# 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 NGM . 'NOGALAMYCIN ' non-polymer 105 56 . # data_comp_NGM # 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 NGM O12 O O 0.000 NGM C12 C CR6 0.000 NGM C16 C CR66 0.000 NGM C17 C CR66 0.000 NGM C5 C CR6 0.000 NGM O5 O O 0.000 NGM C4 C CR6 0.000 NGM O4 O OH1 0.000 NGM HO4 H HOH1 0.000 NGM C3 C CR16 0.000 NGM H3 H HCR6 0.000 NGM C2 C C 0.000 NGM C34 C CT 0.000 NGM O2 O O2 0.000 NGM C30 C CH1 0.000 NGM H30 H HCH1 0.000 NGM O1 O O2 0.000 NGM C31 C CH1 0.000 NGM H31 H HCH1 0.000 NGM O15 O OH1 0.000 NGM H15 H HOH1 0.000 NGM C33 C CH1 0.000 NGM H33 H HCH1 0.000 NGM O16 O OH1 0.000 NGM H16 H HOH1 0.000 NGM C32 C CH1 0.000 NGM H32 H HCH1 0.000 NGM N1 N N 0.000 NGM C24 C CH3 0.000 NGM H243 H HCH3 0.000 NGM H242 H HCH3 0.000 NGM H241 H HCH3 0.000 NGM C23 C CH3 0.000 NGM H233 H HCH3 0.000 NGM H232 H HCH3 0.000 NGM H231 H HCH3 0.000 NGM C22 C CH3 0.000 NGM H223 H HCH3 0.000 NGM H222 H HCH3 0.000 NGM H221 H HCH3 0.000 NGM C1 C C 0.000 NGM C21 C CR66 0.000 NGM C18 C CR66 0.000 NGM C6 C CR6 0.000 NGM O6 O OH1 0.000 NGM HO6 H HOH1 0.000 NGM C11 C CR16 0.000 NGM H11 H HCR6 0.000 NGM C20 C C 0.000 NGM C19 C C 0.000 NGM C10 C CH1 0.000 NGM H10 H HCH1 0.000 NGM C14 C C 0.000 NGM O14 O O 0.000 NGM O10 O O2 0.000 NGM C15 C CH3 0.000 NGM H153 H HCH3 0.000 NGM H152 H HCH3 0.000 NGM H151 H HCH3 0.000 NGM C9 C CT 0.000 NGM C13 C CH3 0.000 NGM H133 H HCH3 0.000 NGM H132 H HCH3 0.000 NGM H131 H HCH3 0.000 NGM O9 O OH1 0.000 NGM HO9 H HOH1 0.000 NGM C8 C CH2 0.000 NGM H81 H HCH2 0.000 NGM H82 H HCH2 0.000 NGM C7 C CH1 0.000 NGM H7 H HCH1 0.000 NGM O7 O O2 0.000 NGM C1* C CH1 0.000 NGM H1* H HCH1 0.000 NGM C2* C CH1 0.000 NGM H2* H HCH1 0.000 NGM O2* O O2 0.000 NGM C29 C CH3 0.000 NGM H293 H HCH3 0.000 NGM H292 H HCH3 0.000 NGM H291 H HCH3 0.000 NGM C3* C CT 0.000 NGM C28 C CH3 0.000 NGM H283 H HCH3 0.000 NGM H282 H HCH3 0.000 NGM H281 H HCH3 0.000 NGM O3* O O2 0.000 NGM C27 C CH3 0.000 NGM H273 H HCH3 0.000 NGM H272 H HCH3 0.000 NGM H271 H HCH3 0.000 NGM C4* C CH1 0.000 NGM H4* H HCH1 0.000 NGM O4* O O2 0.000 NGM C26 C CH3 0.000 NGM H263 H HCH3 0.000 NGM H262 H HCH3 0.000 NGM H261 H HCH3 0.000 NGM C5* C CH1 0.000 NGM H5* H HCH1 0.000 NGM O1* O O2 0.000 NGM C25 C CH3 0.000 NGM H253 H HCH3 0.000 NGM H252 H HCH3 0.000 NGM H251 H HCH3 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 NGM O12 n/a C12 START NGM C12 O12 C21 . NGM C16 C12 C17 . NGM C17 C16 C4 . NGM C5 C17 O5 . NGM O5 C5 . . NGM C4 C17 C3 . NGM O4 C4 HO4 . NGM HO4 O4 . . NGM C3 C4 C2 . NGM H3 C3 . . NGM C2 C3 C1 . NGM C34 C2 C22 . NGM O2 C34 C30 . NGM C30 O2 C31 . NGM H30 C30 . . NGM O1 C30 . . NGM C31 C30 O15 . NGM H31 C31 . . NGM O15 C31 H15 . NGM H15 O15 . . NGM C33 C34 C32 . NGM H33 C33 . . NGM O16 C33 H16 . NGM H16 O16 . . NGM C32 C33 N1 . NGM H32 C32 . . NGM N1 C32 C23 . NGM C24 N1 H241 . NGM H243 C24 . . NGM H242 C24 . . NGM H241 C24 . . NGM C23 N1 H231 . NGM H233 C23 . . NGM H232 C23 . . NGM H231 C23 . . NGM C22 C34 H221 . NGM H223 C22 . . NGM H222 C22 . . NGM H221 C22 . . NGM C1 C2 . . NGM C21 C12 C11 . NGM C18 C21 C6 . NGM C6 C18 O6 . NGM O6 C6 HO6 . NGM HO6 O6 . . NGM C11 C21 C20 . NGM H11 C11 . . NGM C20 C11 C10 . NGM C19 C20 . . NGM C10 C20 C9 . NGM H10 C10 . . NGM C14 C10 O10 . NGM O14 C14 . . NGM O10 C14 C15 . NGM C15 O10 H151 . NGM H153 C15 . . NGM H152 C15 . . NGM H151 C15 . . NGM C9 C10 C8 . NGM C13 C9 H131 . NGM H133 C13 . . NGM H132 C13 . . NGM H131 C13 . . NGM O9 C9 HO9 . NGM HO9 O9 . . NGM C8 C9 C7 . NGM H81 C8 . . NGM H82 C8 . . NGM C7 C8 O7 . NGM H7 C7 . . NGM O7 C7 C1* . NGM C1* O7 C2* . NGM H1* C1* . . NGM C2* C1* C3* . NGM H2* C2* . . NGM O2* C2* C29 . NGM C29 O2* H291 . NGM H293 C29 . . NGM H292 C29 . . NGM H291 C29 . . NGM C3* C2* C4* . NGM C28 C3* H281 . NGM H283 C28 . . NGM H282 C28 . . NGM H281 C28 . . NGM O3* C3* C27 . NGM C27 O3* H271 . NGM H273 C27 . . NGM H272 C27 . . NGM H271 C27 . . NGM C4* C3* C5* . NGM H4* C4* . . NGM O4* C4* C26 . NGM C26 O4* H261 . NGM H263 C26 . . NGM H262 C26 . . NGM H261 C26 . . NGM C5* C4* C25 . NGM H5* C5* . . NGM O1* C5* . . NGM C25 C5* H251 . NGM H253 C25 . . NGM H252 C25 . . NGM H251 C25 . END NGM C1 C16 . ADD NGM C1 O1 . ADD NGM C5 C18 . ADD NGM C6 C19 . ADD NGM C7 C19 . ADD NGM C31 C32 . ADD NGM C1* O1* . 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 NGM C12 O12 coval 1.230 0.020 NGM C16 C12 coval 1.390 0.020 NGM C17 C16 coval 1.390 0.020 NGM C5 C17 coval 1.390 0.020 NGM C5 C18 coval 1.390 0.020 NGM O5 C5 coval 1.230 0.020 NGM C4 C17 coval 1.390 0.020 NGM O4 C4 coval 1.370 0.020 NGM HO4 O4 coval 0.980 0.020 NGM C3 C4 coval 1.390 0.020 NGM H3 C3 coval 1.090 0.020 NGM C2 C3 coval 1.365 0.020 NGM C34 C2 coval 1.520 0.020 NGM O2 C34 coval 1.410 0.020 NGM C30 O2 coval 1.410 0.020 NGM H30 C30 coval 1.090 0.020 NGM O1 C30 coval 1.410 0.020 NGM C31 C30 coval 1.524 0.020 NGM C31 C32 coval 1.524 0.020 NGM H31 C31 coval 1.090 0.020 NGM O15 C31 coval 1.410 0.020 NGM H15 O15 coval 0.980 0.020 NGM C33 C34 coval 1.524 0.020 NGM H33 C33 coval 1.090 0.020 NGM O16 C33 coval 1.410 0.020 NGM H16 O16 coval 0.980 0.020 NGM C32 C33 coval 1.524 0.020 NGM H32 C32 coval 1.090 0.020 NGM N1 C32 coval 1.450 0.020 NGM C24 N1 coval 1.470 0.020 NGM H243 C24 coval 1.090 0.020 NGM H242 C24 coval 1.090 0.020 NGM H241 C24 coval 1.090 0.020 NGM C23 N1 coval 1.470 0.020 NGM H233 C23 coval 1.090 0.020 NGM H232 C23 coval 1.090 0.020 NGM H231 C23 coval 1.090 0.020 NGM C22 C34 coval 1.524 0.020 NGM H223 C22 coval 1.090 0.020 NGM H222 C22 coval 1.090 0.020 NGM H221 C22 coval 1.090 0.020 NGM C1 C2 coval 1.390 0.020 NGM C1 C16 coval 1.365 0.020 NGM C1 O1 coval 1.250 0.020 NGM C21 C12 coval 1.390 0.020 NGM C18 C21 coval 1.390 0.020 NGM C6 C18 coval 1.390 0.020 NGM C6 C19 coval 1.500 0.020 NGM O6 C6 coval 1.370 0.020 NGM HO6 O6 coval 0.980 0.020 NGM C11 C21 coval 1.390 0.020 NGM H11 C11 coval 1.090 0.020 NGM C20 C11 coval 1.365 0.020 NGM C19 C20 coval 1.390 0.020 NGM C10 C20 coval 1.500 0.020 NGM H10 C10 coval 1.090 0.020 NGM C14 C10 coval 1.500 0.020 NGM O14 C14 coval 1.410 0.020 NGM O10 C14 coval 1.250 0.020 NGM C15 O10 coval 1.410 0.020 NGM H153 C15 coval 1.090 0.020 NGM H152 C15 coval 1.090 0.020 NGM H151 C15 coval 1.090 0.020 NGM C9 C10 coval 1.524 0.020 NGM C13 C9 coval 1.524 0.020 NGM H133 C13 coval 1.090 0.020 NGM H132 C13 coval 1.090 0.020 NGM H131 C13 coval 1.090 0.020 NGM O9 C9 coval 1.450 0.020 NGM HO9 O9 coval 0.980 0.020 NGM C8 C9 coval 1.524 0.020 NGM H81 C8 coval 1.090 0.020 NGM H82 C8 coval 1.090 0.020 NGM C7 C8 coval 1.524 0.020 NGM C7 C19 coval 1.500 0.020 NGM H7 C7 coval 1.090 0.020 NGM O7 C7 coval 1.410 0.020 NGM C1* O7 coval 1.410 0.020 NGM C1* O1* coval 1.410 0.020 NGM H1* C1* coval 1.090 0.020 NGM C2* C1* coval 1.524 0.020 NGM H2* C2* coval 1.090 0.020 NGM O2* C2* coval 1.410 0.020 NGM C29 O2* coval 1.410 0.020 NGM H293 C29 coval 1.090 0.020 NGM H292 C29 coval 1.090 0.020 NGM H291 C29 coval 1.090 0.020 NGM C3* C2* coval 1.524 0.020 NGM C28 C3* coval 1.524 0.020 NGM H283 C28 coval 1.090 0.020 NGM H282 C28 coval 1.090 0.020 NGM H281 C28 coval 1.090 0.020 NGM O3* C3* coval 1.410 0.020 NGM C27 O3* coval 1.410 0.020 NGM H273 C27 coval 1.090 0.020 NGM H272 C27 coval 1.090 0.020 NGM H271 C27 coval 1.090 0.020 NGM C4* C3* coval 1.524 0.020 NGM H4* C4* coval 1.090 0.020 NGM O4* C4* coval 1.410 0.020 NGM C26 O4* coval 1.410 0.020 NGM H263 C26 coval 1.090 0.020 NGM H262 C26 coval 1.090 0.020 NGM H261 C26 coval 1.090 0.020 NGM C5* C4* coval 1.524 0.020 NGM H5* C5* coval 1.090 0.020 NGM O1* C5* coval 1.410 0.020 NGM C25 C5* coval 1.524 0.020 NGM H253 C25 coval 1.090 0.020 NGM H252 C25 coval 1.090 0.020 NGM H251 C25 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 NGM O12 C12 C16 120.000 3.000 NGM O12 C12 C21 120.000 3.000 NGM C16 C12 C21 120.000 3.000 NGM C12 C16 C17 120.000 3.000 NGM C12 C16 C1 120.000 3.000 NGM C17 C16 C1 120.000 3.000 NGM C16 C17 C5 120.000 3.000 NGM C16 C17 C4 120.000 3.000 NGM C5 C17 C4 120.000 3.000 NGM C17 C5 O5 120.000 3.000 NGM C17 C5 C18 120.000 3.000 NGM O5 C5 C18 120.000 3.000 NGM C17 C4 O4 120.000 3.000 NGM C17 C4 C3 120.000 3.000 NGM O4 C4 C3 120.000 3.000 NGM C4 O4 HO4 109.470 3.000 NGM C4 C3 H3 120.000 3.000 NGM C4 C3 C2 120.000 3.000 NGM H3 C3 C2 120.000 3.000 NGM C3 C2 C34 120.000 3.000 NGM C3 C2 C1 120.000 3.000 NGM C34 C2 C1 120.000 3.000 NGM C2 C34 O2 109.470 3.000 NGM C2 C34 C33 109.470 3.000 NGM C2 C34 C22 109.470 3.000 NGM O2 C34 C33 109.470 3.000 NGM O2 C34 C22 109.470 3.000 NGM C33 C34 C22 111.000 3.000 NGM C34 O2 C30 111.800 3.000 NGM O2 C30 H30 109.470 3.000 NGM O2 C30 O1 109.470 3.000 NGM O2 C30 C31 109.470 3.000 NGM H30 C30 O1 109.470 3.000 NGM H30 C30 C31 108.340 3.000 NGM O1 C30 C31 109.470 3.000 NGM C30 O1 C1 111.800 3.000 NGM C30 C31 H31 108.340 3.000 NGM C30 C31 O15 109.470 3.000 NGM C30 C31 C32 111.000 3.000 NGM H31 C31 O15 109.470 3.000 NGM H31 C31 C32 108.340 3.000 NGM O15 C31 C32 109.470 3.000 NGM C31 O15 H15 109.470 3.000 NGM C34 C33 H33 108.340 3.000 NGM C34 C33 O16 109.470 3.000 NGM C34 C33 C32 111.000 3.000 NGM H33 C33 O16 109.470 3.000 NGM H33 C33 C32 108.340 3.000 NGM O16 C33 C32 109.470 3.000 NGM C33 O16 H16 109.470 3.000 NGM C33 C32 H32 108.340 3.000 NGM C33 C32 N1 105.000 3.000 NGM C33 C32 C31 111.000 3.000 NGM H32 C32 N1 109.470 3.000 NGM H32 C32 C31 108.340 3.000 NGM N1 C32 C31 105.000 3.000 NGM C32 N1 C24 120.000 3.000 NGM C32 N1 C23 120.000 3.000 NGM C24 N1 C23 120.000 3.000 NGM N1 C24 H243 109.470 3.000 NGM N1 C24 H242 109.470 3.000 NGM N1 C24 H241 109.470 3.000 NGM H243 C24 H242 109.470 3.000 NGM H243 C24 H241 109.470 3.000 NGM H242 C24 H241 109.470 3.000 NGM N1 C23 H233 109.470 3.000 NGM N1 C23 H232 109.470 3.000 NGM N1 C23 H231 109.470 3.000 NGM H233 C23 H232 109.470 3.000 NGM H233 C23 H231 109.470 3.000 NGM H232 C23 H231 109.470 3.000 NGM C34 C22 H223 109.470 3.000 NGM C34 C22 H222 109.470 3.000 NGM C34 C22 H221 109.470 3.000 NGM H223 C22 H222 109.470 3.000 NGM H223 C22 H221 109.470 3.000 NGM H222 C22 H221 109.470 3.000 NGM C2 C1 C16 120.000 3.000 NGM C2 C1 O1 120.000 3.000 NGM C16 C1 O1 120.000 3.000 NGM C12 C21 C18 120.000 3.000 NGM C12 C21 C11 120.000 3.000 NGM C18 C21 C11 120.000 3.000 NGM C21 C18 C6 120.000 3.000 NGM C21 C18 C5 120.000 3.000 NGM C6 C18 C5 120.000 3.000 NGM C18 C6 O6 120.000 3.000 NGM C18 C6 C19 120.000 3.000 NGM O6 C6 C19 120.000 3.000 NGM C6 O6 HO6 109.470 3.000 NGM C21 C11 H11 120.000 3.000 NGM C21 C11 C20 120.000 3.000 NGM H11 C11 C20 120.000 3.000 NGM C11 C20 C19 120.000 3.000 NGM C11 C20 C10 120.000 3.000 NGM C19 C20 C10 120.000 3.000 NGM C20 C19 C6 120.000 3.000 NGM C20 C19 C7 120.000 3.000 NGM C6 C19 C7 120.000 3.000 NGM C20 C10 H10 108.810 3.000 NGM C20 C10 C14 111.000 3.000 NGM C20 C10 C9 109.470 3.000 NGM H10 C10 C14 108.810 3.000 NGM H10 C10 C9 108.340 3.000 NGM C14 C10 C9 109.470 3.000 NGM C10 C14 O14 120.500 3.000 NGM C10 C14 O10 120.000 3.000 NGM O14 C14 O10 119.000 3.000 NGM C14 O10 C15 120.000 3.000 NGM O10 C15 H153 109.470 3.000 NGM O10 C15 H152 109.470 3.000 NGM O10 C15 H151 109.470 3.000 NGM H153 C15 H152 109.470 3.000 NGM H153 C15 H151 109.470 3.000 NGM H152 C15 H151 109.470 3.000 NGM C10 C9 C13 111.000 3.000 NGM C10 C9 O9 109.470 3.000 NGM C10 C9 C8 111.000 3.000 NGM C13 C9 O9 109.470 3.000 NGM C13 C9 C8 111.000 3.000 NGM O9 C9 C8 109.470 3.000 NGM C9 C13 H133 109.470 3.000 NGM C9 C13 H132 109.470 3.000 NGM C9 C13 H131 109.470 3.000 NGM H133 C13 H132 109.470 3.000 NGM H133 C13 H131 109.470 3.000 NGM H132 C13 H131 109.470 3.000 NGM C9 O9 HO9 109.470 3.000 NGM C9 C8 H81 109.470 3.000 NGM C9 C8 H82 109.470 3.000 NGM C9 C8 C7 111.000 3.000 NGM H81 C8 H82 107.900 3.000 NGM H81 C8 C7 109.470 3.000 NGM H82 C8 C7 109.470 3.000 NGM C8 C7 H7 108.340 3.000 NGM C8 C7 O7 109.470 3.000 NGM C8 C7 C19 109.470 3.000 NGM H7 C7 O7 109.470 3.000 NGM H7 C7 C19 108.810 3.000 NGM O7 C7 C19 109.500 3.000 NGM C7 O7 C1* 111.800 3.000 NGM O7 C1* H1* 109.470 3.000 NGM O7 C1* C2* 109.470 3.000 NGM O7 C1* O1* 109.470 3.000 NGM H1* C1* C2* 108.340 3.000 NGM H1* C1* O1* 109.470 3.000 NGM C2* C1* O1* 109.470 3.000 NGM C1* C2* H2* 108.340 3.000 NGM C1* C2* O2* 109.470 3.000 NGM C1* C2* C3* 111.000 3.000 NGM H2* C2* O2* 109.470 3.000 NGM H2* C2* C3* 108.340 3.000 NGM O2* C2* C3* 109.500 3.000 NGM C2* O2* C29 111.800 3.000 NGM O2* C29 H293 109.470 3.000 NGM O2* C29 H292 109.470 3.000 NGM O2* C29 H291 109.470 3.000 NGM H293 C29 H292 109.470 3.000 NGM H293 C29 H291 109.470 3.000 NGM H292 C29 H291 109.470 3.000 NGM C2* C3* C28 111.000 3.000 NGM C2* C3* O3* 109.470 3.000 NGM C2* C3* C4* 111.000 3.000 NGM C28 C3* O3* 109.470 3.000 NGM C28 C3* C4* 111.000 3.000 NGM O3* C3* C4* 109.470 3.000 NGM C3* C28 H283 109.470 3.000 NGM C3* C28 H282 109.470 3.000 NGM C3* C28 H281 109.470 3.000 NGM H283 C28 H282 109.470 3.000 NGM H283 C28 H281 109.470 3.000 NGM H282 C28 H281 109.470 3.000 NGM C3* O3* C27 120.000 3.000 NGM O3* C27 H273 109.470 3.000 NGM O3* C27 H272 109.470 3.000 NGM O3* C27 H271 109.470 3.000 NGM H273 C27 H272 109.470 3.000 NGM H273 C27 H271 109.470 3.000 NGM H272 C27 H271 109.470 3.000 NGM C3* C4* H4* 108.340 3.000 NGM C3* C4* O4* 109.500 3.000 NGM C3* C4* C5* 111.000 3.000 NGM H4* C4* O4* 109.470 3.000 NGM H4* C4* C5* 108.340 3.000 NGM O4* C4* C5* 109.470 3.000 NGM C4* O4* C26 111.800 3.000 NGM O4* C26 H263 109.470 3.000 NGM O4* C26 H262 109.470 3.000 NGM O4* C26 H261 109.470 3.000 NGM H263 C26 H262 109.470 3.000 NGM H263 C26 H261 109.470 3.000 NGM H262 C26 H261 109.470 3.000 NGM C4* C5* H5* 108.340 3.000 NGM C4* C5* O1* 109.470 3.000 NGM C4* C5* C25 111.000 3.000 NGM H5* C5* O1* 109.470 3.000 NGM H5* C5* C25 108.340 3.000 NGM O1* C5* C25 109.470 3.000 NGM C5* O1* C1* 111.800 3.000 NGM C5* C25 H253 109.470 3.000 NGM C5* C25 H252 109.470 3.000 NGM C5* C25 H251 109.470 3.000 NGM H253 C25 H252 109.470 3.000 NGM H253 C25 H251 109.470 3.000 NGM H252 C25 H251 109.470 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 NGM CONST_1 O12 C12 C16 C17 180.000 0.000 0 NGM CONST_2 O12 C12 C16 C1 0.000 0.000 0 NGM CONST_3 C12 C16 C17 C4 177.415 0.000 0 NGM CONST_4 C16 C17 C5 O5 180.000 0.000 0 NGM CONST_5 C16 C17 C5 C18 0.000 0.000 0 NGM CONST_6 C16 C17 C4 C3 0.000 0.000 0 NGM var_1 C17 C4 O4 HO4 0.000 20.000 1 NGM CONST_7 C17 C4 C3 C2 0.000 0.000 0 NGM CONST_8 C4 C3 C2 C1 -2.823 0.000 0 NGM var_2 C3 C2 C34 C22 40.965 20.000 1 NGM var_3 C2 C34 O2 C30 53.309 20.000 1 NGM var_4 C34 O2 C30 C31 56.078 20.000 1 NGM var_5 O2 C30 O1 C1 37.794 20.000 1 NGM var_6 O2 C30 C31 O15 164.665 20.000 3 NGM var_7 O2 C30 C31 C32 -12.210 20.000 3 NGM var_8 C30 C31 O15 H15 0.000 20.000 1 NGM var_9 C2 C34 C33 C32 -79.039 20.000 1 NGM var_10 C34 C33 O16 H16 0.000 20.000 1 NGM var_11 C34 C33 C32 N1 156.264 20.000 3 NGM var_12 C34 C33 C32 C31 -6.931 20.000 3 NGM var_13 C33 C32 N1 C23 -136.194 20.000 3 NGM var_14 C32 N1 C24 H241 0.000 20.000 1 NGM var_15 C32 N1 C23 H231 0.000 20.000 1 NGM var_16 C2 C34 C22 H221 0.000 20.000 1 NGM CONST_9 C3 C2 C1 C16 -0.424 0.000 0 NGM CONST_10 C3 C2 C1 O1 -178.216 0.000 0 NGM CONST_11 O12 C12 C21 C11 0.000 0.000 0 NGM CONST_12 C12 C21 C18 C6 174.478 0.000 0 NGM CONST_13 C12 C21 C18 C5 -4.223 0.000 0 NGM CONST_14 C21 C18 C6 O6 180.000 0.000 0 NGM CONST_15 C21 C18 C6 C19 0.000 0.000 0 NGM var_17 C18 C6 O6 HO6 0.000 20.000 1 NGM CONST_16 C12 C21 C11 C20 180.000 0.000 0 NGM var_18 C21 C11 C20 C10 -176.473 20.000 1 NGM CONST_17 C11 C20 C19 C6 -3.700 0.000 0 NGM var_19 C11 C20 C19 C7 178.873 20.000 1 NGM var_20 C11 C20 C10 C9 -152.933 20.000 3 NGM var_21 C20 C10 C14 O10 -112.552 20.000 3 NGM var_22 C10 C14 O10 C15 179.616 20.000 1 NGM var_23 C14 O10 C15 H151 0.000 20.000 1 NGM var_24 C20 C10 C9 C8 -54.449 20.000 1 NGM var_25 C10 C9 C13 H131 0.000 20.000 1 NGM var_26 C10 C9 O9 HO9 0.000 20.000 1 NGM var_27 C10 C9 C8 C7 57.222 20.000 1 NGM var_28 C9 C8 C7 O7 89.432 20.000 3 NGM var_29 C9 C8 C7 C19 -33.436 20.000 3 NGM var_30 C8 C7 O7 C1* 105.636 20.000 1 NGM var_31 C7 O7 C1* C2* 154.029 20.000 1 NGM var_32 C7 O7 C1* O1* -83.936 20.000 1 NGM var_33 O7 C1* C2* C3* 78.882 20.000 3 NGM var_34 C1* C2* O2* C29 87.229 20.000 1 NGM var_35 C2* O2* C29 H291 0.000 20.000 1 NGM var_36 C1* C2* C3* C4* 35.424 20.000 1 NGM var_37 C2* C3* C28 H281 0.000 20.000 1 NGM var_38 C2* C3* O3* C27 64.895 20.000 1 NGM var_39 C3* O3* C27 H271 0.000 20.000 1 NGM var_40 C2* C3* C4* C5* -41.006 20.000 1 NGM var_41 C3* C4* O4* C26 104.504 20.000 1 NGM var_42 C4* O4* C26 H261 0.000 20.000 1 NGM var_43 C3* C4* C5* C25 -174.509 20.000 3 NGM var_44 C4* C5* O1* C1* -62.585 20.000 1 NGM var_45 C4* C5* C25 H251 0.000 20.000 1 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 NGM chir_01 C1* C2* O7 O1* positiv NGM chir_02 C2* C1* C3* O2* negativ NGM chir_03 C5* C25 C4* O1* negativ NGM chir_04 C4* C3* C5* O4* positiv 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 NGM plan-1 C1 0.020 NGM plan-1 C2 0.020 NGM plan-1 C16 0.020 NGM plan-1 O1 0.020 NGM plan-1 C3 0.020 NGM plan-1 C4 0.020 NGM plan-1 C5 0.020 NGM plan-1 C6 0.020 NGM plan-1 C11 0.020 NGM plan-1 C12 0.020 NGM plan-1 C17 0.020 NGM plan-1 C18 0.020 NGM plan-1 C19 0.020 NGM plan-1 C20 0.020 NGM plan-1 C21 0.020 NGM plan-1 O12 0.020 NGM plan-1 O4 0.020 NGM plan-1 O5 0.020 NGM plan-1 O6 0.020 NGM plan-2 C14 0.020 NGM plan-2 C10 0.020 NGM plan-2 O10 0.020 NGM plan-2 O14 0.020 NGM plan-3 C31 0.020 NGM plan-3 C30 0.020 NGM plan-3 C32 0.020 NGM plan-3 O15 0.020