9Z5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
C15 | C14 | sing | 1.51Å | 1.52Å | |
C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
C27 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
C14 | C13 | sing | 1.51Å | 1.52Å | |
C28 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
N21 | C13 | doub | 1.31Å | 1.37Å | Aromatic |
N21 | C22 | sing | 1.34Å | 1.37Å | Aromatic |
C13 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
C23 | C22 | sing | 1.48Å | 1.53Å | |
C23 | C24 | doub | 1.39Å | 1.37Å | Aromatic |
C25 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
C22 | C29 | doub | 1.36Å | 1.41Å | Aromatic |
C12 | N11 | doub | 1.32Å | 1.41Å | Aromatic |
C12 | N30 | sing | 1.38Å | 1.33Å | Aromatic |
C29 | N30 | sing | 1.37Å | 1.38Å | Aromatic |
N11 | C04 | sing | 1.33Å | 1.33Å | Aromatic |
N30 | C03 | sing | 1.36Å | 1.38Å | Aromatic |
C07 | C08 | sing | 1.41Å | 1.39Å | Aromatic |
C07 | C06 | doub | 1.35Å | 1.39Å | Aromatic |
C04 | C03 | doub | 1.36Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.51Å | 1.53Å | |
C03 | O02 | sing | 1.36Å | 1.45Å | |
C08 | C09 | doub | 1.34Å | 1.40Å | Aromatic |
C06 | C05 | sing | 1.51Å | 1.51Å | |
C06 | O10 | sing | 1.34Å | 1.36Å | Aromatic |
O02 | C01 | sing | 1.43Å | 1.44Å | |
C09 | O10 | sing | 1.34Å | 1.35Å | Aromatic |
C16 | H1 | sing | 1.08Å | 1.08Å | |
C20 | H2 | sing | 1.08Å | 1.08Å | |
C19 | H3 | sing | 1.08Å | 1.08Å | |
C18 | H4 | sing | 1.08Å | 1.08Å | |
C17 | H5 | sing | 1.08Å | 1.08Å | |
C14 | H6 | sing | 1.09Å | 1.10Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C01 | H8 | sing | 1.09Å | 1.10Å | |
C01 | H9 | sing | 1.09Å | 1.10Å | |
C01 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C05 | H12 | sing | 1.09Å | 1.10Å | |
C07 | H13 | sing | 1.08Å | 1.08Å | |
C08 | H14 | sing | 1.08Å | 1.08Å | |
C09 | H15 | sing | 1.08Å | 1.08Å | |
C24 | H16 | sing | 1.08Å | 1.08Å | |
C25 | H17 | sing | 1.08Å | 1.08Å | |
C26 | H18 | sing | 1.08Å | 1.08Å | |
C27 | H19 | sing | 1.08Å | 1.08Å | |
C28 | H20 | sing | 1.08Å | 1.08Å | |
C29 | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | C19 | C18 | 119.9° | 120.0° |
C19 | C20 | C15 | 120.5° | 120.0° |
C19 | C20 | H2 | 119.7° | 120.0° |
C20 | C19 | H3 | 120.1° | 120.0° |
C19 | C18 | C17 | 119.7° | 120.0° |
C18 | C19 | H3 | 120.1° | 120.0° |
C19 | C18 | H4 | 120.2° | 119.9° |
C20 | C15 | C14 | 119.8° | 120.0° |
C20 | C15 | C16 | 119.9° | 120.0° |
C15 | C20 | H2 | 119.8° | 120.0° |
C18 | C17 | C16 | 120.1° | 120.0° |
C17 | C18 | H4 | 120.1° | 120.0° |
C18 | C17 | H5 | 120.0° | 120.0° |
C14 | C15 | C16 | 120.3° | 120.0° |
C15 | C14 | C13 | 107.5° | 109.4° |
C15 | C14 | H6 | 110.0° | 109.5° |
C15 | C14 | H7 | 110.0° | 109.5° |
C15 | C16 | C17 | 119.9° | 120.0° |
C15 | C16 | H1 | 120.1° | 119.9° |
C17 | C16 | H1 | 120.0° | 120.1° |
C16 | C17 | H5 | 120.0° | 119.9° |
C28 | C27 | C26 | 119.5° | 120.1° |
C27 | C28 | C23 | 119.9° | 119.9° |
C28 | C27 | H19 | 120.2° | 119.9° |
C27 | C28 | H20 | 120.1° | 120.0° |
C27 | C26 | C25 | 120.2° | 120.2° |
C27 | C26 | H18 | 119.9° | 119.9° |
C26 | C27 | H19 | 120.3° | 119.9° |
C14 | C13 | N21 | 122.2° | 120.1° |
C14 | C13 | C12 | 117.7° | 120.0° |
C13 | C14 | H6 | 110.0° | 109.5° |
C13 | C14 | H7 | 110.0° | 109.5° |
C28 | C23 | C22 | 119.1° | 120.1° |
C28 | C23 | C24 | 121.4° | 119.8° |
C23 | C28 | H20 | 120.1° | 120.1° |
C26 | C25 | C24 | 120.2° | 120.1° |
C26 | C25 | H17 | 119.9° | 120.0° |
C25 | C26 | H18 | 119.9° | 119.9° |
C13 | N21 | C22 | 118.3° | 121.3° |
N21 | C13 | C12 | 120.1° | 119.9° |
N21 | C22 | C23 | 119.7° | 119.4° |
N21 | C22 | C29 | 121.5° | 121.1° |
C13 | C12 | N11 | 131.1° | 133.1° |
C13 | C12 | N30 | 120.7° | 118.8° |
C22 | C23 | C24 | 119.5° | 120.1° |
C23 | C22 | C29 | 118.8° | 119.5° |
C23 | C24 | C25 | 118.8° | 119.9° |
C23 | C24 | H16 | 120.6° | 120.1° |
C25 | C24 | H16 | 120.6° | 120.0° |
C24 | C25 | H17 | 119.9° | 120.0° |
C22 | C29 | N30 | 119.2° | 119.6° |
C22 | C29 | H21 | 120.4° | 120.2° |
N11 | C12 | N30 | 108.2° | 108.0° |
C12 | N11 | C04 | 107.9° | 109.2° |
C12 | N30 | C29 | 120.2° | 119.2° |
C12 | N30 | C03 | 108.0° | 107.1° |
C29 | N30 | C03 | 131.8° | 133.7° |
N30 | C29 | H21 | 120.4° | 120.2° |
N11 | C04 | C03 | 108.3° | 108.6° |
N11 | C04 | C05 | 123.7° | 125.7° |
N30 | C03 | C04 | 107.5° | 107.1° |
N30 | C03 | O02 | 124.3° | 126.5° |
C08 | C07 | C06 | 107.8° | 106.8° |
C07 | C08 | C09 | 107.3° | 106.9° |
C08 | C07 | H13 | 126.1° | 126.6° |
C07 | C08 | H14 | 126.3° | 126.6° |
C07 | C06 | C05 | 125.7° | 125.8° |
C07 | C06 | O10 | 107.3° | 108.4° |
C06 | C07 | H13 | 126.1° | 126.5° |
C03 | C04 | C05 | 127.9° | 125.7° |
C04 | C03 | O02 | 128.1° | 126.4° |
C04 | C05 | C06 | 104.8° | 109.5° |
C04 | C05 | H11 | 110.6° | 109.5° |
C04 | C05 | H12 | 110.6° | 109.5° |
C03 | O02 | C01 | 115.2° | 117.0° |
C08 | C09 | O10 | 107.4° | 108.4° |
C09 | C08 | H14 | 126.3° | 126.6° |
C08 | C09 | H15 | 126.3° | 125.8° |
C05 | C06 | O10 | 127.0° | 125.8° |
C06 | C05 | H11 | 110.6° | 109.5° |
C06 | C05 | H12 | 110.6° | 109.5° |
C06 | O10 | C09 | 110.2° | 109.5° |
O02 | C01 | H8 | 109.5° | 109.4° |
O02 | C01 | H9 | 109.5° | 109.5° |
O02 | C01 | H10 | 109.5° | 109.4° |
O10 | C09 | H15 | 126.3° | 125.8° |
H6 | C14 | H7 | 109.4° | 109.5° |
H8 | C01 | H9 | 109.4° | 109.5° |
H8 | C01 | H10 | 109.5° | 109.5° |
H9 | C01 | H10 | 109.5° | 109.5° |
H11 | C05 | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | C19 | C18 | H3 | 180.0° | 179.7° |
C19 | C20 | C15 | H2 | 180.0° | 180.0° |
C20 | C19 | C18 | C17 | 0.1° | 0.3° |
C19 | C20 | C15 | C14 | 179.7° | 180.0° |
C19 | C20 | C15 | C16 | 0.4° | 0.1° |
C20 | C19 | C18 | H4 | 179.9° | 180.0° |
C18 | C19 | C20 | C15 | 0.2° | 0.3° |
C19 | C18 | C17 | H4 | 180.0° | 179.8° |
C19 | C18 | C17 | C16 | 0.9° | 0.0° |
C18 | C19 | C20 | H2 | 179.8° | 179.7° |
C19 | C18 | C17 | H5 | 179.1° | 180.0° |
C20 | C15 | C14 | C16 | 179.3° | 180.0° |
C20 | C15 | C16 | C17 | 1.3° | 0.3° |
C20 | C15 | C14 | C13 | 145.5° | 90.0° |
C20 | C15 | C16 | H1 | 178.7° | 180.0° |
C15 | C20 | C19 | H3 | 179.8° | 180.0° |
C20 | C15 | C14 | H6 | 94.8° | 150.1° |
C20 | C15 | C14 | H7 | 25.8° | 30.0° |
C18 | C17 | C16 | C15 | 1.5° | 0.3° |
C18 | C17 | C16 | H5 | 180.0° | 179.9° |
C18 | C17 | C16 | H1 | 178.5° | 180.0° |
C17 | C18 | C19 | H3 | 179.9° | 180.0° |
C14 | C15 | C16 | C17 | 179.5° | 179.7° |
C15 | C14 | C13 | H6 | 119.7° | 120.0° |
C15 | C14 | C13 | H7 | 119.7° | 120.0° |
C15 | C14 | C13 | N21 | 64.3° | 0.3° |
C15 | C14 | C13 | C12 | 114.3° | 180.0° |
C14 | C15 | C16 | H1 | 0.6° | 0.0° |
C14 | C15 | C20 | H2 | 0.3° | 0.0° |
C15 | C14 | H6 | H7 | 120.9° | 120.0° |
C15 | C16 | C17 | H1 | 180.0° | 179.7° |
C16 | C15 | C14 | C13 | 35.2° | 90.0° |
C16 | C15 | C20 | H2 | 179.6° | 180.0° |
C15 | C16 | C17 | H5 | 178.5° | 179.7° |
C16 | C15 | C14 | H6 | 84.5° | 30.0° |
C16 | C15 | C14 | H7 | 154.9° | 150.0° |
C16 | C17 | C18 | H4 | 179.1° | 179.7° |
C28 | C27 | C26 | H19 | 180.0° | 179.4° |
C27 | C28 | C23 | H20 | 180.0° | 179.4° |
C28 | C27 | C26 | C25 | 0.4° | 0.3° |
C27 | C28 | C23 | C22 | 179.8° | 179.7° |
C27 | C28 | C23 | C24 | 1.3° | 0.6° |
C28 | C27 | C26 | H18 | 179.6° | 179.7° |
C26 | C27 | C28 | C23 | 0.8° | 0.6° |
C27 | C26 | C25 | H18 | 180.0° | 180.0° |
C27 | C26 | C25 | C24 | 1.1° | 0.0° |
C27 | C26 | C25 | H17 | 178.9° | 180.0° |
C26 | C27 | C28 | H20 | 179.2° | 180.0° |
C14 | C13 | N21 | C12 | 178.6° | 179.7° |
C14 | C13 | N21 | C22 | 179.8° | 180.0° |
C14 | C13 | C12 | N11 | 2.1° | 0.1° |
C14 | C13 | C12 | N30 | 179.5° | 180.0° |
C13 | C14 | H6 | H7 | 120.9° | 120.0° |
C28 | C23 | C22 | N21 | 33.7° | 179.5° |
C28 | C23 | C22 | C24 | 178.5° | 179.7° |
C28 | C23 | C24 | C25 | 0.6° | 0.3° |
C28 | C23 | C22 | C29 | 144.3° | 0.3° |
C28 | C23 | C24 | H16 | 179.5° | 179.7° |
C23 | C28 | C27 | H19 | 179.2° | 180.0° |
C26 | C25 | C24 | C23 | 0.7° | 0.1° |
C26 | C25 | C24 | H17 | 180.0° | 180.0° |
C26 | C25 | C24 | H16 | 179.3° | 180.0° |
C25 | C26 | C27 | H19 | 179.6° | 179.7° |
C13 | N21 | C22 | C23 | 179.9° | 179.7° |
C13 | N21 | C22 | C29 | 1.9° | 0.0° |
N21 | C13 | C12 | N11 | 179.2° | 179.8° |
N21 | C13 | C12 | N30 | 0.8° | 0.3° |
N21 | C13 | C14 | H6 | 176.0° | 120.3° |
N21 | C13 | C14 | H7 | 55.4° | 119.7° |
C22 | N21 | C13 | C12 | 1.6° | 0.3° |
N21 | C22 | C23 | C29 | 178.0° | 179.8° |
N21 | C22 | C23 | C24 | 144.9° | 0.2° |
N21 | C22 | C29 | N30 | 1.5° | 0.2° |
N21 | C22 | C29 | H21 | 178.5° | 179.9° |
C13 | C12 | N11 | N30 | 178.5° | 179.9° |
C13 | C12 | N30 | C29 | 0.3° | 0.0° |
C13 | C12 | N11 | C04 | 179.8° | 180.0° |
C13 | C12 | N30 | C03 | 179.2° | 180.0° |
C12 | C13 | C14 | H6 | 5.4° | 60.0° |
C12 | C13 | C14 | H7 | 126.0° | 60.0° |
C22 | C23 | C24 | C25 | 179.1° | 180.0° |
C23 | C22 | C29 | N30 | 179.4° | 180.0° |
C22 | C23 | C24 | H16 | 0.9° | 0.0° |
C22 | C23 | C28 | H20 | 0.2° | 0.3° |
C23 | C22 | C29 | H21 | 0.5° | 0.1° |
C23 | C24 | C25 | H16 | 180.0° | 180.0° |
C24 | C23 | C22 | C29 | 37.1° | 180.0° |
C23 | C24 | C25 | H17 | 179.3° | 180.0° |
C24 | C23 | C28 | H20 | 178.7° | 180.0° |
C24 | C25 | C26 | H18 | 178.9° | 179.9° |
C22 | C29 | N30 | C12 | 0.6° | 0.2° |
C22 | C29 | N30 | H21 | 180.0° | 179.9° |
C22 | C29 | N30 | C03 | 178.8° | 179.8° |
N11 | C12 | N30 | C29 | 179.1° | 180.0° |
N11 | C12 | N30 | C03 | 0.5° | 0.0° |
C12 | N11 | C04 | C03 | 2.2° | 0.0° |
C12 | N11 | C04 | C05 | 178.9° | 180.0° |
C12 | N30 | C29 | C03 | 179.4° | 180.0° |
N30 | C12 | N11 | C04 | 1.7° | 0.0° |
C12 | N30 | C03 | C04 | 0.9° | 0.0° |
C12 | N30 | C03 | O02 | 179.1° | 180.0° |
C12 | N30 | C29 | H21 | 179.3° | 179.9° |
C29 | N30 | C03 | C04 | 179.7° | 180.0° |
C29 | N30 | C03 | O02 | 1.4° | 0.0° |
N11 | C04 | C03 | N30 | 1.9° | 0.0° |
N11 | C04 | C03 | C05 | 176.5° | 180.0° |
N11 | C04 | C03 | O02 | 179.9° | 180.0° |
N11 | C04 | C05 | C06 | 79.1° | 90.0° |
N11 | C04 | C05 | H11 | 161.6° | 30.0° |
N11 | C04 | C05 | H12 | 40.2° | 150.0° |
N30 | C03 | C04 | O02 | 178.1° | 180.0° |
N30 | C03 | C04 | C05 | 178.4° | 180.0° |
N30 | C03 | O02 | C01 | 124.6° | 90.0° |
C03 | N30 | C29 | H21 | 1.2° | 0.1° |
C08 | C07 | C06 | H13 | 180.0° | 179.9° |
C07 | C08 | C09 | H14 | 180.0° | 179.9° |
C08 | C07 | C06 | C05 | 179.7° | 180.0° |
C08 | C07 | C06 | O10 | 1.1° | 0.3° |
C07 | C08 | C09 | O10 | 0.0° | 0.3° |
C07 | C08 | C09 | H15 | 179.9° | 179.9° |
C07 | C06 | C05 | C04 | 44.0° | 90.3° |
C06 | C07 | C08 | C09 | 0.7° | 0.0° |
C07 | C06 | C05 | O10 | 178.4° | 179.7° |
C07 | C06 | O10 | C09 | 1.1° | 0.4° |
C07 | C06 | C05 | H11 | 163.2° | 29.7° |
C07 | C06 | C05 | H12 | 75.3° | 149.7° |
C06 | C07 | C08 | H14 | 179.3° | 179.9° |
C03 | C04 | C05 | C06 | 96.9° | 90.0° |
C04 | C03 | O02 | C01 | 57.5° | 90.0° |
C03 | C04 | C05 | H11 | 22.4° | 150.0° |
C03 | C04 | C05 | H12 | 143.8° | 30.0° |
C05 | C04 | C03 | O02 | 3.4° | 0.0° |
C04 | C05 | C06 | H11 | 119.2° | 120.0° |
C04 | C05 | C06 | H12 | 119.3° | 120.0° |
C04 | C05 | C06 | O10 | 134.4° | 90.0° |
C04 | C05 | H11 | H12 | 122.1° | 120.0° |
C03 | O02 | C01 | H8 | 180.0° | 60.0° |
C03 | O02 | C01 | H9 | 60.0° | 60.0° |
C03 | O02 | C01 | H10 | 60.0° | 180.0° |
C08 | C09 | O10 | C06 | 0.6° | 0.4° |
C08 | C09 | O10 | H15 | 180.0° | 179.8° |
C09 | C08 | C07 | H13 | 179.3° | 179.9° |
C05 | C06 | O10 | C09 | 179.7° | 179.8° |
C06 | C05 | H11 | H12 | 122.2° | 120.0° |
C05 | C06 | C07 | H13 | 0.3° | 0.1° |
O10 | C06 | C05 | H11 | 15.2° | 150.0° |
O10 | C06 | C05 | H12 | 106.3° | 30.0° |
O10 | C06 | C07 | H13 | 179.0° | 179.8° |
C06 | O10 | C09 | H15 | 179.4° | 179.8° |
O02 | C01 | H8 | H9 | 120.0° | 120.0° |
O02 | C01 | H8 | H10 | 120.0° | 120.0° |
O02 | C01 | H9 | H10 | 120.0° | 120.0° |
O10 | C09 | C08 | H14 | 179.9° | 179.8° |
H1 | C16 | C17 | H5 | 1.5° | 0.0° |
H2 | C20 | C19 | H3 | 0.2° | 0.0° |
H3 | C19 | C18 | H4 | 0.1° | 0.3° |
H4 | C18 | C17 | H5 | 0.9° | 0.2° |
H8 | C01 | H9 | H10 | 120.0° | 120.0° |
H13 | C07 | C08 | H14 | 0.7° | 0.0° |
H14 | C08 | C09 | H15 | 0.1° | 0.1° |
H16 | C24 | C25 | H17 | 0.7° | 0.0° |
H17 | C25 | C26 | H18 | 1.2° | 0.0° |
H18 | C26 | C27 | H19 | 0.4° | 0.3° |
H19 | C27 | C28 | H20 | 0.8° | 0.6° |