SFW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.51Å | 1.53Å | |
C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
C02 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
C22 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C05 | N06 | sing | 1.40Å | 1.45Å | |
C17 | C18 | sing | 1.51Å | 1.53Å | |
N06 | C16 | sing | 1.37Å | 1.31Å | Aromatic |
N06 | C07 | sing | 1.37Å | 1.34Å | Aromatic |
F20 | C18 | sing | 1.40Å | 1.37Å | |
C16 | C15 | doub | 1.35Å | 1.36Å | Aromatic |
C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C09 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
C18 | F19 | sing | 1.40Å | 1.37Å | |
C18 | F21 | sing | 1.40Å | 1.36Å | |
C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C07 | C08 | sing | 1.48Å | 1.53Å | |
C07 | N14 | doub | 1.31Å | 1.34Å | Aromatic |
C08 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
C15 | N14 | sing | 1.34Å | 1.32Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.08Å | 1.08Å | |
C04 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
C13 | H10 | sing | 1.08Å | 1.08Å | |
C15 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C22 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 120.0° | 120.0° |
C01 | C02 | C22 | 119.8° | 119.9° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C03 | C04 | 119.9° | 120.1° |
C03 | C02 | C22 | 120.2° | 120.1° |
C02 | C03 | H4 | 120.1° | 119.9° |
C03 | C04 | C05 | 120.1° | 120.0° |
C04 | C03 | H4 | 120.1° | 120.0° |
C03 | C04 | H5 | 119.9° | 120.1° |
C02 | C22 | C17 | 120.2° | 120.1° |
C02 | C22 | H13 | 119.9° | 120.0° |
C04 | C05 | C17 | 120.1° | 119.9° |
C04 | C05 | N06 | 117.3° | 120.1° |
C05 | C04 | H5 | 119.9° | 120.0° |
C22 | C17 | C05 | 119.5° | 119.9° |
C22 | C17 | C18 | 118.7° | 120.0° |
C17 | C22 | H13 | 119.9° | 120.0° |
C17 | C05 | N06 | 122.5° | 120.0° |
C05 | C17 | C18 | 121.8° | 120.1° |
C05 | N06 | C16 | 123.2° | 126.6° |
C05 | N06 | C07 | 128.3° | 126.5° |
C17 | C18 | F20 | 108.9° | 109.5° |
C17 | C18 | F19 | 110.3° | 109.5° |
C17 | C18 | F21 | 109.7° | 109.4° |
C16 | N06 | C07 | 108.4° | 106.9° |
N06 | C16 | C15 | 108.3° | 107.0° |
N06 | C16 | H12 | 125.9° | 126.5° |
N06 | C07 | C08 | 129.0° | 125.9° |
N06 | C07 | N14 | 107.4° | 108.3° |
F20 | C18 | F19 | 109.5° | 109.5° |
F20 | C18 | F21 | 109.1° | 109.5° |
C16 | C15 | N14 | 107.5° | 108.5° |
C16 | C15 | H11 | 126.2° | 125.8° |
C15 | C16 | H12 | 125.8° | 126.5° |
C10 | C09 | C08 | 120.4° | 119.9° |
C09 | C10 | C11 | 119.8° | 120.1° |
C10 | C09 | H6 | 119.8° | 120.1° |
C09 | C10 | H7 | 120.1° | 119.9° |
C09 | C08 | C07 | 122.2° | 120.1° |
C09 | C08 | C13 | 119.5° | 119.7° |
C08 | C09 | H6 | 119.8° | 120.1° |
F19 | C18 | F21 | 109.4° | 109.5° |
C10 | C11 | C12 | 120.0° | 120.3° |
C11 | C10 | H7 | 120.1° | 119.9° |
C10 | C11 | H8 | 120.0° | 119.8° |
C08 | C07 | N14 | 123.6° | 125.8° |
C07 | C08 | C13 | 118.2° | 120.2° |
C07 | N14 | C15 | 108.4° | 109.3° |
C08 | C13 | C12 | 120.2° | 119.9° |
C08 | C13 | H10 | 119.9° | 120.1° |
N14 | C15 | H11 | 126.2° | 125.8° |
C11 | C12 | C13 | 120.1° | 120.1° |
C12 | C11 | H8 | 120.0° | 119.9° |
C11 | C12 | H9 | 120.0° | 119.9° |
C13 | C12 | H9 | 120.0° | 119.9° |
C12 | C13 | H10 | 119.9° | 120.1° |
H1 | C01 | H2 | 109.5° | 109.4° |
H1 | C01 | H3 | 109.4° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | C22 | 179.8° | 179.7° |
C01 | C02 | C03 | C04 | 179.9° | 180.0° |
C01 | C02 | C22 | C17 | 179.9° | 179.8° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | C03 | H4 | 0.1° | 0.0° |
C01 | C02 | C22 | H13 | 0.1° | 0.0° |
C02 | C03 | C04 | H4 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.2° | 0.1° |
C03 | C02 | C22 | C17 | 0.1° | 0.5° |
C03 | C02 | C01 | H1 | 90.1° | 89.7° |
C03 | C02 | C01 | H2 | 149.9° | 30.3° |
C03 | C02 | C01 | H3 | 29.9° | 150.3° |
C02 | C03 | C04 | H5 | 179.8° | 180.0° |
C03 | C02 | C22 | H13 | 179.9° | 179.7° |
C04 | C03 | C02 | C22 | 0.2° | 0.3° |
C03 | C04 | C05 | H5 | 180.0° | 180.0° |
C03 | C04 | C05 | C17 | 0.0° | 0.0° |
C03 | C04 | C05 | N06 | 179.8° | 180.0° |
C02 | C22 | C17 | H13 | 180.0° | 179.8° |
C02 | C22 | C17 | C05 | 0.1° | 0.5° |
C02 | C22 | C17 | C18 | 179.8° | 179.7° |
C22 | C02 | C01 | H1 | 90.1° | 90.0° |
C22 | C02 | C01 | H2 | 29.9° | 150.0° |
C22 | C02 | C01 | H3 | 149.9° | 30.0° |
C22 | C02 | C03 | H4 | 179.8° | 179.7° |
C04 | C05 | C17 | C22 | 0.1° | 0.2° |
C04 | C05 | C17 | N06 | 179.8° | 180.0° |
C04 | C05 | C17 | C18 | 179.8° | 180.0° |
C04 | C05 | N06 | C16 | 74.6° | 105.0° |
C04 | C05 | N06 | C07 | 104.0° | 74.9° |
C05 | C04 | C03 | H4 | 179.8° | 180.0° |
C22 | C17 | C05 | C18 | 179.7° | 179.8° |
C22 | C17 | C05 | N06 | 179.7° | 179.8° |
C22 | C17 | C18 | F20 | 15.3° | 114.4° |
C22 | C17 | C18 | F19 | 135.4° | 5.7° |
C22 | C17 | C18 | F21 | 104.0° | 125.7° |
C17 | C05 | N06 | C16 | 105.2° | 75.0° |
C17 | C05 | N06 | C07 | 76.2° | 105.1° |
C05 | C17 | C18 | F20 | 164.4° | 65.8° |
C05 | C17 | C18 | F19 | 44.3° | 174.1° |
C05 | C17 | C18 | F21 | 76.3° | 54.1° |
C17 | C05 | C04 | H5 | 180.0° | 180.0° |
C05 | C17 | C22 | H13 | 179.9° | 179.8° |
N06 | C05 | C17 | C18 | 0.0° | 0.0° |
C05 | N06 | C16 | C07 | 178.8° | 179.9° |
C05 | N06 | C16 | C15 | 179.4° | 179.8° |
C05 | N06 | C07 | C08 | 1.1° | 0.1° |
C05 | N06 | C07 | N14 | 179.3° | 179.7° |
N06 | C05 | C04 | H5 | 0.2° | 0.0° |
C05 | N06 | C16 | H12 | 0.6° | 0.2° |
C17 | C18 | F20 | F19 | 120.6° | 120.0° |
C17 | C18 | F20 | F21 | 119.7° | 119.9° |
C17 | C18 | F19 | F21 | 120.8° | 119.9° |
C18 | C17 | C22 | H13 | 0.2° | 0.1° |
N06 | C16 | C15 | H12 | 180.0° | 180.0° |
C16 | N06 | C07 | C08 | 179.9° | 180.0° |
C16 | N06 | C07 | N14 | 0.6° | 0.2° |
N06 | C16 | C15 | N14 | 0.3° | 0.1° |
N06 | C16 | C15 | H11 | 179.7° | 179.9° |
C07 | N06 | C16 | C15 | 0.5° | 0.2° |
N06 | C07 | C08 | C09 | 20.0° | 15.5° |
N06 | C07 | C08 | N14 | 179.5° | 179.8° |
N06 | C07 | C08 | C13 | 160.6° | 164.8° |
N06 | C07 | N14 | C15 | 0.4° | 0.2° |
C07 | N06 | C16 | H12 | 179.5° | 179.9° |
F20 | C18 | F19 | F21 | 119.5° | 120.0° |
C16 | C15 | N14 | C07 | 0.1° | 0.1° |
C16 | C15 | N14 | H11 | 180.0° | 180.0° |
C10 | C09 | C08 | H6 | 180.0° | 180.0° |
C09 | C10 | C11 | H7 | 180.0° | 180.0° |
C10 | C09 | C08 | C07 | 179.9° | 180.0° |
C10 | C09 | C08 | C13 | 0.6° | 0.3° |
C09 | C10 | C11 | C12 | 0.2° | 0.0° |
C09 | C10 | C11 | H8 | 179.8° | 180.0° |
C08 | C09 | C10 | C11 | 0.5° | 0.0° |
C09 | C08 | C07 | C13 | 179.3° | 179.8° |
C09 | C08 | C07 | N14 | 160.5° | 164.7° |
C09 | C08 | C13 | C12 | 0.4° | 0.6° |
C08 | C09 | C10 | H7 | 179.5° | 180.0° |
C09 | C08 | C13 | H10 | 179.6° | 179.7° |
C10 | C11 | C12 | H8 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.0° | 0.3° |
C11 | C10 | C09 | H6 | 179.5° | 179.9° |
C10 | C11 | C12 | H9 | 180.0° | 180.0° |
C08 | C07 | N14 | C15 | 180.0° | 180.0° |
C07 | C08 | C13 | C12 | 179.8° | 179.7° |
C07 | C08 | C09 | H6 | 0.1° | 0.0° |
C07 | C08 | C13 | H10 | 0.2° | 0.0° |
N14 | C07 | C08 | C13 | 18.8° | 15.0° |
C07 | N14 | C15 | H11 | 179.9° | 180.0° |
C08 | C13 | C12 | C11 | 0.1° | 0.6° |
C08 | C13 | C12 | H10 | 180.0° | 179.7° |
C13 | C08 | C09 | H6 | 179.4° | 179.8° |
C08 | C13 | C12 | H9 | 179.9° | 179.7° |
N14 | C15 | C16 | H12 | 179.7° | 180.0° |
C11 | C12 | C13 | H9 | 180.0° | 179.7° |
C12 | C11 | C10 | H7 | 179.8° | 180.0° |
C11 | C12 | C13 | H10 | 179.9° | 179.7° |
C13 | C12 | C11 | H8 | 180.0° | 179.7° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H4 | C03 | C04 | H5 | 0.2° | 0.0° |
H6 | C09 | C10 | H7 | 0.5° | 0.0° |
H7 | C10 | C11 | H8 | 0.2° | 0.0° |
H8 | C11 | C12 | H9 | 0.0° | 0.0° |
H9 | C12 | C13 | H10 | 0.1° | 0.0° |
H11 | C15 | C16 | H12 | 0.3° | 0.1° |