# 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 CMP . 'ADENOSINE-3*,5*-CYCLIC-MONOPHOSPHATE' non-polymer 34 22 . # data_comp_CMP # 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 CMP O1P O OP 0.000 CMP P P P 0.000 CMP O2P O OH1 0.000 CMP HOP2 H HOH1 0.000 CMP O5* O O2 0.000 CMP C5* C CH2 0.000 CMP H5*1 H HCH2 0.000 CMP H5*2 H HCH2 0.000 CMP C4* C CH1 0.000 CMP H4* H HCH1 0.000 CMP O4* O O2 0.000 CMP C3* C CH1 0.000 CMP H3* H HCH1 0.000 CMP O3* O O2 0.000 CMP C2* C CH1 0.000 CMP H2* H HCH1 0.000 CMP O2* O OH1 0.000 CMP HO2* H HOH1 0.000 CMP C1* C CH1 0.000 CMP H1* H HCH1 0.000 CMP N9 N NR5 0.000 CMP C8 C CR15 0.000 CMP H8 H HCR5 0.000 CMP N7 N NR15 0.000 CMP C5 C CR56 0.000 CMP C6 C CR6 0.000 CMP N6 N NH2 0.000 CMP HN62 H HNH2 0.000 CMP HN61 H HNH2 0.000 CMP C4 C CR56 0.000 CMP N3 N NR16 0.000 CMP C2 C CR16 0.000 CMP H2 H HCR6 0.000 CMP N1 N NR16 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 CMP O1P n/a P START CMP P O1P O5* . CMP O2P P HOP2 . CMP HOP2 O2P . . CMP O5* P C5* . CMP C5* O5* C4* . CMP H5*1 C5* . . CMP H5*2 C5* . . CMP C4* C5* C3* . CMP H4* C4* . . CMP O4* C4* . . CMP C3* C4* C2* . CMP H3* C3* . . CMP O3* C3* . . CMP C2* C3* C1* . CMP H2* C2* . . CMP O2* C2* HO2* . CMP HO2* O2* . . CMP C1* C2* N9 . CMP H1* C1* . . CMP N9 C1* C8 . CMP C8 N9 N7 . CMP H8 C8 . . CMP N7 C8 C5 . CMP C5 N7 C4 . CMP C6 C5 N6 . CMP N6 C6 HN61 . CMP HN62 N6 . . CMP HN61 N6 . . CMP C4 C5 N3 . CMP N3 C4 C2 . CMP C2 N3 N1 . CMP H2 C2 . . CMP N1 C2 . END CMP P O3* . ADD CMP O4* C1* . ADD CMP N9 C4 . ADD CMP 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 CMP P O1P coval 1.480 0.020 CMP P O3* coval 1.610 0.020 CMP O2P P coval 1.540 0.020 CMP HOP2 O2P coval 0.980 0.020 CMP O5* P coval 1.610 0.020 CMP C5* O5* coval 1.410 0.020 CMP H5*1 C5* coval 1.090 0.020 CMP H5*2 C5* coval 1.090 0.020 CMP C4* C5* coval 1.524 0.020 CMP H4* C4* coval 1.090 0.020 CMP O4* C4* coval 1.410 0.020 CMP O4* C1* coval 1.410 0.020 CMP C3* C4* coval 1.524 0.020 CMP H3* C3* coval 1.090 0.020 CMP O3* C3* coval 1.410 0.020 CMP C2* C3* coval 1.524 0.020 CMP H2* C2* coval 1.090 0.020 CMP O2* C2* coval 1.410 0.020 CMP HO2* O2* coval 0.980 0.020 CMP C1* C2* coval 1.524 0.020 CMP H1* C1* coval 1.090 0.020 CMP N9 C1* coval 1.475 0.020 CMP N9 C4 coval 1.375 0.020 CMP C8 N9 coval 1.370 0.020 CMP H8 C8 coval 1.090 0.020 CMP N7 C8 coval 1.350 0.020 CMP C5 N7 coval 1.350 0.020 CMP C6 C5 coval 1.390 0.020 CMP C6 N1 coval 1.380 0.020 CMP N6 C6 coval 1.330 0.020 CMP HN62 N6 coval 1.015 0.020 CMP HN61 N6 coval 1.015 0.020 CMP C4 C5 coval 1.390 0.020 CMP N3 C4 coval 1.355 0.020 CMP C2 N3 coval 1.380 0.020 CMP H2 C2 coval 1.090 0.020 CMP N1 C2 coval 1.380 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 CMP O1P P O2P 109.500 3.000 CMP O1P P O5* 108.200 3.000 CMP O1P P O3* 108.200 3.000 CMP O2P P O5* 109.500 3.000 CMP O2P P O3* 109.500 3.000 CMP O5* P O3* 102.600 3.000 CMP P O2P HOP2 120.000 3.000 CMP P O5* C5* 120.500 3.000 CMP O5* C5* H5*1 109.470 3.000 CMP O5* C5* H5*2 109.470 3.000 CMP O5* C5* C4* 109.470 3.000 CMP H5*1 C5* H5*2 107.900 3.000 CMP H5*1 C5* C4* 109.470 3.000 CMP H5*2 C5* C4* 109.470 3.000 CMP C5* C4* H4* 108.340 3.000 CMP C5* C4* O4* 109.470 3.000 CMP C5* C4* C3* 111.000 3.000 CMP H4* C4* O4* 109.470 3.000 CMP H4* C4* C3* 108.340 3.000 CMP O4* C4* C3* 109.470 3.000 CMP C4* O4* C1* 111.800 3.000 CMP C4* C3* H3* 108.340 3.000 CMP C4* C3* O3* 109.470 3.000 CMP C4* C3* C2* 111.000 3.000 CMP H3* C3* O3* 109.470 3.000 CMP H3* C3* C2* 108.340 3.000 CMP O3* C3* C2* 109.470 3.000 CMP C3* O3* P 120.500 3.000 CMP C3* C2* H2* 108.340 3.000 CMP C3* C2* O2* 109.470 3.000 CMP C3* C2* C1* 111.000 3.000 CMP H2* C2* O2* 109.470 3.000 CMP H2* C2* C1* 108.340 3.000 CMP O2* C2* C1* 109.470 3.000 CMP C2* O2* HO2* 109.470 3.000 CMP C2* C1* H1* 108.340 3.000 CMP C2* C1* N9 109.470 3.000 CMP C2* C1* O4* 109.470 3.000 CMP H1* C1* N9 109.470 3.000 CMP H1* C1* O4* 109.470 3.000 CMP N9 C1* O4* 109.470 3.000 CMP C1* N9 C8 126.000 3.000 CMP C1* N9 C4 126.000 3.000 CMP C8 N9 C4 108.000 3.000 CMP N9 C8 H8 126.000 3.000 CMP N9 C8 N7 108.000 3.000 CMP H8 C8 N7 126.000 3.000 CMP C8 N7 C5 108.000 3.000 CMP N7 C5 C6 132.000 3.000 CMP N7 C5 C4 108.000 3.000 CMP C6 C5 C4 120.000 3.000 CMP C5 C6 N6 120.000 3.000 CMP C5 C6 N1 120.000 3.000 CMP N6 C6 N1 120.000 3.000 CMP C6 N6 HN62 120.000 3.000 CMP C6 N6 HN61 120.000 3.000 CMP HN62 N6 HN61 120.000 3.000 CMP C5 C4 N3 120.000 3.000 CMP C5 C4 N9 108.000 3.000 CMP N3 C4 N9 132.000 3.000 CMP C4 N3 C2 120.000 3.000 CMP N3 C2 H2 120.000 3.000 CMP N3 C2 N1 120.000 3.000 CMP H2 C2 N1 120.000 3.000 CMP C2 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 CMP var_1 O1P P O2P HOP2 0.000 20.000 1 CMP var_2 O1P P O5* C5* 59.987 20.000 1 CMP var_3 P O5* C5* C4* 59.199 20.000 1 CMP var_4 O5* C5* C4* C3* -57.746 20.000 3 CMP var_5 C5* C4* O4* C1* 160.181 20.000 1 CMP var_6 C5* C4* C3* C2* -169.618 20.000 3 CMP var_7 C4* C3* O3* P -59.724 20.000 1 CMP var_8 C4* C3* C2* C1* 37.248 20.000 3 CMP var_9 C3* C2* O2* HO2* 0.000 20.000 1 CMP var_10 C3* C2* C1* N9 105.502 20.000 3 CMP var_11 C3* C2* C1* O4* -13.615 20.000 3 CMP var_12 C2* C1* N9 C8 -57.212 20.000 1 CMP var_13 C2* C1* N9 C4 118.577 20.000 1 CMP CONST_1 C1* N9 C8 N7 180.000 0.000 0 CMP CONST_2 N9 C8 N7 C5 0.000 0.000 0 CMP CONST_3 C8 N7 C5 C4 0.000 0.000 0 CMP CONST_4 N7 C5 C6 N6 0.000 0.000 0 CMP CONST_5 N7 C5 C6 N1 180.000 0.000 0 CMP var_14 C5 C6 N6 HN61 0.000 20.000 1 CMP CONST_6 N7 C5 C4 N3 180.000 0.000 0 CMP CONST_7 N7 C5 C4 N9 0.000 0.000 0 CMP CONST_8 C5 C4 N3 C2 0.000 0.000 0 CMP CONST_9 C4 N3 C2 N1 0.000 0.000 0 CMP CONST_10 N3 C2 N1 C6 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 CMP chir_01 C4* C5* O4* C3* negativ CMP chir_02 C3* C4* O3* C2* negativ CMP chir_03 C2* C3* O2* C1* negativ CMP 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 CMP plan-1 N9 0.020 CMP plan-1 C1* 0.020 CMP plan-1 C8 0.020 CMP plan-1 C4 0.020 CMP plan-1 N7 0.020 CMP plan-1 C5 0.020 CMP plan-1 C6 0.020 CMP plan-1 N1 0.020 CMP plan-1 C2 0.020 CMP plan-1 N3 0.020