# 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 DMY . 'DISTAMYCIN A ' non-polymer 62 35 . # data_comp_DMY # 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 DMY O4 O O 0.000 DMY C19 C C 0.000 DMY N7 N NH1 0.000 DMY HN7 H HNH1 0.000 DMY C20 C CH2 0.000 DMY H201 H HCH2 0.000 DMY H202 H HCH2 0.000 DMY C21 C CH2 0.000 DMY H211 H HCH2 0.000 DMY H212 H HCH2 0.000 DMY C22 C C 0.000 DMY N9 N NH2 0.000 DMY HN92 H HNH2 0.000 DMY HN91 H HNH2 0.000 DMY N8 N NH1 0.000 DMY HN8 H HNH1 0.000 DMY C16 C CR5 0.000 DMY N6 N NR5 0.000 DMY C18 C CH3 0.000 DMY H183 H HCH3 0.000 DMY H182 H HCH3 0.000 DMY H181 H HCH3 0.000 DMY C17 C CR15 0.000 DMY H17 H HCR5 0.000 DMY C15 C CR15 0.000 DMY H15 H HCR5 0.000 DMY C14 C CR5 0.000 DMY N5 N NH1 0.000 DMY HN5 H HNH1 0.000 DMY C13 C C 0.000 DMY O3 O O 0.000 DMY C10 C CR5 0.000 DMY N4 N NR5 0.000 DMY C12 C CH3 0.000 DMY H123 H HCH3 0.000 DMY H122 H HCH3 0.000 DMY H121 H HCH3 0.000 DMY C11 C CR15 0.000 DMY H11 H HCR5 0.000 DMY C9 C CR15 0.000 DMY H9 H HCR5 0.000 DMY C8 C CR5 0.000 DMY N3 N NH1 0.000 DMY HN3 H HNH1 0.000 DMY C7 C C 0.000 DMY O2 O O 0.000 DMY C4 C CR5 0.000 DMY N2 N NR5 0.000 DMY C6 C CH3 0.000 DMY H63 H HCH3 0.000 DMY H62 H HCH3 0.000 DMY H61 H HCH3 0.000 DMY C5 C CR15 0.000 DMY H5 H HCR5 0.000 DMY C3 C CR15 0.000 DMY H3 H HCR5 0.000 DMY C2 C CR5 0.000 DMY N1 N NH1 0.000 DMY HN1 H HNH1 0.000 DMY C1 C C1 0.000 DMY H1 H HC1 0.000 DMY O1 O O 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 DMY O4 n/a C19 START DMY C19 O4 C16 . DMY N7 C19 C20 . DMY HN7 N7 . . DMY C20 N7 C21 . DMY H201 C20 . . DMY H202 C20 . . DMY C21 C20 C22 . DMY H211 C21 . . DMY H212 C21 . . DMY C22 C21 N8 . DMY N9 C22 HN91 . DMY HN92 N9 . . DMY HN91 N9 . . DMY N8 C22 HN8 . DMY HN8 N8 . . DMY C16 C19 C15 . DMY N6 C16 C17 . DMY C18 N6 H181 . DMY H183 C18 . . DMY H182 C18 . . DMY H181 C18 . . DMY C17 N6 H17 . DMY H17 C17 . . DMY C15 C16 C14 . DMY H15 C15 . . DMY C14 C15 N5 . DMY N5 C14 C13 . DMY HN5 N5 . . DMY C13 N5 C10 . DMY O3 C13 . . DMY C10 C13 C9 . DMY N4 C10 C11 . DMY C12 N4 H121 . DMY H123 C12 . . DMY H122 C12 . . DMY H121 C12 . . DMY C11 N4 H11 . DMY H11 C11 . . DMY C9 C10 C8 . DMY H9 C9 . . DMY C8 C9 N3 . DMY N3 C8 C7 . DMY HN3 N3 . . DMY C7 N3 C4 . DMY O2 C7 . . DMY C4 C7 C3 . DMY N2 C4 C5 . DMY C6 N2 H61 . DMY H63 C6 . . DMY H62 C6 . . DMY H61 C6 . . DMY C5 N2 H5 . DMY H5 C5 . . DMY C3 C4 C2 . DMY H3 C3 . . DMY C2 C3 N1 . DMY N1 C2 C1 . DMY HN1 N1 . . DMY C1 N1 O1 . DMY H1 C1 . . DMY O1 C1 . END DMY C2 C5 . ADD DMY C8 C11 . ADD DMY C14 C17 . 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 DMY C19 O4 coval 1.410 0.020 DMY N7 C19 coval 1.330 0.020 DMY HN7 N7 coval 1.010 0.020 DMY C20 N7 coval 1.450 0.020 DMY H201 C20 coval 1.090 0.020 DMY H202 C20 coval 1.090 0.020 DMY C21 C20 coval 1.524 0.020 DMY H211 C21 coval 1.090 0.020 DMY H212 C21 coval 1.090 0.020 DMY C22 C21 coval 1.510 0.020 DMY N9 C22 coval 1.332 0.020 DMY HN92 N9 coval 1.015 0.020 DMY HN91 N9 coval 1.015 0.020 DMY N8 C22 coval 1.330 0.020 DMY HN8 N8 coval 1.010 0.020 DMY C16 C19 coval 1.500 0.020 DMY N6 C16 coval 1.350 0.020 DMY C18 N6 coval 1.500 0.020 DMY H183 C18 coval 1.090 0.020 DMY H182 C18 coval 1.090 0.020 DMY H181 C18 coval 1.090 0.020 DMY C17 N6 coval 1.370 0.020 DMY H17 C17 coval 1.090 0.020 DMY C15 C16 coval 1.390 0.020 DMY H15 C15 coval 1.090 0.020 DMY C14 C15 coval 1.390 0.020 DMY C14 C17 coval 1.390 0.020 DMY N5 C14 coval 1.400 0.020 DMY HN5 N5 coval 1.010 0.020 DMY C13 N5 coval 1.330 0.020 DMY O3 C13 coval 1.410 0.020 DMY C10 C13 coval 1.500 0.020 DMY N4 C10 coval 1.350 0.020 DMY C12 N4 coval 1.500 0.020 DMY H123 C12 coval 1.090 0.020 DMY H122 C12 coval 1.090 0.020 DMY H121 C12 coval 1.090 0.020 DMY C11 N4 coval 1.370 0.020 DMY H11 C11 coval 1.090 0.020 DMY C9 C10 coval 1.390 0.020 DMY H9 C9 coval 1.090 0.020 DMY C8 C9 coval 1.390 0.020 DMY C8 C11 coval 1.390 0.020 DMY N3 C8 coval 1.400 0.020 DMY HN3 N3 coval 1.010 0.020 DMY C7 N3 coval 1.330 0.020 DMY O2 C7 coval 1.410 0.020 DMY C4 C7 coval 1.500 0.020 DMY N2 C4 coval 1.350 0.020 DMY C6 N2 coval 1.500 0.020 DMY H63 C6 coval 1.090 0.020 DMY H62 C6 coval 1.090 0.020 DMY H61 C6 coval 1.090 0.020 DMY C5 N2 coval 1.370 0.020 DMY H5 C5 coval 1.090 0.020 DMY C3 C4 coval 1.390 0.020 DMY H3 C3 coval 1.090 0.020 DMY C2 C3 coval 1.390 0.020 DMY C2 C5 coval 1.390 0.020 DMY N1 C2 coval 1.400 0.020 DMY HN1 N1 coval 1.010 0.020 DMY C1 N1 coval 1.330 0.020 DMY H1 C1 coval 1.090 0.020 DMY O1 C1 coval 1.230 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 DMY O4 C19 N7 123.000 3.000 DMY O4 C19 C16 120.500 3.000 DMY N7 C19 C16 120.000 3.000 DMY C19 N7 HN7 120.000 3.000 DMY C19 N7 C20 121.500 3.000 DMY HN7 N7 C20 118.500 3.000 DMY N7 C20 H201 109.470 3.000 DMY N7 C20 H202 109.470 3.000 DMY N7 C20 C21 112.000 3.000 DMY H201 C20 H202 107.900 3.000 DMY H201 C20 C21 109.470 3.000 DMY H202 C20 C21 109.470 3.000 DMY C20 C21 H211 109.470 3.000 DMY C20 C21 H212 109.470 3.000 DMY C20 C21 C22 109.470 3.000 DMY H211 C21 H212 107.900 3.000 DMY H211 C21 C22 109.470 3.000 DMY H212 C21 C22 109.470 3.000 DMY C21 C22 N9 116.500 3.000 DMY C21 C22 N8 116.500 3.000 DMY N9 C22 N8 120.000 3.000 DMY C22 N9 HN92 120.000 3.000 DMY C22 N9 HN91 120.000 3.000 DMY HN92 N9 HN91 120.000 3.000 DMY C22 N8 HN8 120.000 3.000 DMY C19 C16 N6 126.000 3.000 DMY C19 C16 C15 126.000 3.000 DMY N6 C16 C15 108.000 3.000 DMY C16 N6 C18 126.000 3.000 DMY C16 N6 C17 108.000 3.000 DMY C18 N6 C17 126.000 3.000 DMY N6 C18 H183 109.470 3.000 DMY N6 C18 H182 109.470 3.000 DMY N6 C18 H181 109.470 3.000 DMY H183 C18 H182 109.470 3.000 DMY H183 C18 H181 109.470 3.000 DMY H182 C18 H181 109.470 3.000 DMY N6 C17 H17 126.000 3.000 DMY N6 C17 C14 108.000 3.000 DMY H17 C17 C14 126.000 3.000 DMY C16 C15 H15 126.000 3.000 DMY C16 C15 C14 108.000 3.000 DMY H15 C15 C14 126.000 3.000 DMY C15 C14 N5 126.000 3.000 DMY C15 C14 C17 108.000 3.000 DMY N5 C14 C17 126.000 3.000 DMY C14 N5 HN5 120.000 3.000 DMY C14 N5 C13 120.000 3.000 DMY HN5 N5 C13 120.000 3.000 DMY N5 C13 O3 123.000 3.000 DMY N5 C13 C10 120.000 3.000 DMY O3 C13 C10 120.500 3.000 DMY C13 C10 N4 126.000 3.000 DMY C13 C10 C9 126.000 3.000 DMY N4 C10 C9 108.000 3.000 DMY C10 N4 C12 126.000 3.000 DMY C10 N4 C11 108.000 3.000 DMY C12 N4 C11 126.000 3.000 DMY N4 C12 H123 109.470 3.000 DMY N4 C12 H122 109.470 3.000 DMY N4 C12 H121 109.470 3.000 DMY H123 C12 H122 109.470 3.000 DMY H123 C12 H121 109.470 3.000 DMY H122 C12 H121 109.470 3.000 DMY N4 C11 H11 126.000 3.000 DMY N4 C11 C8 108.000 3.000 DMY H11 C11 C8 126.000 3.000 DMY C10 C9 H9 126.000 3.000 DMY C10 C9 C8 108.000 3.000 DMY H9 C9 C8 126.000 3.000 DMY C9 C8 N3 126.000 3.000 DMY C9 C8 C11 108.000 3.000 DMY N3 C8 C11 126.000 3.000 DMY C8 N3 HN3 120.000 3.000 DMY C8 N3 C7 120.000 3.000 DMY HN3 N3 C7 120.000 3.000 DMY N3 C7 O2 123.000 3.000 DMY N3 C7 C4 120.000 3.000 DMY O2 C7 C4 120.500 3.000 DMY C7 C4 N2 126.000 3.000 DMY C7 C4 C3 126.000 3.000 DMY N2 C4 C3 108.000 3.000 DMY C4 N2 C6 126.000 3.000 DMY C4 N2 C5 108.000 3.000 DMY C6 N2 C5 126.000 3.000 DMY N2 C6 H63 109.470 3.000 DMY N2 C6 H62 109.470 3.000 DMY N2 C6 H61 109.470 3.000 DMY H63 C6 H62 109.470 3.000 DMY H63 C6 H61 109.470 3.000 DMY H62 C6 H61 109.470 3.000 DMY N2 C5 H5 126.000 3.000 DMY N2 C5 C2 108.000 3.000 DMY H5 C5 C2 126.000 3.000 DMY C4 C3 H3 126.000 3.000 DMY C4 C3 C2 108.000 3.000 DMY H3 C3 C2 126.000 3.000 DMY C3 C2 N1 126.000 3.000 DMY C3 C2 C5 108.000 3.000 DMY N1 C2 C5 126.000 3.000 DMY C2 N1 HN1 120.000 3.000 DMY C2 N1 C1 120.000 3.000 DMY HN1 N1 C1 120.000 3.000 DMY N1 C1 H1 120.000 3.000 DMY N1 C1 O1 120.000 3.000 DMY H1 C1 O1 123.000 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 DMY CONST_1 O4 C19 N7 C20 0.000 0.000 0 DMY var_1 C19 N7 C20 C21 81.116 20.000 3 DMY var_2 N7 C20 C21 C22 -178.385 20.000 3 DMY var_3 C20 C21 C22 N8 83.172 20.000 3 DMY CONST_2 C21 C22 N9 HN91 180.000 0.000 0 DMY CONST_3 C21 C22 N8 HN8 180.000 0.000 0 DMY var_4 O4 C19 C16 C15 -152.655 20.000 1 DMY var_5 C19 C16 N6 C17 -172.964 20.000 1 DMY var_6 C16 N6 C18 H181 0.000 20.000 1 DMY CONST_4 C16 N6 C17 C14 0.000 0.000 0 DMY CONST_5 C19 C16 C15 C14 180.000 0.000 0 DMY CONST_6 C16 C15 C14 N5 180.000 0.000 0 DMY CONST_7 C16 C15 C14 C17 0.000 0.000 0 DMY var_7 C15 C14 N5 C13 -178.403 20.000 1 DMY CONST_8 C14 N5 C13 C10 180.000 0.000 0 DMY var_8 N5 C13 C10 C9 24.936 20.000 1 DMY var_9 C13 C10 N4 C11 -175.772 20.000 1 DMY var_10 C10 N4 C12 H121 0.000 20.000 1 DMY CONST_9 C10 N4 C11 C8 0.000 0.000 0 DMY CONST_10 C13 C10 C9 C8 180.000 0.000 0 DMY CONST_11 C10 C9 C8 N3 180.000 0.000 0 DMY CONST_12 C10 C9 C8 C11 0.000 0.000 0 DMY var_11 C9 C8 N3 C7 -179.591 20.000 1 DMY CONST_13 C8 N3 C7 C4 180.000 0.000 0 DMY var_12 N3 C7 C4 C3 22.759 20.000 1 DMY var_13 C7 C4 N2 C5 -176.917 20.000 1 DMY var_14 C4 N2 C6 H61 0.000 20.000 1 DMY CONST_14 C4 N2 C5 C2 0.000 0.000 0 DMY CONST_15 C7 C4 C3 C2 180.000 0.000 0 DMY CONST_16 C4 C3 C2 N1 180.000 0.000 0 DMY CONST_17 C4 C3 C2 C5 0.000 0.000 0 DMY var_15 C3 C2 N1 C1 179.562 20.000 1 DMY var_16 C2 N1 C1 O1 0.749 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 DMY plan-1 C2 0.020 DMY plan-1 N1 0.020 DMY plan-1 C3 0.020 DMY plan-1 C5 0.020 DMY plan-1 C4 0.020 DMY plan-1 N2 0.020 DMY plan-2 C7 0.020 DMY plan-2 C4 0.020 DMY plan-2 O2 0.020 DMY plan-2 N3 0.020 DMY plan-3 C8 0.020 DMY plan-3 N3 0.020 DMY plan-3 C9 0.020 DMY plan-3 C11 0.020 DMY plan-3 C10 0.020 DMY plan-3 N4 0.020 DMY plan-4 C13 0.020 DMY plan-4 C10 0.020 DMY plan-4 O3 0.020 DMY plan-4 N5 0.020 DMY plan-5 C14 0.020 DMY plan-5 N5 0.020 DMY plan-5 C15 0.020 DMY plan-5 C17 0.020 DMY plan-5 C16 0.020 DMY plan-5 N6 0.020 DMY plan-6 C19 0.020 DMY plan-6 C16 0.020 DMY plan-6 O4 0.020 DMY plan-6 N7 0.020 DMY plan-7 C22 0.020 DMY plan-7 C21 0.020 DMY plan-7 N8 0.020 DMY plan-7 N9 0.020