1 | C2 | C6 | H4 | 0.6° | 0.0° |
C2 | N1 | C7 | H5 | 1.4° | 0.1° |
C7 | N1 | C2 | C3 | 101.5° | 66.8° |
C7 | N1 | C2 | C6 | 77.4° | 112.8° |
N1 | C7 | C8 | H5 | 180.0° | 179.9° |
N1 | C7 | C8 | C9 | 179.3° | 180.0° |
C2 | C3 | N2 | H1 | 180.0° | 179.9° |
C3 | C2 | C6 | C5 | 0.5° | 0.3° |
C2 | C3 | N2 | C4 | 0.7° | 0.1° |
C3 | C2 | C6 | H4 | 179.5° | 179.6° |
C6 | C2 | C3 | N2 | 0.8° | 0.4° |
C2 | C6 | C5 | H4 | 180.0° | 180.0° |
C2 | C6 | C5 | C4 | 0.2° | 0.0° |
C6 | C2 | C3 | H1 | 179.2° | 179.7° |
C2 | C6 | C5 | H3 | 179.8° | 180.0° |
C3 | N2 | C4 | C5 | 0.4° | 0.2° |
C3 | N2 | C4 | H2 | 179.5° | 180.0° |
C7 | C8 | C9 | C11 | 159.2° | 66.0° |
C7 | C8 | C9 | C10 | 21.4° | 114.1° |
C7 | C8 | C13 | H9 | 179.7° | 180.0° |
C8 | C9 | C11 | C10 | 179.4° | 179.9° |
C8 | C9 | C11 | N4 | 179.5° | 179.7° |
C8 | C9 | C10 | O2 | 0.4° | 0.1° |
C8 | C9 | C10 | N3 | 179.8° | 180.0° |
C9 | C8 | C7 | H5 | 0.7° | 0.1° |
C8 | C9 | C11 | H7 | 0.5° | 0.0° |
C9 | C8 | C13 | H9 | 0.2° | 0.0° |
C6 | C5 | C4 | N2 | 0.2° | 0.2° |
C6 | C5 | C4 | H3 | 180.0° | 180.0° |
C6 | C5 | C4 | H2 | 179.8° | 180.0° |
N2 | C4 | C5 | H2 | 180.0° | 179.7° |
C4 | N2 | C3 | H1 | 179.2° | 180.0° |
N2 | C4 | C5 | H3 | 179.8° | 179.7° |
C9 | C11 | N4 | H7 | 180.0° | 179.7° |
C9 | C11 | N4 | C12 | 0.2° | 0.3° |
C11 | C9 | C10 | O2 | 179.7° | 180.0° |
C11 | C9 | C10 | N3 | 0.5° | 0.1° |
C9 | C11 | N4 | H8 | 179.8° | 180.0° |
N4 | C11 | C9 | C10 | 0.2° | 0.2° |
C11 | N4 | C12 | H8 | 180.0° | 179.7° |
C11 | N4 | C12 | N3 | 0.2° | 0.0° |
C11 | N4 | C12 | O3 | 179.8° | 180.0° |
C4 | C5 | C6 | H4 | 179.8° | 179.9° |
C9 | C10 | O2 | N3 | 179.8° | 180.0° |
C9 | C10 | N3 | C12 | 0.5° | 0.3° |
C9 | C10 | N3 | H6 | 179.5° | 180.0° |
C10 | C9 | C11 | H7 | 179.8° | 179.9° |
N4 | C12 | N3 | C10 | 0.2° | 0.3° |
N4 | C12 | N3 | O3 | 180.0° | 180.0° |
N4 | C12 | N3 | H6 | 179.8° | 180.0° |
C12 | N4 | C11 | H7 | 179.8° | 180.0° |
O2 | C10 | N3 | C12 | 179.7° | 179.7° |
O2 | C10 | N3 | H6 | 0.3° | 0.0° |
C10 | N3 | C12 | H6 | 180.0° | 179.7° |
C10 | N3 | C12 | O3 | 179.9° | 179.7° |
N3 | C12 | N4 | H8 | 179.8° | 179.8° |
O3 | C12 | N3 | H6 | 0.1° | 0.0° |
O3 | C12 | N4 | H8 | 0.2° | 0.2° |
H2 | C4 | C5 | H3 | 0.2° | 0.0° |
H3 | C5 | C6 | H4 | 0.2° | 0.1° |
H7 | C11 | N4 | H8 | 0.2° | 0.3° |
H14 | C22 | C23 | H15 | 0.1° | 0.1° |
H15 | C23 | C24 | H16 | 0.2° | 0.1° |