5T6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL | C23 | sing | 1.74Å | 1.79Å | |
C23 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
C26 | N16 | sing | 1.32Å | 1.34Å | Aromatic |
C18 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
N16 | C24 | doub | 1.32Å | 1.34Å | Aromatic |
N20 | C3 | sing | 1.37Å | 1.34Å | |
C15 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | C13 | sing | 1.48Å | 1.49Å | |
C3 | N2 | doub | 1.30Å | 1.26Å | |
C3 | O6 | sing | 1.35Å | 1.45Å | |
C13 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
N2 | C1 | sing | 1.48Å | 1.48Å | |
C10 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
O6 | C7 | sing | 1.44Å | 1.44Å | |
C5 | C1 | sing | 1.51Å | 1.51Å | |
C5 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | C7 | sing | 1.55Å | 1.53Å | |
C1 | C4 | sing | 1.51Å | 1.52Å | |
C17 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C29 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
C4 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
C19 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C9 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C8 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | O11 | sing | 1.36Å | 1.36Å | |
C12 | C30 | sing | 1.51Å | 1.51Å | |
O11 | C14 | sing | 1.43Å | 1.40Å | |
F21 | C14 | sing | 1.40Å | 1.36Å | |
F22 | C14 | sing | 1.40Å | 1.37Å | |
C7 | H1 | sing | 1.09Å | 1.10Å | |
C7 | H2 | sing | 1.09Å | 1.10Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C24 | H5 | sing | 1.08Å | 1.08Å | |
C26 | H6 | sing | 1.08Å | 1.08Å | |
C28 | H7 | sing | 1.08Å | 1.08Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C30 | H9 | sing | 1.09Å | 1.10Å | |
C30 | H10 | sing | 1.09Å | 1.10Å | |
C30 | H11 | sing | 1.09Å | 1.10Å | |
C9 | H12 | sing | 1.08Å | 1.08Å | |
C19 | H13 | sing | 1.08Å | 1.08Å | |
N20 | H14 | sing | 0.97Å | 1.00Å | |
N20 | H15 | sing | 0.97Å | 1.00Å | |
C27 | H16 | sing | 1.08Å | 1.08Å | |
C29 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL | C23 | C26 | 119.5° | 120.4° |
CL | C23 | C18 | 120.7° | 120.4° |
C26 | C23 | C18 | 119.8° | 119.2° |
C23 | C26 | N16 | 120.2° | 121.0° |
C23 | C26 | H6 | 119.9° | 119.5° |
C23 | C18 | C15 | 118.6° | 118.3° |
C23 | C18 | H18 | 120.7° | 120.9° |
C26 | N16 | C24 | 122.2° | 121.9° |
N16 | C26 | H6 | 119.9° | 119.5° |
C18 | C15 | C24 | 119.3° | 119.0° |
C18 | C15 | C13 | 121.0° | 120.5° |
C15 | C18 | H18 | 120.7° | 120.8° |
N16 | C24 | C15 | 119.9° | 120.6° |
N16 | C24 | H5 | 120.1° | 119.7° |
N20 | C3 | N2 | 125.1° | 123.0° |
N20 | C3 | O6 | 124.1° | 123.0° |
C3 | N20 | H14 | 120.0° | 120.0° |
C3 | N20 | H15 | 120.0° | 120.0° |
C24 | C15 | C13 | 119.6° | 120.5° |
C15 | C24 | H5 | 120.1° | 119.7° |
C15 | C13 | C10 | 118.6° | 120.1° |
C15 | C13 | C28 | 121.1° | 120.1° |
N2 | C3 | O6 | 110.8° | 113.9° |
C3 | N2 | C1 | 111.2° | 108.4° |
C3 | O6 | C7 | 109.8° | 107.6° |
C10 | C13 | C28 | 120.3° | 119.8° |
C13 | C10 | C5 | 121.6° | 119.9° |
C13 | C10 | H3 | 119.2° | 120.1° |
C13 | C28 | C29 | 119.1° | 119.9° |
C13 | C28 | H7 | 120.4° | 120.1° |
N2 | C1 | C5 | 112.1° | 110.9° |
N2 | C1 | C7 | 105.5° | 102.0° |
N2 | C1 | C4 | 112.4° | 111.0° |
C10 | C5 | C1 | 120.3° | 120.0° |
C10 | C5 | C27 | 117.8° | 120.1° |
C5 | C10 | H3 | 119.2° | 120.0° |
C28 | C29 | C27 | 120.3° | 120.2° |
C29 | C28 | H7 | 120.5° | 120.0° |
C28 | C29 | H17 | 119.9° | 120.0° |
O6 | C7 | C1 | 102.6° | 101.4° |
O6 | C7 | H1 | 111.2° | 111.0° |
O6 | C7 | H2 | 111.2° | 111.0° |
C1 | C5 | C27 | 121.9° | 120.0° |
C5 | C1 | C7 | 108.2° | 110.9° |
C5 | C1 | C4 | 107.8° | 110.8° |
C5 | C27 | C29 | 120.9° | 120.2° |
C5 | C27 | H16 | 119.6° | 119.9° |
C7 | C1 | C4 | 110.9° | 110.9° |
C1 | C7 | H1 | 111.2° | 111.0° |
C1 | C7 | H2 | 111.1° | 111.1° |
C1 | C4 | C17 | 119.2° | 119.9° |
C1 | C4 | C9 | 122.3° | 119.9° |
C4 | C17 | C19 | 120.9° | 120.1° |
C17 | C4 | C9 | 118.5° | 120.1° |
C4 | C17 | H4 | 119.6° | 120.0° |
C17 | C19 | C8 | 120.3° | 119.9° |
C19 | C17 | H4 | 119.6° | 119.9° |
C17 | C19 | H13 | 119.8° | 120.0° |
C29 | C27 | H16 | 119.5° | 119.9° |
C27 | C29 | H17 | 119.8° | 119.9° |
C4 | C9 | C12 | 121.2° | 120.0° |
C4 | C9 | H12 | 119.4° | 120.0° |
C19 | C8 | C12 | 120.0° | 119.9° |
C19 | C8 | O11 | 116.7° | 120.1° |
C8 | C19 | H13 | 119.9° | 120.0° |
C9 | C12 | C8 | 119.1° | 120.0° |
C9 | C12 | C30 | 119.0° | 120.0° |
C12 | C9 | H12 | 119.4° | 120.0° |
C12 | C8 | O11 | 123.1° | 120.1° |
C8 | C12 | C30 | 121.9° | 120.0° |
C8 | O11 | C14 | 130.3° | 117.0° |
C12 | C30 | H9 | 109.5° | 109.4° |
C12 | C30 | H10 | 109.5° | 109.5° |
C12 | C30 | H11 | 109.5° | 109.5° |
O11 | C14 | F21 | 103.7° | 109.5° |
O11 | C14 | F22 | 111.4° | 109.5° |
O11 | C14 | H8 | 108.5° | 109.5° |
F21 | C14 | F22 | 114.9° | 109.4° |
F21 | C14 | H8 | 109.1° | 109.5° |
F22 | C14 | H8 | 109.0° | 109.4° |
H1 | C7 | H2 | 109.5° | 110.9° |
H9 | C30 | H10 | 109.4° | 109.4° |
H9 | C30 | H11 | 109.5° | 109.5° |
H10 | C30 | H11 | 109.5° | 109.5° |
H14 | N20 | H15 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL | C23 | C26 | C18 | 179.5° | 179.1° |
CL | C23 | C26 | N16 | 179.8° | 180.0° |
CL | C23 | C18 | C15 | 179.9° | 179.7° |
CL | C23 | C26 | H6 | 0.2° | 0.6° |
CL | C23 | C18 | H18 | 0.2° | 0.4° |
C23 | C26 | N16 | H6 | 180.0° | 179.5° |
C26 | C23 | C18 | C15 | 0.6° | 0.6° |
C23 | C26 | N16 | C24 | 0.7° | 0.6° |
C26 | C23 | C18 | H18 | 179.4° | 179.5° |
C18 | C23 | C26 | N16 | 0.7° | 0.9° |
C23 | C18 | C15 | H18 | 180.0° | 179.9° |
C23 | C18 | C15 | C24 | 0.5° | 0.0° |
C23 | C18 | C15 | C13 | 178.7° | 179.7° |
C18 | C23 | C26 | H6 | 179.3° | 179.6° |
C26 | N16 | C24 | C15 | 0.7° | 0.0° |
C26 | N16 | C24 | H5 | 179.3° | 180.0° |
C18 | C15 | C24 | N16 | 0.6° | 0.3° |
C18 | C15 | C24 | C13 | 178.2° | 179.7° |
C18 | C15 | C13 | C10 | 33.4° | 179.7° |
C18 | C15 | C13 | C28 | 148.8° | 0.3° |
C18 | C15 | C24 | H5 | 179.4° | 179.7° |
N16 | C24 | C15 | H5 | 180.0° | 180.0° |
N16 | C24 | C15 | C13 | 178.8° | 180.0° |
C24 | N16 | C26 | H6 | 179.3° | 179.9° |
N20 | C3 | N2 | O6 | 179.3° | 179.9° |
N20 | C3 | N2 | C1 | 176.1° | 179.5° |
N20 | C3 | O6 | C7 | 179.0° | 162.7° |
C3 | N20 | H14 | H15 | 180.0° | 179.9° |
C24 | C15 | C13 | C10 | 144.8° | 0.0° |
C24 | C15 | C13 | C28 | 33.0° | 180.0° |
C24 | C15 | C18 | H18 | 179.4° | 180.0° |
C15 | C13 | C10 | C28 | 177.8° | 180.0° |
C15 | C13 | C10 | C5 | 178.5° | 180.0° |
C15 | C13 | C28 | C29 | 179.1° | 180.0° |
C15 | C13 | C10 | H3 | 1.5° | 0.0° |
C13 | C15 | C24 | H5 | 1.2° | 0.0° |
C15 | C13 | C28 | H7 | 0.9° | 0.0° |
C13 | C15 | C18 | H18 | 1.2° | 0.3° |
N2 | C3 | O6 | C7 | 0.3° | 17.2° |
C3 | N2 | C1 | C5 | 122.3° | 103.1° |
C3 | N2 | C1 | C7 | 4.8° | 15.1° |
C3 | N2 | C1 | C4 | 116.1° | 133.3° |
N2 | C3 | N20 | H14 | 0.0° | 0.1° |
N2 | C3 | N20 | H15 | 180.0° | 180.0° |
O6 | C3 | N2 | C1 | 3.3° | 0.4° |
C3 | O6 | C7 | C1 | 2.5° | 24.9° |
C3 | O6 | C7 | H1 | 121.4° | 142.9° |
C3 | O6 | C7 | H2 | 116.3° | 93.2° |
O6 | C3 | N20 | H14 | 179.3° | 180.0° |
O6 | C3 | N20 | H15 | 0.7° | 0.1° |
C13 | C10 | C5 | H3 | 180.0° | 180.0° |
C10 | C13 | C28 | C29 | 1.3° | 0.0° |
C13 | C10 | C5 | C1 | 179.3° | 180.0° |
C13 | C10 | C5 | C27 | 0.0° | 0.2° |
C10 | C13 | C28 | H7 | 178.7° | 180.0° |
C28 | C13 | C10 | C5 | 0.6° | 0.0° |
C13 | C28 | C29 | H7 | 180.0° | 180.0° |
C13 | C28 | C29 | C27 | 1.3° | 0.3° |
C28 | C13 | C10 | H3 | 179.4° | 180.0° |
C13 | C28 | C29 | H17 | 178.7° | 180.0° |
N2 | C1 | C5 | C10 | 42.5° | 16.1° |
N2 | C1 | C7 | O6 | 4.2° | 23.5° |
N2 | C1 | C5 | C7 | 115.9° | 112.6° |
N2 | C1 | C5 | C4 | 124.1° | 123.7° |
N2 | C1 | C5 | C27 | 138.2° | 163.7° |
N2 | C1 | C7 | C4 | 121.9° | 118.2° |
N2 | C1 | C4 | C17 | 41.8° | 24.3° |
N2 | C1 | C4 | C9 | 140.5° | 155.3° |
N2 | C1 | C7 | H1 | 123.1° | 141.5° |
N2 | C1 | C7 | H2 | 114.7° | 94.6° |
C10 | C5 | C1 | C27 | 179.3° | 179.8° |
C10 | C5 | C1 | C7 | 73.4° | 128.7° |
C10 | C5 | C1 | C4 | 166.7° | 107.6° |
C10 | C5 | C27 | C29 | 0.0° | 0.4° |
C10 | C5 | C27 | H16 | 180.0° | 179.7° |
C28 | C29 | C27 | C5 | 0.7° | 0.5° |
C28 | C29 | C27 | H17 | 180.0° | 179.8° |
C28 | C29 | C27 | H16 | 179.3° | 179.7° |
O6 | C7 | C1 | C5 | 124.3° | 94.7° |
O6 | C7 | C1 | H1 | 118.9° | 118.0° |
O6 | C7 | C1 | H2 | 118.9° | 118.1° |
O6 | C7 | C1 | C4 | 117.7° | 141.7° |
O6 | C7 | H1 | H2 | 123.2° | 124.0° |
C5 | C1 | C7 | C4 | 118.0° | 123.6° |
C5 | C1 | C4 | C17 | 82.2° | 99.3° |
C1 | C5 | C27 | C29 | 179.3° | 179.8° |
C5 | C1 | C4 | C9 | 95.5° | 81.0° |
C5 | C1 | C7 | H1 | 116.8° | 23.3° |
C5 | C1 | C7 | H2 | 5.4° | 147.3° |
C1 | C5 | C10 | H3 | 0.7° | 0.0° |
C1 | C5 | C27 | H16 | 0.7° | 0.1° |
C27 | C5 | C1 | C7 | 105.9° | 51.1° |
C27 | C5 | C1 | C4 | 14.1° | 72.6° |
C5 | C27 | C29 | H16 | 180.0° | 179.8° |
C27 | C5 | C10 | H3 | 180.0° | 179.8° |
C5 | C27 | C29 | H17 | 179.3° | 179.8° |
C7 | C1 | C4 | C17 | 159.6° | 137.0° |
C7 | C1 | C4 | C9 | 22.7° | 42.7° |
C1 | C7 | H1 | H2 | 123.2° | 124.0° |
C1 | C4 | C17 | C9 | 177.8° | 179.7° |
C1 | C4 | C17 | C19 | 178.8° | 179.7° |
C1 | C4 | C9 | C12 | 178.4° | 179.7° |
C4 | C1 | C7 | H1 | 1.2° | 100.3° |
C4 | C1 | C7 | H2 | 123.4° | 23.7° |
C1 | C4 | C17 | H4 | 1.2° | 0.3° |
C1 | C4 | C9 | H12 | 1.7° | 0.3° |
C4 | C17 | C19 | H4 | 180.0° | 179.9° |
C4 | C17 | C19 | C8 | 0.1° | 0.1° |
C17 | C4 | C9 | C12 | 0.7° | 0.0° |
C17 | C4 | C9 | H12 | 179.3° | 179.9° |
C4 | C17 | C19 | H13 | 179.9° | 180.0° |
C19 | C17 | C4 | C9 | 1.0° | 0.0° |
C17 | C19 | C8 | H13 | 180.0° | 180.0° |
C17 | C19 | C8 | C12 | 1.5° | 0.1° |
C17 | C19 | C8 | O11 | 177.5° | 180.0° |
C27 | C29 | C28 | H7 | 178.7° | 179.8° |
C4 | C9 | C12 | H12 | 180.0° | 179.9° |
C4 | C9 | C12 | C8 | 0.8° | 0.1° |
C4 | C9 | C12 | C30 | 179.6° | 180.0° |
C9 | C4 | C17 | H4 | 179.0° | 179.9° |
C19 | C8 | C12 | C9 | 1.8° | 0.1° |
C19 | C8 | C12 | O11 | 175.7° | 179.9° |
C19 | C8 | C12 | C30 | 179.3° | 180.0° |
C19 | C8 | O11 | C14 | 106.6° | 0.1° |
C8 | C19 | C17 | H4 | 179.9° | 180.0° |
C9 | C12 | C8 | C30 | 178.8° | 179.9° |
C9 | C12 | C8 | O11 | 177.5° | 180.0° |
C9 | C12 | C30 | H9 | 90.6° | 90.0° |
C9 | C12 | C30 | H10 | 149.5° | 30.0° |
C9 | C12 | C30 | H11 | 29.5° | 150.0° |
C12 | C8 | O11 | C14 | 77.5° | 180.0° |
C8 | C12 | C30 | H9 | 90.6° | 90.1° |
C8 | C12 | C30 | H10 | 29.4° | 150.0° |
C8 | C12 | C30 | H11 | 149.4° | 29.9° |
C8 | C12 | C9 | H12 | 179.2° | 180.0° |
C12 | C8 | C19 | H13 | 178.5° | 180.0° |
O11 | C8 | C12 | C30 | 3.6° | 0.1° |
C8 | O11 | C14 | F21 | 125.0° | 60.0° |
C8 | O11 | C14 | F22 | 0.9° | 60.0° |
C8 | O11 | C14 | H8 | 119.1° | 179.9° |
O11 | C8 | C19 | H13 | 2.5° | 0.1° |
C12 | C30 | H9 | H10 | 120.0° | 120.0° |
C12 | C30 | H9 | H11 | 120.0° | 120.0° |
C12 | C30 | H10 | H11 | 120.0° | 120.0° |
C30 | C12 | C9 | H12 | 0.4° | 0.1° |
O11 | C14 | F21 | F22 | 121.8° | 120.0° |
O11 | C14 | F21 | H8 | 115.5° | 120.0° |
O11 | C14 | F22 | H8 | 119.7° | 120.0° |
F21 | C14 | F22 | H8 | 122.8° | 120.0° |
H4 | C17 | C19 | H13 | 0.1° | 0.1° |
H7 | C28 | C29 | H17 | 1.3° | 0.0° |
H9 | C30 | H10 | H11 | 120.0° | 120.1° |
H16 | C27 | C29 | H17 | 0.7° | 0.1° |