# 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 Gr G 'Guanosine ' RNA 34 23 . # data_comp_Gr # 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 Gr P P P 0.714 Gr O1P O OP -0.340 Gr O2P O OP -0.340 Gr O5* O OC2 -0.267 Gr C5* C CH2 0.066 Gr H5*1 H HCH2 0.005 Gr H5*2 H HCH2 0.005 Gr C4* C CH1 0.084 Gr H4* H HCH1 0.010 Gr O4* O O2 -0.193 Gr C1* C CH1 0.245 Gr H1* H HCH1 0.005 Gr N9 N NR5 -0.190 Gr C8 C CR15 0.184 Gr H8 H HCR5 0.030 Gr N7 N NRD5 -0.287 Gr C5 C CR56 -0.044 Gr C4 C CR56 0.245 Gr N3 N NRD6 -0.351 Gr C2 C CR6 0.421 Gr N2 N NH2 -0.379 Gr H21 H HNH2 0.164 Gr H22 H HNH2 0.164 Gr N1 N NR16 -0.373 Gr H1 H HNR6 0.170 Gr C6 C CR6 0.357 Gr O6 O O -0.229 Gr C2* C CH1 -0.043 Gr H2* H HCH1 0.010 Gr O2* O OH1 -0.256 Gr HO2* H HOH1 0.010 Gr C3* C CH1 0.081 Gr H3* H HCH1 0.005 Gr O3* O OC2 -0.267 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 Gr P n/a O5* START Gr O1P P . . Gr O2P P . . Gr O5* P C5* . Gr C5* O5* C4* . Gr H5*1 C5* . . Gr H5*2 C5* . . Gr C4* C5* C3* . Gr H4* C4* . . Gr O4* C4* C1* . Gr C1* O4* C2* . Gr H1* C1* . . Gr N9 C1* C8 . Gr C8 N9 N7 . Gr H8 C8 . . Gr N7 C8 C5 . Gr C5 N7 C4 . Gr C4 C5 N3 . Gr N3 C4 C2 . Gr C2 N3 N1 . Gr N2 C2 H22 . Gr H21 N2 . . Gr H22 N2 . . Gr N1 C2 C6 . Gr H1 N1 . . Gr C6 N1 O6 . Gr O6 C6 . . Gr C2* C1* O2* . Gr H2* C2* . . Gr O2* C2* HO2* . Gr HO2* O2* . . Gr C3* C4* O3* . Gr H3* C3* . . Gr O3* C3* . END Gr C2* C3* . ADD Gr N9 C4 . ADD Gr C6 C5 . 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 Gr P O5* coval 1.600 0.020 Gr P O1P coval 1.480 0.020 Gr P O2P coval 1.480 0.020 Gr C1* C2* coval 1.525 0.020 Gr C2* C3* coval 1.525 0.020 Gr C3* C4* coval 1.523 0.020 Gr C3* O3* coval 1.422 0.030 Gr C4* C5* coval 1.518 0.020 Gr C4* O4* coval 1.450 0.020 Gr O4* C1* coval 1.414 0.020 Gr C5* O5* coval 1.423 0.030 Gr C2* O2* coval 1.414 0.020 Gr C5* H5*1 coval 0.980 0.020 Gr C5* H5*2 coval 0.980 0.020 Gr C4* H4* coval 0.980 0.020 Gr C1* H1* coval 0.980 0.020 Gr C2* H2* coval 0.980 0.020 Gr O2* HO2* coval 0.980 0.020 Gr C3* H3* coval 0.980 0.020 Gr N1 C2 coval 1.375 0.020 Gr C2 N3 coval 1.327 0.020 Gr N3 C4 coval 1.355 0.020 Gr C4 C5 coval 1.377 0.020 Gr C5 C6 coval 1.415 0.020 Gr C6 N1 coval 1.393 0.020 Gr C5 N7 coval 1.389 0.020 Gr N7 C8 coval 1.304 0.020 Gr C8 N9 coval 1.374 0.020 Gr N9 C4 coval 1.377 0.020 Gr C2 N2 coval 1.341 0.020 Gr C6 O6 coval 1.239 0.020 Gr N9 C1* coval 1.460 0.020 Gr N1 H1 coval 0.980 0.020 Gr C8 H8 coval 0.980 0.020 Gr N2 H21 coval 0.980 0.020 Gr N2 H22 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 Gr C6 N1 C2 124.900 3.000 Gr N1 C2 N3 124.000 3.000 Gr C2 N3 C4 111.800 3.000 Gr N3 C4 C5 128.400 3.000 Gr C4 C5 C6 119.100 3.000 Gr C5 C6 N1 111.700 3.000 Gr C4 C5 N7 110.800 3.000 Gr C5 N7 C8 104.200 3.000 Gr N7 C8 N9 113.500 3.000 Gr C8 N9 C4 106.000 3.000 Gr C1* N9 C4 127.000 3.000 Gr C1* N9 C8 127.000 3.000 Gr N9 C4 C5 105.600 3.000 Gr N3 C4 N9 126.000 3.000 Gr C6 C5 N7 130.100 3.000 Gr N1 C2 N2 116.300 3.000 Gr N3 C2 N2 119.700 3.000 Gr N1 C6 O6 120.000 3.000 Gr C5 C6 O6 128.300 3.000 Gr N9 C1* O4* 108.400 3.000 Gr N9 C1* C2* 113.500 3.000 Gr C6 N1 H1 117.600 3.000 Gr C2 N1 H1 117.600 3.000 Gr C2 N2 H21 120.000 3.000 Gr C2 N2 H22 120.000 3.000 Gr H21 N2 H22 120.000 3.000 Gr N9 C8 H8 123.300 3.000 Gr N7 C8 H8 123.300 3.000 Gr O4* C1* C2* 106.400 3.000 Gr C1* C2* C3* 101.600 3.000 Gr C2* C3* C4* 102.400 3.000 Gr C2* C3* O3* 111.500 3.000 Gr O3* C3* C4* 110.000 3.000 Gr C3* C4* C5* 114.900 3.000 Gr C3* C4* O4* 105.400 3.000 Gr O4* C4* C5* 109.400 3.000 Gr C4* O4* C1* 109.700 3.000 Gr C4* C5* O5* 110.800 3.000 Gr C5* O5* P 120.000 3.000 Gr O5* P O1P 109.000 3.000 Gr O1P P O2P 120.000 3.000 Gr O5* P O2P 108.000 3.000 Gr C1* C2* O2* 110.200 3.000 Gr O2* C2* C3* 112.400 3.000 Gr O5* C5* H5*1 109.000 3.000 Gr O5* C5* H5*2 109.000 3.000 Gr C4* C5* H5*1 109.000 3.000 Gr C4* C5* H5*2 109.000 3.000 Gr H5*1 C5* H5*2 109.000 3.000 Gr C5* C4* H4* 109.000 3.000 Gr O4* C4* H4* 109.000 3.000 Gr C3* C4* H4* 109.000 3.000 Gr O4* C1* H1* 109.000 3.000 Gr C2* C1* H1* 109.000 3.000 Gr N9 C1* H1* 109.000 3.000 Gr C1* C2* H2* 109.000 3.000 Gr O2* C2* H2* 109.000 3.000 Gr C2* O2* HO2* 109.000 3.000 Gr C4* C3* H3* 109.000 3.000 Gr C3* C2* H2* 109.000 3.000 Gr C2* C3* H3* 109.000 3.000 Gr O3* C3* H3* 109.000 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 Gr beta P O5* C5* C4* 170.000 25.000 3 Gr gamma O5* C5* C4* C3* 55.000 20.000 3 Gr delta C5* C4* C3* O3* 88.000 30.000 3 Gr nu0 C4* O4* C1* C2* 13.000 40.000 3 Gr nu1 O4* C1* C2* C3* -33.000 40.000 3 Gr nu4 C5* C4* O4* C1* 137.000 40.000 3 Gr chi O4* C1* N9 C8 30.000 40.000 2 Gr CONST_01 C1* N9 C8 N7 180.000 0.000 0 Gr CONST_02 N9 C8 N7 C5 0.000 0.000 0 Gr CONST_03 C8 N7 C5 C4 0.000 0.000 0 Gr CONST_04 N7 C5 C4 N3 180.000 0.000 0 Gr CONST_05 C5 C4 N3 C2 0.000 0.000 0 Gr CONST_06 C4 N3 C2 N1 0.000 0.000 0 Gr hh1 N3 C2 N2 H22 0.000 40.000 1 Gr CONST_07 N3 C2 N1 C6 0.000 0.000 0 Gr CONST_08 C2 N1 C6 C5 0.000 0.000 0 Gr dih_1 C1* C2* C3* C4* 37.053 10.000 1 Gr dih_2 C5* C4* C3* C2* -155.590 10.000 1 Gr dih_3 C1* O4* C4* C5* 144.260 10.000 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 Gr chir_01 C3* C2* O3* C4* positiv Gr chir_02 C4* C3* O4* C5* positiv Gr chir_03 C1* N9 O4* C2* positiv Gr chir_04 C2* C1* O2* C3* 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 Gr plan N1 0.020 Gr plan C2 0.020 Gr plan N2 0.020 Gr plan N3 0.020 Gr plan C4 0.020 Gr plan C5 0.020 Gr plan C6 0.020 Gr plan O6 0.020 Gr plan N7 0.020 Gr plan C8 0.020 Gr plan N9 0.020 Gr plan C1* 0.020