# 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 CTP . 'CYTIDINE-5*-TRIPHOSPHATE ' non-polymer 45 29 . # data_comp_CTP # 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 CTP O1G O OP 0.000 CTP PG P P 0.000 CTP O2G O OH1 0.000 CTP HOG2 H HOH1 0.000 CTP O3G O OH1 0.000 CTP HOG3 H HOH1 0.000 CTP O3B O O2 0.000 CTP PB P P 0.000 CTP O1B O OP 0.000 CTP O2B O OH1 0.000 CTP HOB2 H HOH1 0.000 CTP O3A O O2 0.000 CTP PA P P 0.000 CTP O1A O OP 0.000 CTP O2A O OH1 0.000 CTP HOA2 H HOH1 0.000 CTP O5* O O2 0.000 CTP C5* C CH2 0.000 CTP H5*1 H HCH2 0.000 CTP H5*2 H HCH2 0.000 CTP C4* C CH1 0.000 CTP H4* H HCH1 0.000 CTP O4* O O2 0.000 CTP C3* C CH1 0.000 CTP H3* H HCH1 0.000 CTP O3* O OH1 0.000 CTP HO3* H HOH1 0.000 CTP C2* C CH1 0.000 CTP H2* H HCH1 0.000 CTP O2* O OH1 0.000 CTP HO2* H HOH1 0.000 CTP C1* C CH1 0.000 CTP H1* H HCH1 0.000 CTP N1 N NR6 0.000 CTP C2 C CR6 0.000 CTP O2 O O 0.000 CTP N3 N NR6 0.000 CTP C4 C CR6 0.000 CTP N4 N NH2 0.000 CTP HN42 H HNH2 0.000 CTP HN41 H HNH2 0.000 CTP C5 C CR16 0.000 CTP H5 H HCR6 0.000 CTP C6 C CR16 0.000 CTP 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 CTP O1G n/a PG START CTP PG O1G O3B . CTP O2G PG HOG2 . CTP HOG2 O2G . . CTP O3G PG HOG3 . CTP HOG3 O3G . . CTP O3B PG PB . CTP PB O3B O3A . CTP O1B PB . . CTP O2B PB HOB2 . CTP HOB2 O2B . . CTP O3A PB PA . CTP PA O3A O5* . CTP O1A PA . . CTP O2A PA HOA2 . CTP HOA2 O2A . . CTP O5* PA C5* . CTP C5* O5* C4* . CTP H5*1 C5* . . CTP H5*2 C5* . . CTP C4* C5* C3* . CTP H4* C4* . . CTP O4* C4* . . CTP C3* C4* C2* . CTP H3* C3* . . CTP O3* C3* HO3* . CTP HO3* O3* . . CTP C2* C3* C1* . CTP H2* C2* . . CTP O2* C2* HO2* . CTP HO2* O2* . . CTP C1* C2* N1 . CTP H1* C1* . . CTP N1 C1* C2 . CTP C2 N1 N3 . CTP O2 C2 . . CTP N3 C2 C4 . CTP C4 N3 C5 . CTP N4 C4 HN41 . CTP HN42 N4 . . CTP HN41 N4 . . CTP C5 C4 C6 . CTP H5 C5 . . CTP C6 C5 H6 . CTP H6 C6 . END CTP N1 C6 . ADD CTP C1* O4* . 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 CTP PG O1G coval 1.580 0.020 CTP O2G PG coval 1.580 0.020 CTP HOG2 O2G coval 0.980 0.020 CTP O3G PG coval 1.580 0.020 CTP HOG3 O3G coval 0.980 0.020 CTP O3B PG coval 1.610 0.020 CTP PB O3B coval 1.610 0.020 CTP O1B PB coval 1.480 0.020 CTP O2B PB coval 1.540 0.020 CTP HOB2 O2B coval 0.980 0.020 CTP O3A PB coval 1.610 0.020 CTP PA O3A coval 1.610 0.020 CTP O1A PA coval 1.480 0.020 CTP O2A PA coval 1.540 0.020 CTP HOA2 O2A coval 0.980 0.020 CTP O5* PA coval 1.610 0.020 CTP C5* O5* coval 1.410 0.020 CTP H5*1 C5* coval 1.090 0.020 CTP H5*2 C5* coval 1.090 0.020 CTP C4* C5* coval 1.524 0.020 CTP H4* C4* coval 1.090 0.020 CTP O4* C4* coval 1.410 0.020 CTP C3* C4* coval 1.524 0.020 CTP H3* C3* coval 1.090 0.020 CTP O3* C3* coval 1.410 0.020 CTP HO3* O3* coval 0.980 0.020 CTP C2* C3* coval 1.524 0.020 CTP H2* C2* coval 1.090 0.020 CTP O2* C2* coval 1.410 0.020 CTP HO2* O2* coval 0.980 0.020 CTP C1* C2* coval 1.524 0.020 CTP C1* O4* coval 1.410 0.020 CTP H1* C1* coval 1.090 0.020 CTP N1 C1* coval 1.475 0.020 CTP N1 C6 coval 1.365 0.020 CTP C2 N1 coval 1.380 0.020 CTP O2 C2 coval 1.230 0.020 CTP N3 C2 coval 1.380 0.020 CTP C4 N3 coval 1.380 0.020 CTP N4 C4 coval 1.330 0.020 CTP HN42 N4 coval 1.015 0.020 CTP HN41 N4 coval 1.015 0.020 CTP C5 C4 coval 1.390 0.020 CTP H5 C5 coval 1.090 0.020 CTP C6 C5 coval 1.390 0.020 CTP 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 CTP O1G PG O2G 109.500 3.000 CTP O1G PG O3G 109.500 3.000 CTP O1G PG O3B 108.200 3.000 CTP O2G PG O3G 109.500 3.000 CTP O2G PG O3B 109.500 3.000 CTP O3G PG O3B 109.500 3.000 CTP PG O2G HOG2 120.000 3.000 CTP PG O3G HOG3 120.000 3.000 CTP PG O3B PB 120.500 3.000 CTP O3B PB O1B 108.200 3.000 CTP O3B PB O2B 109.500 3.000 CTP O3B PB O3A 102.600 3.000 CTP O1B PB O2B 109.500 3.000 CTP O1B PB O3A 108.200 3.000 CTP O2B PB O3A 109.500 3.000 CTP PB O2B HOB2 120.000 3.000 CTP PB O3A PA 120.500 3.000 CTP O3A PA O1A 108.200 3.000 CTP O3A PA O2A 109.500 3.000 CTP O3A PA O5* 102.600 3.000 CTP O1A PA O2A 109.500 3.000 CTP O1A PA O5* 108.200 3.000 CTP O2A PA O5* 109.500 3.000 CTP PA O2A HOA2 120.000 3.000 CTP PA O5* C5* 120.500 3.000 CTP O5* C5* H5*1 109.470 3.000 CTP O5* C5* H5*2 109.470 3.000 CTP O5* C5* C4* 109.470 3.000 CTP H5*1 C5* H5*2 107.900 3.000 CTP H5*1 C5* C4* 109.470 3.000 CTP H5*2 C5* C4* 109.470 3.000 CTP C5* C4* H4* 108.340 3.000 CTP C5* C4* O4* 109.470 3.000 CTP C5* C4* C3* 111.000 3.000 CTP H4* C4* O4* 109.470 3.000 CTP H4* C4* C3* 108.340 3.000 CTP O4* C4* C3* 109.470 3.000 CTP C4* O4* C1* 111.800 3.000 CTP C4* C3* H3* 108.340 3.000 CTP C4* C3* O3* 109.470 3.000 CTP C4* C3* C2* 111.000 3.000 CTP H3* C3* O3* 109.470 3.000 CTP H3* C3* C2* 108.340 3.000 CTP O3* C3* C2* 109.470 3.000 CTP C3* O3* HO3* 109.470 3.000 CTP C3* C2* H2* 108.340 3.000 CTP C3* C2* O2* 109.470 3.000 CTP C3* C2* C1* 111.000 3.000 CTP H2* C2* O2* 109.470 3.000 CTP H2* C2* C1* 108.340 3.000 CTP O2* C2* C1* 109.470 3.000 CTP C2* O2* HO2* 109.470 3.000 CTP C2* C1* H1* 108.340 3.000 CTP C2* C1* N1 109.470 3.000 CTP C2* C1* O4* 109.470 3.000 CTP H1* C1* N1 109.470 3.000 CTP H1* C1* O4* 109.470 3.000 CTP N1 C1* O4* 109.470 3.000 CTP C1* N1 C2 120.000 3.000 CTP C1* N1 C6 120.000 3.000 CTP C2 N1 C6 120.000 3.000 CTP N1 C2 O2 120.000 3.000 CTP N1 C2 N3 120.000 3.000 CTP O2 C2 N3 120.000 3.000 CTP C2 N3 C4 120.000 3.000 CTP N3 C4 N4 120.000 3.000 CTP N3 C4 C5 120.000 3.000 CTP N4 C4 C5 120.000 3.000 CTP C4 N4 HN42 120.000 3.000 CTP C4 N4 HN41 120.000 3.000 CTP HN42 N4 HN41 120.000 3.000 CTP C4 C5 H5 120.000 3.000 CTP C4 C5 C6 120.000 3.000 CTP H5 C5 C6 120.000 3.000 CTP C5 C6 H6 120.000 3.000 CTP C5 C6 N1 120.000 3.000 CTP 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 CTP var_1 O1G PG O2G HOG2 0.000 20.000 1 CTP var_2 O1G PG O3G HOG3 0.000 20.000 1 CTP var_3 O1G PG O3B PB -82.718 20.000 1 CTP var_4 PG O3B PB O3A 155.504 20.000 1 CTP var_5 O3B PB O2B HOB2 0.000 20.000 1 CTP var_6 O3B PB O3A PA 39.294 20.000 1 CTP var_7 PB O3A PA O5* -93.054 20.000 1 CTP var_8 O3A PA O2A HOA2 0.000 20.000 1 CTP var_9 O3A PA O5* C5* 1.422 20.000 1 CTP var_10 PA O5* C5* C4* -121.902 20.000 1 CTP var_11 O5* C5* C4* C3* 114.134 20.000 3 CTP var_12 C5* C4* O4* C1* 149.521 20.000 1 CTP var_13 C5* C4* C3* C2* -132.215 20.000 3 CTP var_14 C4* C3* O3* HO3* 0.000 20.000 1 CTP var_15 C4* C3* C2* C1* -12.756 20.000 3 CTP var_16 C3* C2* O2* HO2* 0.000 20.000 1 CTP var_17 C3* C2* C1* N1 154.790 20.000 3 CTP var_18 C3* C2* C1* O4* 32.600 20.000 3 CTP var_19 C2* C1* N1 C2 111.807 20.000 1 CTP var_20 C2* C1* N1 C6 -84.283 20.000 1 CTP CONST_1 C1* N1 C2 N3 180.000 0.000 0 CTP CONST_2 N1 C2 N3 C4 0.000 0.000 0 CTP CONST_3 C2 N3 C4 C5 0.000 0.000 0 CTP var_21 N3 C4 N4 HN41 0.000 20.000 1 CTP CONST_4 N3 C4 C5 C6 0.000 0.000 0 CTP 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 CTP chir_01 C1* N1 C2* O4* negativ CTP chir_02 C2* C1* O2* C3* positiv CTP chir_03 C3* C2* C4* O3* negativ CTP chir_04 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 CTP plan-1 C2 0.020 CTP plan-1 N1 0.020 CTP plan-1 N3 0.020 CTP plan-1 O2 0.020 CTP plan-2 C4 0.020 CTP plan-2 N3 0.020 CTP plan-2 C5 0.020 CTP plan-2 N4 0.020 CTP plan-2 C1* 0.020