# 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 CCI CCI 'CALICHEAMICIN GAMMA-1-I ' non-polymer 120 59 M # data_comp_CCI # 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 CCI C1D C . 0.000 CCI C2D C . 0.000 CCI C3D C . 0.000 CCI C4D C . 0.000 CCI C5D C . 0.000 CCI C6D C . 0.000 CCI OCD O . 0.000 CCI O2D O . 0.000 CCI O3D O . 0.000 CCI O4D O . 0.000 CCI OD O . 0.000 CCI C7D C . 0.000 CCI C3C C . 0.000 CCI C4C C . 0.000 CCI C5C C . 0.000 CCI C6C C . 0.000 CCI C1C C . 0.000 CCI C2C C . 0.000 CCI I I . 0.000 CCI O5C O . 0.000 CCI C8C C . 0.000 CCI O6C O . 0.000 CCI C9C C . 0.000 CCI C7C C . 0.000 CCI CBC C . 0.000 CCI OBC O . 0.000 CCI SBC S . 0.000 CCI C1B C . 0.000 CCI C2B C . 0.000 CCI C3B C . 0.000 CCI C4B C . 0.000 CCI C5B C . 0.000 CCI C6B C . 0.000 CCI OAB O . 0.000 CCI O3B O . 0.000 CCI OB O . 0.000 CCI C1A C . 0.000 CCI C2A C . 0.000 CCI C3A C . 0.000 CCI C4A C . 0.000 CCI C5A C . 0.000 CCI C6A C . 0.000 CCI ORA O . 0.000 CCI OEA O . 0.000 CCI O3A O . 0.000 CCI NAB N . 0.000 CCI OA O . 0.000 CCI CAN C . 0.000 CCI C1E C . 0.000 CCI C2E C . 0.000 CCI C3E C . 0.000 CCI C4E C . 0.000 CCI C5E C . 0.000 CCI O3E O . 0.000 CCI C6E C . 0.000 CCI N4E N . 0.000 CCI C7E C . 0.000 CCI C8E C . 0.000 CCI OE O . 0.000 CCI H1D H . 0.000 CCI H2D H . 0.000 CCI H3D H . 0.000 CCI H4D H . 0.000 CCI H5D H . 0.000 CCI HOD2 H . 0.000 CCI HOD4 H . 0.000 CCI H6D1 H . 0.000 CCI H6D2 H . 0.000 CCI H6D3 H . 0.000 CCI H7D1 H . 0.000 CCI H7D2 H . 0.000 CCI H7D3 H . 0.000 CCI H7C1 H . 0.000 CCI H7C2 H . 0.000 CCI H7C3 H . 0.000 CCI H8C1 H . 0.000 CCI H8C2 H . 0.000 CCI H8C3 H . 0.000 CCI H9C1 H . 0.000 CCI H9C2 H . 0.000 CCI H9C3 H . 0.000 CCI H1B H . 0.000 CCI H2B1 H . 0.000 CCI H2B2 H . 0.000 CCI H3B H . 0.000 CCI H4B H . 0.000 CCI H5B H . 0.000 CCI H6B1 H . 0.000 CCI H6B2 H . 0.000 CCI H6B3 H . 0.000 CCI HOB3 H . 0.000 CCI H1A H . 0.000 CCI H2A H . 0.000 CCI H3A H . 0.000 CCI H4A H . 0.000 CCI H5A H . 0.000 CCI HOA3 H . 0.000 CCI H6A1 H . 0.000 CCI H6A2 H . 0.000 CCI H6A3 H . 0.000 CCI HAB H . 0.000 CCI HAN1 H . 0.000 CCI HAN2 H . 0.000 CCI HAN3 H . 0.000 CCI H1E H . 0.000 CCI H2E1 H . 0.000 CCI H2E2 H . 0.000 CCI H3E H . 0.000 CCI H6E1 H . 0.000 CCI H6E2 H . 0.000 CCI H6E3 H . 0.000 CCI H4E H . 0.000 CCI HNE2 H . 0.000 CCI H7E1 H . 0.000 CCI H7E2 H . 0.000 CCI H8E1 H . 0.000 CCI H8E2 H . 0.000 CCI H8E3 H . 0.000 CCI H5E1 H . 0.000 CCI H5E2 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 CCI C1D OCD single CCI C1D OD single CCI C1D C2D single CCI C1D H1D single CCI C2D O2D single CCI C2D H2D single CCI C2D C3D single CCI C3D H3D single CCI C3D O3D single CCI C3D C4D single CCI C4D H4D single CCI C4D O4D single CCI C4D C5D single CCI C5D H5D single CCI C5D OD single CCI C5D C6D single CCI C6D H6D1 single CCI C6D H6D2 single CCI C6D H6D3 single CCI OCD C4C single CCI O2D HOD2 single CCI O3D C7D single CCI O4D HOD4 single CCI C7D H7D1 single CCI C7D H7D2 single CCI C7D H7D3 single CCI C3C C2C AROM CCI C3C C4C AROM CCI C3C I single CCI C4C C5C AROM CCI C5C C6C AROM CCI C5C O5C single CCI C6C C1C AROM CCI C6C O6C single CCI C1C C2C AROM CCI C1C CBC single CCI C2C C7C single CCI O5C C8C single CCI C8C H8C1 single CCI C8C H8C2 single CCI C8C H8C3 single CCI O6C C9C single CCI C9C H9C1 single CCI C9C H9C2 single CCI C9C H9C3 single CCI C7C H7C1 single CCI C7C H7C2 single CCI C7C H7C3 single CCI CBC OBC double CCI CBC SBC single CCI SBC C4B single CCI C1B OAB single CCI C1B C2B single CCI C1B OB single CCI C1B H1B single CCI C2B C3B single CCI C2B H2B1 single CCI C2B H2B2 single CCI C3B C4B single CCI C3B H3B single CCI C3B O3B single CCI C4B C5B single CCI C4B H4B single CCI C5B OB single CCI C5B C6B single CCI C5B H5B single CCI C6B H6B1 single CCI C6B H6B2 single CCI C6B H6B3 single CCI OAB NAB single CCI O3B HOB3 single CCI C1A C2A single CCI C1A OA single CCI C1A H1A single CCI C1A ORA single CCI C2A C3A single CCI C2A H2A single CCI C2A OEA single CCI C3A C4A single CCI C3A O3A single CCI C3A H3A single CCI C4A C5A single CCI C4A H4A single CCI C4A NAB single CCI C5A OA single CCI C5A C6A single CCI C5A H5A single CCI C6A H6A1 single CCI C6A H6A2 single CCI C6A H6A3 single CCI ORA CAN single CCI OEA C1E single CCI O3A HOA3 single CCI NAB HAB single CCI CAN HAN1 single CCI CAN HAN2 single CCI CAN HAN3 single CCI C1E C2E single CCI C1E H1E single CCI C1E OE single CCI C2E C3E single CCI C2E H2E2 single CCI C2E H2E1 single CCI C3E O3E single CCI C3E H3E single CCI C3E C4E single CCI C4E C5E single CCI C4E H4E single CCI C4E N4E single CCI C5E OE single CCI C5E H5E1 single CCI C5E H5E2 single CCI O3E C6E single CCI C6E H6E1 single CCI C6E H6E2 single CCI C6E H6E3 single CCI N4E C7E single CCI N4E HNE2 single CCI C7E C8E single CCI C7E H7E1 single CCI C7E H7E2 single CCI C8E H8E1 single CCI C8E H8E2 single CCI C8E H8E3 single