GFJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
C01 | C05 | sing | 1.36Å | 1.39Å | Aromatic |
F21 | C05 | sing | 1.35Å | 1.35Å | |
C02 | C19 | sing | 1.36Å | 1.36Å | Aromatic |
C05 | C04 | doub | 1.41Å | 1.40Å | Aromatic |
C19 | F20 | sing | 1.35Å | 1.33Å | |
C19 | C03 | doub | 1.40Å | 1.41Å | Aromatic |
C04 | C03 | sing | 1.42Å | 1.38Å | Aromatic |
C04 | N09 | sing | 1.34Å | 1.33Å | Aromatic |
C22 | C11 | sing | 1.51Å | 1.48Å | |
C03 | C06 | sing | 1.41Å | 1.43Å | Aromatic |
N09 | C08 | doub | 1.31Å | 1.34Å | Aromatic |
C11 | N12 | doub | 1.30Å | 1.31Å | Aromatic |
C11 | N10 | sing | 1.36Å | 1.40Å | Aromatic |
C08 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
C06 | N10 | sing | 1.39Å | 1.39Å | |
C06 | C07 | doub | 1.39Å | 1.37Å | Aromatic |
N12 | C13 | sing | 1.35Å | 1.38Å | Aromatic |
N10 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
C13 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
C13 | C15 | sing | 1.41Å | 1.38Å | Aromatic |
C14 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
N25 | C26 | sing | 1.36Å | 1.34Å | Aromatic |
N25 | C24 | sing | 1.37Å | 1.36Å | Aromatic |
C26 | N27 | doub | 1.31Å | 1.29Å | Aromatic |
C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C15 | C24 | sing | 1.48Å | 1.44Å | |
C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
C24 | N28 | doub | 1.32Å | 1.32Å | Aromatic |
N27 | N28 | sing | 1.29Å | 1.37Å | Aromatic |
C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
C17 | C23 | sing | 1.48Å | 1.44Å | |
F34 | C29 | sing | 1.35Å | 1.33Å | |
C23 | C29 | doub | 1.40Å | 1.36Å | Aromatic |
C23 | C33 | sing | 1.40Å | 1.38Å | Aromatic |
C29 | C30 | sing | 1.39Å | 1.37Å | Aromatic |
C33 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
C30 | N35 | sing | 1.39Å | 1.39Å | |
C30 | N31 | doub | 1.32Å | 1.35Å | Aromatic |
C32 | N31 | sing | 1.32Å | 1.36Å | Aromatic |
C22 | H1 | sing | 1.09Å | 1.10Å | |
C22 | H2 | sing | 1.09Å | 1.10Å | |
C22 | H3 | sing | 1.09Å | 1.10Å | |
C26 | H4 | sing | 1.08Å | 1.08Å | |
C01 | H5 | sing | 1.08Å | 1.08Å | |
C02 | H6 | sing | 1.08Å | 1.08Å | |
C07 | H7 | sing | 1.08Å | 1.08Å | |
C08 | H8 | sing | 1.08Å | 1.08Å | |
C16 | H9 | sing | 1.08Å | 1.08Å | |
C18 | H10 | sing | 1.08Å | 1.08Å | |
N25 | H11 | sing | 0.97Å | 1.00Å | |
C32 | H12 | sing | 1.08Å | 1.08Å | |
C33 | H13 | sing | 1.08Å | 1.08Å | |
N35 | H14 | sing | 0.97Å | 1.00Å | |
N35 | H15 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | C05 | 120.1° | 121.0° |
C01 | C02 | C19 | 117.5° | 120.8° |
C02 | C01 | H5 | 120.0° | 119.5° |
C01 | C02 | H6 | 121.3° | 119.6° |
C01 | C05 | F21 | 115.0° | 120.1° |
C01 | C05 | C04 | 122.0° | 119.8° |
C05 | C01 | H5 | 119.9° | 119.5° |
F21 | C05 | C04 | 123.0° | 120.1° |
C02 | C19 | F20 | 115.2° | 120.2° |
C02 | C19 | C03 | 124.3° | 119.6° |
C19 | C02 | H6 | 121.2° | 119.6° |
C05 | C04 | C03 | 118.8° | 119.0° |
C05 | C04 | N09 | 121.6° | 121.0° |
F20 | C19 | C03 | 120.5° | 120.2° |
C19 | C03 | C04 | 117.3° | 119.7° |
C19 | C03 | C06 | 125.8° | 121.3° |
C03 | C04 | N09 | 119.6° | 120.0° |
C04 | C03 | C06 | 116.9° | 119.0° |
C04 | N09 | C08 | 120.5° | 121.6° |
C22 | C11 | N12 | 124.5° | 125.0° |
C22 | C11 | N10 | 126.1° | 125.0° |
C11 | C22 | H1 | 109.5° | 109.5° |
C11 | C22 | H2 | 109.4° | 109.5° |
C11 | C22 | H3 | 109.5° | 109.5° |
C03 | C06 | N10 | 116.5° | 121.1° |
C03 | C06 | C07 | 123.9° | 117.9° |
N09 | C08 | C07 | 126.5° | 121.9° |
N09 | C08 | H8 | 116.8° | 119.0° |
N12 | C11 | N10 | 109.3° | 110.0° |
C11 | N12 | C13 | 105.7° | 109.8° |
C11 | N10 | C06 | 124.6° | 126.4° |
C11 | N10 | C14 | 109.8° | 107.2° |
C08 | C07 | C06 | 112.7° | 119.7° |
C08 | C07 | H7 | 123.7° | 120.2° |
C07 | C08 | H8 | 116.8° | 119.1° |
N10 | C06 | C07 | 119.6° | 121.0° |
C06 | N10 | C14 | 125.3° | 126.5° |
C06 | C07 | H7 | 123.6° | 120.1° |
N12 | C13 | C14 | 112.4° | 107.0° |
N12 | C13 | C15 | 129.3° | 133.4° |
N10 | C14 | C13 | 102.8° | 106.0° |
N10 | C14 | C18 | 131.7° | 133.8° |
C14 | C13 | C15 | 118.2° | 119.6° |
C13 | C14 | C18 | 125.5° | 120.2° |
C13 | C15 | C24 | 120.9° | 120.2° |
C13 | C15 | C16 | 118.2° | 119.6° |
C14 | C18 | C17 | 115.4° | 120.1° |
C14 | C18 | H10 | 122.3° | 120.0° |
C26 | N25 | C24 | 105.3° | 105.8° |
N25 | C26 | N27 | 110.8° | 107.5° |
N25 | C26 | H4 | 124.6° | 126.2° |
C26 | N25 | H11 | 127.3° | 127.1° |
N25 | C24 | C15 | 124.6° | 126.6° |
N25 | C24 | N28 | 109.0° | 106.9° |
C24 | N25 | H11 | 127.4° | 127.1° |
C26 | N27 | N28 | 107.7° | 110.1° |
N27 | C26 | H4 | 124.6° | 126.3° |
C18 | C17 | C16 | 119.4° | 120.3° |
C18 | C17 | C23 | 122.1° | 119.9° |
C17 | C18 | H10 | 122.3° | 119.9° |
C24 | C15 | C16 | 120.7° | 120.2° |
C15 | C24 | N28 | 126.2° | 126.5° |
C15 | C16 | C17 | 123.1° | 120.2° |
C15 | C16 | H9 | 118.5° | 119.9° |
C24 | N28 | N27 | 107.2° | 109.7° |
C16 | C17 | C23 | 118.3° | 119.8° |
C17 | C16 | H9 | 118.4° | 119.9° |
C17 | C23 | C29 | 120.8° | 120.9° |
C17 | C23 | C33 | 121.0° | 120.9° |
F34 | C29 | C23 | 120.4° | 120.5° |
F34 | C29 | C30 | 117.1° | 120.6° |
C29 | C23 | C33 | 118.1° | 118.2° |
C23 | C29 | C30 | 122.5° | 118.9° |
C23 | C33 | C32 | 117.6° | 119.2° |
C23 | C33 | H13 | 121.2° | 120.4° |
C29 | C30 | N35 | 116.8° | 119.6° |
C29 | C30 | N31 | 120.3° | 120.7° |
C33 | C32 | N31 | 123.9° | 121.0° |
C33 | C32 | H12 | 118.0° | 119.5° |
C32 | C33 | H13 | 121.2° | 120.4° |
N35 | C30 | N31 | 122.8° | 119.7° |
C30 | N35 | H14 | 109.5° | 120.0° |
C30 | N35 | H15 | 109.5° | 120.0° |
C30 | N31 | C32 | 117.5° | 121.9° |
N31 | C32 | H12 | 118.1° | 119.5° |
H1 | C22 | H2 | 109.5° | 109.4° |
H1 | C22 | H3 | 109.4° | 109.5° |
H2 | C22 | H3 | 109.5° | 109.5° |
H14 | N35 | H15 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | C05 | H5 | 180.0° | 179.7° |
C02 | C01 | C05 | F21 | 178.4° | 180.0° |
C01 | C02 | C19 | H6 | 180.0° | 180.0° |
C02 | C01 | C05 | C04 | 0.3° | 0.0° |
C01 | C02 | C19 | F20 | 177.8° | 180.0° |
C01 | C02 | C19 | C03 | 0.9° | 0.0° |
C01 | C05 | F21 | C04 | 178.7° | 180.0° |
C05 | C01 | C02 | C19 | 0.4° | 0.0° |
C01 | C05 | C04 | C03 | 0.5° | 0.0° |
C01 | C05 | C04 | N09 | 179.9° | 180.0° |
C05 | C01 | C02 | H6 | 179.6° | 180.0° |
F21 | C05 | C04 | C03 | 178.1° | 180.0° |
F21 | C05 | C04 | N09 | 1.6° | 0.0° |
F21 | C05 | C01 | H5 | 1.6° | 0.2° |
C02 | C19 | F20 | C03 | 178.7° | 180.0° |
C02 | C19 | C03 | C04 | 0.6° | 0.0° |
C02 | C19 | C03 | C06 | 179.8° | 180.0° |
C19 | C02 | C01 | H5 | 179.6° | 179.7° |
C05 | C04 | C03 | C19 | 0.1° | 0.0° |
C05 | C04 | C03 | N09 | 179.6° | 180.0° |
C05 | C04 | C03 | C06 | 179.2° | 180.0° |
C05 | C04 | N09 | C08 | 179.5° | 180.0° |
C04 | C05 | C01 | H5 | 179.7° | 179.7° |
F20 | C19 | C03 | C04 | 177.9° | 179.9° |
F20 | C19 | C03 | C06 | 1.2° | 0.0° |
F20 | C19 | C02 | H6 | 2.2° | 0.0° |
C19 | C03 | C04 | C06 | 179.3° | 180.0° |
C19 | C03 | C04 | N09 | 179.7° | 180.0° |
C19 | C03 | C06 | N10 | 2.6° | 0.0° |
C19 | C03 | C06 | C07 | 179.4° | 180.0° |
C03 | C19 | C02 | H6 | 179.1° | 180.0° |
C03 | C04 | N09 | C08 | 0.1° | 0.0° |
C04 | C03 | C06 | N10 | 178.2° | 179.9° |
C04 | C03 | C06 | C07 | 0.2° | 0.0° |
N09 | C04 | C03 | C06 | 0.5° | 0.0° |
C04 | N09 | C08 | C07 | 0.5° | 0.1° |
C04 | N09 | C08 | H8 | 179.5° | 180.0° |
C22 | C11 | N12 | N10 | 178.0° | 180.0° |
C22 | C11 | N10 | C06 | 6.8° | 0.0° |
C22 | C11 | N12 | C13 | 179.3° | 180.0° |
C22 | C11 | N10 | C14 | 179.5° | 180.0° |
C11 | C22 | H1 | H2 | 120.0° | 120.0° |
C11 | C22 | H1 | H3 | 120.0° | 120.1° |
C11 | C22 | H2 | H3 | 120.0° | 120.0° |
C03 | C06 | N10 | C11 | 78.0° | 90.0° |
C03 | C06 | C07 | C08 | 0.3° | 0.0° |
C03 | C06 | N10 | C07 | 178.1° | 179.9° |
C03 | C06 | N10 | C14 | 94.6° | 90.0° |
C03 | C06 | C07 | H7 | 179.7° | 180.0° |
N09 | C08 | C07 | H8 | 180.0° | 179.9° |
N09 | C08 | C07 | C06 | 0.7° | 0.1° |
N09 | C08 | C07 | H7 | 179.3° | 180.0° |
N12 | C11 | N10 | C06 | 175.2° | 180.0° |
N12 | C11 | N10 | C14 | 1.6° | 0.0° |
C11 | N12 | C13 | C14 | 0.7° | 0.0° |
C11 | N12 | C13 | C15 | 178.0° | 180.0° |
N12 | C11 | C22 | H1 | 0.0° | 90.0° |
N12 | C11 | C22 | H2 | 120.0° | 150.1° |
N12 | C11 | C22 | H3 | 120.0° | 30.0° |
C11 | N10 | C06 | C14 | 172.6° | 180.0° |
C11 | N10 | C06 | C07 | 100.0° | 90.1° |
N10 | C11 | N12 | C13 | 1.3° | 0.0° |
C11 | N10 | C14 | C13 | 1.1° | 0.0° |
C11 | N10 | C14 | C18 | 178.0° | 180.0° |
N10 | C11 | C22 | H1 | 177.7° | 90.0° |
N10 | C11 | C22 | H2 | 62.3° | 30.0° |
N10 | C11 | C22 | H3 | 57.7° | 150.0° |
C08 | C07 | C06 | N10 | 177.6° | 180.0° |
C08 | C07 | C06 | H7 | 180.0° | 179.9° |
C06 | N10 | C14 | C13 | 174.6° | 180.0° |
C06 | N10 | C14 | C18 | 4.4° | 0.0° |
N10 | C06 | C07 | H7 | 2.4° | 0.1° |
C07 | C06 | N10 | C14 | 87.3° | 90.0° |
C06 | C07 | C08 | H8 | 179.3° | 180.0° |
N12 | C13 | C14 | N10 | 0.3° | 0.0° |
N12 | C13 | C14 | C15 | 177.7° | 180.0° |
N12 | C13 | C14 | C18 | 178.8° | 180.0° |
N12 | C13 | C15 | C24 | 2.6° | 0.0° |
N12 | C13 | C15 | C16 | 179.0° | 180.0° |
N10 | C14 | C13 | C18 | 179.1° | 180.0° |
N10 | C14 | C13 | C15 | 177.4° | 180.0° |
N10 | C14 | C18 | C17 | 178.5° | 179.9° |
N10 | C14 | C18 | H10 | 1.5° | 0.1° |
C13 | C14 | C18 | C17 | 2.7° | 0.1° |
C14 | C13 | C15 | C24 | 179.8° | 179.9° |
C14 | C13 | C15 | C16 | 3.8° | 0.0° |
C13 | C14 | C18 | H10 | 177.3° | 179.9° |
C15 | C13 | C14 | C18 | 3.5° | 0.0° |
C13 | C15 | C24 | N25 | 0.1° | 179.7° |
C13 | C15 | C24 | C16 | 176.3° | 180.0° |
C13 | C15 | C24 | N28 | 173.9° | 0.0° |
C13 | C15 | C16 | C17 | 3.8° | 0.0° |
C13 | C15 | C16 | H9 | 176.2° | 180.0° |
C14 | C18 | C17 | H10 | 180.0° | 179.9° |
C14 | C18 | C17 | C16 | 2.4° | 0.1° |
C14 | C18 | C17 | C23 | 177.8° | 179.9° |
C26 | N25 | C24 | H11 | 180.0° | 179.9° |
N25 | C26 | N27 | H4 | 180.0° | 180.0° |
C26 | N25 | C24 | C15 | 174.3° | 180.0° |
C26 | N25 | C24 | N28 | 0.4° | 0.3° |
N25 | C26 | N27 | N28 | 1.5° | 0.0° |
C24 | N25 | C26 | N27 | 0.7° | 0.2° |
N25 | C24 | C15 | N28 | 173.9° | 179.7° |
N25 | C24 | C15 | C16 | 176.2° | 0.3° |
N25 | C24 | N28 | N27 | 1.3° | 0.3° |
C24 | N25 | C26 | H4 | 179.3° | 179.9° |
C26 | N27 | N28 | C24 | 1.7° | 0.2° |
N27 | C26 | N25 | H11 | 179.3° | 179.8° |
C18 | C17 | C16 | C15 | 3.1° | 0.1° |
C18 | C17 | C16 | C23 | 175.6° | 179.9° |
C18 | C17 | C23 | C29 | 27.0° | 130.0° |
C18 | C17 | C23 | C33 | 151.8° | 50.2° |
C18 | C17 | C16 | H9 | 176.9° | 179.9° |
C15 | C24 | N28 | N27 | 173.4° | 180.0° |
C24 | C15 | C16 | C17 | 179.8° | 180.0° |
C24 | C15 | C16 | H9 | 0.2° | 0.0° |
C15 | C24 | N25 | H11 | 5.7° | 0.0° |
C16 | C15 | C24 | N28 | 2.4° | 180.0° |
C15 | C16 | C17 | H9 | 180.0° | 180.0° |
C15 | C16 | C17 | C23 | 178.7° | 180.0° |
N28 | C24 | N25 | H11 | 179.6° | 179.7° |
N28 | N27 | C26 | H4 | 178.5° | 180.0° |
C16 | C17 | C23 | C29 | 157.5° | 50.1° |
C16 | C17 | C23 | C33 | 23.7° | 129.7° |
C16 | C17 | C18 | H10 | 177.6° | 180.0° |
C17 | C23 | C29 | F34 | 3.3° | 0.0° |
C17 | C23 | C29 | C33 | 178.8° | 179.8° |
C17 | C23 | C29 | C30 | 177.0° | 180.0° |
C17 | C23 | C33 | C32 | 177.9° | 179.7° |
C23 | C17 | C16 | H9 | 1.3° | 0.0° |
C23 | C17 | C18 | H10 | 2.2° | 0.1° |
C17 | C23 | C33 | H13 | 2.1° | 0.0° |
F34 | C29 | C23 | C30 | 179.7° | 180.0° |
F34 | C29 | C23 | C33 | 177.9° | 179.8° |
F34 | C29 | C30 | N35 | 0.8° | 0.1° |
F34 | C29 | C30 | N31 | 178.5° | 180.0° |
C29 | C23 | C33 | C32 | 0.9° | 0.5° |
C23 | C29 | C30 | N35 | 179.5° | 180.0° |
C23 | C29 | C30 | N31 | 1.2° | 0.0° |
C29 | C23 | C33 | H13 | 179.1° | 179.8° |
C33 | C23 | C29 | C30 | 1.8° | 0.2° |
C23 | C33 | C32 | H13 | 180.0° | 179.7° |
C23 | C33 | C32 | N31 | 0.6° | 0.5° |
C23 | C33 | C32 | H12 | 179.4° | 179.7° |
C29 | C30 | N35 | N31 | 179.3° | 180.0° |
C29 | C30 | N31 | C32 | 0.3° | 0.0° |
C29 | C30 | N35 | H14 | 179.3° | 0.0° |
C29 | C30 | N35 | H15 | 59.3° | 180.0° |
C33 | C32 | N31 | C30 | 1.2° | 0.3° |
C33 | C32 | N31 | H12 | 180.0° | 179.7° |
N35 | C30 | N31 | C32 | 179.0° | 180.0° |
C30 | N35 | H14 | H15 | 120.0° | 180.0° |
C30 | N31 | C32 | H12 | 178.8° | 180.0° |
N31 | C30 | N35 | H14 | 0.0° | 180.0° |
N31 | C30 | N35 | H15 | 120.0° | 0.0° |
N31 | C32 | C33 | H13 | 179.4° | 179.7° |
H1 | C22 | H2 | H3 | 120.0° | 120.0° |
H4 | C26 | N25 | H11 | 0.7° | 0.2° |
H5 | C01 | C02 | H6 | 0.4° | 0.3° |
H7 | C07 | C08 | H8 | 0.7° | 0.1° |
H12 | C32 | C33 | H13 | 0.6° | 0.0° |