# 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 AMP . 'ADENOSINE MONOPHOSPHATE ' non-polymer 37 23 . # data_comp_AMP # 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 AMP O1P O OP 0.000 AMP P P P 0.000 AMP O2P O OH1 0.000 AMP HOP2 H HOH1 0.000 AMP O3P O OH1 0.000 AMP HOP3 H HOH1 0.000 AMP O5* O O2 0.000 AMP C5* C CH2 0.000 AMP H5*1 H HCH2 0.000 AMP H5*2 H HCH2 0.000 AMP C4* C CH1 0.000 AMP H4* H HCH1 0.000 AMP O4* O O2 0.000 AMP C1* C CH1 0.000 AMP H1* H HCH1 0.000 AMP C2* C CH1 0.000 AMP H2* H HCH1 0.000 AMP O2* O OH1 0.000 AMP HO2* H HOH1 0.000 AMP C3* C CH1 0.000 AMP H3* H HCH1 0.000 AMP O3* O OH1 0.000 AMP HO3* H HOH1 0.000 AMP N9 N NR5 0.000 AMP C8 C CR15 0.000 AMP H8 H HCR5 0.000 AMP N7 N NR15 0.000 AMP C5 C CR56 0.000 AMP C6 C CR6 0.000 AMP N6 N NH2 0.000 AMP HN62 H HNH2 0.000 AMP HN61 H HNH2 0.000 AMP C4 C CR56 0.000 AMP N3 N NR16 0.000 AMP C2 C CR16 0.000 AMP H2 H HCR6 0.000 AMP 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 AMP O1P n/a P START AMP P O1P O5* . AMP O2P P HOP2 . AMP HOP2 O2P . . AMP O3P P HOP3 . AMP HOP3 O3P . . AMP O5* P C5* . AMP C5* O5* C4* . AMP H5*1 C5* . . AMP H5*2 C5* . . AMP C4* C5* O4* . AMP H4* C4* . . AMP O4* C4* C1* . AMP C1* O4* N9 . AMP H1* C1* . . AMP C2* C1* C3* . AMP H2* C2* . . AMP O2* C2* HO2* . AMP HO2* O2* . . AMP C3* C2* O3* . AMP H3* C3* . . AMP O3* C3* HO3* . AMP HO3* O3* . . AMP N9 C1* C8 . AMP C8 N9 N7 . AMP H8 C8 . . AMP N7 C8 C5 . AMP C5 N7 C4 . AMP C6 C5 N6 . AMP N6 C6 HN61 . AMP HN62 N6 . . AMP HN61 N6 . . AMP C4 C5 N3 . AMP N3 C4 C2 . AMP C2 N3 N1 . AMP H2 C2 . . AMP N1 C2 . END 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 AMP P O1P coval 1.480 0.020 AMP O2P P coval 1.540 0.020 AMP HOP2 O2P coval 0.980 0.020 AMP O3P P coval 1.540 0.020 AMP HOP3 O3P coval 0.980 0.020 AMP O5* P coval 1.610 0.020 AMP C5* O5* coval 1.410 0.020 AMP H5*1 C5* coval 1.090 0.020 AMP H5*2 C5* coval 1.090 0.020 AMP C4* C5* coval 1.524 0.020 AMP C4* C3* coval 1.524 0.020 AMP H4* C4* coval 1.090 0.020 AMP O4* C4* coval 1.410 0.020 AMP C1* O4* coval 1.410 0.020 AMP H1* C1* coval 1.090 0.020 AMP C2* C1* coval 1.524 0.020 AMP H2* C2* coval 1.090 0.020 AMP O2* C2* coval 1.410 0.020 AMP HO2* O2* coval 0.980 0.020 AMP C3* C2* coval 1.524 0.020 AMP H3* C3* coval 1.090 0.020 AMP O3* C3* coval 1.410 0.020 AMP HO3* O3* coval 0.980 0.020 AMP N9 C1* coval 1.475 0.020 AMP N9 C4 coval 1.375 0.020 AMP C8 N9 coval 1.370 0.020 AMP H8 C8 coval 1.090 0.020 AMP N7 C8 coval 1.350 0.020 AMP C5 N7 coval 1.350 0.020 AMP C6 C5 coval 1.390 0.020 AMP C6 N1 coval 1.380 0.020 AMP N6 C6 coval 1.330 0.020 AMP HN62 N6 coval 1.015 0.020 AMP HN61 N6 coval 1.015 0.020 AMP C4 C5 coval 1.390 0.020 AMP N3 C4 coval 1.355 0.020 AMP C2 N3 coval 1.380 0.020 AMP H2 C2 coval 1.090 0.020 AMP 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 AMP O1P P O2P 109.500 3.000 AMP O1P P O3P 109.500 3.000 AMP O1P P O5* 108.200 3.000 AMP O2P P O3P 109.500 3.000 AMP O2P P O5* 109.500 3.000 AMP O3P P O5* 109.500 3.000 AMP P O2P HOP2 120.000 3.000 AMP P O3P HOP3 120.000 3.000 AMP P O5* C5* 120.500 3.000 AMP O5* C5* H5*1 109.470 3.000 AMP O5* C5* H5*2 109.470 3.000 AMP O5* C5* C4* 109.470 3.000 AMP H5*1 C5* H5*2 107.900 3.000 AMP H5*1 C5* C4* 109.470 3.000 AMP H5*2 C5* C4* 109.470 3.000 AMP C5* C4* H4* 108.340 3.000 AMP C5* C4* O4* 109.470 3.000 AMP C5* C4* C3* 111.000 3.000 AMP H4* C4* O4* 109.470 3.000 AMP H4* C4* C3* 108.340 3.000 AMP O4* C4* C3* 109.470 3.000 AMP C4* O4* C1* 111.800 3.000 AMP O4* C1* H1* 109.470 3.000 AMP O4* C1* C2* 109.470 3.000 AMP O4* C1* N9 109.470 3.000 AMP H1* C1* C2* 108.340 3.000 AMP H1* C1* N9 109.470 3.000 AMP C2* C1* N9 109.470 3.000 AMP C1* C2* H2* 108.340 3.000 AMP C1* C2* O2* 109.470 3.000 AMP C1* C2* C3* 111.000 3.000 AMP H2* C2* O2* 109.470 3.000 AMP H2* C2* C3* 108.340 3.000 AMP O2* C2* C3* 109.470 3.000 AMP C2* O2* HO2* 109.470 3.000 AMP C2* C3* H3* 108.340 3.000 AMP C2* C3* O3* 109.470 3.000 AMP C2* C3* C4* 111.000 3.000 AMP H3* C3* O3* 109.470 3.000 AMP H3* C3* C4* 108.340 3.000 AMP O3* C3* C4* 109.470 3.000 AMP C3* O3* HO3* 109.470 3.000 AMP C1* N9 C8 126.000 3.000 AMP C1* N9 C4 126.000 3.000 AMP C8 N9 C4 108.000 3.000 AMP N9 C8 H8 126.000 3.000 AMP N9 C8 N7 108.000 3.000 AMP H8 C8 N7 126.000 3.000 AMP C8 N7 C5 108.000 3.000 AMP N7 C5 C6 132.000 3.000 AMP N7 C5 C4 108.000 3.000 AMP C6 C5 C4 120.000 3.000 AMP C5 C6 N6 120.000 3.000 AMP C5 C6 N1 120.000 3.000 AMP N6 C6 N1 120.000 3.000 AMP C6 N6 HN62 120.000 3.000 AMP C6 N6 HN61 120.000 3.000 AMP HN62 N6 HN61 120.000 3.000 AMP C5 C4 N3 120.000 3.000 AMP C5 C4 N9 108.000 3.000 AMP N3 C4 N9 132.000 3.000 AMP C4 N3 C2 120.000 3.000 AMP N3 C2 H2 120.000 3.000 AMP N3 C2 N1 120.000 3.000 AMP H2 C2 N1 120.000 3.000 AMP 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 AMP var_1 O1P P O2P HOP2 0.000 20.000 1 AMP var_2 O1P P O3P HOP3 0.000 20.000 1 AMP var_3 O1P P O5* C5* 48.563 20.000 1 AMP var_4 P O5* C5* C4* -164.360 20.000 1 AMP var_5 O5* C5* C4* O4* -130.362 20.000 3 AMP var_6 O5* C5* C4* C3* -16.773 20.000 3 AMP var_7 C5* C4* O4* C1* 139.261 20.000 1 AMP var_8 C4* O4* C1* N9 -103.752 20.000 1 AMP var_9 O4* C1* C2* C3* -37.750 20.000 3 AMP var_10 C1* C2* O2* HO2* 0.000 20.000 1 AMP var_11 C1* C2* C3* O3* 162.341 20.000 3 AMP var_12 C1* C2* C3* C4* 46.329 20.000 3 AMP var_13 C2* C3* O3* HO3* 0.000 20.000 1 AMP var_14 O4* C1* N9 C8 31.911 20.000 1 AMP var_15 O4* C1* N9 C4 -156.343 20.000 1 AMP CONST_1 C1* N9 C8 N7 180.000 0.000 0 AMP CONST_2 N9 C8 N7 C5 0.000 0.000 0 AMP CONST_3 C8 N7 C5 C4 0.000 0.000 0 AMP CONST_4 N7 C5 C6 N6 0.000 0.000 0 AMP CONST_5 N7 C5 C6 N1 180.000 0.000 0 AMP var_16 C5 C6 N6 HN61 0.000 20.000 1 AMP CONST_6 N7 C5 C4 N3 180.000 0.000 0 AMP CONST_7 N7 C5 C4 N9 0.000 0.000 0 AMP CONST_8 C5 C4 N3 C2 0.000 0.000 0 AMP CONST_9 C4 N3 C2 N1 0.000 0.000 0 AMP 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 AMP chir_01 C4* C5* O4* C3* negativ AMP chir_02 C3* C4* O3* C2* negativ AMP chir_03 C2* C3* O2* C1* negativ AMP 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 AMP plan-1 N9 0.020 AMP plan-1 C1* 0.020 AMP plan-1 C8 0.020 AMP plan-1 C4 0.020 AMP plan-1 N7 0.020 AMP plan-1 C5 0.020 AMP plan-1 C6 0.020 AMP plan-1 N1 0.020 AMP plan-1 C2 0.020 AMP plan-1 N3 0.020 AMP plan-1 N6 0.020