# 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 RUN RUN '2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLO' non-polymer 93 47 M # data_comp_RUN # 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 RUN C1" C . 0.000 RUN O1" O . 0.000 RUN C2" C . 0.000 RUN C3" C . 0.000 RUN C4" C . 0.000 RUN 'N1'' N . 0.000 RUN 'C2'' C . 0.000 RUN 'N3'' N . 0.000 RUN 'C4'' C . 0.000 RUN 'C5'' C . 0.000 RUN C1 C . 0.000 RUN C2 C . 0.000 RUN C3 C . 0.000 RUN O3 O . 0.000 RUN C4 C . 0.000 RUN N5 N . 0.000 RUN C6 C . 0.000 RUN O6 O . 0.000 RUN C7 C . 0.000 RUN N8 N . 0.000 RUN C9 C . 0.000 RUN O9 O . 0.000 RUN C10 C . 0.000 RUN C11 C . 0.000 RUN C12 C . 0.000 RUN CA C . 0.000 RUN C1A C . 0.000 RUN C2A C . 0.000 RUN C3A C . 0.000 RUN C4A C . 0.000 RUN C5A C . 0.000 RUN C6A C . 0.000 RUN CB C . 0.000 RUN C1B C . 0.000 RUN C2B C . 0.000 RUN C3B C . 0.000 RUN C4B C . 0.000 RUN C5B C . 0.000 RUN C6B C . 0.000 RUN OC O . 0.000 RUN CC C . 0.000 RUN C1C C . 0.000 RUN C2C C . 0.000 RUN C3C C . 0.000 RUN C4C C . 0.000 RUN C5C C . 0.000 RUN C6C C . 0.000 RUN H2" H . 0.000 RUN H3"1 H . 0.000 RUN H3"2 H . 0.000 RUN H3"3 H . 0.000 RUN H4"1 H . 0.000 RUN H4"2 H . 0.000 RUN H4"3 H . 0.000 RUN HN1 H . 0.000 RUN 'H4'' H . 0.000 RUN H1 H . 0.000 RUN H21 H . 0.000 RUN H22 H . 0.000 RUN H3 H . 0.000 RUN HO3 H . 0.000 RUN H4 H . 0.000 RUN HN5 H . 0.000 RUN H7 H . 0.000 RUN HN8 H . 0.000 RUN H10 H . 0.000 RUN H111 H . 0.000 RUN H112 H . 0.000 RUN H113 H . 0.000 RUN H121 H . 0.000 RUN H122 H . 0.000 RUN H123 H . 0.000 RUN HA1 H . 0.000 RUN HA2 H . 0.000 RUN H2A H . 0.000 RUN H3A H . 0.000 RUN H4A H . 0.000 RUN H5A H . 0.000 RUN H6A H . 0.000 RUN HB1 H . 0.000 RUN HB2 H . 0.000 RUN H2B H . 0.000 RUN H3B H . 0.000 RUN H4B H . 0.000 RUN H5B H . 0.000 RUN H6B H . 0.000 RUN HC1 H . 0.000 RUN HC2 H . 0.000 RUN H2C H . 0.000 RUN H3C H . 0.000 RUN H4C H . 0.000 RUN H5C H . 0.000 RUN H6C H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type RUN C1" C2" single RUN C1" 'C5'' single RUN C1" O1" double RUN C2" C3" single RUN C2" C4" single RUN C2" H2" single RUN C3" H3"1 single RUN C3" H3"2 single RUN C3" H3"3 single RUN C4" H4"1 single RUN C4" H4"2 single RUN C4" H4"3 single RUN 'N1'' 'C2'' single RUN 'N1'' 'C5'' single RUN 'N1'' HN1 single RUN 'C2'' 'N3'' double RUN 'C2'' C1 single RUN 'N3'' 'C4'' single RUN 'C4'' 'C5'' double RUN 'C4'' 'H4'' single RUN C1 C2 single RUN C1 CA single RUN C1 H1 single RUN C2 C3 single RUN C2 H21 single RUN C2 H22 single RUN C3 C4 single RUN C3 O3 single RUN C3 H3 single RUN O3 HO3 single RUN C4 N5 single RUN C4 CB single RUN C4 H4 single RUN N5 C6 single RUN N5 HN5 single RUN C6 C7 single RUN C6 O6 double RUN C7 N8 single RUN C7 C10 single RUN C7 H7 single RUN N8 C9 single RUN N8 HN8 single RUN C9 OC single RUN C9 O9 double RUN C10 C11 single RUN C10 C12 single RUN C10 H10 single RUN C11 H111 single RUN C11 H112 single RUN C11 H113 single RUN C12 H121 single RUN C12 H122 single RUN C12 H123 single RUN CA C1A single RUN CA HA1 single RUN CA HA2 single RUN C1A C2A double RUN C1A C6A single RUN C2A C3A single RUN C2A H2A single RUN C3A C4A double RUN C3A H3A single RUN C4A C5A single RUN C4A H4A single RUN C5A C6A double RUN C5A H5A single RUN C6A H6A single RUN CB C1B single RUN CB HB1 single RUN CB HB2 single RUN C1B C2B double RUN C1B C6B single RUN C2B C3B single RUN C2B H2B single RUN C3B C4B double RUN C3B H3B single RUN C4B C5B single RUN C4B H4B single RUN C5B C6B double RUN C5B H5B single RUN C6B H6B single RUN OC CC single RUN CC C1C single RUN CC HC1 single RUN CC HC2 single RUN C1C C2C double RUN C1C C6C single RUN C2C C3C single RUN C2C H2C single RUN C3C C4C double RUN C3C H3C single RUN C4C C5C single RUN C4C H4C single RUN C5C C6C double RUN C5C H5C single RUN C6C H6C single