4R5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F24 | C14 | sing | 1.35Å | 1.33Å | |
C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
N8 | C9 | sing | 1.40Å | 1.37Å | |
N8 | C7 | sing | 1.35Å | 1.36Å | |
C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
O25 | C26 | sing | 1.43Å | 1.44Å | |
O25 | C17 | sing | 1.36Å | 1.38Å | |
N6 | C7 | sing | 1.35Å | 1.35Å | |
N6 | C2 | sing | 1.40Å | 1.36Å | |
C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
S1 | C2 | sing | 1.76Å | 1.73Å | Aromatic |
S1 | C5 | sing | 1.71Å | 1.75Å | Aromatic |
C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
C7 | O21 | doub | 1.22Å | 1.24Å | |
C2 | C3 | doub | 1.34Å | 1.39Å | Aromatic |
C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C15 | sing | 1.48Å | 1.48Å | |
C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | F22 | sing | 1.35Å | 1.33Å | |
C15 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
C5 | N4 | doub | 1.29Å | 1.37Å | Aromatic |
C3 | N4 | sing | 1.32Å | 1.37Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C11 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C18 | H6 | sing | 1.08Å | 1.08Å | |
C19 | H7 | sing | 1.08Å | 1.08Å | |
C26 | H8 | sing | 1.09Å | 1.10Å | |
C26 | H9 | sing | 1.09Å | 1.10Å | |
C26 | H10 | sing | 1.09Å | 1.10Å | |
N6 | H11 | sing | 0.97Å | 1.00Å | |
N8 | H12 | sing | 0.97Å | 1.00Å | |
C20 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F24 | C14 | C13 | 119.9° | 120.0° |
F24 | C14 | C9 | 119.2° | 120.0° |
C13 | C14 | C9 | 120.9° | 120.0° |
C14 | C13 | C12 | 120.6° | 120.0° |
C14 | C13 | H4 | 119.7° | 120.0° |
C14 | C9 | N8 | 118.9° | 120.0° |
C14 | C9 | C10 | 118.2° | 120.1° |
C9 | N8 | C7 | 121.6° | 120.0° |
N8 | C9 | C10 | 122.9° | 119.9° |
C9 | N8 | H12 | 119.2° | 120.0° |
N8 | C7 | N6 | 118.6° | 120.0° |
N8 | C7 | O21 | 121.5° | 120.0° |
C7 | N8 | H12 | 119.2° | 120.0° |
C13 | C12 | C15 | 116.9° | 120.0° |
C13 | C12 | C11 | 119.6° | 119.9° |
C12 | C13 | H4 | 119.7° | 120.0° |
C26 | O25 | C17 | 120.5° | 117.0° |
O25 | C26 | H8 | 109.5° | 109.5° |
O25 | C26 | H9 | 109.4° | 109.4° |
O25 | C26 | H10 | 109.5° | 109.5° |
O25 | C17 | C16 | 119.2° | 120.0° |
O25 | C17 | C18 | 120.2° | 120.0° |
C7 | N6 | C2 | 120.9° | 120.0° |
N6 | C7 | O21 | 119.9° | 120.0° |
C7 | N6 | H11 | 119.6° | 120.0° |
N6 | C2 | S1 | 118.6° | 126.1° |
N6 | C2 | C3 | 133.2° | 126.1° |
C2 | N6 | H11 | 119.6° | 120.0° |
C9 | C10 | C11 | 122.0° | 120.0° |
C9 | C10 | F22 | 118.0° | 120.0° |
C2 | S1 | C5 | 94.3° | 90.4° |
S1 | C2 | C3 | 108.2° | 107.8° |
S1 | C5 | N4 | 107.0° | 110.3° |
S1 | C5 | H2 | 126.5° | 124.9° |
C17 | C16 | C15 | 119.5° | 119.9° |
C16 | C17 | C18 | 120.6° | 120.0° |
C17 | C16 | H5 | 120.2° | 120.1° |
C16 | C15 | C12 | 124.4° | 120.1° |
C16 | C15 | C20 | 119.2° | 119.8° |
C15 | C16 | H5 | 120.2° | 120.1° |
C2 | C3 | N4 | 113.8° | 114.4° |
C2 | C3 | H1 | 123.1° | 122.8° |
C17 | C18 | C19 | 119.8° | 120.2° |
C17 | C18 | H6 | 120.1° | 119.9° |
C15 | C12 | C11 | 123.3° | 120.1° |
C12 | C15 | C20 | 116.2° | 120.1° |
C12 | C11 | C10 | 118.7° | 120.0° |
C12 | C11 | H3 | 120.7° | 120.0° |
C11 | C10 | F22 | 120.0° | 120.0° |
C10 | C11 | H3 | 120.7° | 120.0° |
C15 | C20 | C19 | 121.3° | 120.0° |
C15 | C20 | H13 | 119.3° | 120.0° |
C5 | N4 | C3 | 116.7° | 117.2° |
N4 | C5 | H2 | 126.5° | 124.8° |
N4 | C3 | H1 | 123.1° | 122.8° |
C18 | C19 | C20 | 119.5° | 120.2° |
C19 | C18 | H6 | 120.1° | 119.9° |
C18 | C19 | H7 | 120.2° | 119.9° |
C20 | C19 | H7 | 120.2° | 119.9° |
C19 | C20 | H13 | 119.3° | 120.0° |
H8 | C26 | H9 | 109.5° | 109.4° |
H8 | C26 | H10 | 109.5° | 109.5° |
H9 | C26 | H10 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F24 | C14 | C13 | C9 | 179.8° | 179.7° |
F24 | C14 | C9 | N8 | 0.1° | 0.1° |
F24 | C14 | C13 | C12 | 179.1° | 180.0° |
F24 | C14 | C9 | C10 | 179.5° | 180.0° |
F24 | C14 | C13 | H4 | 0.8° | 0.0° |
C13 | C14 | C9 | N8 | 179.6° | 179.8° |
C14 | C13 | C12 | H4 | 180.0° | 180.0° |
C13 | C14 | C9 | C10 | 0.7° | 0.3° |
C14 | C13 | C12 | C15 | 176.2° | 180.0° |
C14 | C13 | C12 | C11 | 1.8° | 0.0° |
C14 | C9 | N8 | C10 | 179.6° | 179.9° |
C14 | C9 | N8 | C7 | 119.6° | 89.1° |
C9 | C14 | C13 | C12 | 1.1° | 0.3° |
C14 | C9 | C10 | C11 | 1.2° | 0.0° |
C14 | C9 | C10 | F22 | 180.0° | 180.0° |
C9 | C14 | C13 | H4 | 178.9° | 179.7° |
C14 | C9 | N8 | H12 | 60.4° | 90.9° |
C9 | N8 | C7 | H12 | 180.0° | 180.0° |
C9 | N8 | C7 | N6 | 178.4° | 174.9° |
C9 | N8 | C7 | O21 | 3.2° | 5.1° |
N8 | C9 | C10 | C11 | 179.2° | 180.0° |
N8 | C9 | C10 | F22 | 0.3° | 0.0° |
N8 | C7 | N6 | O21 | 178.4° | 180.0° |
N8 | C7 | N6 | C2 | 164.0° | 180.0° |
C7 | N8 | C9 | C10 | 60.8° | 91.0° |
N8 | C7 | N6 | H11 | 16.1° | 0.0° |
C13 | C12 | C15 | C16 | 42.9° | 179.7° |
C13 | C12 | C15 | C11 | 174.1° | 180.0° |
C13 | C12 | C11 | C10 | 2.2° | 0.3° |
C13 | C12 | C15 | C20 | 131.0° | 0.1° |
C13 | C12 | C11 | H3 | 177.8° | 179.9° |
C26 | O25 | C17 | C16 | 179.6° | 180.0° |
C26 | O25 | C17 | C18 | 0.4° | 0.1° |
O25 | C26 | H8 | H9 | 120.0° | 119.9° |
O25 | C26 | H8 | H10 | 120.0° | 120.1° |
O25 | C26 | H9 | H10 | 120.0° | 120.0° |
O25 | C17 | C16 | C18 | 179.2° | 179.9° |
O25 | C17 | C16 | C15 | 178.9° | 180.0° |
O25 | C17 | C18 | C19 | 179.9° | 180.0° |
O25 | C17 | C16 | H5 | 1.1° | 0.0° |
O25 | C17 | C18 | H6 | 0.1° | 0.0° |
C17 | O25 | C26 | H8 | 180.0° | 59.9° |
C17 | O25 | C26 | H9 | 60.0° | 60.0° |
C17 | O25 | C26 | H10 | 60.0° | 179.9° |
C7 | N6 | C2 | H11 | 180.0° | 180.0° |
C7 | N6 | C2 | S1 | 177.5° | 0.3° |
C7 | N6 | C2 | C3 | 1.7° | 180.0° |
N6 | C7 | N8 | H12 | 1.6° | 5.1° |
N6 | C2 | S1 | C3 | 179.4° | 179.8° |
N6 | C2 | S1 | C5 | 179.5° | 179.8° |
C2 | N6 | C7 | O21 | 14.4° | 0.0° |
N6 | C2 | C3 | N4 | 179.3° | 179.8° |
N6 | C2 | C3 | H1 | 0.7° | 0.3° |
C9 | C10 | C11 | C12 | 1.9° | 0.3° |
C9 | C10 | C11 | F22 | 178.9° | 180.0° |
C9 | C10 | C11 | H3 | 178.1° | 179.9° |
C10 | C9 | N8 | H12 | 119.2° | 89.0° |
C2 | S1 | C5 | N4 | 0.4° | 0.0° |
S1 | C2 | C3 | N4 | 1.4° | 0.0° |
S1 | C2 | C3 | H1 | 178.7° | 180.0° |
C2 | S1 | C5 | H2 | 179.5° | 179.9° |
S1 | C2 | N6 | H11 | 2.5° | 179.7° |
C5 | S1 | C2 | C3 | 1.0° | 0.0° |
S1 | C5 | N4 | H2 | 180.0° | 179.9° |
S1 | C5 | N4 | C3 | 0.3° | 0.0° |
C17 | C16 | C15 | H5 | 180.0° | 180.0° |
C17 | C16 | C15 | C12 | 177.1° | 179.7° |
C17 | C16 | C15 | C20 | 3.3° | 0.1° |
C16 | C17 | C18 | C19 | 0.7° | 0.1° |
C16 | C17 | C18 | H6 | 179.3° | 179.9° |
C15 | C16 | C17 | C18 | 1.9° | 0.1° |
C16 | C15 | C12 | C20 | 174.0° | 179.6° |
C16 | C15 | C12 | C11 | 143.0° | 0.3° |
C16 | C15 | C20 | C19 | 3.7° | 0.1° |
C16 | C15 | C20 | H13 | 176.3° | 180.0° |
O21 | C7 | N6 | H11 | 165.5° | 180.0° |
O21 | C7 | N8 | H12 | 176.8° | 175.0° |
C2 | C3 | N4 | C5 | 1.1° | 0.0° |
C2 | C3 | N4 | H1 | 180.0° | 180.0° |
C3 | C2 | N6 | H11 | 178.2° | 0.0° |
C17 | C18 | C19 | H6 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 1.0° | 0.1° |
C18 | C17 | C16 | H5 | 178.1° | 179.9° |
C17 | C18 | C19 | H7 | 179.0° | 180.0° |
C15 | C12 | C11 | C10 | 176.2° | 179.7° |
C12 | C15 | C20 | C19 | 178.0° | 179.7° |
C15 | C12 | C11 | H3 | 3.9° | 0.1° |
C15 | C12 | C13 | H4 | 3.9° | 0.1° |
C12 | C15 | C16 | H5 | 2.9° | 0.3° |
C12 | C15 | C20 | H13 | 2.1° | 0.4° |
C12 | C11 | C10 | H3 | 180.0° | 179.6° |
C12 | C11 | C10 | F22 | 179.2° | 179.7° |
C11 | C12 | C15 | C20 | 43.1° | 180.0° |
C11 | C12 | C13 | H4 | 178.2° | 180.0° |
F22 | C10 | C11 | H3 | 0.7° | 0.1° |
C15 | C20 | C19 | C18 | 2.5° | 0.1° |
C15 | C20 | C19 | H13 | 180.0° | 179.9° |
C20 | C15 | C16 | H5 | 176.6° | 179.9° |
C15 | C20 | C19 | H7 | 177.5° | 180.0° |
C5 | N4 | C3 | H1 | 178.9° | 180.0° |
C3 | N4 | C5 | H2 | 179.7° | 179.9° |
C18 | C19 | C20 | H7 | 180.0° | 179.9° |
C18 | C19 | C20 | H13 | 177.5° | 180.0° |
C20 | C19 | C18 | H6 | 179.0° | 179.9° |
H6 | C18 | C19 | H7 | 1.0° | 0.0° |
H7 | C19 | C20 | H13 | 2.5° | 0.1° |
H8 | C26 | H9 | H10 | 120.0° | 120.0° |