# data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level FK5 . 'ASCOMYCIN ' non-polymer 126 57 . # data_comp_FK5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FK5 O9 O O 0.000 FK5 C22 C C 0.000 FK5 C23 C CH2 0.000 FK5 H231 H HCH2 0.000 FK5 H232 H HCH2 0.000 FK5 C24 C CH1 0.000 FK5 H24 H HCH1 0.000 FK5 O10 O OH1 0.000 FK5 HO10 H HOH1 0.000 FK5 C25 C CH1 0.000 FK5 H25 H HCH1 0.000 FK5 C41 C CH3 0.000 FK5 H413 H HCH3 0.000 FK5 H412 H HCH3 0.000 FK5 H411 H HCH3 0.000 FK5 C26 C CH1 0.000 FK5 H26 H HCH1 0.000 FK5 C27 C C 0.000 FK5 C42 C CH3 0.000 FK5 H423 H HCH3 0.000 FK5 H422 H HCH3 0.000 FK5 H421 H HCH3 0.000 FK5 C28 C C1 0.000 FK5 H28 H HC1 0.000 FK5 C29 C CH1 0.000 FK5 H29 H HCH1 0.000 FK5 C30 C CH2 0.000 FK5 H301 H HCH2 0.000 FK5 H302 H HCH2 0.000 FK5 C31 C CH1 0.000 FK5 H31? H HCH1 0.000 FK5 O11 O O2 0.000 FK5 C45 C CH3 0.000 FK5 H453 H HCH3 0.000 FK5 H452 H HCH3 0.000 FK5 H451 H HCH3 0.000 FK5 C32 C CH1 0.000 FK5 H32? H HCH1 0.000 FK5 O12 O OH1 0.000 FK5 HO12 H HOH1 0.000 FK5 C33 C CH2 0.000 FK5 H331 H HCH2 0.000 FK5 H332 H HCH2 0.000 FK5 C34 C CH2 0.000 FK5 H342 H HCH2 0.000 FK5 H341 H HCH2 0.000 FK5 O1 O O2 0.000 FK5 C1 C C 0.000 FK5 O2 O O 0.000 FK5 C21 C CH1 0.000 FK5 H21 H HCH1 0.000 FK5 C38 C CH2 0.000 FK5 H381 H HCH2 0.000 FK5 H382 H HCH2 0.000 FK5 C39 C C1 0.000 FK5 H39 H HC1 0.000 FK5 C40 C C2 0.000 FK5 H402 H HC2 0.000 FK5 H401 H HC2 0.000 FK5 C20 C C1 0.000 FK5 H20 H HC1 0.000 FK5 C19 C C 0.000 FK5 C37 C CH3 0.000 FK5 H373 H HCH3 0.000 FK5 H372 H HCH3 0.000 FK5 H371 H HCH3 0.000 FK5 C18 C CH2 0.000 FK5 H181 H HCH2 0.000 FK5 H182 H HCH2 0.000 FK5 C17 C CH1 0.000 FK5 H17 H HCH1 0.000 FK5 C36 C CH3 0.000 FK5 H363 H HCH3 0.000 FK5 H362 H HCH3 0.000 FK5 H361 H HCH3 0.000 FK5 C16 C CH2 0.000 FK5 H161 H HCH2 0.000 FK5 H162 H HCH2 0.000 FK5 C15 C CH1 0.000 FK5 H15 H HCH1 0.000 FK5 O8 O O2 0.000 FK5 C44 C CH3 0.000 FK5 H443 H HCH3 0.000 FK5 H442 H HCH3 0.000 FK5 H441 H HCH3 0.000 FK5 C14 C CH1 0.000 FK5 H14 H HCH1 0.000 FK5 O5 O O2 0.000 FK5 C13 C CH1 0.000 FK5 H13 H HCH1 0.000 FK5 O7 O O2 0.000 FK5 C43 C CH3 0.000 FK5 H433 H HCH3 0.000 FK5 H432 H HCH3 0.000 FK5 H431 H HCH3 0.000 FK5 C12 C CH2 0.000 FK5 H121 H HCH2 0.000 FK5 H122 H HCH2 0.000 FK5 C11 C CH1 0.000 FK5 H11 H HCH1 0.000 FK5 C35 C CH3 0.000 FK5 H353 H HCH3 0.000 FK5 H352 H HCH3 0.000 FK5 H351 H HCH3 0.000 FK5 C10 C CT 0.000 FK5 O6 O OH1 0.000 FK5 HO6 H HOH1 0.000 FK5 C9 C C 0.000 FK5 O4 O O 0.000 FK5 C8 C C 0.000 FK5 O3 O O 0.000 FK5 N7 N NT 0.000 FK5 C6 C CH2 0.000 FK5 H61 H HCH2 0.000 FK5 H62 H HCH2 0.000 FK5 C5 C CH2 0.000 FK5 H51 H HCH2 0.000 FK5 H52 H HCH2 0.000 FK5 C4 C CH2 0.000 FK5 H41 H HCH2 0.000 FK5 H42 H HCH2 0.000 FK5 C3 C CH2 0.000 FK5 H31 H HCH2 0.000 FK5 H32 H HCH2 0.000 FK5 C2 C CH1 0.000 FK5 H2 H HCH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FK5 O9 n/a C22 START FK5 C22 O9 C21 . FK5 C23 C22 C24 . FK5 H231 C23 . . FK5 H232 C23 . . FK5 C24 C23 C25 . FK5 H24 C24 . . FK5 O10 C24 HO10 . FK5 HO10 O10 . . FK5 C25 C24 C26 . FK5 H25 C25 . . FK5 C41 C25 H411 . FK5 H413 C41 . . FK5 H412 C41 . . FK5 H411 C41 . . FK5 C26 C25 O1 . FK5 H26 C26 . . FK5 C27 C26 C28 . FK5 C42 C27 H421 . FK5 H423 C42 . . FK5 H422 C42 . . FK5 H421 C42 . . FK5 C28 C27 C29 . FK5 H28 C28 . . FK5 C29 C28 C30 . FK5 H29 C29 . . FK5 C30 C29 C31 . FK5 H301 C30 . . FK5 H302 C30 . . FK5 C31 C30 C32 . FK5 H31? C31 . . FK5 O11 C31 C45 . FK5 C45 O11 H451 . FK5 H453 C45 . . FK5 H452 C45 . . FK5 H451 C45 . . FK5 C32 C31 C33 . FK5 H32? C32 . . FK5 O12 C32 HO12 . FK5 HO12 O12 . . FK5 C33 C32 C34 . FK5 H331 C33 . . FK5 H332 C33 . . FK5 C34 C33 H341 . FK5 H342 C34 . . FK5 H341 C34 . . FK5 O1 C26 C1 . FK5 C1 O1 O2 . FK5 O2 C1 . . FK5 C21 C22 C20 . FK5 H21 C21 . . FK5 C38 C21 C39 . FK5 H381 C38 . . FK5 H382 C38 . . FK5 C39 C38 C40 . FK5 H39 C39 . . FK5 C40 C39 H401 . FK5 H402 C40 . . FK5 H401 C40 . . FK5 C20 C21 C19 . FK5 H20 C20 . . FK5 C19 C20 C18 . FK5 C37 C19 H371 . FK5 H373 C37 . . FK5 H372 C37 . . FK5 H371 C37 . . FK5 C18 C19 C17 . FK5 H181 C18 . . FK5 H182 C18 . . FK5 C17 C18 C16 . FK5 H17 C17 . . FK5 C36 C17 H361 . FK5 H363 C36 . . FK5 H362 C36 . . FK5 H361 C36 . . FK5 C16 C17 C15 . FK5 H161 C16 . . FK5 H162 C16 . . FK5 C15 C16 C14 . FK5 H15 C15 . . FK5 O8 C15 C44 . FK5 C44 O8 H441 . FK5 H443 C44 . . FK5 H442 C44 . . FK5 H441 C44 . . FK5 C14 C15 C13 . FK5 H14 C14 . . FK5 O5 C14 . . FK5 C13 C14 C12 . FK5 H13 C13 . . FK5 O7 C13 C43 . FK5 C43 O7 H431 . FK5 H433 C43 . . FK5 H432 C43 . . FK5 H431 C43 . . FK5 C12 C13 C11 . FK5 H121 C12 . . FK5 H122 C12 . . FK5 C11 C12 C10 . FK5 H11 C11 . . FK5 C35 C11 H351 . FK5 H353 C35 . . FK5 H352 C35 . . FK5 H351 C35 . . FK5 C10 C11 C9 . FK5 O6 C10 HO6 . FK5 HO6 O6 . . FK5 C9 C10 C8 . FK5 O4 C9 . . FK5 C8 C9 N7 . FK5 O3 C8 . . FK5 N7 C8 C6 . FK5 C6 N7 C5 . FK5 H61 C6 . . FK5 H62 C6 . . FK5 C5 C6 C4 . FK5 H51 C5 . . FK5 H52 C5 . . FK5 C4 C5 C3 . FK5 H41 C4 . . FK5 H42 C4 . . FK5 C3 C4 C2 . FK5 H31 C3 . . FK5 H32 C3 . . FK5 C2 C3 H2 . FK5 H2 C2 . END FK5 C1 C2 . ADD FK5 C2 N7 . ADD FK5 C10 O5 . ADD FK5 C29 C34 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd FK5 C22 O9 coval 1.410 0.020 FK5 C23 C22 coval 1.510 0.020 FK5 H231 C23 coval 1.090 0.020 FK5 H232 C23 coval 1.090 0.020 FK5 C24 C23 coval 1.524 0.020 FK5 H24 C24 coval 1.090 0.020 FK5 O10 C24 coval 1.410 0.020 FK5 HO10 O10 coval 0.980 0.020 FK5 C25 C24 coval 1.524 0.020 FK5 H25 C25 coval 1.090 0.020 FK5 C41 C25 coval 1.524 0.020 FK5 H413 C41 coval 1.090 0.020 FK5 H412 C41 coval 1.090 0.020 FK5 H411 C41 coval 1.090 0.020 FK5 C26 C25 coval 1.524 0.020 FK5 H26 C26 coval 1.090 0.020 FK5 C27 C26 coval 1.500 0.020 FK5 C42 C27 coval 1.500 0.020 FK5 H423 C42 coval 1.090 0.020 FK5 H422 C42 coval 1.090 0.020 FK5 H421 C42 coval 1.090 0.020 FK5 C28 C27 coval 1.470 0.020 FK5 H28 C28 coval 1.090 0.020 FK5 C29 C28 coval 1.500 0.020 FK5 C29 C34 coval 1.524 0.020 FK5 H29 C29 coval 1.090 0.020 FK5 C30 C29 coval 1.524 0.020 FK5 H301 C30 coval 1.090 0.020 FK5 H302 C30 coval 1.090 0.020 FK5 C31 C30 coval 1.524 0.020 FK5 H31? C31 coval 1.090 0.020 FK5 O11 C31 coval 1.410 0.020 FK5 C45 O11 coval 1.410 0.020 FK5 H453 C45 coval 1.090 0.020 FK5 H452 C45 coval 1.090 0.020 FK5 H451 C45 coval 1.090 0.020 FK5 C32 C31 coval 1.524 0.020 FK5 H32? C32 coval 1.090 0.020 FK5 O12 C32 coval 1.410 0.020 FK5 HO12 O12 coval 0.980 0.020 FK5 C33 C32 coval 1.524 0.020 FK5 H331 C33 coval 1.090 0.020 FK5 H332 C33 coval 1.090 0.020 FK5 C34 C33 coval 1.524 0.020 FK5 H342 C34 coval 1.090 0.020 FK5 H341 C34 coval 1.090 0.020 FK5 O1 C26 coval 1.410 0.020 FK5 C1 O1 coval 1.250 0.020 FK5 C1 C2 coval 1.500 0.020 FK5 O2 C1 coval 1.410 0.020 FK5 C21 C22 coval 1.500 0.020 FK5 H21 C21 coval 1.090 0.020 FK5 C38 C21 coval 1.524 0.020 FK5 H381 C38 coval 1.090 0.020 FK5 H382 C38 coval 1.090 0.020 FK5 C39 C38 coval 1.510 0.020 FK5 H39 C39 coval 1.090 0.020 FK5 C40 C39 coval 1.470 0.020 FK5 H402 C40 coval 1.090 0.020 FK5 H401 C40 coval 1.090 0.020 FK5 C20 C21 coval 1.500 0.020 FK5 H20 C20 coval 1.090 0.020 FK5 C19 C20 coval 1.470 0.020 FK5 C37 C19 coval 1.500 0.020 FK5 H373 C37 coval 1.090 0.020 FK5 H372 C37 coval 1.090 0.020 FK5 H371 C37 coval 1.090 0.020 FK5 C18 C19 coval 1.510 0.020 FK5 H181 C18 coval 1.090 0.020 FK5 H182 C18 coval 1.090 0.020 FK5 C17 C18 coval 1.524 0.020 FK5 H17 C17 coval 1.090 0.020 FK5 C36 C17 coval 1.524 0.020 FK5 H363 C36 coval 1.090 0.020 FK5 H362 C36 coval 1.090 0.020 FK5 H361 C36 coval 1.090 0.020 FK5 C16 C17 coval 1.524 0.020 FK5 H161 C16 coval 1.090 0.020 FK5 H162 C16 coval 1.090 0.020 FK5 C15 C16 coval 1.524 0.020 FK5 H15 C15 coval 1.090 0.020 FK5 O8 C15 coval 1.410 0.020 FK5 C44 O8 coval 1.410 0.020 FK5 H443 C44 coval 1.090 0.020 FK5 H442 C44 coval 1.090 0.020 FK5 H441 C44 coval 1.090 0.020 FK5 C14 C15 coval 1.524 0.020 FK5 H14 C14 coval 1.090 0.020 FK5 O5 C14 coval 1.410 0.020 FK5 C13 C14 coval 1.524 0.020 FK5 H13 C13 coval 1.090 0.020 FK5 O7 C13 coval 1.410 0.020 FK5 C43 O7 coval 1.410 0.020 FK5 H433 C43 coval 1.090 0.020 FK5 H432 C43 coval 1.090 0.020 FK5 H431 C43 coval 1.090 0.020 FK5 C12 C13 coval 1.524 0.020 FK5 H121 C12 coval 1.090 0.020 FK5 H122 C12 coval 1.090 0.020 FK5 C11 C12 coval 1.524 0.020 FK5 H11 C11 coval 1.090 0.020 FK5 C35 C11 coval 1.524 0.020 FK5 H353 C35 coval 1.090 0.020 FK5 H352 C35 coval 1.090 0.020 FK5 H351 C35 coval 1.090 0.020 FK5 C10 C11 coval 1.524 0.020 FK5 C10 O5 coval 1.410 0.020 FK5 O6 C10 coval 1.450 0.020 FK5 HO6 O6 coval 0.980 0.020 FK5 C9 C10 coval 1.520 0.020 FK5 O4 C9 coval 1.410 0.020 FK5 C8 C9 coval 1.390 0.020 FK5 O3 C8 coval 1.410 0.020 FK5 N7 C8 coval 1.330 0.020 FK5 C6 N7 coval 1.470 0.020 FK5 H61 C6 coval 1.090 0.020 FK5 H62 C6 coval 1.090 0.020 FK5 C5 C6 coval 1.524 0.020 FK5 H51 C5 coval 1.090 0.020 FK5 H52 C5 coval 1.090 0.020 FK5 C4 C5 coval 1.524 0.020 FK5 H41 C4 coval 1.090 0.020 FK5 H42 C4 coval 1.090 0.020 FK5 C3 C4 coval 1.524 0.020 FK5 H31 C3 coval 1.090 0.020 FK5 H32 C3 coval 1.090 0.020 FK5 C2 C3 coval 1.524 0.020 FK5 C2 N7 coval 1.470 0.020 FK5 H2 C2 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd FK5 O9 C22 C23 120.500 3.000 FK5 O9 C22 C21 120.500 3.000 FK5 C23 C22 C21 120.000 3.000 FK5 C22 C23 H231 109.470 3.000 FK5 C22 C23 H232 109.470 3.000 FK5 C22 C23 C24 109.470 3.000 FK5 H231 C23 H232 107.900 3.000 FK5 H231 C23 C24 109.470 3.000 FK5 H232 C23 C24 109.470 3.000 FK5 C23 C24 H24 108.340 3.000 FK5 C23 C24 O10 109.470 3.000 FK5 C23 C24 C25 111.000 3.000 FK5 H24 C24 O10 109.470 3.000 FK5 H24 C24 C25 108.340 3.000 FK5 O10 C24 C25 109.470 3.000 FK5 C24 O10 HO10 109.470 3.000 FK5 C24 C25 H25 108.340 3.000 FK5 C24 C25 C41 111.000 3.000 FK5 C24 C25 C26 111.000 3.000 FK5 H25 C25 C41 108.340 3.000 FK5 H25 C25 C26 108.340 3.000 FK5 C41 C25 C26 111.000 3.000 FK5 C25 C41 H413 109.470 3.000 FK5 C25 C41 H412 109.470 3.000 FK5 C25 C41 H411 109.470 3.000 FK5 H413 C41 H412 109.470 3.000 FK5 H413 C41 H411 109.470 3.000 FK5 H412 C41 H411 109.470 3.000 FK5 C25 C26 H26 108.340 3.000 FK5 C25 C26 C27 109.470 3.000 FK5 C25 C26 O1 109.470 3.000 FK5 H26 C26 C27 108.810 3.000 FK5 H26 C26 O1 109.470 3.000 FK5 C27 C26 O1 109.500 3.000 FK5 C26 C27 C42 120.000 3.000 FK5 C26 C27 C28 120.000 3.000 FK5 C42 C27 C28 120.000 3.000 FK5 C27 C42 H423 109.470 3.000 FK5 C27 C42 H422 109.470 3.000 FK5 C27 C42 H421 109.470 3.000 FK5 H423 C42 H422 109.470 3.000 FK5 H423 C42 H421 109.470 3.000 FK5 H422 C42 H421 109.470 3.000 FK5 C27 C28 H28 120.000 3.000 FK5 C27 C28 C29 120.500 3.000 FK5 H28 C28 C29 120.000 3.000 FK5 C28 C29 H29 108.810 3.000 FK5 C28 C29 C30 109.470 3.000 FK5 C28 C29 C34 109.470 3.000 FK5 H29 C29 C30 108.340 3.000 FK5 H29 C29 C34 108.340 3.000 FK5 C30 C29 C34 109.470 3.000 FK5 C29 C30 H301 109.470 3.000 FK5 C29 C30 H302 109.470 3.000 FK5 C29 C30 C31 111.000 3.000 FK5 H301 C30 H302 107.900 3.000 FK5 H301 C30 C31 109.470 3.000 FK5 H302 C30 C31 109.470 3.000 FK5 C30 C31 H31? 108.340 3.000 FK5 C30 C31 O11 109.470 3.000 FK5 C30 C31 C32 111.000 3.000 FK5 H31? C31 O11 109.470 3.000 FK5 H31? C31 C32 108.340 3.000 FK5 O11 C31 C32 109.470 3.000 FK5 C31 O11 C45 111.800 3.000 FK5 O11 C45 H453 109.470 3.000 FK5 O11 C45 H452 109.470 3.000 FK5 O11 C45 H451 109.470 3.000 FK5 H453 C45 H452 109.470 3.000 FK5 H453 C45 H451 109.470 3.000 FK5 H452 C45 H451 109.470 3.000 FK5 C31 C32 H32? 108.340 3.000 FK5 C31 C32 O12 109.470 3.000 FK5 C31 C32 C33 111.000 3.000 FK5 H32? C32 O12 109.470 3.000 FK5 H32? C32 C33 108.340 3.000 FK5 O12 C32 C33 109.470 3.000 FK5 C32 O12 HO12 109.470 3.000 FK5 C32 C33 H331 109.470 3.000 FK5 C32 C33 H332 109.470 3.000 FK5 C32 C33 C34 111.000 3.000 FK5 H331 C33 H332 107.900 3.000 FK5 H331 C33 C34 109.470 3.000 FK5 H332 C33 C34 109.470 3.000 FK5 C33 C34 H342 109.470 3.000 FK5 C33 C34 H341 109.470 3.000 FK5 C33 C34 C29 111.000 3.000 FK5 H342 C34 H341 107.900 3.000 FK5 H342 C34 C29 109.470 3.000 FK5 H341 C34 C29 109.470 3.000 FK5 C26 O1 C1 111.800 3.000 FK5 O1 C1 O2 119.000 3.000 FK5 O1 C1 C2 120.000 3.000 FK5 O2 C1 C2 120.500 3.000 FK5 C22 C21 H21 108.810 3.000 FK5 C22 C21 C38 109.470 3.000 FK5 C22 C21 C20 109.500 3.000 FK5 H21 C21 C38 108.340 3.000 FK5 H21 C21 C20 108.810 3.000 FK5 C38 C21 C20 109.470 3.000 FK5 C21 C38 H381 109.470 3.000 FK5 C21 C38 H382 109.470 3.000 FK5 C21 C38 C39 109.470 3.000 FK5 H381 C38 H382 107.900 3.000 FK5 H381 C38 C39 109.470 3.000 FK5 H382 C38 C39 109.470 3.000 FK5 C38 C39 H39 120.000 3.000 FK5 C38 C39 C40 120.000 3.000 FK5 H39 C39 C40 120.000 3.000 FK5 C39 C40 H402 120.000 3.000 FK5 C39 C40 H401 120.000 3.000 FK5 H402 C40 H401 120.000 3.000 FK5 C21 C20 H20 120.000 3.000 FK5 C21 C20 C19 120.500 3.000 FK5 H20 C20 C19 120.000 3.000 FK5 C20 C19 C37 120.000 3.000 FK5 C20 C19 C18 120.000 3.000 FK5 C37 C19 C18 120.000 3.000 FK5 C19 C37 H373 109.470 3.000 FK5 C19 C37 H372 109.470 3.000 FK5 C19 C37 H371 109.470 3.000 FK5 H373 C37 H372 109.470 3.000 FK5 H373 C37 H371 109.470 3.000 FK5 H372 C37 H371 109.470 3.000 FK5 C19 C18 H181 109.470 3.000 FK5 C19 C18 H182 109.470 3.000 FK5 C19 C18 C17 109.470 3.000 FK5 H181 C18 H182 107.900 3.000 FK5 H181 C18 C17 109.470 3.000 FK5 H182 C18 C17 109.470 3.000 FK5 C18 C17 H17 108.340 3.000 FK5 C18 C17 C36 111.000 3.000 FK5 C18 C17 C16 109.470 3.000 FK5 H17 C17 C36 108.340 3.000 FK5 H17 C17 C16 108.340 3.000 FK5 C36 C17 C16 111.000 3.000 FK5 C17 C36 H363 109.470 3.000 FK5 C17 C36 H362 109.470 3.000 FK5 C17 C36 H361 109.470 3.000 FK5 H363 C36 H362 109.470 3.000 FK5 H363 C36 H361 109.470 3.000 FK5 H362 C36 H361 109.470 3.000 FK5 C17 C16 H161 109.470 3.000 FK5 C17 C16 H162 109.470 3.000 FK5 C17 C16 C15 111.000 3.000 FK5 H161 C16 H162 107.900 3.000 FK5 H161 C16 C15 109.470 3.000 FK5 H162 C16 C15 109.470 3.000 FK5 C16 C15 H15 108.340 3.000 FK5 C16 C15 O8 109.470 3.000 FK5 C16 C15 C14 111.000 3.000 FK5 H15 C15 O8 109.470 3.000 FK5 H15 C15 C14 108.340 3.000 FK5 O8 C15 C14 109.470 3.000 FK5 C15 O8 C44 111.800 3.000 FK5 O8 C44 H443 109.470 3.000 FK5 O8 C44 H442 109.470 3.000 FK5 O8 C44 H441 109.470 3.000 FK5 H443 C44 H442 109.470 3.000 FK5 H443 C44 H441 109.470 3.000 FK5 H442 C44 H441 109.470 3.000 FK5 C15 C14 H14 108.340 3.000 FK5 C15 C14 O5 109.470 3.000 FK5 C15 C14 C13 111.000 3.000 FK5 H14 C14 O5 109.470 3.000 FK5 H14 C14 C13 108.340 3.000 FK5 O5 C14 C13 109.470 3.000 FK5 C14 O5 C10 111.800 3.000 FK5 C14 C13 H13 108.340 3.000 FK5 C14 C13 O7 109.470 3.000 FK5 C14 C13 C12 111.000 3.000 FK5 H13 C13 O7 109.470 3.000 FK5 H13 C13 C12 108.340 3.000 FK5 O7 C13 C12 109.470 3.000 FK5 C13 O7 C43 111.800 3.000 FK5 O7 C43 H433 109.470 3.000 FK5 O7 C43 H432 109.470 3.000 FK5 O7 C43 H431 109.470 3.000 FK5 H433 C43 H432 109.470 3.000 FK5 H433 C43 H431 109.470 3.000 FK5 H432 C43 H431 109.470 3.000 FK5 C13 C12 H121 109.470 3.000 FK5 C13 C12 H122 109.470 3.000 FK5 C13 C12 C11 111.000 3.000 FK5 H121 C12 H122 107.900 3.000 FK5 H121 C12 C11 109.470 3.000 FK5 H122 C12 C11 109.470 3.000 FK5 C12 C11 H11 108.340 3.000 FK5 C12 C11 C35 111.000 3.000 FK5 C12 C11 C10 111.000 3.000 FK5 H11 C11 C35 108.340 3.000 FK5 H11 C11 C10 108.340 3.000 FK5 C35 C11 C10 111.000 3.000 FK5 C11 C35 H353 109.470 3.000 FK5 C11 C35 H352 109.470 3.000 FK5 C11 C35 H351 109.470 3.000 FK5 H353 C35 H352 109.470 3.000 FK5 H353 C35 H351 109.470 3.000 FK5 H352 C35 H351 109.470 3.000 FK5 C11 C10 O6 109.470 3.000 FK5 C11 C10 C9 109.470 3.000 FK5 C11 C10 O5 109.470 3.000 FK5 O6 C10 C9 109.470 3.000 FK5 O6 C10 O5 109.470 3.000 FK5 C9 C10 O5 109.470 3.000 FK5 C10 O6 HO6 109.470 3.000 FK5 C10 C9 O4 120.500 3.000 FK5 C10 C9 C8 120.000 3.000 FK5 O4 C9 C8 120.500 3.000 FK5 C9 C8 O3 120.500 3.000 FK5 C9 C8 N7 120.000 3.000 FK5 O3 C8 N7 120.000 3.000 FK5 C8 N7 C6 109.470 3.000 FK5 C8 N7 C2 109.470 3.000 FK5 C6 N7 C2 109.470 3.000 FK5 N7 C6 H61 109.470 3.000 FK5 N7 C6 H62 109.470 3.000 FK5 N7 C6 C5 109.470 3.000 FK5 H61 C6 H62 107.900 3.000 FK5 H61 C6 C5 109.470 3.000 FK5 H62 C6 C5 109.470 3.000 FK5 C6 C5 H51 109.470 3.000 FK5 C6 C5 H52 109.470 3.000 FK5 C6 C5 C4 111.000 3.000 FK5 H51 C5 H52 107.900 3.000 FK5 H51 C5 C4 109.470 3.000 FK5 H52 C5 C4 109.470 3.000 FK5 C5 C4 H41 109.470 3.000 FK5 C5 C4 H42 109.470 3.000 FK5 C5 C4 C3 111.000 3.000 FK5 H41 C4 H42 107.900 3.000 FK5 H41 C4 C3 109.470 3.000 FK5 H42 C4 C3 109.470 3.000 FK5 C4 C3 H31 109.470 3.000 FK5 C4 C3 H32 109.470 3.000 FK5 C4 C3 C2 111.000 3.000 FK5 H31 C3 H32 107.900 3.000 FK5 H31 C3 C2 109.470 3.000 FK5 H32 C3 C2 109.470 3.000 FK5 C3 C2 H2 108.340 3.000 FK5 C3 C2 C1 109.470 3.000 FK5 C3 C2 N7 109.500 3.000 FK5 C1 C2 N7 109.500 3.000 FK5 H2 C2 C1 108.810 3.000 FK5 H2 C2 N7 109.500 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period FK5 var_1 O9 C22 C23 C24 21.149 20.000 3 FK5 var_2 C22 C23 C24 C25 76.361 20.000 3 FK5 var_3 C23 C24 O10 HO10 0.000 20.000 1 FK5 var_4 C23 C24 C25 C26 -179.873 20.000 3 FK5 var_5 C24 C25 C41 H411 0.000 20.000 1 FK5 var_6 C24 C25 C26 O1 179.897 20.000 3 FK5 var_7 C25 C26 C27 C28 -118.208 20.000 3 FK5 var_8 C26 C27 C42 H421 0.000 20.000 1 FK5 var_9 C26 C27 C28 C29 176.484 20.000 1 FK5 var_10 C27 C28 C29 C30 127.993 20.000 1 FK5 var_11 C27 C28 C29 C34 -116.412 20.000 1 FK5 var_12 C28 C29 C30 C31 159.836 20.000 3 FK5 var_13 C29 C30 C31 C32 -51.199 20.000 3 FK5 var_14 C30 C31 O11 C45 -89.355 20.000 1 FK5 var_15 C31 O11 C45 H451 0.000 20.000 1 FK5 var_16 C30 C31 C32 C33 58.474 20.000 3 FK5 var_17 C31 C32 O12 HO12 0.000 20.000 1 FK5 var_18 C31 C32 C33 C34 -64.955 20.000 3 FK5 var_19 C32 C33 C34 C29 64.552 20.000 3 FK5 var_20 C25 C26 O1 C1 145.641 20.000 1 FK5 var_21 C26 O1 C1 O2 -5.450 20.000 1 FK5 var_22 C26 O1 C1 C2 176.026 20.000 1 FK5 var_23 O9 C22 C21 C20 -81.616 20.000 3 FK5 var_24 C22 C21 C38 C39 60.190 20.000 3 FK5 var_25 C21 C38 C39 C40 60.488 20.000 1 FK5 var_26 C38 C39 C40 H401 0.000 20.000 1 FK5 var_27 C22 C21 C20 C19 -104.341 20.000 1 FK5 var_28 C21 C20 C19 C18 177.309 20.000 1 FK5 var_29 C20 C19 C37 H371 0.000 20.000 1 FK5 var_30 C20 C19 C18 C17 -94.173 20.000 3 FK5 var_31 C19 C18 C17 C16 79.343 20.000 3 FK5 var_32 C18 C17 C36 H361 0.000 20.000 1 FK5 var_33 C18 C17 C16 C15 96.030 20.000 3 FK5 var_34 C17 C16 C15 C14 164.686 20.000 3 FK5 var_35 C16 C15 O8 C44 143.592 20.000 1 FK5 var_36 C15 O8 C44 H441 0.000 20.000 1 FK5 var_37 C16 C15 C14 C13 39.603 20.000 3 FK5 var_38 C15 C14 O5 C10 -161.813 20.000 1 FK5 var_39 C15 C14 C13 C12 175.182 20.000 3 FK5 var_40 C14 C13 O7 C43 -156.534 20.000 1 FK5 var_41 C13 O7 C43 H431 0.000 20.000 1 FK5 var_42 C14 C13 C12 C11 59.260 20.000 3 FK5 var_43 C13 C12 C11 C10 -54.167 20.000 3 FK5 var_44 C12 C11 C35 H351 0.000 20.000 1 FK5 var_45 C12 C11 C10 C9 165.170 20.000 1 FK5 var_46 C12 C11 C10 O5 54.734 20.000 1 FK5 var_47 C11 C10 O6 HO6 0.000 20.000 1 FK5 var_48 C11 C10 C9 C8 -34.776 20.000 1 FK5 var_49 C10 C9 C8 N7 -97.939 20.000 1 FK5 var_50 C9 C8 N7 C6 3.288 20.000 1 FK5 var_51 C9 C8 N7 C2 -176.036 20.000 1 FK5 var_52 C8 N7 C6 C5 -127.122 20.000 1 FK5 var_53 N7 C6 C5 C4 -48.670 20.000 3 FK5 var_54 C6 C5 C4 C3 56.465 20.000 3 FK5 var_55 C5 C4 C3 C2 -58.155 20.000 3 FK5 var_56 C4 C3 C2 C1 -80.173 20.000 3 FK5 var_57 C4 C3 C2 N7 49.105 20.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign FK5 chir_01 C2 C1 C3 N7 positiv FK5 chir_02 C11 C10 C12 C35 negativ FK5 chir_03 C13 C12 C14 O7 negativ FK5 chir_04 C14 C13 C15 O5 negativ FK5 chir_05 C15 C14 C16 O8 positiv FK5 chir_06 C17 C16 C18 C36 positiv FK5 chir_07 C21 C20 C22 C38 positiv FK5 chir_08 C24 C23 C25 O10 negativ FK5 chir_09 C25 C24 C26 C41 positiv FK5 chir_10 C26 C25 C27 O1 negativ FK5 chir_11 C29 C28 C30 C34 negativ FK5 chir_12 C31 C30 C32 O11 positiv FK5 chir_13 C32 C31 C33 O12 negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd FK5 plan-1 C1 0.020 FK5 plan-1 C2 0.020 FK5 plan-1 O1 0.020 FK5 plan-1 O2 0.020 FK5 plan-2 C8 0.020 FK5 plan-2 C9 0.020 FK5 plan-2 N7 0.020 FK5 plan-2 O3 0.020 FK5 plan-3 C9 0.020 FK5 plan-3 C8 0.020 FK5 plan-3 C10 0.020 FK5 plan-3 O4 0.020 FK5 plan-4 C19 0.020 FK5 plan-4 C18 0.020 FK5 plan-4 C20 0.020 FK5 plan-4 C37 0.020 FK5 plan-5 C22 0.020 FK5 plan-5 C21 0.020 FK5 plan-5 C23 0.020 FK5 plan-5 O9 0.020 FK5 plan-6 C27 0.020 FK5 plan-6 C26 0.020 FK5 plan-6 C28 0.020 FK5 plan-6 C42 0.020 FK5 plan-7 N7 0.020 FK5 plan-7 C2 0.020 FK5 plan-7 C6 0.020 FK5 plan-7 C8 0.020