FJT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | O25 | sing | 1.44Å | 1.40Å | |
C26 | O27 | sing | 1.44Å | 1.40Å | |
O25 | C02 | sing | 1.37Å | 1.41Å | |
O27 | C01 | sing | 1.36Å | 1.42Å | |
C02 | C01 | doub | 1.39Å | 1.37Å | Aromatic |
C02 | C03 | sing | 1.39Å | 1.42Å | Aromatic |
F22 | C19 | sing | 1.35Å | 1.36Å | |
C01 | C06 | sing | 1.39Å | 1.42Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C05 | C07 | sing | 1.51Å | 1.52Å | |
C17 | CL1 | sing | 1.74Å | 1.78Å | |
C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C15 | sing | 1.51Å | 1.52Å | |
O24 | C09 | doub | 1.22Å | 1.18Å | |
C07 | N08 | sing | 1.47Å | 1.45Å | |
C09 | N08 | sing | 1.35Å | 1.45Å | |
C09 | C10 | sing | 1.47Å | 1.53Å | |
C10 | O14 | sing | 1.35Å | 1.34Å | Aromatic |
C10 | N11 | doub | 1.31Å | 1.32Å | Aromatic |
O14 | C13 | sing | 1.34Å | 1.34Å | Aromatic |
N11 | N12 | sing | 1.29Å | 1.37Å | Aromatic |
C13 | N12 | doub | 1.31Å | 1.32Å | Aromatic |
C13 | C15 | sing | 1.51Å | 1.53Å | |
C03 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H2 | sing | 1.08Å | 1.08Å | |
C06 | H3 | sing | 1.08Å | 1.08Å | |
C07 | H4 | sing | 1.09Å | 1.10Å | |
C07 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C15 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.08Å | 1.08Å | |
C20 | H9 | sing | 1.08Å | 1.08Å | |
C21 | H10 | sing | 1.08Å | 1.08Å | |
C26 | H11 | sing | 1.09Å | 1.10Å | |
C26 | H12 | sing | 1.09Å | 1.10Å | |
N08 | H13 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O25 | C26 | O27 | 106.2° | 103.8° |
C26 | O25 | C02 | 106.1° | 105.5° |
O25 | C26 | H11 | 110.3° | 110.6° |
O25 | C26 | H12 | 110.3° | 110.6° |
C26 | O27 | C01 | 106.0° | 105.6° |
O27 | C26 | H11 | 110.3° | 110.3° |
O27 | C26 | H12 | 110.3° | 110.7° |
O25 | C02 | C01 | 108.1° | 108.6° |
O25 | C02 | C03 | 131.8° | 131.5° |
O27 | C01 | C02 | 108.0° | 108.7° |
O27 | C01 | C06 | 131.9° | 131.5° |
C01 | C02 | C03 | 120.1° | 119.8° |
C02 | C01 | C06 | 120.1° | 119.8° |
C02 | C03 | C04 | 119.8° | 120.0° |
C02 | C03 | H1 | 120.1° | 120.0° |
F22 | C19 | C18 | 119.8° | 120.0° |
F22 | C19 | C20 | 119.8° | 120.1° |
C01 | C06 | C05 | 119.8° | 120.0° |
C01 | C06 | H3 | 120.1° | 120.0° |
C03 | C04 | C05 | 120.2° | 120.1° |
C04 | C03 | H1 | 120.1° | 120.0° |
C03 | C04 | H2 | 119.9° | 119.9° |
C18 | C19 | C20 | 120.4° | 120.0° |
C19 | C18 | C17 | 119.8° | 119.9° |
C19 | C18 | H8 | 120.1° | 120.0° |
C19 | C20 | C21 | 119.8° | 120.0° |
C19 | C20 | H9 | 120.1° | 120.0° |
C18 | C17 | CL1 | 120.0° | 120.0° |
C18 | C17 | C16 | 119.8° | 120.0° |
C17 | C18 | H8 | 120.1° | 120.0° |
C06 | C05 | C04 | 120.0° | 120.2° |
C06 | C05 | C07 | 120.3° | 119.9° |
C05 | C06 | H3 | 120.1° | 120.0° |
C20 | C21 | C16 | 119.9° | 120.0° |
C21 | C20 | H9 | 120.1° | 120.0° |
C20 | C21 | H10 | 120.1° | 120.0° |
C04 | C05 | C07 | 119.7° | 119.9° |
C05 | C04 | H2 | 119.9° | 119.9° |
C05 | C07 | N08 | 111.3° | 109.5° |
C05 | C07 | H4 | 109.0° | 109.5° |
C05 | C07 | H5 | 109.0° | 109.5° |
CL1 | C17 | C16 | 120.1° | 120.0° |
C17 | C16 | C21 | 120.3° | 120.0° |
C17 | C16 | C15 | 119.9° | 120.0° |
C21 | C16 | C15 | 119.8° | 120.0° |
C16 | C21 | H10 | 120.1° | 120.0° |
C16 | C15 | C13 | 106.0° | 109.4° |
C16 | C15 | H6 | 110.3° | 109.5° |
C16 | C15 | H7 | 110.3° | 109.4° |
O24 | C09 | N08 | 119.5° | 120.0° |
O24 | C09 | C10 | 119.9° | 120.0° |
C07 | N08 | C09 | 118.4° | 120.0° |
N08 | C07 | H4 | 109.0° | 109.5° |
N08 | C07 | H5 | 109.0° | 109.5° |
C07 | N08 | H13 | 120.8° | 120.0° |
N08 | C09 | C10 | 120.6° | 120.0° |
C09 | N08 | H13 | 120.8° | 120.0° |
C09 | C10 | O14 | 126.2° | 126.4° |
C09 | C10 | N11 | 125.6° | 126.3° |
O14 | C10 | N11 | 108.2° | 107.3° |
C10 | O14 | C13 | 108.1° | 106.5° |
C10 | N11 | N12 | 107.8° | 109.1° |
O14 | C13 | N12 | 108.1° | 107.6° |
O14 | C13 | C15 | 126.1° | 126.2° |
N11 | N12 | C13 | 107.9° | 109.5° |
N12 | C13 | C15 | 125.8° | 126.2° |
C13 | C15 | H6 | 110.3° | 109.5° |
C13 | C15 | H7 | 110.3° | 109.5° |
H4 | C07 | H5 | 109.5° | 109.5° |
H6 | C15 | H7 | 109.5° | 109.5° |
H11 | C26 | H12 | 109.5° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O25 | C26 | O27 | H11 | 119.5° | 118.5° |
O25 | C26 | O27 | H12 | 119.5° | 118.7° |
O25 | C26 | O27 | C01 | 23.2° | 26.8° |
C26 | O25 | C02 | C01 | 14.3° | 17.3° |
C26 | O25 | C02 | C03 | 165.7° | 162.7° |
O25 | C26 | H11 | H12 | 121.5° | 122.8° |
O27 | C26 | O25 | C02 | 23.1° | 26.9° |
C26 | O27 | C01 | C02 | 14.5° | 16.9° |
C26 | O27 | C01 | C06 | 165.5° | 162.8° |
O27 | C26 | H11 | H12 | 121.5° | 122.9° |
O25 | C02 | C01 | O27 | 0.1° | 0.3° |
O25 | C02 | C01 | C03 | 180.0° | 180.0° |
O25 | C02 | C01 | C06 | 179.9° | 180.0° |
O25 | C02 | C03 | C04 | 180.0° | 180.0° |
O25 | C02 | C03 | H1 | 0.0° | 0.0° |
C02 | O25 | C26 | H11 | 142.6° | 91.4° |
C02 | O25 | C26 | H12 | 96.4° | 145.7° |
O27 | C01 | C02 | C06 | 180.0° | 179.7° |
O27 | C01 | C02 | C03 | 179.9° | 179.7° |
O27 | C01 | C06 | C05 | 179.8° | 179.7° |
O27 | C01 | C06 | H3 | 0.2° | 0.4° |
C01 | O27 | C26 | H11 | 142.6° | 91.8° |
C01 | O27 | C26 | H12 | 96.3° | 145.4° |
C01 | C02 | C03 | C04 | 0.0° | 0.0° |
C02 | C01 | C06 | C05 | 0.2° | 0.0° |
C01 | C02 | C03 | H1 | 180.0° | 180.0° |
C02 | C01 | C06 | H3 | 179.8° | 180.0° |
C03 | C02 | C01 | C06 | 0.1° | 0.0° |
C02 | C03 | C04 | H1 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 0.1° | 0.0° |
C02 | C03 | C04 | H2 | 179.9° | 180.0° |
F22 | C19 | C18 | C20 | 179.8° | 179.9° |
F22 | C19 | C18 | C17 | 179.8° | 180.0° |
F22 | C19 | C20 | C21 | 179.9° | 179.8° |
F22 | C19 | C18 | H8 | 0.2° | 0.1° |
F22 | C19 | C20 | H9 | 0.1° | 0.0° |
C01 | C06 | C05 | H3 | 180.0° | 179.9° |
C01 | C06 | C05 | C04 | 0.1° | 0.1° |
C01 | C06 | C05 | C07 | 179.9° | 180.0° |
C03 | C04 | C05 | C06 | 0.0° | 0.0° |
C03 | C04 | C05 | H2 | 180.0° | 180.0° |
C03 | C04 | C05 | C07 | 179.7° | 180.0° |
C19 | C18 | C17 | H8 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 0.0° | 0.3° |
C19 | C18 | C17 | CL1 | 180.0° | 180.0° |
C19 | C18 | C17 | C16 | 0.3° | 0.1° |
C18 | C19 | C20 | H9 | 180.0° | 179.9° |
C20 | C19 | C18 | C17 | 0.0° | 0.1° |
C19 | C20 | C21 | H9 | 180.0° | 179.7° |
C19 | C20 | C21 | C16 | 0.3° | 0.6° |
C20 | C19 | C18 | H8 | 180.0° | 180.0° |
C19 | C20 | C21 | H10 | 179.7° | 180.0° |
C18 | C17 | CL1 | C16 | 179.7° | 179.9° |
C18 | C17 | C16 | C21 | 0.7° | 0.4° |
C18 | C17 | C16 | C15 | 179.5° | 180.0° |
C06 | C05 | C04 | C07 | 179.7° | 179.9° |
C06 | C05 | C07 | N08 | 19.7° | 90.0° |
C06 | C05 | C04 | H2 | 180.0° | 180.0° |
C06 | C05 | C07 | H4 | 100.6° | 30.1° |
C06 | C05 | C07 | H5 | 140.0° | 150.0° |
C20 | C21 | C16 | C17 | 0.6° | 0.6° |
C20 | C21 | C16 | H10 | 180.0° | 179.5° |
C20 | C21 | C16 | C15 | 179.5° | 179.7° |
C04 | C05 | C07 | N08 | 160.5° | 90.0° |
C05 | C04 | C03 | H1 | 179.9° | 180.0° |
C04 | C05 | C06 | H3 | 179.8° | 180.0° |
C04 | C05 | C07 | H4 | 79.2° | 150.0° |
C04 | C05 | C07 | H5 | 40.3° | 30.0° |
C05 | C07 | N08 | H4 | 120.3° | 120.0° |
C05 | C07 | N08 | H5 | 120.3° | 120.0° |
C05 | C07 | N08 | C09 | 77.8° | 180.0° |
C07 | C05 | C04 | H2 | 0.3° | 0.0° |
C07 | C05 | C06 | H3 | 0.1° | 0.1° |
C05 | C07 | H4 | H5 | 119.2° | 120.0° |
C05 | C07 | N08 | H13 | 102.2° | 0.0° |
CL1 | C17 | C16 | C21 | 179.7° | 179.8° |
CL1 | C17 | C16 | C15 | 0.8° | 0.1° |
CL1 | C17 | C18 | H8 | 0.0° | 0.1° |
C17 | C16 | C21 | C15 | 178.8° | 179.7° |
C17 | C16 | C15 | C13 | 111.4° | 85.0° |
C17 | C16 | C15 | H6 | 129.1° | 35.0° |
C17 | C16 | C15 | H7 | 8.0° | 155.0° |
C16 | C17 | C18 | H8 | 179.7° | 180.0° |
C17 | C16 | C21 | H10 | 179.4° | 179.9° |
C21 | C16 | C15 | C13 | 67.5° | 95.3° |
C21 | C16 | C15 | H6 | 52.0° | 144.7° |
C21 | C16 | C15 | H7 | 173.1° | 24.7° |
C16 | C21 | C20 | H9 | 179.7° | 179.7° |
C16 | C15 | C13 | O14 | 100.7° | 89.8° |
C16 | C15 | C13 | N12 | 77.6° | 90.0° |
C16 | C15 | C13 | H6 | 119.5° | 120.0° |
C16 | C15 | C13 | H7 | 119.4° | 120.0° |
C16 | C15 | H6 | H7 | 121.6° | 120.0° |
C15 | C16 | C21 | H10 | 0.5° | 0.3° |
O24 | C09 | N08 | C07 | 0.2° | 0.0° |
O24 | C09 | N08 | C10 | 179.9° | 180.0° |
O24 | C09 | C10 | O14 | 165.7° | 0.0° |
O24 | C09 | C10 | N11 | 14.6° | 179.7° |
O24 | C09 | N08 | H13 | 179.8° | 180.0° |
C07 | N08 | C09 | H13 | 180.0° | 180.0° |
C07 | N08 | C09 | C10 | 179.8° | 180.0° |
N08 | C07 | H4 | H5 | 119.2° | 120.0° |
N08 | C09 | C10 | O14 | 14.2° | 180.0° |
N08 | C09 | C10 | N11 | 165.4° | 0.2° |
C09 | N08 | C07 | H4 | 161.9° | 60.0° |
C09 | N08 | C07 | H5 | 42.4° | 60.0° |
C09 | C10 | O14 | N11 | 179.7° | 179.8° |
C09 | C10 | O14 | C13 | 179.5° | 179.9° |
C09 | C10 | N11 | N12 | 179.9° | 180.0° |
C10 | C09 | N08 | H13 | 0.1° | 0.0° |
O14 | C10 | N11 | N12 | 0.3° | 0.1° |
C10 | O14 | C13 | N12 | 0.6° | 0.3° |
C10 | O14 | C13 | C15 | 179.2° | 179.8° |
N11 | C10 | O14 | C13 | 0.2° | 0.3° |
C10 | N11 | N12 | C13 | 0.6° | 0.1° |
O14 | C13 | N12 | N11 | 0.8° | 0.2° |
O14 | C13 | N12 | C15 | 178.5° | 179.8° |
O14 | C13 | C15 | H6 | 139.9° | 30.2° |
O14 | C13 | C15 | H7 | 18.8° | 150.3° |
N11 | N12 | C13 | C15 | 179.3° | 179.9° |
N12 | C13 | C15 | H6 | 41.9° | 150.0° |
N12 | C13 | C15 | H7 | 162.9° | 29.9° |
C13 | C15 | H6 | H7 | 121.6° | 120.1° |
H1 | C03 | C04 | H2 | 0.1° | 0.0° |
H4 | C07 | N08 | H13 | 18.1° | 120.0° |
H5 | C07 | N08 | H13 | 137.5° | 120.0° |
H9 | C20 | C21 | H10 | 0.3° | 0.2° |