# 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 UMP . '2*-DEOXYURIDINE 5*-MONOPHOSPHATE ' non-polymer 33 20 . # data_comp_UMP # 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 UMP O1P O OP 0.000 UMP P P P 0.000 UMP O2P O OH1 0.000 UMP HOP2 H HOH1 0.000 UMP O3P O OH1 0.000 UMP HOP3 H HOH1 0.000 UMP O5* O O2 0.000 UMP C5* C CH2 0.000 UMP H5*1 H HCH2 0.000 UMP H5*2 H HCH2 0.000 UMP C4* C CH1 0.000 UMP H4* H HCH1 0.000 UMP O4* O O2 0.000 UMP C3* C CH1 0.000 UMP H3* H HCH1 0.000 UMP O3* O OH1 0.000 UMP HO3* H HOH1 0.000 UMP C2* C CH2 0.000 UMP H2*1 H HCH2 0.000 UMP H2*2 H HCH2 0.000 UMP C1* C CH1 0.000 UMP H1* H HCH1 0.000 UMP N1 N NR6 0.000 UMP C2 C CR6 0.000 UMP O2 O O 0.000 UMP N3 N NR16 0.000 UMP HN3 H HNR6 0.000 UMP C4 C CR6 0.000 UMP O4 O O 0.000 UMP C5 C CR16 0.000 UMP H5 H HCR6 0.000 UMP C6 C CR16 0.000 UMP 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 UMP O1P n/a P START UMP P O1P O5* . UMP O2P P HOP2 . UMP HOP2 O2P . . UMP O3P P HOP3 . UMP HOP3 O3P . . UMP O5* P C5* . UMP C5* O5* C4* . UMP H5*1 C5* . . UMP H5*2 C5* . . UMP C4* C5* C3* . UMP H4* C4* . . UMP O4* C4* . . UMP C3* C4* C2* . UMP H3* C3* . . UMP O3* C3* HO3* . UMP HO3* O3* . . UMP C2* C3* C1* . UMP H2*1 C2* . . UMP H2*2 C2* . . UMP C1* C2* N1 . UMP H1* C1* . . UMP N1 C1* C2 . UMP C2 N1 N3 . UMP O2 C2 . . UMP N3 C2 C4 . UMP HN3 N3 . . UMP C4 N3 C5 . UMP O4 C4 . . UMP C5 C4 C6 . UMP H5 C5 . . UMP C6 C5 H6 . UMP H6 C6 . END UMP O4* C1* . ADD UMP C6 N1 . 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 UMP P O1P coval 1.480 0.020 UMP O2P P coval 1.540 0.020 UMP HOP2 O2P coval 0.980 0.020 UMP O3P P coval 1.540 0.020 UMP HOP3 O3P coval 0.980 0.020 UMP O5* P coval 1.610 0.020 UMP C5* O5* coval 1.410 0.020 UMP H5*1 C5* coval 1.090 0.020 UMP H5*2 C5* coval 1.090 0.020 UMP C4* C5* coval 1.524 0.020 UMP H4* C4* coval 1.090 0.020 UMP O4* C4* coval 1.410 0.020 UMP C3* C4* coval 1.524 0.020 UMP H3* C3* coval 1.090 0.020 UMP O3* C3* coval 1.410 0.020 UMP HO3* O3* coval 0.980 0.020 UMP C2* C3* coval 1.524 0.020 UMP H2*1 C2* coval 1.090 0.020 UMP H2*2 C2* coval 1.090 0.020 UMP C1* C2* coval 1.524 0.020 UMP C1* O4* coval 1.410 0.020 UMP H1* C1* coval 1.090 0.020 UMP N1 C1* coval 1.475 0.020 UMP N1 C6 coval 1.365 0.020 UMP C2 N1 coval 1.380 0.020 UMP O2 C2 coval 1.230 0.020 UMP N3 C2 coval 1.380 0.020 UMP HN3 N3 coval 1.040 0.020 UMP C4 N3 coval 1.380 0.020 UMP O4 C4 coval 1.230 0.020 UMP C5 C4 coval 1.390 0.020 UMP H5 C5 coval 1.090 0.020 UMP C6 C5 coval 1.390 0.020 UMP 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 UMP O1P P O2P 109.500 3.000 UMP O1P P O3P 109.500 3.000 UMP O1P P O5* 108.200 3.000 UMP O2P P O3P 109.500 3.000 UMP O2P P O5* 109.500 3.000 UMP O3P P O5* 109.500 3.000 UMP P O2P HOP2 120.000 3.000 UMP P O3P HOP3 120.000 3.000 UMP P O5* C5* 120.500 3.000 UMP O5* C5* H5*1 109.470 3.000 UMP O5* C5* H5*2 109.470 3.000 UMP O5* C5* C4* 109.470 3.000 UMP H5*1 C5* H5*2 107.900 3.000 UMP H5*1 C5* C4* 109.470 3.000 UMP H5*2 C5* C4* 109.470 3.000 UMP C5* C4* H4* 108.340 3.000 UMP C5* C4* O4* 109.470 3.000 UMP C5* C4* C3* 111.000 3.000 UMP H4* C4* O4* 109.470 3.000 UMP H4* C4* C3* 108.340 3.000 UMP O4* C4* C3* 109.470 3.000 UMP C4* O4* C1* 111.800 3.000 UMP C4* C3* H3* 108.340 3.000 UMP C4* C3* O3* 109.470 3.000 UMP C4* C3* C2* 111.000 3.000 UMP H3* C3* O3* 109.470 3.000 UMP H3* C3* C2* 108.340 3.000 UMP O3* C3* C2* 109.470 3.000 UMP C3* O3* HO3* 109.470 3.000 UMP C3* C2* H2*1 109.470 3.000 UMP C3* C2* H2*2 109.470 3.000 UMP C3* C2* C1* 111.000 3.000 UMP H2*1 C2* H2*2 107.900 3.000 UMP H2*1 C2* C1* 109.470 3.000 UMP H2*2 C2* C1* 109.470 3.000 UMP C2* C1* H1* 108.340 3.000 UMP C2* C1* N1 109.470 3.000 UMP C2* C1* O4* 109.470 3.000 UMP H1* C1* N1 109.470 3.000 UMP H1* C1* O4* 109.470 3.000 UMP N1 C1* O4* 109.470 3.000 UMP C1* N1 C2 120.000 3.000 UMP C1* N1 C6 120.000 3.000 UMP C2 N1 C6 120.000 3.000 UMP N1 C2 O2 120.000 3.000 UMP N1 C2 N3 120.000 3.000 UMP O2 C2 N3 120.000 3.000 UMP C2 N3 HN3 120.000 3.000 UMP C2 N3 C4 120.000 3.000 UMP HN3 N3 C4 120.000 3.000 UMP N3 C4 O4 120.000 3.000 UMP N3 C4 C5 120.000 3.000 UMP O4 C4 C5 120.000 3.000 UMP C4 C5 H5 120.000 3.000 UMP C4 C5 C6 120.000 3.000 UMP H5 C5 C6 120.000 3.000 UMP C5 C6 H6 120.000 3.000 UMP C5 C6 N1 120.000 3.000 UMP 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 UMP var_1 O1P P O2P HOP2 0.000 20.000 1 UMP var_2 O1P P O3P HOP3 0.000 20.000 1 UMP var_3 O1P P O5* C5* 174.889 20.000 1 UMP var_4 P O5* C5* C4* 128.122 20.000 1 UMP var_5 O5* C5* C4* C3* -62.783 20.000 3 UMP var_6 C5* C4* O4* C1* 112.733 20.000 1 UMP var_7 C5* C4* C3* C2* -92.387 20.000 3 UMP var_8 C4* C3* O3* HO3* 0.000 20.000 1 UMP var_9 C4* C3* C2* C1* -35.595 20.000 3 UMP var_10 C3* C2* C1* N1 158.891 20.000 3 UMP var_11 C3* C2* C1* O4* 22.075 20.000 3 UMP var_12 C2* C1* N1 C2 57.701 20.000 1 UMP var_13 C2* C1* N1 C6 -100.668 20.000 1 UMP CONST_1 C1* N1 C2 N3 180.000 0.000 0 UMP CONST_2 N1 C2 N3 C4 0.000 0.000 0 UMP CONST_3 C2 N3 C4 C5 0.000 0.000 0 UMP CONST_4 N3 C4 C5 C6 0.000 0.000 0 UMP 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 UMP chir_01 C1* N1 C2* O4* negativ UMP chir_02 C3* C2* C4* O3* negativ UMP chir_03 C4* C3* O4* C5* 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 UMP plan N1 0.020 UMP plan C2 0.020 UMP plan O2 0.020 UMP plan N3 0.020 UMP plan C4 0.020 UMP plan O4 0.020 UMP plan C5 0.020 UMP plan C6 0.020 UMP plan C1* 0.020