# ------------------------------------------------ # # --- LIST OF MONOMERS --- # 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 . EPE . '4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESU' non-polymer 33 15 . HPA . 'HYPOXANTHINE ' non-polymer 14 10 . IPH . 'PHENOL ' non-polymer 13 7 . ACY . 'ACETIC ACID ' non-polymer 8 4 . DMP . 'DMP323(INHIBITOR) ' non-polymer 80 42 . GAC . 'DIHYDRO-ACARBOSE ' non-polymer 90 44 . U0E . 'U89360E ' non-polymer 94 42 . EST . 'ESTRADIOL ' non-polymer 23 20 . UPG . 'URIDINE-5*-DIPHOSPHATE-GLUCOSE ' non-polymer 39 36 . TTP . '2*-deoxy-thymidine-5*-tryphosphate ' non-polymer 31 29 . DTT . '2,3-DIHYDROXY-1,4-DITHIOBUTANE ' non-polymer 18 8 . DTT_oxd . '2,3-DIHYDROXY-1,4-DITHIOBUTANE (oxd) ' non-polymer 16 8 . # # # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # # 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 # data_comp_EPE # 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 EPE O3S O OS 0.000 EPE S S S 0.000 EPE O1S O OS 0.000 EPE O2S O OS 0.000 EPE C10 C CH2 0.000 EPE H101 H HCH2 0.000 EPE H102 H HCH2 0.000 EPE C9 C CH2 0.000 EPE H91 H HCH2 0.000 EPE H92 H HCH2 0.000 EPE N1 N NT 0.000 EPE C2 C CH2 0.000 EPE H21 H HCH2 0.000 EPE H22 H HCH2 0.000 EPE C3 C CH2 0.000 EPE H31 H HCH2 0.000 EPE H32 H HCH2 0.000 EPE N4 N NH1 0.000 EPE HN4 H HNH1 0.000 EPE C5 C CH2 0.000 EPE H51 H HCH2 0.000 EPE H52 H HCH2 0.000 EPE C6 C CH2 0.000 EPE H62 H HCH2 0.000 EPE H61 H HCH2 0.000 EPE C7 C CH2 0.000 EPE H71 H HCH2 0.000 EPE H72 H HCH2 0.000 EPE C8 C CH2 0.000 EPE H81 H HCH2 0.000 EPE H82 H HCH2 0.000 EPE O8 O OH1 0.000 EPE HO8 H HOH1 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 EPE O3S n/a S START EPE S O3S C10 . EPE O1S S . . EPE O2S S . . EPE C10 S C9 . EPE H101 C10 . . EPE H102 C10 . . EPE C9 C10 N1 . EPE H91 C9 . . EPE H92 C9 . . EPE N1 C9 C2 . EPE C2 N1 C3 . EPE H21 C2 . . EPE H22 C2 . . EPE C3 C2 N4 . EPE H31 C3 . . EPE H32 C3 . . EPE N4 C3 C7 . EPE HN4 N4 . . EPE C5 N4 C6 . EPE H51 C5 . . EPE H52 C5 . . EPE C6 C5 H61 . EPE H62 C6 . . EPE H61 C6 . . EPE C7 N4 C8 . EPE H71 C7 . . EPE H72 C7 . . EPE C8 C7 O8 . EPE H81 C8 . . EPE H82 C8 . . EPE O8 C8 HO8 . EPE HO8 O8 . END EPE N1 C6 . 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 EPE S O3S coval 1.460 0.020 EPE O1S S coval 1.460 0.020 EPE O2S S coval 1.460 0.020 EPE C10 S coval 1.810 0.020 EPE H101 C10 coval 1.090 0.020 EPE H102 C10 coval 1.090 0.020 EPE C9 C10 coval 1.524 0.020 EPE H91 C9 coval 1.090 0.020 EPE H92 C9 coval 1.090 0.020 EPE N1 C9 coval 1.470 0.020 EPE N1 C6 coval 1.470 0.020 EPE C2 N1 coval 1.470 0.020 EPE H21 C2 coval 1.090 0.020 EPE H22 C2 coval 1.090 0.020 EPE C3 C2 coval 1.524 0.020 EPE H31 C3 coval 1.090 0.020 EPE H32 C3 coval 1.090 0.020 EPE N4 C3 coval 1.450 0.020 EPE HN4 N4 coval 1.010 0.020 EPE C5 N4 coval 1.450 0.020 EPE H51 C5 coval 1.090 0.020 EPE H52 C5 coval 1.090 0.020 EPE C6 C5 coval 1.524 0.020 EPE H62 C6 coval 1.090 0.020 EPE H61 C6 coval 1.090 0.020 EPE C7 N4 coval 1.450 0.020 EPE H71 C7 coval 1.090 0.020 EPE H72 C7 coval 1.090 0.020 EPE C8 C7 coval 1.524 0.020 EPE H81 C8 coval 1.090 0.020 EPE H82 C8 coval 1.090 0.020 EPE O8 C8 coval 1.410 0.020 EPE HO8 O8 coval 0.980 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 EPE O3S S O1S 109.470 3.000 EPE O3S S O2S 109.470 3.000 EPE O3S S C10 109.470 3.000 EPE O1S S O2S 109.470 3.000 EPE O1S S C10 109.470 3.000 EPE O2S S C10 109.470 3.000 EPE S C10 H101 109.470 3.000 EPE S C10 H102 109.470 3.000 EPE S C10 C9 112.500 3.000 EPE H101 C10 H102 107.900 3.000 EPE H101 C10 C9 109.470 3.000 EPE H102 C10 C9 109.470 3.000 EPE C10 C9 H91 109.470 3.000 EPE C10 C9 H92 109.470 3.000 EPE C10 C9 N1 109.470 3.000 EPE H91 C9 H92 107.900 3.000 EPE H91 C9 N1 109.470 3.000 EPE H92 C9 N1 109.470 3.000 EPE C9 N1 C2 109.470 3.000 EPE C9 N1 C6 109.470 3.000 EPE C2 N1 C6 109.470 3.000 EPE N1 C2 H21 109.470 3.000 EPE N1 C2 H22 109.470 3.000 EPE N1 C2 C3 109.470 3.000 EPE H21 C2 H22 107.900 3.000 EPE H21 C2 C3 109.470 3.000 EPE H22 C2 C3 109.470 3.000 EPE C2 C3 H31 109.470 3.000 EPE C2 C3 H32 109.470 3.000 EPE C2 C3 N4 112.000 3.000 EPE H31 C3 H32 107.900 3.000 EPE H31 C3 N4 109.470 3.000 EPE H32 C3 N4 109.470 3.000 EPE C3 N4 HN4 118.500 3.000 EPE C3 N4 C5 120.000 3.000 EPE C3 N4 C7 120.000 3.000 EPE HN4 N4 C5 118.500 3.000 EPE HN4 N4 C7 118.500 3.000 EPE C5 N4 C7 120.000 3.000 EPE N4 C5 H51 109.470 3.000 EPE N4 C5 H52 109.470 3.000 EPE N4 C5 C6 112.000 3.000 EPE H51 C5 H52 107.900 3.000 EPE H51 C5 C6 109.470 3.000 EPE H52 C5 C6 109.470 3.000 EPE C5 C6 H62 109.470 3.000 EPE C5 C6 H61 109.470 3.000 EPE C5 C6 N1 109.470 3.000 EPE H62 C6 H61 107.900 3.000 EPE H62 C6 N1 109.470 3.000 EPE H61 C6 N1 109.470 3.000 EPE N4 C7 H71 109.470 3.000 EPE N4 C7 H72 109.470 3.000 EPE N4 C7 C8 112.000 3.000 EPE H71 C7 H72 107.900 3.000 EPE H71 C7 C8 109.470 3.000 EPE H72 C7 C8 109.470 3.000 EPE C7 C8 H81 109.470 3.000 EPE C7 C8 H82 109.470 3.000 EPE C7 C8 O8 109.470 3.000 EPE H81 C8 H82 107.900 3.000 EPE H81 C8 O8 109.470 3.000 EPE H82 C8 O8 109.470 3.000 EPE C8 O8 HO8 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 EPE var_1 O3S S C10 C9 -90.051 20.000 3 EPE var_2 S C10 C9 N1 -179.282 20.000 3 EPE var_3 C10 C9 N1 C2 94.261 20.000 1 EPE var_4 C10 C9 N1 C6 -134.240 20.000 1 EPE var_5 C9 N1 C2 C3 -179.960 20.000 1 EPE var_6 N1 C2 C3 N4 -55.168 20.000 3 EPE var_7 C2 C3 N4 C7 -177.128 20.000 3 EPE var_8 C3 N4 C5 C6 -56.054 20.000 3 EPE var_9 N4 C5 C6 N1 50.578 20.000 3 EPE var_10 C3 N4 C7 C8 51.986 20.000 3 EPE var_11 N4 C7 C8 O8 72.430 20.000 3 EPE var_12 C7 C8 O8 HO8 0.000 20.000 1 # data_comp_HPA # 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 HPA O6 O O 0.000 HPA C6 C CR6 0.000 HPA C5 C CR56 0.000 HPA N7 N NR15 0.000 HPA HN7 H HNR5 0.000 HPA C4 C CR56 0.000 HPA N9 N NR15 0.000 HPA C8 C CR15 0.000 HPA H8 H HCR5 0.000 HPA N3 N NR16 0.000 HPA C2 C CR16 0.000 HPA H2 H HCR6 0.000 HPA N1 N NR16 0.000 HPA HN1 H HNR6 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 HPA O6 n/a C6 START HPA C6 O6 C5 . HPA C5 C6 C4 . HPA N7 C5 HN7 . HPA HN7 N7 . . HPA C4 C5 N3 . HPA N9 C4 C8 . HPA C8 N9 H8 . HPA H8 C8 . . HPA N3 C4 C2 . HPA C2 N3 N1 . HPA H2 C2 . . HPA N1 C2 HN1 . HPA HN1 N1 . END HPA N1 C6 . ADD HPA N7 C8 . 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 HPA C6 O6 coval 1.230 0.020 HPA C5 C6 coval 1.390 0.020 HPA N7 C5 coval 1.350 0.020 HPA N7 C8 coval 1.350 0.020 HPA HN7 N7 coval 1.040 0.020 HPA C4 C5 coval 1.390 0.020 HPA N9 C4 coval 1.350 0.020 HPA C8 N9 coval 1.350 0.020 HPA H8 C8 coval 1.090 0.020 HPA N3 C4 coval 1.355 0.020 HPA C2 N3 coval 1.380 0.020 HPA H2 C2 coval 1.090 0.020 HPA N1 C2 coval 1.380 0.020 HPA N1 C6 coval 1.380 0.020 HPA HN1 N1 coval 1.040 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 HPA O6 C6 C5 120.000 3.000 HPA O6 C6 N1 120.000 3.000 HPA C5 C6 N1 120.000 3.000 HPA C6 C5 N7 132.000 3.000 HPA C6 C5 C4 120.000 3.000 HPA N7 C5 C4 108.000 3.000 HPA C5 N7 HN7 126.000 3.000 HPA C5 N7 C8 108.000 3.000 HPA HN7 N7 C8 126.000 3.000 HPA C5 C4 N9 108.000 3.000 HPA C5 C4 N3 120.000 3.000 HPA N9 C4 N3 132.000 3.000 HPA C4 N9 C8 108.000 3.000 HPA N9 C8 H8 126.000 3.000 HPA N9 C8 N7 108.000 3.000 HPA H8 C8 N7 126.000 3.000 HPA C4 N3 C2 120.000 3.000 HPA N3 C2 H2 120.000 3.000 HPA N3 C2 N1 120.000 3.000 HPA H2 C2 N1 120.000 3.000 HPA C2 N1 HN1 120.000 3.000 HPA C2 N1 C6 120.000 3.000 HPA HN1 N1 C6 120.000 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 HPA CONST_1 O6 C6 C5 C4 180.000 0.000 0 HPA CONST_2 C6 C5 N7 C8 180.000 0.000 0 HPA CONST_3 C6 C5 C4 N3 0.000 0.000 0 HPA CONST_4 C5 C4 N9 C8 0.000 0.000 0 HPA CONST_5 C4 N9 C8 N7 0.000 0.000 0 HPA CONST_6 C5 C4 N3 C2 0.000 0.000 0 HPA CONST_7 C4 N3 C2 N1 0.000 0.000 0 HPA CONST_8 N3 C2 N1 C6 0.000 0.000 0 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 HPA plan-1 C4 0.020 HPA plan-1 N3 0.020 HPA plan-1 C5 0.020 HPA plan-1 N9 0.020 HPA plan-1 N1 0.020 HPA plan-1 C2 0.020 HPA plan-1 C6 0.020 HPA plan-1 N7 0.020 HPA plan-1 C8 0.020 # data_comp_IPH # 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 IPH O1 O OH1 0.000 IPH HO1 H HOH1 0.000 IPH C1 C CR6 0.000 IPH C2 C CR16 0.000 IPH H2 H HCR6 0.000 IPH C3 C CR16 0.000 IPH H3 H HCR6 0.000 IPH C4 C CR16 0.000 IPH H4 H HCR6 0.000 IPH C5 C CR16 0.000 IPH H5 H HCR6 0.000 IPH C6 C CR16 0.000 IPH H6 H HCR6 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 IPH O1 n/a C1 START IPH HO1 O1 . . IPH C1 O1 C2 . IPH C2 C1 C3 . IPH H2 C2 . . IPH C3 C2 C4 . IPH H3 C3 . . IPH C4 C3 C5 . IPH H4 C4 . . IPH C5 C4 C6 . IPH H5 C5 . . IPH C6 C5 H6 . IPH H6 C6 . END 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 IPH HO1 O1 coval 0.980 0.020 IPH C1 O1 coval 1.370 0.020 IPH C1 C6 coval 1.390 0.020 IPH C2 C1 coval 1.390 0.020 IPH H2 C2 coval 1.090 0.020 IPH C3 C2 coval 1.390 0.020 IPH H3 C3 coval 1.090 0.020 IPH C4 C3 coval 1.390 0.020 IPH H4 C4 coval 1.090 0.020 IPH C5 C4 coval 1.390 0.020 IPH H5 C5 coval 1.090 0.020 IPH C6 C5 coval 1.390 0.020 IPH H6 C6 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 IPH HO1 O1 C1 109.470 3.000 IPH O1 C1 C2 120.000 3.000 IPH O1 C1 C6 120.000 3.000 IPH C2 C1 C6 120.000 3.000 IPH C1 C2 H2 120.000 3.000 IPH C1 C2 C3 120.000 3.000 IPH H2 C2 C3 120.000 3.000 IPH C2 C3 H3 120.000 3.000 IPH C2 C3 C4 120.000 3.000 IPH H3 C3 C4 120.000 3.000 IPH C3 C4 H4 120.000 3.000 IPH C3 C4 C5 120.000 3.000 IPH H4 C4 C5 120.000 3.000 IPH C4 C5 H5 120.000 3.000 IPH C4 C5 C6 120.000 3.000 IPH H5 C5 C6 120.000 3.000 IPH C5 C6 H6 120.000 3.000 IPH C5 C6 C1 120.000 3.000 IPH H6 C6 C1 120.000 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 IPH CONST_1 O1 C1 C2 C3 180.000 0.000 0 IPH CONST_2 C1 C2 C3 C4 0.000 0.000 0 IPH CONST_3 C2 C3 C4 C5 0.000 0.000 0 IPH CONST_4 C3 C4 C5 C6 0.000 0.000 0 IPH CONST_5 C4 C5 C6 C1 0.000 0.000 0 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 IPH plan-1 C1 0.020 IPH plan-1 C2 0.020 IPH plan-1 C6 0.020 IPH plan-1 O1 0.020 IPH plan-1 C3 0.020 IPH plan-1 C4 0.020 IPH plan-1 C5 0.020 # data_comp_ACY # 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 ACY O O O 0.000 ACY C C C 0.000 ACY OXT O OH1 0.000 ACY HXT H HOH1 0.000 ACY CH3 C CH3 0.000 ACY H3 H HCH3 0.000 ACY H2 H HCH3 0.000 ACY H1 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 ACY O n/a C START ACY C O CH3 . ACY OXT C HXT . ACY HXT OXT . . ACY CH3 C H1 . ACY H3 CH3 . . ACY H2 CH3 . . ACY H1 CH3 . END 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 ACY C O coval 1.250 0.020 ACY OXT C coval 1.250 0.020 ACY HXT OXT coval 0.980 0.020 ACY CH3 C coval 1.500 0.020 ACY H3 CH3 coval 1.090 0.020 ACY H2 CH3 coval 1.090 0.020 ACY H1 CH3 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 ACY O C OXT 124.000 3.000 ACY O C CH3 118.000 3.000 ACY OXT C CH3 118.000 3.000 ACY C OXT HXT 109.470 3.000 ACY C CH3 H3 109.470 3.000 ACY C CH3 H2 109.470 3.000 ACY C CH3 H1 109.470 3.000 ACY H3 CH3 H2 109.470 3.000 ACY H3 CH3 H1 109.470 3.000 ACY H2 CH3 H1 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 ACY var_1 O C OXT HXT 0.000 20.000 1 ACY var_2 O C CH3 H1 0.000 20.000 1 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 ACY plan-1 C 0.020 ACY plan-1 O 0.020 ACY plan-1 OXT 0.020 ACY plan-1 CH3 0.020 # data_comp_DMP # 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 DMP O1 O O 0.000 DMP C1 C C 0.000 DMP N7 N N 0.000 DMP C70 C CH2 0.000 DMP H701 H HCH2 0.000 DMP H702 H HCH2 0.000 DMP C71 C CR6 0.000 DMP C72 C CR16 0.000 DMP H72 H HCR6 0.000 DMP C73 C CR16 0.000 DMP H73 H HCR6 0.000 DMP C74 C CR6 0.000 DMP C77 C CH2 0.000 DMP H771 H HCH2 0.000 DMP H772 H HCH2 0.000 DMP O77 O OH1 0.000 DMP HO77 H HOH1 0.000 DMP C75 C CR16 0.000 DMP H75 H HCR6 0.000 DMP C76 C CR16 0.000 DMP H76 H HCR6 0.000 DMP C6 C CH1 0.000 DMP H6 H HCH1 0.000 DMP C60 C CH2 0.000 DMP H601 H HCH2 0.000 DMP H602 H HCH2 0.000 DMP C61 C CR6 0.000 DMP C62 C CR16 0.000 DMP H62 H HCR6 0.000 DMP C63 C CR16 0.000 DMP H63 H HCR6 0.000 DMP C64 C CR16 0.000 DMP H64 H HCR6 0.000 DMP C65 C CR16 0.000 DMP H65 H HCR6 0.000 DMP C66 C CR16 0.000 DMP H66 H HCR6 0.000 DMP C5 C CH1 0.000 DMP H5 H HCH1 0.000 DMP O5 O OH1 0.000 DMP HO5 H HOH1 0.000 DMP C4 C CH1 0.000 DMP H4 H HCH1 0.000 DMP O4 O OH1 0.000 DMP HO4 H HOH1 0.000 DMP C3 C CH1 0.000 DMP H3 H HCH1 0.000 DMP C30 C CH2 0.000 DMP H301 H HCH2 0.000 DMP H302 H HCH2 0.000 DMP C31 C CR6 0.000 DMP C32 C CR16 0.000 DMP H32 H HCR6 0.000 DMP C33 C CR16 0.000 DMP H33 H HCR6 0.000 DMP C34 C CR16 0.000 DMP H34 H HCR6 0.000 DMP C35 C CR16 0.000 DMP H35 H HCR6 0.000 DMP C36 C CR16 0.000 DMP H36 H HCR6 0.000 DMP N2 N N 0.000 DMP C20 C CH2 0.000 DMP H201 H HCH2 0.000 DMP H202 H HCH2 0.000 DMP C21 C CR6 0.000 DMP C22 C CR16 0.000 DMP H22 H HCR6 0.000 DMP C23 C CR16 0.000 DMP H23 H HCR6 0.000 DMP C24 C CR6 0.000 DMP C27 C CH2 0.000 DMP H271 H HCH2 0.000 DMP H272 H HCH2 0.000 DMP O27 O OH1 0.000 DMP HO27 H HOH1 0.000 DMP C25 C CR16 0.000 DMP H25 H HCR6 0.000 DMP C26 C CR16 0.000 DMP H26 H HCR6 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 DMP O1 n/a C1 START DMP C1 O1 N7 . DMP N7 C1 C6 . DMP C70 N7 C71 . DMP H701 C70 . . DMP H702 C70 . . DMP C71 C70 C72 . DMP C72 C71 C73 . DMP H72 C72 . . DMP C73 C72 C74 . DMP H73 C73 . . DMP C74 C73 C75 . DMP C77 C74 O77 . DMP H771 C77 . . DMP H772 C77 . . DMP O77 C77 HO77 . DMP HO77 O77 . . DMP C75 C74 C76 . DMP H75 C75 . . DMP C76 C75 H76 . DMP H76 C76 . . DMP C6 N7 C5 . DMP H6 C6 . . DMP C60 C6 C61 . DMP H601 C60 . . DMP H602 C60 . . DMP C61 C60 C62 . DMP C62 C61 C63 . DMP H62 C62 . . DMP C63 C62 C64 . DMP H63 C63 . . DMP C64 C63 C65 . DMP H64 C64 . . DMP C65 C64 C66 . DMP H65 C65 . . DMP C66 C65 H66 . DMP H66 C66 . . DMP C5 C6 C4 . DMP H5 C5 . . DMP O5 C5 HO5 . DMP HO5 O5 . . DMP C4 C5 C3 . DMP H4 C4 . . DMP O4 C4 HO4 . DMP HO4 O4 . . DMP C3 C4 N2 . DMP H3 C3 . . DMP C30 C3 C31 . DMP H301 C30 . . DMP H302 C30 . . DMP C31 C30 C32 . DMP C32 C31 C33 . DMP H32 C32 . . DMP C33 C32 C34 . DMP H33 C33 . . DMP C34 C33 C35 . DMP H34 C34 . . DMP C35 C34 C36 . DMP H35 C35 . . DMP C36 C35 H36 . DMP H36 C36 . . DMP N2 C3 C20 . DMP C20 N2 C21 . DMP H201 C20 . . DMP H202 C20 . . DMP C21 C20 C22 . DMP C22 C21 C23 . DMP H22 C22 . . DMP C23 C22 C24 . DMP H23 C23 . . DMP C24 C23 C25 . DMP C27 C24 O27 . DMP H271 C27 . . DMP H272 C27 . . DMP O27 C27 HO27 . DMP HO27 O27 . . DMP C25 C24 C26 . DMP H25 C25 . . DMP C26 C25 H26 . DMP H26 C26 . END DMP C1 N2 . ADD DMP C21 C26 . ADD DMP C31 C36 . ADD DMP C61 C66 . ADD DMP C71 C76 . 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 DMP C1 O1 coval 1.410 0.020 DMP C1 N2 coval 1.330 0.020 DMP N7 C1 coval 1.330 0.020 DMP C70 N7 coval 1.450 0.020 DMP H701 C70 coval 1.090 0.020 DMP H702 C70 coval 1.090 0.020 DMP C71 C70 coval 1.511 0.020 DMP C71 C76 coval 1.390 0.020 DMP C72 C71 coval 1.390 0.020 DMP H72 C72 coval 1.090 0.020 DMP C73 C72 coval 1.390 0.020 DMP H73 C73 coval 1.090 0.020 DMP C74 C73 coval 1.390 0.020 DMP C77 C74 coval 1.511 0.020 DMP H771 C77 coval 1.090 0.020 DMP H772 C77 coval 1.090 0.020 DMP O77 C77 coval 1.410 0.020 DMP HO77 O77 coval 0.980 0.020 DMP C75 C74 coval 1.390 0.020 DMP H75 C75 coval 1.090 0.020 DMP C76 C75 coval 1.390 0.020 DMP H76 C76 coval 1.090 0.020 DMP C6 N7 coval 1.450 0.020 DMP H6 C6 coval 1.090 0.020 DMP C60 C6 coval 1.524 0.020 DMP H601 C60 coval 1.090 0.020 DMP H602 C60 coval 1.090 0.020 DMP C61 C60 coval 1.511 0.020 DMP C61 C66 coval 1.390 0.020 DMP C62 C61 coval 1.390 0.020 DMP H62 C62 coval 1.090 0.020 DMP C63 C62 coval 1.390 0.020 DMP H63 C63 coval 1.090 0.020 DMP C64 C63 coval 1.390 0.020 DMP H64 C64 coval 1.090 0.020 DMP C65 C64 coval 1.390 0.020 DMP H65 C65 coval 1.090 0.020 DMP C66 C65 coval 1.390 0.020 DMP H66 C66 coval 1.090 0.020 DMP C5 C6 coval 1.524 0.020 DMP H5 C5 coval 1.090 0.020 DMP O5 C5 coval 1.410 0.020 DMP HO5 O5 coval 0.980 0.020 DMP C4 C5 coval 1.524 0.020 DMP H4 C4 coval 1.090 0.020 DMP O4 C4 coval 1.410 0.020 DMP HO4 O4 coval 0.980 0.020 DMP C3 C4 coval 1.524 0.020 DMP H3 C3 coval 1.090 0.020 DMP C30 C3 coval 1.524 0.020 DMP H301 C30 coval 1.090 0.020 DMP H302 C30 coval 1.090 0.020 DMP C31 C30 coval 1.511 0.020 DMP C31 C36 coval 1.390 0.020 DMP C32 C31 coval 1.390 0.020 DMP H32 C32 coval 1.090 0.020 DMP C33 C32 coval 1.390 0.020 DMP H33 C33 coval 1.090 0.020 DMP C34 C33 coval 1.390 0.020 DMP H34 C34 coval 1.090 0.020 DMP C35 C34 coval 1.390 0.020 DMP H35 C35 coval 1.090 0.020 DMP C36 C35 coval 1.390 0.020 DMP H36 C36 coval 1.090 0.020 DMP N2 C3 coval 1.450 0.020 DMP C20 N2 coval 1.450 0.020 DMP H201 C20 coval 1.090 0.020 DMP H202 C20 coval 1.090 0.020 DMP C21 C20 coval 1.511 0.020 DMP C21 C26 coval 1.390 0.020 DMP C22 C21 coval 1.390 0.020 DMP H22 C22 coval 1.090 0.020 DMP C23 C22 coval 1.390 0.020 DMP H23 C23 coval 1.090 0.020 DMP C24 C23 coval 1.390 0.020 DMP C27 C24 coval 1.511 0.020 DMP H271 C27 coval 1.090 0.020 DMP H272 C27 coval 1.090 0.020 DMP O27 C27 coval 1.410 0.020 DMP HO27 O27 coval 0.980 0.020 DMP C25 C24 coval 1.390 0.020 DMP H25 C25 coval 1.090 0.020 DMP C26 C25 coval 1.390 0.020 DMP H26 C26 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 DMP O1 C1 N7 123.000 3.000 DMP O1 C1 N2 123.000 3.000 DMP N7 C1 N2 120.000 3.000 DMP C1 N7 C70 127.000 3.000 DMP C1 N7 C6 121.000 3.000 DMP C70 N7 C6 112.000 3.000 DMP N7 C70 H701 109.470 3.000 DMP N7 C70 H702 109.470 3.000 DMP N7 C70 C71 109.470 3.000 DMP H701 C70 H702 107.900 3.000 DMP H701 C70 C71 109.470 3.000 DMP H702 C70 C71 109.470 3.000 DMP C70 C71 C72 120.000 3.000 DMP C70 C71 C76 120.000 3.000 DMP C72 C71 C76 120.000 3.000 DMP C71 C72 H72 120.000 3.000 DMP C71 C72 C73 120.000 3.000 DMP H72 C72 C73 120.000 3.000 DMP C72 C73 H73 120.000 3.000 DMP C72 C73 C74 120.000 3.000 DMP H73 C73 C74 120.000 3.000 DMP C73 C74 C77 120.000 3.000 DMP C73 C74 C75 120.000 3.000 DMP C77 C74 C75 120.000 3.000 DMP C74 C77 H771 109.470 3.000 DMP C74 C77 H772 109.470 3.000 DMP C74 C77 O77 109.500 3.000 DMP H771 C77 H772 107.900 3.000 DMP H771 C77 O77 109.470 3.000 DMP H772 C77 O77 109.470 3.000 DMP C77 O77 HO77 109.470 3.000 DMP C74 C75 H75 120.000 3.000 DMP C74 C75 C76 120.000 3.000 DMP H75 C75 C76 120.000 3.000 DMP C75 C76 H76 120.000 3.000 DMP C75 C76 C71 120.000 3.000 DMP H76 C76 C71 120.000 3.000 DMP N7 C6 H6 109.470 3.000 DMP N7 C6 C60 105.000 3.000 DMP N7 C6 C5 105.000 3.000 DMP H6 C6 C60 108.340 3.000 DMP H6 C6 C5 108.340 3.000 DMP C60 C6 C5 111.000 3.000 DMP C6 C60 H601 109.470 3.000 DMP C6 C60 H602 109.470 3.000 DMP C6 C60 C61 109.470 3.000 DMP H601 C60 H602 107.900 3.000 DMP H601 C60 C61 109.470 3.000 DMP H602 C60 C61 109.470 3.000 DMP C60 C61 C62 120.000 3.000 DMP C60 C61 C66 120.000 3.000 DMP C62 C61 C66 120.000 3.000 DMP C61 C62 H62 120.000 3.000 DMP C61 C62 C63 120.000 3.000 DMP H62 C62 C63 120.000 3.000 DMP C62 C63 H63 120.000 3.000 DMP C62 C63 C64 120.000 3.000 DMP H63 C63 C64 120.000 3.000 DMP C63 C64 H64 120.000 3.000 DMP C63 C64 C65 120.000 3.000 DMP H64 C64 C65 120.000 3.000 DMP C64 C65 H65 120.000 3.000 DMP C64 C65 C66 120.000 3.000 DMP H65 C65 C66 120.000 3.000 DMP C65 C66 H66 120.000 3.000 DMP C65 C66 C61 120.000 3.000 DMP H66 C66 C61 120.000 3.000 DMP C6 C5 H5 108.340 3.000 DMP C6 C5 O5 109.470 3.000 DMP C6 C5 C4 111.000 3.000 DMP H5 C5 O5 109.470 3.000 DMP H5 C5 C4 108.340 3.000 DMP O5 C5 C4 109.470 3.000 DMP C5 O5 HO5 109.470 3.000 DMP C5 C4 H4 108.340 3.000 DMP C5 C4 O4 109.470 3.000 DMP C5 C4 C3 111.000 3.000 DMP H4 C4 O4 109.470 3.000 DMP H4 C4 C3 108.340 3.000 DMP O4 C4 C3 109.470 3.000 DMP C4 O4 HO4 109.470 3.000 DMP C4 C3 H3 108.340 3.000 DMP C4 C3 C30 111.000 3.000 DMP C4 C3 N2 105.000 3.000 DMP H3 C3 C30 108.340 3.000 DMP H3 C3 N2 109.470 3.000 DMP C30 C3 N2 105.000 3.000 DMP C3 C30 H301 109.470 3.000 DMP C3 C30 H302 109.470 3.000 DMP C3 C30 C31 109.470 3.000 DMP H301 C30 H302 107.900 3.000 DMP H301 C30 C31 109.470 3.000 DMP H302 C30 C31 109.470 3.000 DMP C30 C31 C32 120.000 3.000 DMP C30 C31 C36 120.000 3.000 DMP C32 C31 C36 120.000 3.000 DMP C31 C32 H32 120.000 3.000 DMP C31 C32 C33 120.000 3.000 DMP H32 C32 C33 120.000 3.000 DMP C32 C33 H33 120.000 3.000 DMP C32 C33 C34 120.000 3.000 DMP H33 C33 C34 120.000 3.000 DMP C33 C34 H34 120.000 3.000 DMP C33 C34 C35 120.000 3.000 DMP H34 C34 C35 120.000 3.000 DMP C34 C35 H35 120.000 3.000 DMP C34 C35 C36 120.000 3.000 DMP H35 C35 C36 120.000 3.000 DMP C35 C36 H36 120.000 3.000 DMP C35 C36 C31 120.000 3.000 DMP H36 C36 C31 120.000 3.000 DMP C3 N2 C20 112.000 3.000 DMP C3 N2 C1 121.000 3.000 DMP C20 N2 C1 127.000 3.000 DMP N2 C20 H201 109.470 3.000 DMP N2 C20 H202 109.470 3.000 DMP N2 C20 C21 109.470 3.000 DMP H201 C20 H202 107.900 3.000 DMP H201 C20 C21 109.470 3.000 DMP H202 C20 C21 109.470 3.000 DMP C20 C21 C22 120.000 3.000 DMP C20 C21 C26 120.000 3.000 DMP C22 C21 C26 120.000 3.000 DMP C21 C22 H22 120.000 3.000 DMP C21 C22 C23 120.000 3.000 DMP H22 C22 C23 120.000 3.000 DMP C22 C23 H23 120.000 3.000 DMP C22 C23 C24 120.000 3.000 DMP H23 C23 C24 120.000 3.000 DMP C23 C24 C27 120.000 3.000 DMP C23 C24 C25 120.000 3.000 DMP C27 C24 C25 120.000 3.000 DMP C24 C27 H271 109.470 3.000 DMP C24 C27 H272 109.470 3.000 DMP C24 C27 O27 109.500 3.000 DMP H271 C27 H272 107.900 3.000 DMP H271 C27 O27 109.470 3.000 DMP H272 C27 O27 109.470 3.000 DMP C27 O27 HO27 109.470 3.000 DMP C24 C25 H25 120.000 3.000 DMP C24 C25 C26 120.000 3.000 DMP H25 C25 C26 120.000 3.000 DMP C25 C26 H26 120.000 3.000 DMP C25 C26 C21 120.000 3.000 DMP H26 C26 C21 120.000 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 DMP CONST_1 O1 C1 N7 C6 180.000 0.000 0 DMP var_1 C1 N7 C70 C71 137.128 20.000 1 DMP var_2 N7 C70 C71 C72 139.273 20.000 2 DMP var_3 N7 C70 C71 C76 -43.468 20.000 2 DMP CONST_2 C70 C71 C72 C73 180.000 0.000 0 DMP CONST_3 C71 C72 C73 C74 0.000 0.000 0 DMP CONST_4 C72 C73 C74 C75 0.000 0.000 0 DMP var_4 C73 C74 C77 O77 -51.533 20.000 2 DMP var_5 C74 C77 O77 HO77 0.000 20.000 1 DMP CONST_5 C73 C74 C75 C76 0.000 0.000 0 DMP CONST_6 C74 C75 C76 C71 0.000 0.000 0 DMP var_6 C1 N7 C6 C5 -61.152 20.000 3 DMP var_7 N7 C6 C60 C61 66.801 20.000 3 DMP var_8 C6 C60 C61 C62 67.062 20.000 2 DMP var_9 C6 C60 C61 C66 -105.940 20.000 2 DMP CONST_7 C60 C61 C62 C63 180.000 0.000 0 DMP CONST_8 C61 C62 C63 C64 0.000 0.000 0 DMP CONST_9 C62 C63 C64 C65 0.000 0.000 0 DMP CONST_10 C63 C64 C65 C66 0.000 0.000 0 DMP CONST_11 C64 C65 C66 C61 0.000 0.000 0 DMP var_10 N7 C6 C5 C4 69.590 20.000 3 DMP var_11 C6 C5 O5 HO5 0.000 20.000 1 DMP var_12 C6 C5 C4 C3 -69.911 20.000 3 DMP var_13 C5 C4 O4 HO4 0.000 20.000 1 DMP var_14 C5 C4 C3 N2 71.218 20.000 3 DMP var_15 C4 C3 C30 C31 -155.596 20.000 3 DMP var_16 C3 C30 C31 C32 -107.300 20.000 2 DMP var_17 C3 C30 C31 C36 71.706 20.000 2 DMP CONST_12 C30 C31 C32 C33 180.000 0.000 0 DMP CONST_13 C31 C32 C33 C34 0.000 0.000 0 DMP CONST_14 C32 C33 C34 C35 0.000 0.000 0 DMP CONST_15 C33 C34 C35 C36 0.000 0.000 0 DMP CONST_16 C34 C35 C36 C31 0.000 0.000 0 DMP var_18 C4 C3 N2 C20 127.732 20.000 3 DMP var_19 C4 C3 N2 C1 -64.172 20.000 3 DMP var_20 C3 N2 C20 C21 -53.374 20.000 1 DMP var_21 N2 C20 C21 C22 -44.169 20.000 2 DMP var_22 N2 C20 C21 C26 139.300 20.000 2 DMP CONST_17 C20 C21 C22 C23 180.000 0.000 0 DMP CONST_18 C21 C22 C23 C24 0.000 0.000 0 DMP CONST_19 C22 C23 C24 C25 0.000 0.000 0 DMP var_23 C23 C24 C27 O27 124.742 20.000 2 DMP var_24 C24 C27 O27 HO27 0.000 20.000 1 DMP CONST_20 C23 C24 C25 C26 0.000 0.000 0 DMP CONST_21 C24 C25 C26 C21 0.000 0.000 0 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 DMP chir_01 C3 C4 C30 N2 negativ DMP chir_02 C4 C3 C5 O4 negativ DMP chir_03 C5 C4 C6 O5 positiv DMP chir_04 C6 C5 C60 N7 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 DMP plan-1 C1 0.020 DMP plan-1 N2 0.020 DMP plan-1 N7 0.020 DMP plan-1 O1 0.020 DMP plan-2 C21 0.020 DMP plan-2 C20 0.020 DMP plan-2 C22 0.020 DMP plan-2 C26 0.020 DMP plan-2 C23 0.020 DMP plan-2 C24 0.020 DMP plan-2 C25 0.020 DMP plan-3 C31 0.020 DMP plan-3 C30 0.020 DMP plan-3 C32 0.020 DMP plan-3 C36 0.020 DMP plan-3 C33 0.020 DMP plan-3 C34 0.020 DMP plan-3 C35 0.020 DMP plan-4 C61 0.020 DMP plan-4 C60 0.020 DMP plan-4 C62 0.020 DMP plan-4 C66 0.020 DMP plan-4 C63 0.020 DMP plan-4 C64 0.020 DMP plan-4 C65 0.020 DMP plan-5 C71 0.020 DMP plan-5 C70 0.020 DMP plan-5 C72 0.020 DMP plan-5 C76 0.020 DMP plan-5 C73 0.020 DMP plan-5 C74 0.020 DMP plan-5 C75 0.020 DMP plan-6 N2 0.020 DMP plan-6 C1 0.020 DMP plan-6 C3 0.020 DMP plan-6 C20 0.020 DMP plan-7 N7 0.020 DMP plan-7 C1 0.020 DMP plan-7 C6 0.020 DMP plan-7 C70 0.020 # data_comp_GAC # 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 GAC O6D O OH1 0.000 GAC HOD6 H HOH1 0.000 GAC C6D C CH2 0.000 GAC H6D1 H HCH2 0.000 GAC H6D2 H HCH2 0.000 GAC C5D C CH1 0.000 GAC H5D H HCH1 0.000 GAC O5D O O2 0.000 GAC C4D C CH1 0.000 GAC H4D H HCH1 0.000 GAC C3D C CH1 0.000 GAC H3D H HCH1 0.000 GAC O3D O OH1 0.000 GAC HOD3 H HOH1 0.000 GAC C2D C CH1 0.000 GAC H2D H HCH1 0.000 GAC O2D O OH1 0.000 GAC HOD2 H HOH1 0.000 GAC C1D C CH1 0.000 GAC H1D H HCH1 0.000 GAC O1D O OH1 0.000 GAC HOD1 H HOH1 0.000 GAC O4D O O2 0.000 GAC C1C C CH1 0.000 GAC H1C H HCH1 0.000 GAC C2C C CH1 0.000 GAC H2C H HCH1 0.000 GAC O2C O OH1 0.000 GAC HOC2 H HOH1 0.000 GAC C3C C CH1 0.000 GAC H3C H HCH1 0.000 GAC O3C O OH1 0.000 GAC HOC3 H HOH1 0.000 GAC C4C C CH1 0.000 GAC H4C H HCH1 0.000 GAC C5C C CH1 0.000 GAC H5C H HCH1 0.000 GAC O5C O O2 0.000 GAC C6C C CH2 0.000 GAC H6C1 H HCH2 0.000 GAC H6C2 H HCH2 0.000 GAC O6C O OH1 0.000 GAC HOC6 H HOH1 0.000 GAC O4C O O2 0.000 GAC C1B C CH1 0.000 GAC H1B H HCH1 0.000 GAC C2B C CH1 0.000 GAC H2B H HCH1 0.000 GAC O2B O OH1 0.000 GAC HOB2 H HOH1 0.000 GAC C3B C CH1 0.000 GAC H3B H HCH1 0.000 GAC O3B O OH1 0.000 GAC HOB3 H HOH1 0.000 GAC C4B C CH1 0.000 GAC H4B H HCH1 0.000 GAC C5B C CH1 0.000 GAC H5B H HCH1 0.000 GAC O5B O O2 0.000 GAC C6B C CH3 0.000 GAC H6B3 H HCH3 0.000 GAC H6B2 H HCH3 0.000 GAC H6B1 H HCH3 0.000 GAC N4B N NT2 0.000 GAC HN41 H HNT2 0.000 GAC HN42 H HNT2 0.000 GAC C1A C CH1 0.000 GAC H1A H HCH1 0.000 GAC C2A C CH1 0.000 GAC H2A H HCH1 0.000 GAC O2A O OH1 0.000 GAC HOA2 H HOH1 0.000 GAC C3A C CH1 0.000 GAC H3A H HCH1 0.000 GAC O3A O OH1 0.000 GAC HOA3 H HOH1 0.000 GAC C4A C CH1 0.000 GAC H4A H HCH1 0.000 GAC O4A O OH1 0.000 GAC HOA4 H HOH1 0.000 GAC C5A C CH1 0.000 GAC H5A H HCH1 0.000 GAC C7A C CH2 0.000 GAC H7A2 H HCH2 0.000 GAC H7A1 H HCH2 0.000 GAC C6A C CH2 0.000 GAC H6A1 H HCH2 0.000 GAC H6A2 H HCH2 0.000 GAC O6A O OH1 0.000 GAC HOA6 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type GAC O6D . . C6D START GAC HOD6 O6D . . . GAC C6D O6D . C5D . GAC H6D1 C6D . . . GAC H6D2 C6D . . . GAC C5D C6D . C4D . GAC H5D C5D . . . GAC O5D C5D . . . GAC C4D C5D . O4D . GAC H4D C4D . . . GAC C3D C4D . C2D . GAC H3D C3D . . . GAC O3D C3D . HOD3 . GAC HOD3 O3D . . . GAC C2D C3D . C1D . GAC H2D C2D . . . GAC O2D C2D . HOD2 . GAC HOD2 O2D . . . GAC C1D C2D . O1D . GAC H1D C1D . . . GAC O1D C1D . HOD1 . GAC HOD1 O1D . . . GAC O4D C4D . C1C . GAC C1C O4D . C2C . GAC H1C C1C . . . GAC C2C C1C . C3C . GAC H2C C2C . . . GAC O2C C2C . HOC2 . GAC HOC2 O2C . . . GAC C3C C2C . C4C . GAC H3C C3C . . . GAC O3C C3C . HOC3 . GAC HOC3 O3C . . . GAC C4C C3C . O4C . GAC H4C C4C . . . GAC C5C C4C . C6C . GAC H5C C5C . . . GAC O5C C5C . . . GAC C6C C5C . O6C . GAC H6C1 C6C . . . GAC H6C2 C6C . . . GAC O6C C6C . HOC6 . GAC HOC6 O6C . . . GAC O4C C4C . C1B . GAC C1B O4C . C2B . GAC H1B C1B . . . GAC C2B C1B . C3B . GAC H2B C2B . . . GAC O2B C2B . HOB2 . GAC HOB2 O2B . . . GAC C3B C2B . C4B . GAC H3B C3B . . . GAC O3B C3B . HOB3 . GAC HOB3 O3B . . . GAC C4B C3B . N4B . GAC H4B C4B . . . GAC C5B C4B . C6B . GAC H5B C5B . . . GAC O5B C5B . . . GAC C6B C5B . H6B1 . GAC H6B3 C6B . . . GAC H6B2 C6B . . . GAC H6B1 C6B . . . GAC N4B C4B . C1A . GAC HN41 N4B . . . GAC HN42 N4B . . . GAC C1A N4B . C2A . GAC H1A C1A . . . GAC C2A C1A . C3A . GAC H2A C2A . . . GAC O2A C2A . HOA2 . GAC HOA2 O2A . . . GAC C3A C2A . C4A . GAC H3A C3A . . . GAC O3A C3A . HOA3 . GAC HOA3 O3A . . . GAC C4A C3A . C5A . GAC H4A C4A . . . GAC O4A C4A . HOA4 . GAC HOA4 O4A . . . GAC C5A C4A . C6A . GAC H5A C5A . . . GAC C7A C5A . H7A1 . GAC H7A2 C7A . . . GAC H7A1 C7A . . . GAC C6A C5A . O6A . GAC H6A1 C6A . . . GAC H6A2 C6A . . . GAC O6A C6A . HOA6 . GAC HOA6 O6A . . END 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 GAC HOD6 O6D coval 0.980 0.020 GAC C6D O6D coval 1.410 0.020 GAC H6D1 C6D coval 1.090 0.020 GAC H6D2 C6D coval 1.090 0.020 GAC C5D C6D coval 1.524 0.020 GAC H5D C5D coval 1.090 0.020 GAC O5D C5D coval 1.410 0.020 GAC C4D C5D coval 1.524 0.020 GAC H4D C4D coval 1.090 0.020 GAC C3D C4D coval 1.524 0.020 GAC H3D C3D coval 1.090 0.020 GAC O3D C3D coval 1.410 0.020 GAC HOD3 O3D coval 0.980 0.020 GAC C2D C3D coval 1.524 0.020 GAC H2D C2D coval 1.090 0.020 GAC O2D C2D coval 1.410 0.020 GAC HOD2 O2D coval 0.980 0.020 GAC C1D C2D coval 1.524 0.020 GAC C1D O5D coval 1.410 0.020 GAC H1D C1D coval 1.090 0.020 GAC O1D C1D coval 1.410 0.020 GAC HOD1 O1D coval 0.980 0.020 GAC O4D C4D coval 1.410 0.020 GAC C1C O4D coval 1.410 0.020 GAC C1C O5C coval 1.410 0.020 GAC H1C C1C coval 1.090 0.020 GAC C2C C1C coval 1.524 0.020 GAC H2C C2C coval 1.090 0.020 GAC O2C C2C coval 1.410 0.020 GAC HOC2 O2C coval 0.980 0.020 GAC C3C C2C coval 1.524 0.020 GAC H3C C3C coval 1.090 0.020 GAC O3C C3C coval 1.410 0.020 GAC HOC3 O3C coval 0.980 0.020 GAC C4C C3C coval 1.524 0.020 GAC H4C C4C coval 1.090 0.020 GAC C5C C4C coval 1.524 0.020 GAC H5C C5C coval 1.090 0.020 GAC O5C C5C coval 1.410 0.020 GAC C6C C5C coval 1.524 0.020 GAC H6C1 C6C coval 1.090 0.020 GAC H6C2 C6C coval 1.090 0.020 GAC O6C C6C coval 1.410 0.020 GAC HOC6 O6C coval 0.980 0.020 GAC O4C C4C coval 1.410 0.020 GAC C1B O4C coval 1.410 0.020 GAC C1B O5B coval 1.410 0.020 GAC H1B C1B coval 1.090 0.020 GAC C2B C1B coval 1.524 0.020 GAC H2B C2B coval 1.090 0.020 GAC O2B C2B coval 1.410 0.020 GAC HOB2 O2B coval 0.980 0.020 GAC C3B C2B coval 1.524 0.020 GAC H3B C3B coval 1.090 0.020 GAC O3B C3B coval 1.410 0.020 GAC HOB3 O3B coval 0.980 0.020 GAC C4B C3B coval 1.524 0.020 GAC H4B C4B coval 1.090 0.020 GAC C5B C4B coval 1.524 0.020 GAC H5B C5B coval 1.090 0.020 GAC O5B C5B coval 1.410 0.020 GAC C6B C5B coval 1.524 0.020 GAC H6B3 C6B coval 1.090 0.020 GAC H6B2 C6B coval 1.090 0.020 GAC H6B1 C6B coval 1.090 0.020 GAC N4B C4B coval 1.465 0.020 GAC HN41 N4B coval 1.040 0.020 GAC HN42 N4B coval 1.040 0.020 GAC C1A N4B coval 1.465 0.020 GAC C1A C7A coval 1.524 0.020 GAC H1A C1A coval 1.090 0.020 GAC C2A C1A coval 1.524 0.020 GAC H2A C2A coval 1.090 0.020 GAC O2A C2A coval 1.410 0.020 GAC HOA2 O2A coval 0.980 0.020 GAC C3A C2A coval 1.524 0.020 GAC H3A C3A coval 1.090 0.020 GAC O3A C3A coval 1.410 0.020 GAC HOA3 O3A coval 0.980 0.020 GAC C4A C3A coval 1.524 0.020 GAC H4A C4A coval 1.090 0.020 GAC O4A C4A coval 1.410 0.020 GAC HOA4 O4A coval 0.980 0.020 GAC C5A C4A coval 1.524 0.020 GAC H5A C5A coval 1.090 0.020 GAC C7A C5A coval 1.524 0.020 GAC H7A2 C7A coval 1.090 0.020 GAC H7A1 C7A coval 1.090 0.020 GAC C6A C5A coval 1.524 0.020 GAC H6A1 C6A coval 1.090 0.020 GAC H6A2 C6A coval 1.090 0.020 GAC O6A C6A coval 1.410 0.020 GAC HOA6 O6A coval 0.980 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 GAC HOD6 O6D C6D 109.470 3.000 GAC O6D C6D H6D1 109.470 3.000 GAC O6D C6D H6D2 109.470 3.000 GAC O6D C6D C5D 109.470 3.000 GAC H6D1 C6D H6D2 107.900 3.000 GAC H6D1 C6D C5D 109.470 3.000 GAC H6D2 C6D C5D 109.470 3.000 GAC C6D C5D H5D 108.340 3.000 GAC C6D C5D O5D 109.470 3.000 GAC C6D C5D C4D 111.000 3.000 GAC H5D C5D O5D 109.470 3.000 GAC H5D C5D C4D 108.340 3.000 GAC O5D C5D C4D 109.470 3.000 GAC C5D O5D C1D 111.800 3.000 GAC C5D C4D H4D 108.340 3.000 GAC C5D C4D C3D 111.000 3.000 GAC C5D C4D O4D 109.470 3.000 GAC H4D C4D C3D 108.340 3.000 GAC H4D C4D O4D 109.470 3.000 GAC C3D C4D O4D 109.470 3.000 GAC C4D C3D H3D 108.340 3.000 GAC C4D C3D O3D 109.470 3.000 GAC C4D C3D C2D 111.000 3.000 GAC H3D C3D O3D 109.470 3.000 GAC H3D C3D C2D 108.340 3.000 GAC O3D C3D C2D 109.470 3.000 GAC C3D O3D HOD3 109.470 3.000 GAC C3D C2D H2D 108.340 3.000 GAC C3D C2D O2D 109.470 3.000 GAC C3D C2D C1D 111.000 3.000 GAC H2D C2D O2D 109.470 3.000 GAC H2D C2D C1D 108.340 3.000 GAC O2D C2D C1D 109.470 3.000 GAC C2D O2D HOD2 109.470 3.000 GAC C2D C1D H1D 108.340 3.000 GAC C2D C1D O1D 109.470 3.000 GAC C2D C1D O5D 109.470 3.000 GAC H1D C1D O1D 109.470 3.000 GAC H1D C1D O5D 109.470 3.000 GAC O1D C1D O5D 109.470 3.000 GAC C1D O1D HOD1 109.470 3.000 GAC C4D O4D C1C 111.800 3.000 GAC O4D C1C H1C 109.470 3.000 GAC O4D C1C C2C 109.470 3.000 GAC O4D C1C O5C 109.470 3.000 GAC H1C C1C C2C 108.340 3.000 GAC H1C C1C O5C 109.470 3.000 GAC C2C C1C O5C 109.470 3.000 GAC C1C C2C H2C 108.340 3.000 GAC C1C C2C O2C 109.470 3.000 GAC C1C C2C C3C 111.000 3.000 GAC H2C C2C O2C 109.470 3.000 GAC H2C C2C C3C 108.340 3.000 GAC O2C C2C C3C 109.470 3.000 GAC C2C O2C HOC2 109.470 3.000 GAC C2C C3C H3C 108.340 3.000 GAC C2C C3C O3C 109.470 3.000 GAC C2C C3C C4C 111.000 3.000 GAC H3C C3C O3C 109.470 3.000 GAC H3C C3C C4C 108.340 3.000 GAC O3C C3C C4C 109.470 3.000 GAC C3C O3C HOC3 109.470 3.000 GAC C3C C4C H4C 108.340 3.000 GAC C3C C4C C5C 111.000 3.000 GAC C3C C4C O4C 109.470 3.000 GAC H4C C4C C5C 108.340 3.000 GAC H4C C4C O4C 109.470 3.000 GAC C5C C4C O4C 109.470 3.000 GAC C4C C5C H5C 108.340 3.000 GAC C4C C5C O5C 109.470 3.000 GAC C4C C5C C6C 111.000 3.000 GAC H5C C5C O5C 109.470 3.000 GAC H5C C5C C6C 108.340 3.000 GAC O5C C5C C6C 109.470 3.000 GAC C5C O5C C1C 111.800 3.000 GAC C5C C6C H6C1 109.470 3.000 GAC C5C C6C H6C2 109.470 3.000 GAC C5C C6C O6C 109.470 3.000 GAC H6C1 C6C H6C2 107.900 3.000 GAC H6C1 C6C O6C 109.470 3.000 GAC H6C2 C6C O6C 109.470 3.000 GAC C6C O6C HOC6 109.470 3.000 GAC C4C O4C C1B 111.800 3.000 GAC O4C C1B H1B 109.470 3.000 GAC O4C C1B C2B 109.470 3.000 GAC O4C C1B O5B 109.470 3.000 GAC H1B C1B C2B 108.340 3.000 GAC H1B C1B O5B 109.470 3.000 GAC C2B C1B O5B 109.470 3.000 GAC C1B C2B H2B 108.340 3.000 GAC C1B C2B O2B 109.470 3.000 GAC C1B C2B C3B 111.000 3.000 GAC H2B C2B O2B 109.470 3.000 GAC H2B C2B C3B 108.340 3.000 GAC O2B C2B C3B 109.470 3.000 GAC C2B O2B HOB2 109.470 3.000 GAC C2B C3B H3B 108.340 3.000 GAC C2B C3B O3B 109.470 3.000 GAC C2B C3B C4B 111.000 3.000 GAC H3B C3B O3B 109.470 3.000 GAC H3B C3B C4B 108.340 3.000 GAC O3B C3B C4B 109.470 3.000 GAC C3B O3B HOB3 109.470 3.000 GAC C3B C4B H4B 108.340 3.000 GAC C3B C4B C5B 111.000 3.000 GAC C3B C4B N4B 109.500 3.000 GAC H4B C4B C5B 108.340 3.000 GAC H4B C4B N4B 109.500 3.000 GAC C5B C4B N4B 109.500 3.000 GAC C4B C5B H5B 108.340 3.000 GAC C4B C5B O5B 109.470 3.000 GAC C4B C5B C6B 111.000 3.000 GAC H5B C5B O5B 109.470 3.000 GAC H5B C5B C6B 108.340 3.000 GAC O5B C5B C6B 109.470 3.000 GAC C5B O5B C1B 111.800 3.000 GAC C5B C6B H6B3 109.470 3.000 GAC C5B C6B H6B2 109.470 3.000 GAC C5B C6B H6B1 109.470 3.000 GAC H6B3 C6B H6B2 109.470 3.000 GAC H6B3 C6B H6B1 109.470 3.000 GAC H6B2 C6B H6B1 109.470 3.000 GAC C4B N4B HN41 109.500 3.000 GAC C4B N4B HN42 109.500 3.000 GAC C4B N4B C1A 109.500 3.000 GAC HN41 N4B HN42 109.500 3.000 GAC HN41 N4B C1A 109.500 3.000 GAC HN42 N4B C1A 109.500 3.000 GAC N4B C1A H1A 109.500 3.000 GAC N4B C1A C2A 109.500 3.000 GAC N4B C1A C7A 109.500 3.000 GAC H1A C1A C2A 108.340 3.000 GAC H1A C1A C7A 108.340 3.000 GAC C2A C1A C7A 111.000 3.000 GAC C1A C2A H2A 108.340 3.000 GAC C1A C2A O2A 109.470 3.000 GAC C1A C2A C3A 111.000 3.000 GAC H2A C2A O2A 109.470 3.000 GAC H2A C2A C3A 108.340 3.000 GAC O2A C2A C3A 109.470 3.000 GAC C2A O2A HOA2 109.470 3.000 GAC C2A C3A H3A 108.340 3.000 GAC C2A C3A O3A 109.470 3.000 GAC C2A C3A C4A 111.000 3.000 GAC H3A C3A O3A 109.470 3.000 GAC H3A C3A C4A 108.340 3.000 GAC O3A C3A C4A 109.470 3.000 GAC C3A O3A HOA3 109.470 3.000 GAC C3A C4A H4A 108.340 3.000 GAC C3A C4A O4A 109.470 3.000 GAC C3A C4A C5A 111.000 3.000 GAC H4A C4A O4A 109.470 3.000 GAC H4A C4A C5A 108.340 3.000 GAC O4A C4A C5A 109.470 3.000 GAC C4A O4A HOA4 109.470 3.000 GAC C4A C5A H5A 108.340 3.000 GAC C4A C5A C7A 111.000 3.000 GAC C4A C5A C6A 111.000 3.000 GAC H5A C5A C7A 108.340 3.000 GAC H5A C5A C6A 108.340 3.000 GAC C7A C5A C6A 109.470 3.000 GAC C5A C7A H7A2 109.470 3.000 GAC C5A C7A H7A1 109.470 3.000 GAC C5A C7A C1A 111.000 3.000 GAC H7A2 C7A H7A1 107.900 3.000 GAC H7A2 C7A C1A 109.470 3.000 GAC H7A1 C7A C1A 109.470 3.000 GAC C5A C6A H6A1 109.470 3.000 GAC C5A C6A H6A2 109.470 3.000 GAC C5A C6A O6A 109.470 3.000 GAC H6A1 C6A H6A2 107.900 3.000 GAC H6A1 C6A O6A 109.470 3.000 GAC H6A2 C6A O6A 109.470 3.000 GAC C6A O6A HOA6 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 GAC var_1 O6D C6D C5D C4D 58.890 20.000 3 GAC var_2 C6D C5D O5D C1D -177.523 20.000 1 GAC var_3 C6D C5D C4D O4D 66.007 20.000 3 GAC var_4 C5D C4D C3D C2D 53.592 20.000 3 GAC var_5 C4D C3D O3D HOD3 119.486 20.000 1 GAC var_6 C4D C3D C2D C1D -54.902 20.000 3 GAC var_7 C3D C2D O2D HOD2 -69.984 20.000 1 GAC var_8 C3D C2D C1D O1D -59.153 20.000 3 GAC var_9 C3D C2D C1D O5D 59.183 20.000 3 GAC var_10 C2D C1D O1D HOD1 -178.734 20.000 1 GAC var_11 C5D C4D O4D C1C -112.096 20.000 1 GAC var_12 C4D O4D C1C C2C -133.872 20.000 1 GAC var_13 C4D O4D C1C O5C 105.701 20.000 1 GAC var_14 O4D C1C C2C C3C -63.670 20.000 3 GAC var_15 C1C C2C O2C HOC2 -44.239 20.000 1 GAC var_16 C1C C2C C3C C4C -52.072 20.000 3 GAC var_17 C2C C3C O3C HOC3 -29.845 20.000 1 GAC var_18 C2C C3C C4C O4C 166.518 20.000 3 GAC var_19 C3C C4C C5C C6C -171.973 20.000 3 GAC var_20 C4C C5C O5C C1C 59.711 20.000 1 GAC var_21 C4C C5C C6C O6C -170.465 20.000 3 GAC var_22 C5C C6C O6C HOC6 69.676 20.000 1 GAC var_23 C3C C4C O4C C1B 53.340 20.000 1 GAC var_24 C4C O4C C1B C2B -144.378 20.000 1 GAC var_25 C4C O4C C1B O5B 96.772 20.000 1 GAC var_26 O4C C1B C2B C3B -64.550 20.000 3 GAC var_27 C1B C2B O2B HOB2 -146.170 20.000 1 GAC var_28 C1B C2B C3B C4B -59.321 20.000 3 GAC var_29 C2B C3B O3B HOB3 -100.803 20.000 1 GAC var_30 C2B C3B C4B N4B -176.987 20.000 3 GAC var_31 C3B C4B C5B C6B -178.998 20.000 3 GAC var_32 C4B C5B O5B C1B 59.618 20.000 1 GAC var_33 C4B C5B C6B H6B1 168.822 20.000 1 GAC var_34 C3B C4B N4B C1A 125.368 20.000 1 GAC var_35 C4B N4B C1A C2A -136.731 20.000 1 GAC var_36 C4B N4B C1A C7A 99.575 20.000 1 GAC var_37 N4B C1A C2A C3A -68.593 20.000 3 GAC var_38 C1A C2A O2A HOA2 -165.272 20.000 1 GAC var_39 C1A C2A C3A C4A -63.440 20.000 3 GAC var_40 C2A C3A O3A HOA3 -163.612 20.000 1 GAC var_41 C2A C3A C4A C5A 59.860 20.000 3 GAC var_42 C3A C4A O4A HOA4 173.170 20.000 1 GAC var_43 C3A C4A C5A C6A -172.674 20.000 3 GAC var_44 C4A C5A C7A C1A 43.831 20.000 3 GAC var_45 C4A C5A C6A O6A 61.521 20.000 3 GAC var_46 C5A C6A O6A HOA6 -128.440 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 GAC chir_01 C1A C2A C7A N4B positiv GAC chir_02 C2A C1A C3A O2A negativ GAC chir_03 C3A C2A C4A O3A positiv GAC chir_04 C4A C3A C5A O4A negativ GAC chir_05 C5A C4A C6A C7A negativ GAC chir_06 C1B C2B O5B O4C positiv GAC chir_07 C2B C1B C3B O2B negativ GAC chir_08 C3B C2B C4B O3B positiv GAC chir_09 C4B C3B C5B N4B negativ GAC chir_10 C5B C4B C6B O5B negativ GAC chir_11 C1C C2C O5C O4D positiv GAC chir_12 C2C C1C C3C O2C negativ GAC chir_13 C3C C2C C4C O3C positiv GAC chir_14 C4C C3C C5C O4C negativ GAC chir_15 C5C C4C C6C O5C negativ GAC chir_16 C1D C2D O1D O5D negativ GAC chir_17 C2D C1D C3D O2D negativ GAC chir_18 C3D C2D C4D O3D positiv GAC chir_19 C4D C3D C5D O4D negativ GAC chir_20 C5D C4D C6D O5D negativ # data_comp_U0E # 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 U0E O6 O O 0.000 U0E C24 C C 0.000 U0E N5 N NH2 0.000 U0E HN52 H HNH2 0.000 U0E HN51 H HNH2 0.000 U0E C23 C CH1 0.000 U0E H23 H HCH1 0.000 U0E C25 C CH2 0.000 U0E H251 H HCH2 0.000 U0E H252 H HCH2 0.000 U0E C26 C CH2 0.000 U0E H261 H HCH2 0.000 U0E H262 H HCH2 0.000 U0E C27 C CH2 0.000 U0E H271 H HCH2 0.000 U0E H272 H HCH2 0.000 U0E N6 N NH1 0.000 U0E HN6 H HNH1 0.000 U0E C28 C C 0.000 U0E N8 N NH2 0.000 U0E HN82 H HNH2 0.000 U0E HN81 H HNH2 0.000 U0E N7 N NH1 0.000 U0E HN7 H HNH1 0.000 U0E N4 N NH1 0.000 U0E HN4 H HNH1 0.000 U0E C22 C C 0.000 U0E O5 O O 0.000 U0E C18 C CH1 0.000 U0E H18 H HCH1 0.000 U0E C19 C CH2 0.000 U0E H191 H HCH2 0.000 U0E H192 H HCH2 0.000 U0E C20 C CH2 0.000 U0E H201 H HCH2 0.000 U0E H202 H HCH2 0.000 U0E C21 C C 0.000 U0E O4 O O 0.000 U0E N3 N NH2 0.000 U0E HN32 H HNH2 0.000 U0E HN31 H HNH2 0.000 U0E N2 N NH1 0.000 U0E HN2 H HNH1 0.000 U0E C17 C C 0.000 U0E O3 O O 0.000 U0E C13 C CH1 0.000 U0E H13? H HCH1 0.000 U0E C14 C CH1 0.000 U0E H14 H HCH1 0.000 U0E C16 C CH3 0.000 U0E H163 H HCH3 0.000 U0E H162 H HCH3 0.000 U0E H161 H HCH3 0.000 U0E C15 C CH3 0.000 U0E H153 H HCH3 0.000 U0E H152 H HCH3 0.000 U0E H151 H HCH3 0.000 U0E C12 C CH2 0.000 U0E H121 H HCH2 0.000 U0E H122 H HCH2 0.000 U0E C11 C CH1 0.000 U0E H11? H HCH1 0.000 U0E O2 O OH1 0.000 U0E HO2 H HOH1 0.000 U0E C3 C CH1 0.000 U0E H3 H HCH1 0.000 U0E N1 N NH1 0.000 U0E HN1 H HNH1 0.000 U0E C2 C C 0.000 U0E O1 O O 0.000 U0E C1 C CH3 0.000 U0E H13 H HCH3 0.000 U0E H12 H HCH3 0.000 U0E H11 H HCH3 0.000 U0E C4 C CH2 0.000 U0E H41 H HCH2 0.000 U0E H42 H HCH2 0.000 U0E C5 C CH1 0.000 U0E H5 H HCH1 0.000 U0E C6 C CH2 0.000 U0E H61 H HCH2 0.000 U0E H62 H HCH2 0.000 U0E C7 C CH2 0.000 U0E H71 H HCH2 0.000 U0E H72 H HCH2 0.000 U0E C8 C CH2 0.000 U0E H81 H HCH2 0.000 U0E H82 H HCH2 0.000 U0E C9 C CH2 0.000 U0E H91 H HCH2 0.000 U0E H92 H HCH2 0.000 U0E C10 C CH2 0.000 U0E H102 H HCH2 0.000 U0E H101 H HCH2 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 U0E O6 n/a C24 START U0E C24 O6 C23 . U0E N5 C24 HN51 . U0E HN52 N5 . . U0E HN51 N5 . . U0E C23 C24 N4 . U0E H23 C23 . . U0E C25 C23 C26 . U0E H251 C25 . . U0E H252 C25 . . U0E C26 C25 C27 . U0E H261 C26 . . U0E H262 C26 . . U0E C27 C26 N6 . U0E H271 C27 . . U0E H272 C27 . . U0E N6 C27 C28 . U0E HN6 N6 . . U0E C28 N6 N7 . U0E N8 C28 HN81 . U0E HN82 N8 . . U0E HN81 N8 . . U0E N7 C28 HN7 . U0E HN7 N7 . . U0E N4 C23 C22 . U0E HN4 N4 . . U0E C22 N4 C18 . U0E O5 C22 . . U0E C18 C22 N2 . U0E H18 C18 . . U0E C19 C18 C20 . U0E H191 C19 . . U0E H192 C19 . . U0E C20 C19 C21 . U0E H201 C20 . . U0E H202 C20 . . U0E C21 C20 N3 . U0E O4 C21 . . U0E N3 C21 HN31 . U0E HN32 N3 . . U0E HN31 N3 . . U0E N2 C18 C17 . U0E HN2 N2 . . U0E C17 N2 C13 . U0E O3 C17 . . U0E C13 C17 C12 . U0E H13? C13 . . U0E C14 C13 C15 . U0E H14 C14 . . U0E C16 C14 H161 . U0E H163 C16 . . U0E H162 C16 . . U0E H161 C16 . . U0E C15 C14 H151 . U0E H153 C15 . . U0E H152 C15 . . U0E H151 C15 . . U0E C12 C13 C11 . U0E H121 C12 . . U0E H122 C12 . . U0E C11 C12 C3 . U0E H11? C11 . . U0E O2 C11 HO2 . U0E HO2 O2 . . U0E C3 C11 C4 . U0E H3 C3 . . U0E N1 C3 C2 . U0E HN1 N1 . . U0E C2 N1 C1 . U0E O1 C2 . . U0E C1 C2 H11 . U0E H13 C1 . . U0E H12 C1 . . U0E H11 C1 . . U0E C4 C3 C5 . U0E H41 C4 . . U0E H42 C4 . . U0E C5 C4 C6 . U0E H5 C5 . . U0E C6 C5 C7 . U0E H61 C6 . . U0E H62 C6 . . U0E C7 C6 C8 . U0E H71 C7 . . U0E H72 C7 . . U0E C8 C7 C9 . U0E H81 C8 . . U0E H82 C8 . . U0E C9 C8 C10 . U0E H91 C9 . . U0E H92 C9 . . U0E C10 C9 H101 . U0E H102 C10 . . U0E H101 C10 . END U0E C5 C10 . 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 U0E C24 O6 coval 1.310 0.020 U0E N5 C24 coval 1.332 0.020 U0E HN52 N5 coval 1.015 0.020 U0E HN51 N5 coval 1.015 0.020 U0E C23 C24 coval 1.500 0.020 U0E H23 C23 coval 1.090 0.020 U0E C25 C23 coval 1.524 0.020 U0E H251 C25 coval 1.090 0.020 U0E H252 C25 coval 1.090 0.020 U0E C26 C25 coval 1.524 0.020 U0E H261 C26 coval 1.090 0.020 U0E H262 C26 coval 1.090 0.020 U0E C27 C26 coval 1.524 0.020 U0E H271 C27 coval 1.090 0.020 U0E H272 C27 coval 1.090 0.020 U0E N6 C27 coval 1.450 0.020 U0E HN6 N6 coval 1.010 0.020 U0E C28 N6 coval 1.330 0.020 U0E N8 C28 coval 1.332 0.020 U0E HN82 N8 coval 1.015 0.020 U0E HN81 N8 coval 1.015 0.020 U0E N7 C28 coval 1.330 0.020 U0E HN7 N7 coval 1.010 0.020 U0E N4 C23 coval 1.450 0.020 U0E HN4 N4 coval 1.010 0.020 U0E C22 N4 coval 1.330 0.020 U0E O5 C22 coval 1.410 0.020 U0E C18 C22 coval 1.500 0.020 U0E H18 C18 coval 1.090 0.020 U0E C19 C18 coval 1.524 0.020 U0E H191 C19 coval 1.090 0.020 U0E H192 C19 coval 1.090 0.020 U0E C20 C19 coval 1.524 0.020 U0E H201 C20 coval 1.090 0.020 U0E H202 C20 coval 1.090 0.020 U0E C21 C20 coval 1.510 0.020 U0E O4 C21 coval 1.310 0.020 U0E N3 C21 coval 1.332 0.020 U0E HN32 N3 coval 1.015 0.020 U0E HN31 N3 coval 1.015 0.020 U0E N2 C18 coval 1.450 0.020 U0E HN2 N2 coval 1.010 0.020 U0E C17 N2 coval 1.330 0.020 U0E O3 C17 coval 1.310 0.020 U0E C13 C17 coval 1.500 0.020 U0E H13? C13 coval 1.090 0.020 U0E C14 C13 coval 1.524 0.020 U0E H14 C14 coval 1.090 0.020 U0E C16 C14 coval 1.524 0.020 U0E H163 C16 coval 1.090 0.020 U0E H162 C16 coval 1.090 0.020 U0E H161 C16 coval 1.090 0.020 U0E C15 C14 coval 1.524 0.020 U0E H153 C15 coval 1.090 0.020 U0E H152 C15 coval 1.090 0.020 U0E H151 C15 coval 1.090 0.020 U0E C12 C13 coval 1.524 0.020 U0E H121 C12 coval 1.090 0.020 U0E H122 C12 coval 1.090 0.020 U0E C11 C12 coval 1.524 0.020 U0E H11? C11 coval 1.090 0.020 U0E O2 C11 coval 1.410 0.020 U0E HO2 O2 coval 0.980 0.020 U0E C3 C11 coval 1.524 0.020 U0E H3 C3 coval 1.090 0.020 U0E N1 C3 coval 1.450 0.020 U0E HN1 N1 coval 1.010 0.020 U0E C2 N1 coval 1.330 0.020 U0E O1 C2 coval 1.410 0.020 U0E C1 C2 coval 1.500 0.020 U0E H13 C1 coval 1.090 0.020 U0E H12 C1 coval 1.090 0.020 U0E H11 C1 coval 1.090 0.020 U0E C4 C3 coval 1.524 0.020 U0E H41 C4 coval 1.090 0.020 U0E H42 C4 coval 1.090 0.020 U0E C5 C4 coval 1.524 0.020 U0E C5 C10 coval 1.524 0.020 U0E H5 C5 coval 1.090 0.020 U0E C6 C5 coval 1.524 0.020 U0E H61 C6 coval 1.090 0.020 U0E H62 C6 coval 1.090 0.020 U0E C7 C6 coval 1.524 0.020 U0E H71 C7 coval 1.090 0.020 U0E H72 C7 coval 1.090 0.020 U0E C8 C7 coval 1.524 0.020 U0E H81 C8 coval 1.090 0.020 U0E H82 C8 coval 1.090 0.020 U0E C9 C8 coval 1.524 0.020 U0E H91 C9 coval 1.090 0.020 U0E H92 C9 coval 1.090 0.020 U0E C10 C9 coval 1.524 0.020 U0E H102 C10 coval 1.090 0.020 U0E H101 C10 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 U0E O6 C24 N5 123.000 3.000 U0E O6 C24 C23 120.500 3.000 U0E N5 C24 C23 120.000 3.000 U0E C24 N5 HN52 120.000 3.000 U0E C24 N5 HN51 120.000 3.000 U0E HN52 N5 HN51 120.000 3.000 U0E C24 C23 H23 108.810 3.000 U0E C24 C23 C25 109.470 3.000 U0E C24 C23 N4 111.600 3.000 U0E H23 C23 C25 108.340 3.000 U0E H23 C23 N4 108.550 3.000 U0E C25 C23 N4 110.000 3.000 U0E C23 C25 H251 109.470 3.000 U0E C23 C25 H252 109.470 3.000 U0E C23 C25 C26 111.000 3.000 U0E H251 C25 H252 107.900 3.000 U0E H251 C25 C26 109.470 3.000 U0E H252 C25 C26 109.470 3.000 U0E C25 C26 H261 109.470 3.000 U0E C25 C26 H262 109.470 3.000 U0E C25 C26 C27 111.000 3.000 U0E H261 C26 H262 107.900 3.000 U0E H261 C26 C27 109.470 3.000 U0E H262 C26 C27 109.470 3.000 U0E C26 C27 H271 109.470 3.000 U0E C26 C27 H272 109.470 3.000 U0E C26 C27 N6 112.000 3.000 U0E H271 C27 H272 107.900 3.000 U0E H271 C27 N6 109.470 3.000 U0E H272 C27 N6 109.470 3.000 U0E C27 N6 HN6 118.500 3.000 U0E C27 N6 C28 121.500 3.000 U0E HN6 N6 C28 120.000 3.000 U0E N6 C28 N8 120.000 3.000 U0E N6 C28 N7 120.000 3.000 U0E N8 C28 N7 120.000 3.000 U0E C28 N8 HN82 120.000 3.000 U0E C28 N8 HN81 120.000 3.000 U0E HN82 N8 HN81 120.000 3.000 U0E C28 N7 HN7 120.000 3.000 U0E C23 N4 HN4 118.500 3.000 U0E C23 N4 C22 121.500 3.000 U0E HN4 N4 C22 120.000 3.000 U0E N4 C22 O5 123.000 3.000 U0E N4 C22 C18 116.500 3.000 U0E O5 C22 C18 120.500 3.000 U0E C22 C18 H18 108.810 3.000 U0E C22 C18 C19 109.470 3.000 U0E C22 C18 N2 111.600 3.000 U0E H18 C18 C19 108.340 3.000 U0E H18 C18 N2 108.550 3.000 U0E C19 C18 N2 110.000 3.000 U0E C18 C19 H191 109.470 3.000 U0E C18 C19 H192 109.470 3.000 U0E C18 C19 C20 111.000 3.000 U0E H191 C19 H192 107.900 3.000 U0E H191 C19 C20 109.470 3.000 U0E H192 C19 C20 109.470 3.000 U0E C19 C20 H201 109.470 3.000 U0E C19 C20 H202 109.470 3.000 U0E C19 C20 C21 109.470 3.000 U0E H201 C20 H202 107.900 3.000 U0E H201 C20 C21 109.470 3.000 U0E H202 C20 C21 109.470 3.000 U0E C20 C21 O4 120.500 3.000 U0E C20 C21 N3 116.500 3.000 U0E O4 C21 N3 123.000 3.000 U0E C21 N3 HN32 120.000 3.000 U0E C21 N3 HN31 120.000 3.000 U0E HN32 N3 HN31 120.000 3.000 U0E C18 N2 HN2 118.500 3.000 U0E C18 N2 C17 121.500 3.000 U0E HN2 N2 C17 120.000 3.000 U0E N2 C17 O3 123.000 3.000 U0E N2 C17 C13 116.500 3.000 U0E O3 C17 C13 120.500 3.000 U0E C17 C13 H13? 108.810 3.000 U0E C17 C13 C14 109.470 3.000 U0E C17 C13 C12 109.470 3.000 U0E H13? C13 C14 108.340 3.000 U0E H13? C13 C12 108.340 3.000 U0E C14 C13 C12 111.000 3.000 U0E C13 C14 H14 108.340 3.000 U0E C13 C14 C16 111.000 3.000 U0E C13 C14 C15 111.000 3.000 U0E H14 C14 C16 108.340 3.000 U0E H14 C14 C15 108.340 3.000 U0E C16 C14 C15 111.000 3.000 U0E C14 C16 H163 109.470 3.000 U0E C14 C16 H162 109.470 3.000 U0E C14 C16 H161 109.470 3.000 U0E H163 C16 H162 109.470 3.000 U0E H163 C16 H161 109.470 3.000 U0E H162 C16 H161 109.470 3.000 U0E C14 C15 H153 109.470 3.000 U0E C14 C15 H152 109.470 3.000 U0E C14 C15 H151 109.470 3.000 U0E H153 C15 H152 109.470 3.000 U0E H153 C15 H151 109.470 3.000 U0E H152 C15 H151 109.470 3.000 U0E C13 C12 H121 109.470 3.000 U0E C13 C12 H122 109.470 3.000 U0E C13 C12 C11 111.000 3.000 U0E H121 C12 H122 107.900 3.000 U0E H121 C12 C11 109.470 3.000 U0E H122 C12 C11 109.470 3.000 U0E C12 C11 H11? 108.340 3.000 U0E C12 C11 O2 109.470 3.000 U0E C12 C11 C3 111.000 3.000 U0E H11? C11 O2 109.470 3.000 U0E H11? C11 C3 108.340 3.000 U0E O2 C11 C3 109.470 3.000 U0E C11 O2 HO2 109.470 3.000 U0E C11 C3 H3 108.340 3.000 U0E C11 C3 N1 110.000 3.000 U0E C11 C3 C4 111.000 3.000 U0E H3 C3 N1 108.550 3.000 U0E H3 C3 C4 108.340 3.000 U0E N1 C3 C4 110.000 3.000 U0E C3 N1 HN1 118.500 3.000 U0E C3 N1 C2 121.500 3.000 U0E HN1 N1 C2 120.000 3.000 U0E N1 C2 O1 123.000 3.000 U0E N1 C2 C1 116.500 3.000 U0E O1 C2 C1 123.000 3.000 U0E C2 C1 H13 109.470 3.000 U0E C2 C1 H12 109.470 3.000 U0E C2 C1 H11 109.470 3.000 U0E H13 C1 H12 109.470 3.000 U0E H13 C1 H11 109.470 3.000 U0E H12 C1 H11 109.470 3.000 U0E C3 C4 H41 109.470 3.000 U0E C3 C4 H42 109.470 3.000 U0E C3 C4 C5 111.000 3.000 U0E H41 C4 H42 107.900 3.000 U0E H41 C4 C5 109.470 3.000 U0E H42 C4 C5 109.470 3.000 U0E C4 C5 H5 108.340 3.000 U0E C4 C5 C6 109.470 3.000 U0E C4 C5 C10 109.470 3.000 U0E H5 C5 C6 108.340 3.000 U0E H5 C5 C10 108.340 3.000 U0E C6 C5 C10 109.470 3.000 U0E C5 C6 H61 109.470 3.000 U0E C5 C6 H62 109.470 3.000 U0E C5 C6 C7 111.000 3.000 U0E H61 C6 H62 107.900 3.000 U0E H61 C6 C7 109.470 3.000 U0E H62 C6 C7 109.470 3.000 U0E C6 C7 H71 109.470 3.000 U0E C6 C7 H72 109.470 3.000 U0E C6 C7 C8 111.000 3.000 U0E H71 C7 H72 107.900 3.000 U0E H71 C7 C8 109.470 3.000 U0E H72 C7 C8 109.470 3.000 U0E C7 C8 H81 109.470 3.000 U0E C7 C8 H82 109.470 3.000 U0E C7 C8 C9 111.000 3.000 U0E H81 C8 H82 107.900 3.000 U0E H81 C8 C9 109.470 3.000 U0E H82 C8 C9 109.470 3.000 U0E C8 C9 H91 109.470 3.000 U0E C8 C9 H92 109.470 3.000 U0E C8 C9 C10 111.000 3.000 U0E H91 C9 H92 107.900 3.000 U0E H91 C9 C10 109.470 3.000 U0E H92 C9 C10 109.470 3.000 U0E C9 C10 H102 109.470 3.000 U0E C9 C10 H101 109.470 3.000 U0E C9 C10 C5 111.000 3.000 U0E H102 C10 H101 107.900 3.000 U0E H102 C10 C5 109.470 3.000 U0E H101 C10 C5 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 U0E CONST_1 O6 C24 N5 HN51 180.000 0.000 0 U0E var_1 O6 C24 C23 N4 -15.681 20.000 3 U0E var_2 C24 C23 C25 C26 155.893 20.000 3 U0E var_3 C23 C25 C26 C27 -166.303 20.000 3 U0E var_4 C25 C26 C27 N6 113.087 20.000 3 U0E var_5 C26 C27 N6 C28 -167.191 20.000 3 U0E CONST_2 C27 N6 C28 N7 0.000 0.000 0 U0E CONST_3 N6 C28 N8 HN81 180.000 0.000 0 U0E CONST_4 N6 C28 N7 HN7 180.000 0.000 0 U0E var_6 C24 C23 N4 C22 -125.419 20.000 3 U0E CONST_5 C23 N4 C22 C18 180.000 0.000 0 U0E var_7 N4 C22 C18 N2 137.457 20.000 3 U0E var_8 C22 C18 C19 C20 -29.359 20.000 3 U0E var_9 C18 C19 C20 C21 96.518 20.000 3 U0E var_10 C19 C20 C21 N3 10.086 20.000 3 U0E CONST_6 C20 C21 N3 HN31 180.000 0.000 0 U0E var_11 C22 C18 N2 C17 -132.014 20.000 3 U0E CONST_7 C18 N2 C17 C13 180.000 0.000 0 U0E var_12 N2 C17 C13 C12 143.098 20.000 3 U0E var_13 C17 C13 C14 C15 -31.930 20.000 3 U0E var_14 C13 C14 C16 H161 0.000 20.000 1 U0E var_15 C13 C14 C15 H151 0.000 20.000 1 U0E var_16 C17 C13 C12 C11 -84.276 20.000 3 U0E var_17 C13 C12 C11 C3 142.264 20.000 3 U0E var_18 C12 C11 O2 HO2 0.000 20.000 1 U0E var_19 C12 C11 C3 C4 -153.935 20.000 3 U0E var_20 C11 C3 N1 C2 -112.524 20.000 3 U0E CONST_8 C3 N1 C2 C1 180.000 0.000 0 U0E var_21 N1 C2 C1 H11 0.000 20.000 1 U0E var_22 C11 C3 C4 C5 -174.882 20.000 3 U0E var_23 C3 C4 C5 C6 -43.199 20.000 3 U0E var_24 C3 C4 C5 C10 79.345 20.000 3 U0E var_25 C4 C5 C6 C7 -178.837 20.000 3 U0E var_26 C5 C6 C7 C8 -58.577 20.000 3 U0E var_27 C6 C7 C8 C9 57.464 20.000 3 U0E var_28 C7 C8 C9 C10 -55.696 20.000 3 U0E var_29 C8 C9 C10 C5 55.687 20.000 3 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 U0E plan-1 C2 0.020 U0E plan-1 C1 0.020 U0E plan-1 N1 0.020 U0E plan-1 O1 0.020 U0E plan-2 C17 0.020 U0E plan-2 C13 0.020 U0E plan-2 N2 0.020 U0E plan-2 O3 0.020 U0E plan-3 C21 0.020 U0E plan-3 C20 0.020 U0E plan-3 N3 0.020 U0E plan-3 O4 0.020 U0E plan-4 C22 0.020 U0E plan-4 C18 0.020 U0E plan-4 N4 0.020 U0E plan-4 O5 0.020 U0E plan-5 C24 0.020 U0E plan-5 C23 0.020 U0E plan-5 N5 0.020 U0E plan-5 O6 0.020 U0E plan-6 C28 0.020 U0E plan-6 N6 0.020 U0E plan-6 N7 0.020 U0E plan-6 N8 0.020 # data_comp_EST # 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 EST C18 C C 0.000 EST C13 C C 0.000 EST C12 C C 0.000 EST C17 C C 0.000 EST O17 O O 0.000 EST C16 C C 0.000 EST C14 C C 0.000 EST C15 C C 0.000 EST C8 C C 0.000 EST C7 C C 0.000 EST C9 C C 0.000 EST C11 C C 0.000 EST C10 C C 0.000 EST C5 C C 0.000 EST C6 C C 0.000 EST C4 C CR16 0.000 EST H4 H HCR6 0.000 EST C3 C CR6 0.000 EST O3 O O 0.000 EST C2 C CR16 0.000 EST H2 H HCR6 0.000 EST C1 C CR16 0.000 EST H1 H HCR6 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 EST C18 n/a C13 START EST C13 C18 C14 . EST C12 C13 . . EST C17 C13 C16 . EST O17 C17 . . EST C16 C17 . . EST C14 C13 C8 . EST C15 C14 . . EST C8 C14 C9 . EST C7 C8 . . EST C9 C8 C10 . EST C11 C9 . . EST C10 C9 C5 . EST C5 C10 C4 . EST C6 C5 . . EST C4 C5 C3 . EST H4 C4 . . EST C3 C4 C2 . EST O3 C3 . . EST C2 C3 C1 . EST H2 C2 . . EST C1 C2 H1 . EST H1 C1 . END EST C1 C10 . ADD EST C6 C7 . ADD EST C11 C12 . ADD EST C15 C16 . 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 EST C13 C18 coval 1.390 0.020 EST C12 C13 coval 1.390 0.020 EST C17 C13 coval 1.390 0.020 EST O17 C17 coval 1.410 0.020 EST C16 C17 coval 1.390 0.020 EST C14 C13 coval 1.390 0.020 EST C15 C14 coval 1.390 0.020 EST C15 C16 coval 1.390 0.020 EST C8 C14 coval 1.390 0.020 EST C7 C8 coval 1.390 0.020 EST C9 C8 coval 1.390 0.020 EST C11 C9 coval 1.390 0.020 EST C11 C12 coval 1.390 0.020 EST C10 C9 coval 1.390 0.020 EST C5 C10 coval 1.390 0.020 EST C6 C5 coval 1.390 0.020 EST C6 C7 coval 1.390 0.020 EST C4 C5 coval 1.365 0.020 EST H4 C4 coval 1.090 0.020 EST C3 C4 coval 1.390 0.020 EST O3 C3 coval 1.230 0.020 EST C2 C3 coval 1.390 0.020 EST H2 C2 coval 1.090 0.020 EST C1 C2 coval 1.390 0.020 EST C1 C10 coval 1.365 0.020 EST H1 C1 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 EST C18 C13 C12 120.000 3.000 EST C18 C13 C17 120.000 3.000 EST C18 C13 C14 120.000 3.000 EST C12 C13 C17 120.000 3.000 EST C12 C13 C14 120.000 3.000 EST C17 C13 C14 120.000 3.000 EST C13 C12 C11 120.000 3.000 EST C13 C17 O17 120.500 3.000 EST C13 C17 C16 120.000 3.000 EST O17 C17 C16 120.500 3.000 EST C17 C16 C15 120.000 3.000 EST C13 C14 C15 120.000 3.000 EST C13 C14 C8 120.000 3.000 EST C15 C14 C8 120.000 3.000 EST C14 C15 C16 120.000 3.000 EST C14 C8 C7 120.000 3.000 EST C14 C8 C9 120.000 3.000 EST C7 C8 C9 120.000 3.000 EST C8 C7 C6 120.000 3.000 EST C8 C9 C11 120.000 3.000 EST C8 C9 C10 120.000 3.000 EST C11 C9 C10 120.000 3.000 EST C9 C11 C12 120.000 3.000 EST C9 C10 C5 120.000 3.000 EST C9 C10 C1 120.000 3.000 EST C5 C10 C1 120.000 3.000 EST C10 C5 C6 120.000 3.000 EST C10 C5 C4 120.000 3.000 EST C6 C5 C4 120.000 3.000 EST C5 C6 C7 120.000 3.000 EST C5 C4 H4 120.000 3.000 EST C5 C4 C3 120.000 3.000 EST H4 C4 C3 120.000 3.000 EST C4 C3 O3 120.000 3.000 EST C4 C3 C2 120.000 3.000 EST O3 C3 C2 120.000 3.000 EST C3 C2 H2 120.000 3.000 EST C3 C2 C1 120.000 3.000 EST H2 C2 C1 120.000 3.000 EST C2 C1 H1 120.000 3.000 EST C2 C1 C10 120.000 3.000 EST H1 C1 C10 120.000 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 EST var_1 C18 C13 C12 C11 -73.222 20.000 1 EST var_2 C18 C13 C17 C16 73.577 20.000 1 EST var_3 C13 C17 C16 C15 26.143 20.000 1 EST var_4 C18 C13 C14 C8 70.471 20.000 1 EST var_5 C13 C14 C15 C16 -37.469 20.000 1 EST var_6 C13 C14 C8 C9 49.858 20.000 1 EST var_7 C14 C8 C7 C6 173.904 20.000 1 EST var_8 C14 C8 C9 C10 -178.541 20.000 1 EST var_9 C8 C9 C11 C12 52.464 20.000 1 EST var_10 C8 C9 C10 C5 -25.048 20.000 1 EST var_11 C8 C9 C10 C1 153.549 20.000 1 EST var_12 C9 C10 C5 C4 178.628 20.000 1 EST var_13 C10 C5 C6 C7 -5.215 20.000 1 EST CONST_1 C10 C5 C4 C3 5.428 0.000 0 EST CONST_2 C5 C4 C3 C2 0.000 0.000 0 EST CONST_3 C4 C3 C2 C1 0.000 0.000 0 EST CONST_4 C3 C2 C1 C10 0.000 0.000 0 # data_comp_UPG # 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 UPG O6, O O 0.000 UPG C6, C C 0.000 UPG C5, C C 0.000 UPG O5, O O2 0.000 UPG C4, C C 0.000 UPG O4, O O 0.000 UPG C3, C C 0.000 UPG O3, O O 0.000 UPG C2, C C 0.000 UPG O2, O O 0.000 UPG C1, C C 0.000 UPG O3B O O2 0.000 UPG PB P P 0.000 UPG O1B O OP 0.000 UPG O2B O OP 0.000 UPG O3A O O2 0.000 UPG PA P P 0.000 UPG O1A O OP 0.000 UPG O2A O OP 0.000 UPG O5* O O2 0.000 UPG C5* C C 0.000 UPG C4* C C 0.000 UPG O4* O O2 0.000 UPG C3* C C 0.000 UPG O3* O O 0.000 UPG C2* C C 0.000 UPG O2* O O 0.000 UPG C1* C C 0.000 UPG N1 N NR6 0.000 UPG C2 C CR6 0.000 UPG O2 O O 0.000 UPG N3 N NR16 0.000 UPG HN3 H HNR6 0.000 UPG C4 C CR6 0.000 UPG O4 O O 0.000 UPG C5 C CR16 0.000 UPG H5 H HCR6 0.000 UPG C6 C CR16 0.000 UPG H6 H HCR6 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 UPG O6, n/a C6, START UPG C6, O6, C5, . UPG C5, C6, C4, . UPG O5, C5, . . UPG C4, C5, C3, . UPG O4, C4, . . UPG C3, C4, C2, . UPG O3, C3, . . UPG C2, C3, C1, . UPG O2, C2, . . UPG C1, C2, O3B . UPG O3B C1, PB . UPG PB O3B O3A . UPG O1B PB . . UPG O2B PB . . UPG O3A PB PA . UPG PA O3A O5* . UPG O1A PA . . UPG O2A PA . . UPG O5* PA C5* . UPG C5* O5* C4* . UPG C4* C5* C3* . UPG O4* C4* . . UPG C3* C4* C2* . UPG O3* C3* . . UPG C2* C3* C1* . UPG O2* C2* . . UPG C1* C2* N1 . UPG N1 C1* C2 . UPG C2 N1 N3 . UPG O2 C2 . . UPG N3 C2 C4 . UPG HN3 N3 . . UPG C4 N3 C5 . UPG O4 C4 . . UPG C5 C4 C6 . UPG H5 C5 . . UPG C6 C5 H6 . UPG H6 C6 . END UPG N1 C6 . ADD UPG C1* O4* . ADD UPG C1, O5, . 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 UPG C6, O6, coval 1.410 0.020 UPG C5, C6, coval 1.390 0.020 UPG O5, C5, coval 1.250 0.020 UPG C4, C5, coval 1.390 0.020 UPG O4, C4, coval 1.410 0.020 UPG C3, C4, coval 1.390 0.020 UPG O3, C3, coval 1.410 0.020 UPG C2, C3, coval 1.390 0.020 UPG O2, C2, coval 1.410 0.020 UPG C1, C2, coval 1.390 0.020 UPG C1, O5, coval 1.250 0.020 UPG O3B C1, coval 1.250 0.020 UPG PB O3B coval 1.610 0.020 UPG O1B PB coval 1.480 0.020 UPG O2B PB coval 1.480 0.020 UPG O3A PB coval 1.610 0.020 UPG PA O3A coval 1.610 0.020 UPG O1A PA coval 1.480 0.020 UPG O2A PA coval 1.480 0.020 UPG O5* PA coval 1.610 0.020 UPG C5* O5* coval 1.250 0.020 UPG C4* C5* coval 1.390 0.020 UPG O4* C4* coval 1.250 0.020 UPG C3* C4* coval 1.390 0.020 UPG O3* C3* coval 1.410 0.020 UPG C2* C3* coval 1.390 0.020 UPG O2* C2* coval 1.410 0.020 UPG C1* C2* coval 1.390 0.020 UPG C1* O4* coval 1.250 0.020 UPG N1 C1* coval 1.345 0.020 UPG N1 C6 coval 1.365 0.020 UPG C2 N1 coval 1.380 0.020 UPG O2 C2 coval 1.230 0.020 UPG N3 C2 coval 1.380 0.020 UPG HN3 N3 coval 1.040 0.020 UPG C4 N3 coval 1.380 0.020 UPG O4 C4 coval 1.230 0.020 UPG C5 C4 coval 1.390 0.020 UPG H5 C5 coval 1.090 0.020 UPG C6 C5 coval 1.390 0.020 UPG H6 C6 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 UPG O6, C6, C5, 111.500 3.000 UPG C6, C5, O5, 111.000 3.000 UPG C6, C5, C4, 111.000 3.000 UPG O5, C5, C4, 111.000 3.000 UPG C5, O5, C1, 111.800 3.000 UPG C5, C4, O4, 111.500 3.000 UPG C5, C4, C3, 111.000 3.000 UPG O4, C4, C3, 111.500 3.000 UPG C4, C3, O3, 111.500 3.000 UPG C4, C3, C2, 111.000 3.000 UPG O3, C3, C2, 111.500 3.000 UPG C3, C2, O2, 111.500 3.000 UPG C3, C2, C1, 111.000 3.000 UPG O2, C2, C1, 111.500 3.000 UPG C2, C1, O3B 111.000 3.000 UPG C2, C1, O5, 111.000 3.000 UPG O3B C1, O5, 111.000 3.000 UPG C1, O3B PB 120.000 3.000 UPG O3B PB O1B 108.200 3.000 UPG O3B PB O2B 108.200 3.000 UPG O3B PB O3A 102.600 3.000 UPG O1B PB O2B 119.900 3.000 UPG O1B PB O3A 108.200 3.000 UPG O2B PB O3A 108.200 3.000 UPG PB O3A PA 120.500 3.000 UPG O3A PA O1A 108.200 3.000 UPG O3A PA O2A 108.200 3.000 UPG O3A PA O5* 102.600 3.000 UPG O1A PA O2A 119.900 3.000 UPG O1A PA O5* 108.200 3.000 UPG O2A PA O5* 108.200 3.000 UPG PA O5* C5* 116.000 3.000 UPG O5* C5* C4* 109.000 3.000 UPG C5* C4* O4* 109.000 3.000 UPG C5* C4* C3* 109.000 3.000 UPG O4* C4* C3* 109.000 3.000 UPG C4* O4* C1* 111.800 3.000 UPG C4* C3* O3* 109.500 3.000 UPG C4* C3* C2* 109.000 3.000 UPG O3* C3* C2* 109.500 3.000 UPG C3* C2* O2* 109.500 3.000 UPG C3* C2* C1* 109.000 3.000 UPG O2* C2* C1* 109.500 3.000 UPG C2* C1* N1 109.000 3.000 UPG C2* C1* O4* 109.000 3.000 UPG N1 C1* O4* 109.000 3.000 UPG C1* N1 C2 120.000 3.000 UPG C1* N1 C6 120.000 3.000 UPG C2 N1 C6 120.000 3.000 UPG N1 C2 O2 120.000 3.000 UPG N1 C2 N3 120.000 3.000 UPG O2 C2 N3 120.000 3.000 UPG C2 N3 HN3 120.000 3.000 UPG C2 N3 C4 120.000 3.000 UPG HN3 N3 C4 120.000 3.000 UPG N3 C4 O4 120.000 3.000 UPG N3 C4 C5 120.000 3.000 UPG O4 C4 C5 120.000 3.000 UPG C4 C5 H5 120.000 3.000 UPG C4 C5 C6 120.000 3.000 UPG H5 C5 C6 120.000 3.000 UPG C5 C6 H6 120.000 3.000 UPG C5 C6 N1 120.000 3.000 UPG H6 C6 N1 120.000 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 UPG var_1 O6, C6, C5, C4, 174.926 20.000 1 UPG var_2 C6, C5, O5, C1, -176.646 20.000 1 UPG var_3 C6, C5, C4, C3, -165.178 20.000 1 UPG var_4 C5, C4, C3, C2, 39.130 20.000 1 UPG var_5 C4, C3, C2, C1, -41.852 20.000 1 UPG var_6 C3, C2, C1, O3B -66.936 20.000 1 UPG var_7 C3, C2, C1, O5, 50.707 20.000 1 UPG var_8 C2, C1, O3B PB -144.374 20.000 1 UPG var_9 C1, O3B PB O3A 44.058 20.000 1 UPG var_10 O3B PB O3A PA 138.431 20.000 1 UPG var_11 PB O3A PA O5* 52.110 20.000 1 UPG var_12 O3A PA O5* C5* 63.542 20.000 1 UPG var_13 PA O5* C5* C4* 171.402 20.000 1 UPG var_14 O5* C5* C4* C3* 49.828 20.000 1 UPG var_15 C5* C4* O4* C1* 120.072 20.000 1 UPG var_16 C5* C4* C3* C2* -92.248 20.000 1 UPG var_17 C4* C3* C2* C1* -36.762 20.000 1 UPG var_18 C3* C2* C1* N1 151.935 20.000 1 UPG var_19 C3* C2* C1* O4* 33.185 20.000 1 UPG var_20 C2* C1* N1 C2 117.044 20.000 1 UPG var_21 C2* C1* N1 C6 -65.326 20.000 1 UPG CONST_1 C1* N1 C2 N3 180.000 0.000 0 UPG CONST_2 N1 C2 N3 C4 0.000 0.000 0 UPG CONST_3 C2 N3 C4 C5 0.000 0.000 0 UPG CONST_4 N3 C4 C5 C6 0.000 0.000 0 UPG CONST_5 C4 C5 C6 N1 0.000 0.000 0 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 UPG chir_01 C1* N1 C2* O4* negativ UPG chir_02 C2* C1* O2* C3* positiv UPG chir_03 C3* C2* C4* O3* negativ UPG chir_04 C4* C3* O4* C5* positiv UPG chir_05 C1, O3B C2, O5, positiv UPG chir_06 C2, C1, C3, O2, negativ UPG chir_07 C3, C2, C4, O3, positiv UPG chir_08 C4, C3, C5, O4, negativ UPG chir_09 C5, C4, C6, O5, 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 UPG plan-1 N1 0.020 UPG plan-1 C2 0.020 UPG plan-1 C6 0.020 UPG plan-1 C1* 0.020 UPG plan-1 N3 0.020 UPG plan-1 C4 0.020 UPG plan-1 C5 0.020 # data_comp_TTP # 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 TTP C5M C C 0.000 TTP C5 C CR6 0.000 TTP C6 C CR16 0.000 TTP H6 H HCR6 0.000 TTP C4 C CR6 0.000 TTP O4 O O 0.000 TTP N3 N NR16 0.000 TTP HN3 H HNR6 0.000 TTP C2 C CR6 0.000 TTP O2 O O 0.000 TTP N1 N NR6 0.000 TTP C1* C C 0.000 TTP C2* C C 0.000 TTP C3* C C 0.000 TTP O3* O O 0.000 TTP O4* O O2 0.000 TTP C4* C C 0.000 TTP C5* C C 0.000 TTP O5* O O2 0.000 TTP PA P P 0.000 TTP O1A O OP 0.000 TTP O2A O OP 0.000 TTP O3A O O2 0.000 TTP PB P P 0.000 TTP O1B O OP 0.000 TTP O2B O OP 0.000 TTP O3B O O2 0.000 TTP PG P P 0.000 TTP O1G O OP 0.000 TTP O2G O OP 0.000 TTP O3G O OP 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 TTP C5M n/a C5 START TTP C5 C5M C4 . TTP C6 C5 H6 . TTP H6 C6 . . TTP C4 C5 N3 . TTP O4 C4 . . TTP N3 C4 C2 . TTP HN3 N3 . . TTP C2 N3 N1 . TTP O2 C2 . . TTP N1 C2 C1* . TTP C1* N1 O4* . TTP C2* C1* C3* . TTP C3* C2* O3* . TTP O3* C3* . . TTP O4* C1* C4* . TTP C4* O4* C5* . TTP C5* C4* O5* . TTP O5* C5* PA . TTP PA O5* O3A . TTP O1A PA . . TTP O2A PA . . TTP O3A PA PB . TTP PB O3A O3B . TTP O1B PB . . TTP O2B PB . . TTP O3B PB PG . TTP PG O3B O3G . TTP O1G PG . . TTP O2G PG . . TTP O3G PG . END TTP C4* C3* . ADD TTP N1 C6 . 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 TTP C5 C5M coval 1.500 0.020 TTP C6 C5 coval 1.390 0.020 TTP H6 C6 coval 1.090 0.020 TTP C4 C5 coval 1.390 0.020 TTP O4 C4 coval 1.230 0.020 TTP N3 C4 coval 1.380 0.020 TTP HN3 N3 coval 1.040 0.020 TTP C2 N3 coval 1.380 0.020 TTP O2 C2 coval 1.230 0.020 TTP N1 C2 coval 1.380 0.020 TTP N1 C6 coval 1.365 0.020 TTP C1* N1 coval 1.345 0.020 TTP C2* C1* coval 1.390 0.020 TTP C3* C2* coval 1.390 0.020 TTP O3* C3* coval 1.410 0.020 TTP O4* C1* coval 1.410 0.020 TTP C4* O4* coval 1.410 0.020 TTP C4* C3* coval 1.390 0.020 TTP C5* C4* coval 1.390 0.020 TTP O5* C5* coval 1.410 0.020 TTP PA O5* coval 1.610 0.020 TTP O1A PA coval 1.480 0.020 TTP O2A PA coval 1.480 0.020 TTP O3A PA coval 1.610 0.020 TTP PB O3A coval 1.610 0.020 TTP O1B PB coval 1.480 0.020 TTP O2B PB coval 1.480 0.020 TTP O3B PB coval 1.610 0.020 TTP PG O3B coval 1.610 0.020 TTP O1G PG coval 1.480 0.020 TTP O2G PG coval 1.480 0.020 TTP O3G PG coval 1.480 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 TTP C5M C5 C6 120.000 3.000 TTP C5M C5 C4 120.000 3.000 TTP C6 C5 C4 120.000 3.000 TTP C5 C6 H6 120.000 3.000 TTP C5 C6 N1 120.000 3.000 TTP H6 C6 N1 120.000 3.000 TTP C5 C4 O4 120.000 3.000 TTP C5 C4 N3 120.000 3.000 TTP O4 C4 N3 120.000 3.000 TTP C4 N3 HN3 120.000 3.000 TTP C4 N3 C2 120.000 3.000 TTP HN3 N3 C2 120.000 3.000 TTP N3 C2 O2 120.000 3.000 TTP N3 C2 N1 120.000 3.000 TTP O2 C2 N1 120.000 3.000 TTP C2 N1 C1* 120.000 3.000 TTP C2 N1 C6 120.000 3.000 TTP C1* N1 C6 120.000 3.000 TTP N1 C1* C2* 109.000 3.000 TTP N1 C1* O4* 109.000 3.000 TTP C2* C1* O4* 109.000 3.000 TTP C1* C2* C3* 109.000 3.000 TTP C2* C3* O3* 109.500 3.000 TTP C2* C3* C4* 109.000 3.000 TTP O3* C3* C4* 109.500 3.000 TTP C1* O4* C4* 111.000 3.000 TTP O4* C4* C5* 109.000 3.000 TTP O4* C4* C3* 109.000 3.000 TTP C5* C4* C3* 109.000 3.000 TTP C4* C5* O5* 116.000 3.000 TTP C5* O5* PA 111.000 3.000 TTP O5* PA O1A 108.200 3.000 TTP O5* PA O2A 108.200 3.000 TTP O5* PA O3A 102.600 3.000 TTP O1A PA O2A 119.900 3.000 TTP O1A PA O3A 108.200 3.000 TTP O2A PA O3A 108.200 3.000 TTP PA O3A PB 120.500 3.000 TTP O3A PB O1B 108.200 3.000 TTP O3A PB O2B 108.200 3.000 TTP O3A PB O3B 102.600 3.000 TTP O1B PB O2B 119.900 3.000 TTP O1B PB O3B 108.200 3.000 TTP O2B PB O3B 108.200 3.000 TTP PB O3B PG 120.500 3.000 TTP O3B PG O1G 108.200 3.000 TTP O3B PG O2G 108.200 3.000 TTP O3B PG O3G 108.200 3.000 TTP O1G PG O2G 110.900 3.000 TTP O1G PG O3G 110.900 3.000 TTP O2G PG O3G 110.900 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 TTP CONST_1 C5M C5 C6 N1 180.000 0.000 0 TTP CONST_2 C5M C5 C4 N3 180.000 0.000 0 TTP CONST_3 C5 C4 N3 C2 0.000 0.000 0 TTP CONST_4 C4 N3 C2 N1 0.000 0.000 0 TTP CONST_5 N3 C2 N1 C1* 180.000 0.000 0 TTP CONST_6 N3 C2 N1 C6 0.000 0.000 0 TTP var_1 C2 N1 C1* O4* -136.152 20.000 1 TTP var_2 N1 C1* C2* C3* 133.137 20.000 1 TTP var_3 C1* C2* C3* O3* 122.784 20.000 1 TTP var_4 C1* C2* C3* C4* 4.587 20.000 1 TTP var_5 N1 C1* O4* C4* -136.292 20.000 1 TTP var_6 C1* O4* C4* C5* 126.815 20.000 1 TTP var_7 C1* O4* C4* C3* -0.259 20.000 1 TTP var_8 O4* C4* C5* O5* -86.420 20.000 1 TTP var_9 C4* C5* O5* PA 138.031 20.000 1 TTP var_10 C5* O5* PA O3A 64.471 20.000 1 TTP var_11 O5* PA O3A PB -151.240 20.000 1 TTP var_12 PA O3A PB O3B 82.584 20.000 1 TTP var_13 O3A PB O3B PG -157.983 20.000 1 TTP var_14 PB O3B PG O3G -14.056 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 TTP chir_01 C4* C5* O4* C3* negativ TTP chir_02 C3* C4* O3* C2* negativ TTP chir_03 C1* O4* C2* N1 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 TTP plan-1 N1 0.020 TTP plan-1 C1* 0.020 TTP plan-1 C2 0.020 TTP plan-1 C6 0.020 TTP plan-1 N3 0.020 TTP plan-1 C4 0.020 TTP plan-1 C5 0.020 TTP plan-1 C5M 0.020 TTP plan-1 O2 0.020 # data_comp_DTT # 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 DTT S4 S S 0.000 DTT HS2 H HS 0.000 DTT C4 C CH2 0.000 DTT H41 H HCH2 0.000 DTT H42 H HCH2 0.000 DTT C3 C CH1 0.000 DTT H3 H HCH1 0.000 DTT O3 O OH1 0.000 DTT HO3 H HOH1 0.000 DTT C2 C CH1 0.000 DTT H2 H HCH1 0.000 DTT O2 O OH1 0.000 DTT HO2 H HOH1 0.000 DTT C1 C CH2 0.000 DTT H11 H HCH2 0.000 DTT H12 H HCH2 0.000 DTT S1 S S 0.000 DTT HS1 H HS 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 DTT S4 n/a C4 START DTT HS2 S4 . . DTT C4 S4 C3 . DTT H41 C4 . . DTT H42 C4 . . DTT C3 C4 C2 . DTT H3 C3 . . DTT O3 C3 HO3 . DTT HO3 O3 . . DTT C2 C3 C1 . DTT H2 C2 . . DTT O2 C2 HO2 . DTT HO2 O2 . . DTT C1 C2 S1 . DTT H11 C1 . . DTT H12 C1 . . DTT S1 C1 HS1 . DTT HS1 S1 . END 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 DTT HS2 S4 coval 0.960 0.020 DTT C4 S4 coval 1.810 0.020 DTT H41 C4 coval 1.090 0.020 DTT H42 C4 coval 1.090 0.020 DTT C3 C4 coval 1.524 0.020 DTT H3 C3 coval 1.090 0.020 DTT O3 C3 coval 1.410 0.020 DTT HO3 O3 coval 0.980 0.020 DTT C2 C3 coval 1.524 0.020 DTT H2 C2 coval 1.090 0.020 DTT O2 C2 coval 1.410 0.020 DTT HO2 O2 coval 0.980 0.020 DTT C1 C2 coval 1.524 0.020 DTT H11 C1 coval 1.090 0.020 DTT H12 C1 coval 1.090 0.020 DTT S1 C1 coval 1.810 0.020 DTT HS1 S1 coval 0.960 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 DTT HS2 S4 C4 90.000 3.000 DTT S4 C4 H41 109.470 3.000 DTT S4 C4 H42 109.470 3.000 DTT S4 C4 C3 112.500 3.000 DTT H41 C4 H42 107.900 3.000 DTT H41 C4 C3 109.470 3.000 DTT H42 C4 C3 109.470 3.000 DTT C4 C3 H3 108.340 3.000 DTT C4 C3 O3 109.470 3.000 DTT C4 C3 C2 111.000 3.000 DTT H3 C3 O3 109.470 3.000 DTT H3 C3 C2 108.340 3.000 DTT O3 C3 C2 109.470 3.000 DTT C3 O3 HO3 109.470 3.000 DTT C3 C2 H2 108.340 3.000 DTT C3 C2 O2 109.470 3.000 DTT C3 C2 C1 111.000 3.000 DTT H2 C2 O2 109.470 3.000 DTT H2 C2 C1 108.340 3.000 DTT O2 C2 C1 109.470 3.000 DTT C2 O2 HO2 109.470 3.000 DTT C2 C1 H11 109.470 3.000 DTT C2 C1 H12 109.470 3.000 DTT C2 C1 S1 112.500 3.000 DTT H11 C1 H12 107.900 3.000 DTT H11 C1 S1 109.470 3.000 DTT H12 C1 S1 109.470 3.000 DTT C1 S1 HS1 90.000 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 DTT var_1 S4 C4 C3 C2 0.000 20.000 3 DTT var_2 C4 C3 O3 HO3 0.000 20.000 1 DTT var_3 C4 C3 C2 C1 0.000 20.000 3 DTT var_4 C3 C2 O2 HO2 0.000 20.000 1 DTT var_5 C3 C2 C1 S1 0.000 20.000 3 DTT var_6 C2 C1 S1 HS1 0.000 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 DTT chir_01 C2 C1 O2 C3 both DTT chir_02 C3 C2 O3 C4 both # data_comp_DTT_oxd # 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 DTT_oxd O3 O OH1 0.000 DTT_oxd HO3 H HOH1 0.000 DTT_oxd C3 C CH1 0.000 DTT_oxd H3 H HCH1 0.000 DTT_oxd C4 C CH2 0.000 DTT_oxd H42 H HCH2 0.000 DTT_oxd H41 H HCH2 0.000 DTT_oxd S4 S S 0.000 DTT_oxd C2 C CH1 0.000 DTT_oxd H2 H HCH1 0.000 DTT_oxd O2 O OH1 0.000 DTT_oxd HO2 H HOH1 0.000 DTT_oxd C1 C CH2 0.000 DTT_oxd H12 H HCH2 0.000 DTT_oxd H11 H HCH2 0.000 DTT_oxd S1 S S 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 DTT_oxd O3 n/a C3 START DTT_oxd HO3 O3 . . DTT_oxd C3 O3 C2 . DTT_oxd H3 C3 . . DTT_oxd C4 C3 S4 . DTT_oxd H42 C4 . . DTT_oxd H41 C4 . . DTT_oxd S4 C4 . . DTT_oxd C2 C3 C1 . DTT_oxd H2 C2 . . DTT_oxd O2 C2 HO2 . DTT_oxd HO2 O2 . . DTT_oxd C1 C2 S1 . DTT_oxd H12 C1 . . DTT_oxd H11 C1 . . DTT_oxd S1 C1 . END DTT_oxd S1 S4 . 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 DTT_oxd HO3 O3 coval 0.980 0.020 DTT_oxd C3 O3 coval 1.410 0.020 DTT_oxd H3 C3 coval 1.090 0.020 DTT_oxd C4 C3 coval 1.524 0.020 DTT_oxd H42 C4 coval 1.090 0.020 DTT_oxd H41 C4 coval 1.090 0.020 DTT_oxd S4 C4 coval 1.810 0.020 DTT_oxd C2 C3 coval 1.524 0.020 DTT_oxd H2 C2 coval 1.090 0.020 DTT_oxd O2 C2 coval 1.410 0.020 DTT_oxd HO2 O2 coval 0.980 0.020 DTT_oxd C1 C2 coval 1.524 0.020 DTT_oxd H12 C1 coval 1.090 0.020 DTT_oxd H11 C1 coval 1.090 0.020 DTT_oxd S1 C1 coval 1.810 0.020 DTT_oxd S1 S4 coval 2.036 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 DTT_oxd HO3 O3 C3 109.470 3.000 DTT_oxd O3 C3 H3 109.470 3.000 DTT_oxd O3 C3 C4 109.470 3.000 DTT_oxd O3 C3 C2 109.470 3.000 DTT_oxd H3 C3 C4 108.340 3.000 DTT_oxd H3 C3 C2 108.340 3.000 DTT_oxd C4 C3 C2 111.000 3.000 DTT_oxd C3 C4 H42 109.470 3.000 DTT_oxd C3 C4 H41 109.470 3.000 DTT_oxd C3 C4 S4 112.500 3.000 DTT_oxd H42 C4 H41 107.900 3.000 DTT_oxd H42 C4 S4 109.470 3.000 DTT_oxd H41 C4 S4 109.470 3.000 DTT_oxd C4 S4 S1 104.200 3.000 DTT_oxd C3 C2 H2 108.340 3.000 DTT_oxd C3 C2 O2 109.470 3.000 DTT_oxd C3 C2 C1 111.000 3.000 DTT_oxd H2 C2 O2 109.470 3.000 DTT_oxd H2 C2 C1 108.340 3.000 DTT_oxd O2 C2 C1 109.470 3.000 DTT_oxd C2 O2 HO2 109.470 3.000 DTT_oxd C2 C1 H12 109.470 3.000 DTT_oxd C2 C1 H11 109.470 3.000 DTT_oxd C2 C1 S1 112.500 3.000 DTT_oxd H12 C1 H11 107.900 3.000 DTT_oxd H12 C1 S1 109.470 3.000 DTT_oxd H11 C1 S1 109.470 3.000 DTT_oxd C1 S1 S4 104.200 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 DTT_oxd var_1 O3 C3 C4 S4 0.000 20.000 3 DTT_oxd var_2 C3 C4 S4 S1 0.000 20.000 3 DTT_oxd var_3 O3 C3 C2 C1 0.000 20.000 3 DTT_oxd var_4 C3 C2 O2 HO2 0.000 20.000 1 DTT_oxd var_5 C3 C2 C1 S1 0.000 20.000 3 DTT_oxd var_6 C2 C1 S1 S4 0.000 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 DTT_oxd chir_01 C2 C1 O2 C3 both DTT_oxd chir_02 C3 C2 O3 C4 both # ------------------------------------------------------ # ------------------------------------------------------ # ------------------------------------------------------