# 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 5GP . 'GUANOSINE-5*-MONOPHOSPHATE ' non-polymer 38 24 . # data_comp_5GP # 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 5GP O6 O O 0.000 5GP C6 C CR6 0.000 5GP C5 C CR6 0.000 5GP C4 C CR6 0.000 5GP N3 N NR16 0.000 5GP C2 C CR6 0.000 5GP N2 N NH2 0.000 5GP HN22 H HNH2 0.000 5GP HN21 H HNH2 0.000 5GP N1 N NR16 0.000 5GP HN1 H HNR6 0.000 5GP N7 N NR5 0.000 5GP C8 C CR15 0.000 5GP H8 H HCR5 0.000 5GP N9 N NR5 0.000 5GP C1* C CH1 0.000 5GP H1* H HCH1 0.000 5GP C2* C CH1 0.000 5GP H2* H HCH1 0.000 5GP O2* O OH1 0.000 5GP HO2* H HOH1 0.000 5GP C3* C CH1 0.000 5GP H3* H HCH1 0.000 5GP O3* O OH1 0.000 5GP HO3* H HOH1 0.000 5GP O4* O O2 0.000 5GP C4* C CH1 0.000 5GP H4* H HCH1 0.000 5GP C5* C CH2 0.000 5GP H5*1 H HCH2 0.000 5GP H5*2 H HCH2 0.000 5GP O5* O O2 0.000 5GP P P P 0.000 5GP O1P O OP 0.000 5GP O2P O OH1 0.000 5GP HOP2 H HOH1 0.000 5GP O3P O OH1 0.000 5GP HOP3 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 5GP O6 n/a C6 START 5GP C6 O6 C5 . 5GP C5 C6 N7 . 5GP C4 C5 N3 . 5GP N3 C4 C2 . 5GP C2 N3 N1 . 5GP N2 C2 HN21 . 5GP HN22 N2 . . 5GP HN21 N2 . . 5GP N1 C2 HN1 . 5GP HN1 N1 . . 5GP N7 C5 C8 . 5GP C8 N7 N9 . 5GP H8 C8 . . 5GP N9 C8 C1* . 5GP C1* N9 O4* . 5GP H1* C1* . . 5GP C2* C1* C3* . 5GP H2* C2* . . 5GP O2* C2* HO2* . 5GP HO2* O2* . . 5GP C3* C2* O3* . 5GP H3* C3* . . 5GP O3* C3* HO3* . 5GP HO3* O3* . . 5GP O4* C1* C4* . 5GP C4* O4* C5* . 5GP H4* C4* . . 5GP C5* C4* O5* . 5GP H5*1 C5* . . 5GP H5*2 C5* . . 5GP O5* C5* P . 5GP P O5* O3P . 5GP O1P P . . 5GP O2P P HOP2 . 5GP HOP2 O2P . . 5GP O3P P HOP3 . 5GP HOP3 O3P . END 5GP C4* C3* . ADD 5GP N9 C4 . ADD 5GP 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 5GP C6 O6 coval 1.230 0.020 5GP C6 N1 coval 1.380 0.020 5GP C5 C6 coval 1.390 0.020 5GP C4 C5 coval 1.390 0.020 5GP N3 C4 coval 1.380 0.020 5GP C2 N3 coval 1.380 0.020 5GP N2 C2 coval 1.330 0.020 5GP HN22 N2 coval 1.015 0.020 5GP HN21 N2 coval 1.015 0.020 5GP N1 C2 coval 1.380 0.020 5GP HN1 N1 coval 1.040 0.020 5GP N7 C5 coval 1.350 0.020 5GP C8 N7 coval 1.370 0.020 5GP H8 C8 coval 1.090 0.020 5GP N9 C8 coval 1.370 0.020 5GP N9 C4 coval 1.350 0.020 5GP C1* N9 coval 1.475 0.020 5GP H1* C1* coval 1.090 0.020 5GP C2* C1* coval 1.524 0.020 5GP H2* C2* coval 1.090 0.020 5GP O2* C2* coval 1.410 0.020 5GP HO2* O2* coval 0.980 0.020 5GP C3* C2* coval 1.524 0.020 5GP H3* C3* coval 1.090 0.020 5GP O3* C3* coval 1.410 0.020 5GP HO3* O3* coval 0.980 0.020 5GP O4* C1* coval 1.410 0.020 5GP C4* O4* coval 1.410 0.020 5GP C4* C3* coval 1.524 0.020 5GP H4* C4* coval 1.090 0.020 5GP C5* C4* coval 1.524 0.020 5GP H5*1 C5* coval 1.090 0.020 5GP H5*2 C5* coval 1.090 0.020 5GP O5* C5* coval 1.410 0.020 5GP P O5* coval 1.610 0.020 5GP O1P P coval 1.480 0.020 5GP O2P P coval 1.480 0.020 5GP HOP2 O2P coval 0.980 0.020 5GP O3P P coval 1.480 0.020 5GP HOP3 O3P 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 5GP O6 C6 C5 120.000 3.000 5GP O6 C6 N1 120.000 3.000 5GP C5 C6 N1 120.000 3.000 5GP C6 C5 C4 120.000 3.000 5GP C6 C5 N7 132.000 3.000 5GP C4 C5 N7 132.000 3.000 5GP C5 C4 N3 120.000 3.000 5GP C5 C4 N9 132.000 3.000 5GP N3 C4 N9 120.000 3.000 5GP C4 N3 C2 120.000 3.000 5GP N3 C2 N2 120.000 3.000 5GP N3 C2 N1 120.000 3.000 5GP N2 C2 N1 120.000 3.000 5GP C2 N2 HN22 120.000 3.000 5GP C2 N2 HN21 120.000 3.000 5GP HN22 N2 HN21 120.000 3.000 5GP C2 N1 HN1 120.000 3.000 5GP C2 N1 C6 120.000 3.000 5GP HN1 N1 C6 120.000 3.000 5GP C5 N7 C8 108.000 3.000 5GP N7 C8 H8 126.000 3.000 5GP N7 C8 N9 108.000 3.000 5GP H8 C8 N9 126.000 3.000 5GP C8 N9 C1* 126.000 3.000 5GP C8 N9 C4 108.000 3.000 5GP C1* N9 C4 108.000 3.000 5GP N9 C1* H1* 109.470 3.000 5GP N9 C1* C2* 109.470 3.000 5GP N9 C1* O4* 109.470 3.000 5GP H1* C1* C2* 108.340 3.000 5GP H1* C1* O4* 109.470 3.000 5GP C2* C1* O4* 109.470 3.000 5GP C1* C2* H2* 108.340 3.000 5GP C1* C2* O2* 109.470 3.000 5GP C1* C2* C3* 111.000 3.000 5GP H2* C2* O2* 109.470 3.000 5GP H2* C2* C3* 108.340 3.000 5GP O2* C2* C3* 109.470 3.000 5GP C2* O2* HO2* 109.470 3.000 5GP C2* C3* H3* 108.340 3.000 5GP C2* C3* O3* 109.470 3.000 5GP C2* C3* C4* 111.000 3.000 5GP H3* C3* O3* 109.470 3.000 5GP H3* C3* C4* 108.340 3.000 5GP O3* C3* C4* 109.470 3.000 5GP C3* O3* HO3* 109.470 3.000 5GP C1* O4* C4* 111.800 3.000 5GP O4* C4* H4* 109.470 3.000 5GP O4* C4* C5* 109.470 3.000 5GP O4* C4* C3* 109.470 3.000 5GP H4* C4* C5* 108.340 3.000 5GP H4* C4* C3* 108.340 3.000 5GP C5* C4* C3* 111.000 3.000 5GP C4* C5* H5*1 109.470 3.000 5GP C4* C5* H5*2 109.470 3.000 5GP C4* C5* O5* 109.470 3.000 5GP H5*1 C5* H5*2 107.900 3.000 5GP H5*1 C5* O5* 109.470 3.000 5GP H5*2 C5* O5* 109.470 3.000 5GP C5* O5* P 120.500 3.000 5GP O5* P O1P 108.200 3.000 5GP O5* P O2P 109.500 3.000 5GP O5* P O3P 109.500 3.000 5GP O1P P O2P 109.500 3.000 5GP O1P P O3P 109.500 3.000 5GP O2P P O3P 109.500 3.000 5GP P O2P HOP2 120.000 3.000 5GP P O3P HOP3 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 5GP CONST_1 O6 C6 C5 N7 0.000 0.000 0 5GP CONST_2 C6 C5 C4 N3 0.000 0.000 0 5GP CONST_3 C6 C5 C4 N9 180.000 0.000 0 5GP CONST_4 C5 C4 N3 C2 0.000 0.000 0 5GP CONST_5 C4 N3 C2 N1 0.000 0.000 0 5GP var_1 N3 C2 N2 HN21 0.000 20.000 1 5GP CONST_6 N3 C2 N1 C6 0.000 0.000 0 5GP var_2 C6 C5 N7 C8 176.128 20.000 1 5GP CONST_7 C5 N7 C8 N9 0.000 0.000 0 5GP CONST_8 N7 C8 N9 C1* 180.000 0.000 0 5GP CONST_9 N7 C8 N9 C4 0.000 0.000 0 5GP var_3 C8 N9 C1* O4* 29.440 20.000 1 5GP var_4 N9 C1* C2* C3* 84.478 20.000 3 5GP var_5 C1* C2* O2* HO2* 0.000 20.000 1 5GP var_6 C1* C2* C3* O3* 154.522 20.000 3 5GP var_7 C1* C2* C3* C4* 33.532 20.000 3 5GP var_8 C2* C3* O3* HO3* 0.000 20.000 1 5GP var_9 N9 C1* O4* C4* -98.459 20.000 1 5GP var_10 C1* O4* C4* C5* 128.256 20.000 1 5GP var_11 C1* O4* C4* C3* 4.327 20.000 1 5GP var_12 O4* C4* C5* O5* 153.900 20.000 3 5GP var_13 C4* C5* O5* P 176.825 20.000 1 5GP var_14 C5* O5* P O3P 18.326 20.000 1 5GP var_15 O5* P O2P HOP2 0.000 20.000 1 5GP var_16 O5* P O3P HOP3 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 5GP chir_01 C4* C5* O4* C3* negativ 5GP chir_02 C3* C4* O3* C2* negativ 5GP chir_03 C2* C3* O2* C1* negativ 5GP chir_04 C1* O4* C2* N9 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 5GP plan-1 C5 0.020 5GP plan-1 N7 0.020 5GP plan-1 C6 0.020 5GP plan-1 C4 0.020 5GP plan-1 N1 0.020 5GP plan-1 C2 0.020 5GP plan-1 N3 0.020 5GP plan-1 N2 0.020 5GP plan-1 O6 0.020