EI9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
N3 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
C9 | C8 | sing | 1.51Å | 1.52Å | |
C9 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | N2 | sing | 1.47Å | 1.46Å | |
O5 | S2 | doub | 1.42Å | 1.43Å | |
N2 | C7 | sing | 1.40Å | 1.41Å | |
N2 | S1 | sing | 1.66Å | 1.52Å | |
O3 | S1 | doub | 1.42Å | 1.44Å | |
C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
C7 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
S1 | C14 | sing | 1.76Å | 1.60Å | |
S1 | O2 | doub | 1.42Å | 1.44Å | |
C19 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
S2 | C18 | sing | 1.76Å | 1.60Å | |
S2 | O4 | doub | 1.42Å | 1.44Å | |
C4 | C21 | sing | 1.41Å | 1.38Å | Aromatic |
C4 | C3 | sing | 1.46Å | 1.39Å | |
C21 | C1 | sing | 1.47Å | 1.48Å | |
C3 | C2 | doub | 1.34Å | 1.39Å | |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | O1 | doub | 1.22Å | 1.25Å | |
C1 | N1 | sing | 1.35Å | 1.34Å | |
C2 | N1 | sing | 1.37Å | 1.34Å | |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C16 | H6 | sing | 1.08Å | 1.08Å | |
C17 | H7 | sing | 1.08Å | 1.08Å | |
C19 | H8 | sing | 1.08Å | 1.08Å | |
C2 | H9 | sing | 1.08Å | 1.08Å | |
C20 | H10 | sing | 1.08Å | 1.08Å | |
C3 | H11 | sing | 1.08Å | 1.08Å | |
C5 | H13 | sing | 1.08Å | 1.08Å | |
C6 | H14 | sing | 1.08Å | 1.08Å | |
C8 | H15 | sing | 1.09Å | 1.10Å | |
C8 | H16 | sing | 1.09Å | 1.10Å | |
S2 | F1 | sing | 1.61Å | 1.60Å | |
N1 | H12 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C11 | N3 | 119.8° | 120.7° |
C11 | C10 | C9 | 120.5° | 119.2° |
C11 | C10 | H1 | 119.8° | 120.4° |
C10 | C11 | H2 | 120.1° | 119.7° |
C11 | N3 | C12 | 121.4° | 121.7° |
N3 | C11 | H2 | 120.1° | 119.6° |
C10 | C9 | C8 | 119.7° | 120.8° |
C10 | C9 | C13 | 118.1° | 118.4° |
C9 | C10 | H1 | 119.7° | 120.4° |
N3 | C12 | C13 | 120.6° | 120.8° |
N3 | C12 | H3 | 119.7° | 119.6° |
C8 | C9 | C13 | 122.2° | 120.7° |
C9 | C8 | N2 | 113.2° | 109.5° |
C9 | C8 | H15 | 108.5° | 109.5° |
C9 | C8 | H16 | 108.5° | 109.4° |
C9 | C13 | C12 | 119.5° | 119.1° |
C9 | C13 | H4 | 120.2° | 120.4° |
C13 | C12 | H3 | 119.7° | 119.6° |
C12 | C13 | H4 | 120.2° | 120.5° |
C8 | N2 | C7 | 119.6° | 120.0° |
C8 | N2 | S1 | 118.4° | 120.0° |
N2 | C8 | H15 | 108.5° | 109.5° |
N2 | C8 | H16 | 108.6° | 109.4° |
O5 | S2 | C18 | 110.3° | 106.5° |
O5 | S2 | O4 | 110.0° | 123.1° |
O5 | S2 | F1 | 107.9° | 106.4° |
C7 | N2 | S1 | 122.0° | 120.0° |
N2 | C7 | C6 | 119.7° | 119.7° |
N2 | C7 | C20 | 120.9° | 119.7° |
N2 | S1 | O3 | 109.0° | 106.4° |
N2 | S1 | C14 | 110.2° | 107.2° |
N2 | S1 | O2 | 110.1° | 106.4° |
O3 | S1 | C14 | 109.3° | 106.4° |
O3 | S1 | O2 | 108.7° | 123.2° |
C7 | C6 | C5 | 120.6° | 120.8° |
C6 | C7 | C20 | 119.4° | 120.5° |
C7 | C6 | H14 | 119.7° | 119.5° |
C6 | C5 | C4 | 119.8° | 119.8° |
C6 | C5 | H13 | 120.1° | 120.1° |
C5 | C6 | H14 | 119.7° | 119.6° |
C7 | C20 | C21 | 119.7° | 119.4° |
C7 | C20 | H10 | 120.1° | 120.3° |
C5 | C4 | C21 | 119.6° | 119.8° |
C5 | C4 | C3 | 121.7° | 121.9° |
C4 | C5 | H13 | 120.1° | 120.1° |
C20 | C21 | C4 | 121.0° | 119.7° |
C20 | C21 | C1 | 120.7° | 122.0° |
C21 | C20 | H10 | 120.2° | 120.4° |
C14 | S1 | O2 | 109.5° | 106.4° |
S1 | C14 | C19 | 121.1° | 120.0° |
S1 | C14 | C15 | 119.4° | 120.0° |
C14 | C19 | C18 | 120.1° | 120.0° |
C19 | C14 | C15 | 119.5° | 120.0° |
C14 | C19 | H8 | 119.9° | 120.0° |
C19 | C18 | S2 | 121.9° | 120.0° |
C19 | C18 | C17 | 119.6° | 120.0° |
C18 | C19 | H8 | 120.0° | 120.0° |
C18 | S2 | O4 | 110.4° | 106.4° |
S2 | C18 | C17 | 118.5° | 120.0° |
C18 | S2 | F1 | 110.3° | 107.3° |
O4 | S2 | F1 | 107.8° | 106.4° |
C21 | C4 | C3 | 118.7° | 118.3° |
C4 | C21 | C1 | 118.3° | 118.3° |
C4 | C3 | C2 | 120.7° | 119.5° |
C4 | C3 | H11 | 119.7° | 120.3° |
C21 | C1 | O1 | 119.6° | 120.4° |
C21 | C1 | N1 | 119.9° | 119.3° |
C3 | C2 | N1 | 121.7° | 122.4° |
C3 | C2 | H9 | 119.1° | 118.8° |
C2 | C3 | H11 | 119.7° | 120.3° |
C14 | C15 | C16 | 120.6° | 120.0° |
C14 | C15 | H5 | 119.7° | 120.0° |
C18 | C17 | C16 | 120.5° | 120.0° |
C18 | C17 | H7 | 119.8° | 120.0° |
O1 | C1 | N1 | 120.4° | 120.4° |
C1 | N1 | C2 | 120.7° | 122.2° |
C1 | N1 | H12 | 119.6° | 118.9° |
N1 | C2 | H9 | 119.2° | 118.8° |
C2 | N1 | H12 | 119.6° | 118.9° |
C15 | C16 | C17 | 119.7° | 120.0° |
C16 | C15 | H5 | 119.7° | 120.0° |
C15 | C16 | H6 | 120.2° | 120.0° |
C17 | C16 | H6 | 120.2° | 120.0° |
C16 | C17 | H7 | 119.7° | 120.0° |
H15 | C8 | H16 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C11 | N3 | H2 | 180.0° | 179.9° |
C11 | C10 | C9 | H1 | 180.0° | 179.7° |
C10 | C11 | N3 | C12 | 0.0° | 0.0° |
C11 | C10 | C9 | C8 | 179.9° | 179.7° |
C11 | C10 | C9 | C13 | 0.3° | 0.3° |
N3 | C11 | C10 | C9 | 0.1° | 0.0° |
C11 | N3 | C12 | C13 | 0.0° | 0.2° |
N3 | C11 | C10 | H1 | 179.9° | 179.7° |
C11 | N3 | C12 | H3 | 180.0° | 179.8° |
C10 | C9 | C8 | C13 | 179.6° | 180.0° |
C10 | C9 | C13 | C12 | 0.3° | 0.5° |
C10 | C9 | C8 | N2 | 169.1° | 90.0° |
C9 | C10 | C11 | H2 | 179.9° | 179.9° |
C10 | C9 | C13 | H4 | 179.7° | 179.5° |
C10 | C9 | C8 | H15 | 70.3° | 150.0° |
C10 | C9 | C8 | H16 | 48.6° | 30.0° |
N3 | C12 | C13 | C9 | 0.1° | 0.5° |
N3 | C12 | C13 | H3 | 180.0° | 179.6° |
C12 | N3 | C11 | H2 | 180.0° | 179.9° |
N3 | C12 | C13 | H4 | 179.8° | 179.5° |
C8 | C9 | C13 | C12 | 179.9° | 179.5° |
C9 | C8 | N2 | H15 | 120.5° | 120.1° |
C9 | C8 | N2 | H16 | 120.5° | 120.0° |
C9 | C8 | N2 | C7 | 79.5° | 84.9° |
C9 | C8 | N2 | S1 | 101.2° | 95.0° |
C8 | C9 | C10 | H1 | 0.1° | 0.0° |
C8 | C9 | C13 | H4 | 0.1° | 0.5° |
C9 | C8 | H15 | H16 | 118.3° | 120.0° |
C9 | C13 | C12 | H4 | 180.0° | 180.0° |
C13 | C9 | C8 | N2 | 11.3° | 90.0° |
C13 | C9 | C10 | H1 | 179.7° | 180.0° |
C9 | C13 | C12 | H3 | 179.9° | 180.0° |
C13 | C9 | C8 | H15 | 109.3° | 30.0° |
C13 | C9 | C8 | H16 | 131.9° | 150.0° |
C8 | N2 | C7 | S1 | 179.3° | 179.9° |
C8 | N2 | S1 | O3 | 20.0° | 151.0° |
C8 | N2 | C7 | C6 | 74.1° | 118.9° |
C8 | N2 | C7 | C20 | 105.1° | 61.1° |
C8 | N2 | S1 | C14 | 99.9° | 95.4° |
C8 | N2 | S1 | O2 | 139.2° | 18.1° |
N2 | C8 | H15 | H16 | 118.3° | 120.0° |
O5 | S2 | C18 | C19 | 56.0° | 90.0° |
O5 | S2 | C18 | O4 | 121.8° | 132.9° |
O5 | S2 | C18 | F1 | 119.1° | 113.6° |
O5 | S2 | O4 | F1 | 117.4° | 122.8° |
O5 | S2 | C18 | C17 | 123.2° | 90.0° |
C7 | N2 | S1 | O3 | 160.7° | 28.9° |
N2 | C7 | C6 | C20 | 179.2° | 180.0° |
N2 | C7 | C6 | C5 | 179.4° | 179.9° |
N2 | C7 | C20 | C21 | 179.4° | 179.9° |
C7 | N2 | S1 | C14 | 79.4° | 84.6° |
C7 | N2 | S1 | O2 | 41.5° | 161.8° |
N2 | C7 | C20 | H10 | 0.6° | 0.0° |
N2 | C7 | C6 | H14 | 0.6° | 0.1° |
C7 | N2 | C8 | H15 | 160.0° | 155.0° |
C7 | N2 | C8 | H16 | 41.1° | 35.0° |
N2 | S1 | O3 | C14 | 120.5° | 114.1° |
N2 | S1 | O3 | O2 | 120.1° | 123.0° |
S1 | N2 | C7 | C6 | 105.2° | 61.1° |
S1 | N2 | C7 | C20 | 75.6° | 119.0° |
N2 | S1 | C14 | O2 | 121.3° | 113.5° |
N2 | S1 | C14 | C19 | 98.7° | 90.3° |
N2 | S1 | C14 | C15 | 81.1° | 90.0° |
S1 | N2 | C8 | H15 | 19.3° | 25.1° |
S1 | N2 | C8 | H16 | 138.2° | 145.0° |
O3 | S1 | C14 | O2 | 119.0° | 132.9° |
O3 | S1 | C14 | C19 | 21.1° | 156.2° |
O3 | S1 | C14 | C15 | 159.1° | 23.5° |
C7 | C6 | C5 | H14 | 180.0° | 179.8° |
C7 | C6 | C5 | C4 | 0.1° | 0.1° |
C6 | C7 | C20 | C21 | 0.2° | 0.1° |
C6 | C7 | C20 | H10 | 179.8° | 180.0° |
C7 | C6 | C5 | H13 | 179.9° | 179.9° |
C5 | C6 | C7 | C20 | 0.2° | 0.1° |
C6 | C5 | C4 | H13 | 180.0° | 180.0° |
C6 | C5 | C4 | C21 | 0.1° | 0.1° |
C6 | C5 | C4 | C3 | 180.0° | 180.0° |
C7 | C20 | C21 | H10 | 180.0° | 179.9° |
C7 | C20 | C21 | C4 | 0.0° | 0.1° |
C7 | C20 | C21 | C1 | 180.0° | 179.9° |
C20 | C7 | C6 | H14 | 179.8° | 179.9° |
C5 | C4 | C21 | C20 | 0.1° | 0.1° |
C5 | C4 | C21 | C3 | 179.9° | 179.9° |
C5 | C4 | C21 | C1 | 179.9° | 180.0° |
C5 | C4 | C3 | C2 | 179.9° | 179.7° |
C5 | C4 | C3 | H11 | 0.1° | 0.0° |
C4 | C5 | C6 | H14 | 180.0° | 179.9° |
C20 | C21 | C4 | C1 | 180.0° | 179.9° |
C20 | C21 | C4 | C3 | 180.0° | 180.0° |
C20 | C21 | C1 | O1 | 0.4° | 0.1° |
C20 | C21 | C1 | N1 | 180.0° | 179.8° |
S1 | C14 | C19 | C15 | 179.8° | 179.8° |
S1 | C14 | C19 | C18 | 179.8° | 179.7° |
S1 | C14 | C15 | C16 | 179.9° | 179.7° |
S1 | C14 | C15 | H5 | 0.1° | 0.3° |
S1 | C14 | C19 | H8 | 0.2° | 0.2° |
O2 | S1 | C14 | C19 | 140.1° | 23.3° |
O2 | S1 | C14 | C15 | 40.2° | 156.5° |
C14 | C19 | C18 | H8 | 180.0° | 179.9° |
C14 | C19 | C18 | S2 | 179.6° | 179.9° |
C14 | C19 | C18 | C17 | 0.5° | 0.0° |
C19 | C14 | C15 | C16 | 0.3° | 0.1° |
C19 | C14 | C15 | H5 | 179.7° | 179.9° |
C19 | C18 | S2 | C17 | 179.2° | 180.0° |
C19 | C18 | S2 | O4 | 177.7° | 137.1° |
C18 | C19 | C14 | C15 | 0.4° | 0.1° |
C19 | C18 | C17 | C16 | 0.5° | 0.0° |
C19 | C18 | C17 | H7 | 179.5° | 179.9° |
C19 | C18 | S2 | F1 | 63.1° | 23.5° |
C18 | S2 | O4 | F1 | 120.6° | 114.1° |
S2 | C18 | C17 | C16 | 179.6° | 180.0° |
S2 | C18 | C17 | H7 | 0.3° | 0.1° |
S2 | C18 | C19 | H8 | 0.4° | 0.1° |
O4 | S2 | C18 | C17 | 1.4° | 42.9° |
C21 | C4 | C3 | C2 | 0.0° | 0.3° |
C4 | C21 | C1 | O1 | 179.6° | 180.0° |
C4 | C21 | C1 | N1 | 0.0° | 0.3° |
C4 | C21 | C20 | H10 | 180.0° | 180.0° |
C21 | C4 | C3 | H11 | 180.0° | 179.9° |
C21 | C4 | C5 | H13 | 179.9° | 179.9° |
C3 | C4 | C21 | C1 | 0.0° | 0.0° |
C4 | C3 | C2 | H11 | 180.0° | 179.7° |
C4 | C3 | C2 | N1 | 0.1° | 0.3° |
C4 | C3 | C2 | H9 | 179.9° | 179.8° |
C3 | C4 | C5 | H13 | 0.0° | 0.0° |
C21 | C1 | O1 | N1 | 179.6° | 179.7° |
C21 | C1 | N1 | C2 | 0.1° | 0.2° |
C1 | C21 | C20 | H10 | 0.0° | 0.1° |
C21 | C1 | N1 | H12 | 179.9° | 179.7° |
C3 | C2 | N1 | C1 | 0.1° | 0.1° |
C3 | C2 | N1 | H9 | 180.0° | 179.9° |
C3 | C2 | N1 | H12 | 179.9° | 180.0° |
C14 | C15 | C16 | H5 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.3° | 0.0° |
C14 | C15 | C16 | H6 | 179.7° | 180.0° |
C15 | C14 | C19 | H8 | 179.6° | 179.9° |
C18 | C17 | C16 | C15 | 0.4° | 0.0° |
C18 | C17 | C16 | H7 | 180.0° | 179.9° |
C18 | C17 | C16 | H6 | 179.6° | 180.0° |
C17 | C18 | C19 | H8 | 179.5° | 179.9° |
C17 | C18 | S2 | F1 | 117.7° | 156.5° |
O1 | C1 | N1 | C2 | 179.5° | 180.0° |
O1 | C1 | N1 | H12 | 0.4° | 0.0° |
C1 | N1 | C2 | H12 | 180.0° | 180.0° |
C1 | N1 | C2 | H9 | 179.9° | 180.0° |
N1 | C2 | C3 | H11 | 179.9° | 180.0° |
C15 | C16 | C17 | H6 | 180.0° | 180.0° |
C15 | C16 | C17 | H7 | 179.6° | 179.9° |
C17 | C16 | C15 | H5 | 179.7° | 180.0° |
H1 | C10 | C11 | H2 | 0.1° | 0.3° |
H3 | C12 | C13 | H4 | 0.2° | 0.1° |
H5 | C15 | C16 | H6 | 0.3° | 0.0° |
H6 | C16 | C17 | H7 | 0.4° | 0.1° |
H9 | C2 | C3 | H11 | 0.1° | 0.1° |
H9 | C2 | N1 | H12 | 0.1° | 0.1° |
H13 | C5 | C6 | H14 | 0.1° | 0.1° |