FCU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F09 | C08 | sing | 1.40Å | 1.36Å | |
F11 | C08 | sing | 1.40Å | 1.36Å | |
C08 | F10 | sing | 1.40Å | 1.37Å | |
C08 | C07 | sing | 1.51Å | 1.51Å | |
C07 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
C12 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
O01 | C02 | doub | 1.22Å | 1.17Å | |
C03 | C02 | sing | 1.48Å | 1.52Å | |
C03 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
C02 | N13 | sing | 1.35Å | 1.44Å | |
C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
N13 | C14 | sing | 1.40Å | 1.49Å | |
N13 | C40 | sing | 1.47Å | 1.47Å | |
C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
C34 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
C34 | C33 | sing | 1.40Å | 1.40Å | Aromatic |
C40 | C20 | sing | 1.54Å | 1.49Å | |
C35 | C36 | sing | 1.39Å | 1.39Å | Aromatic |
C32 | N31 | doub | 1.31Å | 1.47Å | |
C32 | C33 | sing | 1.47Å | 1.53Å | |
N31 | C30 | sing | 1.35Å | 1.48Å | |
C33 | C38 | doub | 1.40Å | 1.40Å | Aromatic |
C15 | C20 | sing | 1.51Å | 1.54Å | |
C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | N29 | sing | 1.47Å | 1.48Å | |
C20 | C21 | sing | 1.51Å | 1.52Å | |
C36 | C37 | doub | 1.38Å | 1.40Å | Aromatic |
C30 | N29 | sing | 1.35Å | 1.47Å | |
C30 | O39 | doub | 1.22Å | 1.19Å | |
C38 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
O28 | C21 | doub | 1.21Å | 1.19Å | |
C21 | N22 | sing | 1.35Å | 1.45Å | |
N22 | C23 | sing | 1.39Å | 1.44Å | |
C23 | N24 | sing | 1.35Å | 1.35Å | Aromatic |
C23 | N27 | doub | 1.31Å | 1.35Å | Aromatic |
N24 | N25 | sing | 1.41Å | 1.36Å | Aromatic |
N27 | N26 | sing | 1.28Å | 1.36Å | Aromatic |
N25 | N26 | doub | 1.29Å | 1.35Å | Aromatic |
C04 | H1 | sing | 1.08Å | 1.08Å | |
C05 | H2 | sing | 1.08Å | 1.08Å | |
C06 | H3 | sing | 1.08Å | 1.08Å | |
C12 | H4 | sing | 1.08Å | 1.08Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C18 | H7 | sing | 1.08Å | 1.08Å | |
C19 | H8 | sing | 1.08Å | 1.08Å | |
N22 | H9 | sing | 0.97Å | 1.00Å | |
N24 | H10 | sing | 0.97Å | 1.00Å | |
N29 | H11 | sing | 0.97Å | 1.00Å | |
C32 | H12 | sing | 1.08Å | 1.08Å | |
C34 | H13 | sing | 1.08Å | 1.08Å | |
C35 | H14 | sing | 1.08Å | 1.08Å | |
C36 | H15 | sing | 1.08Å | 1.08Å | |
C37 | H16 | sing | 1.08Å | 1.08Å | |
C38 | H17 | sing | 1.08Å | 1.08Å | |
C40 | H18 | sing | 1.09Å | 1.10Å | |
C40 | H19 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F09 | C08 | F11 | 110.3° | 109.5° |
F09 | C08 | F10 | 110.4° | 109.5° |
F09 | C08 | C07 | 106.5° | 109.4° |
F11 | C08 | F10 | 110.4° | 109.5° |
F11 | C08 | C07 | 110.7° | 109.5° |
F10 | C08 | C07 | 108.4° | 109.5° |
C08 | C07 | C12 | 116.4° | 120.0° |
C08 | C07 | C06 | 122.8° | 119.9° |
C12 | C07 | C06 | 120.8° | 120.2° |
C07 | C12 | C03 | 118.5° | 119.8° |
C07 | C12 | H4 | 120.8° | 120.1° |
C07 | C06 | C05 | 120.2° | 120.3° |
C07 | C06 | H3 | 119.9° | 119.9° |
C12 | C03 | C02 | 117.4° | 120.1° |
C12 | C03 | C04 | 121.9° | 119.7° |
C03 | C12 | H4 | 120.8° | 120.1° |
C06 | C05 | C04 | 119.8° | 120.2° |
C06 | C05 | H2 | 120.1° | 119.9° |
C05 | C06 | H3 | 119.9° | 119.8° |
O01 | C02 | C03 | 121.5° | 120.0° |
O01 | C02 | N13 | 122.3° | 120.1° |
C02 | C03 | C04 | 120.8° | 120.1° |
C03 | C02 | N13 | 116.2° | 120.0° |
C03 | C04 | C05 | 118.9° | 119.8° |
C03 | C04 | H1 | 120.6° | 120.1° |
C02 | N13 | C14 | 127.0° | 124.9° |
C02 | N13 | C40 | 126.4° | 125.0° |
C05 | C04 | H1 | 120.6° | 120.1° |
C04 | C05 | H2 | 120.1° | 119.9° |
C14 | C19 | C18 | 118.7° | 120.3° |
C19 | C14 | N13 | 133.4° | 129.3° |
C19 | C14 | C15 | 121.6° | 119.0° |
C14 | C19 | H8 | 120.7° | 119.9° |
C19 | C18 | C17 | 120.4° | 120.2° |
C19 | C18 | H7 | 119.8° | 119.9° |
C18 | C19 | H8 | 120.7° | 119.8° |
C14 | N13 | C40 | 106.4° | 110.1° |
N13 | C14 | C15 | 104.8° | 111.6° |
N13 | C40 | C20 | 100.4° | 105.2° |
N13 | C40 | H18 | 111.7° | 110.3° |
N13 | C40 | H19 | 111.7° | 110.3° |
C14 | C15 | C20 | 108.8° | 108.5° |
C14 | C15 | C16 | 119.5° | 120.5° |
C18 | C17 | C16 | 120.5° | 119.8° |
C18 | C17 | H6 | 119.7° | 120.1° |
C17 | C18 | H7 | 119.8° | 119.9° |
C35 | C34 | C33 | 120.0° | 119.8° |
C34 | C35 | C36 | 120.6° | 120.2° |
C35 | C34 | H13 | 120.0° | 120.0° |
C34 | C35 | H14 | 119.7° | 120.0° |
C34 | C33 | C32 | 120.7° | 120.2° |
C34 | C33 | C38 | 119.4° | 119.7° |
C33 | C34 | H13 | 120.0° | 120.1° |
C40 | C20 | C15 | 102.8° | 104.6° |
C40 | C20 | N29 | 110.7° | 110.6° |
C40 | C20 | C21 | 107.9° | 110.3° |
C20 | C40 | H18 | 111.7° | 110.4° |
C20 | C40 | H19 | 111.7° | 110.2° |
C35 | C36 | C37 | 119.5° | 120.3° |
C36 | C35 | H14 | 119.7° | 119.9° |
C35 | C36 | H15 | 120.3° | 119.8° |
N31 | C32 | C33 | 117.2° | 120.0° |
C32 | N31 | C30 | 125.4° | 120.0° |
N31 | C32 | H12 | 121.4° | 120.0° |
C32 | C33 | C38 | 119.8° | 120.2° |
C33 | C32 | H12 | 121.4° | 120.0° |
N31 | C30 | N29 | 126.3° | 120.0° |
N31 | C30 | O39 | 120.3° | 120.0° |
C33 | C38 | C37 | 120.4° | 119.8° |
C33 | C38 | H17 | 119.8° | 120.1° |
C20 | C15 | C16 | 131.2° | 131.0° |
C15 | C20 | N29 | 123.8° | 110.4° |
C15 | C20 | C21 | 102.0° | 110.4° |
C15 | C16 | C17 | 119.1° | 120.2° |
C15 | C16 | H5 | 120.4° | 119.9° |
C17 | C16 | H5 | 120.5° | 119.9° |
C16 | C17 | H6 | 119.7° | 120.1° |
N29 | C20 | C21 | 108.5° | 110.4° |
C20 | N29 | C30 | 131.5° | 120.0° |
C20 | N29 | H11 | 114.3° | 120.0° |
C20 | C21 | O28 | 121.5° | 120.0° |
C20 | C21 | N22 | 114.8° | 120.0° |
C36 | C37 | C38 | 120.1° | 120.2° |
C37 | C36 | H15 | 120.3° | 119.8° |
C36 | C37 | H16 | 119.9° | 119.9° |
N29 | C30 | O39 | 113.4° | 120.0° |
C30 | N29 | H11 | 114.2° | 120.0° |
C38 | C37 | H16 | 120.0° | 119.9° |
C37 | C38 | H17 | 119.8° | 120.1° |
O28 | C21 | N22 | 123.7° | 120.0° |
C21 | N22 | C23 | 121.7° | 120.1° |
C21 | N22 | H9 | 119.1° | 119.9° |
N22 | C23 | N24 | 125.8° | 126.4° |
N22 | C23 | N27 | 124.4° | 126.4° |
C23 | N22 | H9 | 119.2° | 120.0° |
N24 | C23 | N27 | 109.8° | 107.2° |
C23 | N24 | N25 | 106.5° | 105.3° |
C23 | N24 | H10 | 126.8° | 127.4° |
C23 | N27 | N26 | 107.0° | 110.5° |
N24 | N25 | N26 | 108.7° | 106.8° |
N25 | N24 | H10 | 126.8° | 127.4° |
N27 | N26 | N25 | 108.1° | 110.3° |
H18 | C40 | H19 | 109.5° | 110.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F09 | C08 | F11 | F10 | 122.3° | 120.0° |
F09 | C08 | F11 | C07 | 117.7° | 120.0° |
F09 | C08 | F10 | C07 | 116.3° | 119.9° |
F09 | C08 | C07 | C12 | 31.0° | 30.0° |
F09 | C08 | C07 | C06 | 148.4° | 149.5° |
F11 | C08 | F10 | C07 | 121.4° | 120.1° |
F11 | C08 | C07 | C12 | 151.0° | 150.0° |
F11 | C08 | C07 | C06 | 28.5° | 29.5° |
F10 | C08 | C07 | C12 | 87.8° | 90.0° |
F10 | C08 | C07 | C06 | 92.8° | 90.6° |
C08 | C07 | C12 | C06 | 179.4° | 179.5° |
C08 | C07 | C12 | C03 | 179.1° | 180.0° |
C08 | C07 | C06 | C05 | 179.7° | 179.8° |
C08 | C07 | C06 | H3 | 0.3° | 0.3° |
C08 | C07 | C12 | H4 | 0.9° | 0.5° |
C07 | C12 | C03 | H4 | 180.0° | 179.5° |
C12 | C07 | C06 | C05 | 0.3° | 0.3° |
C07 | C12 | C03 | C02 | 179.7° | 179.8° |
C07 | C12 | C03 | C04 | 1.2° | 0.5° |
C12 | C07 | C06 | H3 | 179.7° | 179.8° |
C06 | C07 | C12 | C03 | 0.3° | 0.5° |
C07 | C06 | C05 | H3 | 180.0° | 179.9° |
C07 | C06 | C05 | C04 | 0.0° | 0.1° |
C07 | C06 | C05 | H2 | 180.0° | 180.0° |
C06 | C07 | C12 | H4 | 179.7° | 180.0° |
C12 | C03 | C02 | O01 | 66.1° | 9.4° |
C12 | C03 | C02 | C04 | 179.1° | 179.7° |
C12 | C03 | C02 | N13 | 111.4° | 170.3° |
C12 | C03 | C04 | C05 | 1.4° | 0.3° |
C12 | C03 | C04 | H1 | 178.6° | 179.8° |
C06 | C05 | C04 | C03 | 0.8° | 0.1° |
C06 | C05 | C04 | H2 | 180.0° | 179.9° |
C06 | C05 | C04 | H1 | 179.3° | 180.0° |
O01 | C02 | C03 | N13 | 177.5° | 179.7° |
O01 | C02 | C03 | C04 | 114.8° | 170.2° |
O01 | C02 | N13 | C14 | 5.4° | 6.1° |
O01 | C02 | N13 | C40 | 179.8° | 173.6° |
C02 | C03 | C04 | C05 | 179.5° | 180.0° |
C03 | C02 | N13 | C14 | 177.2° | 173.6° |
C03 | C02 | N13 | C40 | 2.3° | 6.7° |
C02 | C03 | C04 | H1 | 0.5° | 0.1° |
C02 | C03 | C12 | H4 | 0.3° | 0.3° |
C04 | C03 | C02 | N13 | 67.8° | 10.0° |
C03 | C04 | C05 | H1 | 180.0° | 179.9° |
C03 | C04 | C05 | H2 | 179.2° | 180.0° |
C04 | C03 | C12 | H4 | 178.9° | 180.0° |
C02 | N13 | C14 | C19 | 28.3° | 0.0° |
C02 | N13 | C14 | C40 | 175.7° | 179.7° |
C02 | N13 | C14 | C15 | 146.2° | 180.0° |
C02 | N13 | C40 | C20 | 134.9° | 179.9° |
C02 | N13 | C40 | H18 | 106.6° | 61.1° |
C02 | N13 | C40 | H19 | 16.3° | 61.1° |
C04 | C05 | C06 | H3 | 180.0° | 180.0° |
C14 | C19 | C18 | H8 | 180.0° | 180.0° |
C19 | C14 | N13 | C15 | 174.5° | 180.0° |
C19 | C14 | N13 | C40 | 156.0° | 179.8° |
C14 | C19 | C18 | C17 | 1.8° | 0.1° |
C19 | C14 | C15 | C20 | 179.2° | 180.0° |
C19 | C14 | C15 | C16 | 6.3° | 0.0° |
C14 | C19 | C18 | H7 | 178.2° | 180.0° |
C18 | C19 | C14 | N13 | 178.6° | 179.9° |
C18 | C19 | C14 | C15 | 4.7° | 0.1° |
C19 | C18 | C17 | H7 | 180.0° | 180.0° |
C19 | C18 | C17 | C16 | 0.4° | 0.0° |
C19 | C18 | C17 | H6 | 179.6° | 180.0° |
C14 | N13 | C40 | C20 | 40.9° | 0.3° |
N13 | C14 | C15 | C20 | 5.5° | 0.0° |
N13 | C14 | C15 | C16 | 178.4° | 180.0° |
N13 | C14 | C19 | H8 | 1.4° | 0.0° |
C14 | N13 | C40 | H18 | 77.7° | 118.7° |
C14 | N13 | C40 | H19 | 159.4° | 119.1° |
C40 | N13 | C14 | C15 | 29.4° | 0.2° |
N13 | C40 | C20 | H18 | 118.5° | 118.9° |
N13 | C40 | C20 | H19 | 118.5° | 118.9° |
N13 | C40 | C20 | C15 | 35.7° | 0.3° |
N13 | C40 | C20 | N29 | 98.4° | 118.5° |
N13 | C40 | C20 | C21 | 143.0° | 119.1° |
N13 | C40 | H18 | H19 | 124.2° | 122.2° |
C14 | C15 | C20 | C40 | 19.4° | 0.2° |
C14 | C15 | C20 | C16 | 171.8° | 180.0° |
C14 | C15 | C16 | C17 | 4.8° | 0.0° |
C14 | C15 | C20 | N29 | 106.5° | 118.8° |
C14 | C15 | C20 | C21 | 131.2° | 118.9° |
C14 | C15 | C16 | H5 | 175.3° | 180.0° |
C15 | C14 | C19 | H8 | 175.3° | 180.0° |
C18 | C17 | C16 | C15 | 1.9° | 0.0° |
C18 | C17 | C16 | H6 | 180.0° | 180.0° |
C18 | C17 | C16 | H5 | 178.1° | 180.0° |
C17 | C18 | C19 | H8 | 178.2° | 180.0° |
C35 | C34 | C33 | H13 | 180.0° | 180.0° |
C34 | C35 | C36 | H14 | 180.0° | 179.9° |
C35 | C34 | C33 | C32 | 179.5° | 180.0° |
C35 | C34 | C33 | C38 | 0.4° | 0.2° |
C34 | C35 | C36 | C37 | 0.1° | 0.0° |
C34 | C35 | C36 | H15 | 179.9° | 180.0° |
C33 | C34 | C35 | C36 | 0.2° | 0.0° |
C34 | C33 | C32 | N31 | 66.3° | 174.3° |
C34 | C33 | C32 | C38 | 179.9° | 179.8° |
C34 | C33 | C38 | C37 | 0.1° | 0.5° |
C34 | C33 | C32 | H12 | 113.7° | 5.7° |
C33 | C34 | C35 | H14 | 179.8° | 180.0° |
C34 | C33 | C38 | H17 | 179.9° | 179.7° |
C40 | C20 | C15 | N29 | 126.0° | 119.0° |
C40 | C20 | C15 | C21 | 111.8° | 118.7° |
C40 | C20 | C15 | C16 | 152.3° | 179.8° |
C40 | C20 | N29 | C21 | 118.3° | 122.4° |
C40 | C20 | N29 | C30 | 97.9° | 161.7° |
C40 | C20 | C21 | O28 | 20.5° | 29.0° |
C40 | C20 | C21 | N22 | 161.9° | 151.0° |
C40 | C20 | N29 | H11 | 82.1° | 18.3° |
C20 | C40 | H18 | H19 | 124.2° | 122.0° |
C35 | C36 | C37 | H15 | 180.0° | 180.0° |
C35 | C36 | C37 | C38 | 0.3° | 0.2° |
C36 | C35 | C34 | H13 | 179.8° | 180.0° |
C35 | C36 | C37 | H16 | 179.7° | 180.0° |
N31 | C32 | C33 | H12 | 180.0° | 180.0° |
N31 | C32 | C33 | C38 | 113.6° | 5.5° |
C32 | N31 | C30 | N29 | 179.6° | 170.4° |
C32 | N31 | C30 | O39 | 0.9° | 9.6° |
C33 | C32 | N31 | C30 | 14.1° | 34.6° |
C32 | C33 | C38 | C37 | 179.7° | 179.8° |
C32 | C33 | C34 | H13 | 0.5° | 0.0° |
C32 | C33 | C38 | H17 | 0.3° | 0.0° |
N31 | C30 | N29 | C20 | 0.5° | 171.3° |
N31 | C30 | N29 | O39 | 178.8° | 180.0° |
N31 | C30 | N29 | H11 | 179.5° | 8.7° |
C30 | N31 | C32 | H12 | 165.9° | 145.4° |
C33 | C38 | C37 | C36 | 0.2° | 0.5° |
C33 | C38 | C37 | H17 | 180.0° | 179.8° |
C38 | C33 | C32 | H12 | 66.4° | 174.5° |
C38 | C33 | C34 | H13 | 179.6° | 179.8° |
C33 | C38 | C37 | H16 | 179.8° | 179.7° |
C20 | C15 | C16 | C17 | 175.8° | 179.9° |
C15 | C20 | N29 | C21 | 119.2° | 122.4° |
C15 | C20 | N29 | C30 | 24.6° | 46.4° |
C15 | C20 | C21 | O28 | 87.5° | 86.1° |
C15 | C20 | C21 | N22 | 90.2° | 93.9° |
C20 | C15 | C16 | H5 | 4.2° | 0.0° |
C15 | C20 | N29 | H11 | 155.4° | 133.6° |
C15 | C20 | C40 | H18 | 82.9° | 118.6° |
C15 | C20 | C40 | H19 | 154.2° | 119.2° |
C15 | C16 | C17 | H5 | 180.0° | 179.9° |
C16 | C15 | C20 | N29 | 81.7° | 61.3° |
C16 | C15 | C20 | C21 | 40.5° | 61.1° |
C15 | C16 | C17 | H6 | 178.1° | 180.0° |
C16 | C17 | C18 | H7 | 179.5° | 180.0° |
C20 | N29 | C30 | H11 | 180.0° | 180.0° |
C20 | N29 | C30 | O39 | 179.3° | 8.7° |
N29 | C20 | C21 | O28 | 140.4° | 151.5° |
N29 | C20 | C21 | N22 | 41.9° | 28.5° |
N29 | C20 | C40 | H18 | 143.1° | 122.5° |
N29 | C20 | C40 | H19 | 20.2° | 0.3° |
C21 | C20 | N29 | C30 | 143.8° | 75.9° |
C20 | C21 | O28 | N22 | 177.4° | 180.0° |
C20 | C21 | N22 | C23 | 178.7° | 176.9° |
C20 | C21 | N22 | H9 | 1.3° | 3.1° |
C21 | C20 | N29 | H11 | 36.2° | 104.1° |
C21 | C20 | C40 | H18 | 24.5° | 0.1° |
C21 | C20 | C40 | H19 | 98.5° | 122.0° |
C36 | C37 | C38 | H16 | 180.0° | 179.8° |
C37 | C36 | C35 | H14 | 179.9° | 180.0° |
C36 | C37 | C38 | H17 | 179.8° | 179.7° |
O39 | C30 | N29 | H11 | 0.7° | 171.3° |
C38 | C37 | C36 | H15 | 179.7° | 179.7° |
O28 | C21 | N22 | C23 | 1.1° | 3.1° |
O28 | C21 | N22 | H9 | 178.9° | 176.9° |
C21 | N22 | C23 | H9 | 180.0° | 180.0° |
C21 | N22 | C23 | N24 | 46.5° | 0.0° |
C21 | N22 | C23 | N27 | 135.2° | 179.7° |
N22 | C23 | N24 | N27 | 178.5° | 179.8° |
N22 | C23 | N24 | N25 | 178.6° | 180.0° |
N22 | C23 | N27 | N26 | 178.5° | 179.9° |
N22 | C23 | N24 | H10 | 1.5° | 0.0° |
C23 | N24 | N25 | H10 | 180.0° | 180.0° |
N24 | C23 | N27 | N26 | 0.0° | 0.4° |
C23 | N24 | N25 | N26 | 0.1° | 0.0° |
N24 | C23 | N22 | H9 | 133.6° | 180.0° |
N27 | C23 | N24 | N25 | 0.0° | 0.2° |
C23 | N27 | N26 | N25 | 0.0° | 0.4° |
N27 | C23 | N22 | H9 | 44.7° | 0.3° |
N27 | C23 | N24 | H10 | 180.0° | 179.8° |
N24 | N25 | N26 | N27 | 0.1° | 0.2° |
N26 | N25 | N24 | H10 | 179.9° | 180.0° |
H1 | C04 | C05 | H2 | 0.8° | 0.1° |
H2 | C05 | C06 | H3 | 0.0° | 0.1° |
H5 | C16 | C17 | H6 | 1.9° | 0.0° |
H6 | C17 | C18 | H7 | 0.5° | 0.0° |
H7 | C18 | C19 | H8 | 1.8° | 0.0° |
H13 | C34 | C35 | H14 | 0.2° | 0.0° |
H14 | C35 | C36 | H15 | 0.1° | 0.1° |
H15 | C36 | C37 | H16 | 0.3° | 0.1° |
H16 | C37 | C38 | H17 | 0.2° | 0.1° |