#
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
CRB CRB '[1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(' non-polymer 32 17 M
#
data_comp_CRB
#
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
CRB C1 C . 0.000
CRB O11 O . 0.000
CRB O12 O . 0.000
CRB C2 C . 0.000
CRB O2 O . 0.000
CRB C3 C . 0.000
CRB C4 C . 0.000
CRB O4 O . 0.000
CRB C5 C . 0.000
CRB O5 O . 0.000
CRB C6 C . 0.000
CRB C7 C . 0.000
CRB C8 C . 0.000
CRB P1 P . 0.000
CRB O91 O . 0.000
CRB O92 O . 0.000
CRB O93 O . 0.000
CRB HOB H . 0.000
CRB HO2 H . 0.000
CRB H31 H . 0.000
CRB H32 H . 0.000
CRB H4 H . 0.000
CRB HO4 H . 0.000
CRB H5 H . 0.000
CRB HO5 H . 0.000
CRB H6 H . 0.000
CRB H71 H . 0.000
CRB H72 H . 0.000
CRB H81 H . 0.000
CRB H82 H . 0.000
CRB HOP2 H . 0.000
CRB HOP3 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
CRB C1 O11 single
CRB C1 O12 double
CRB C1 C2 single
CRB O11 HOB single
CRB C2 O2 single
CRB C2 C3 single
CRB C2 C8 single
CRB O2 HO2 single
CRB C3 C4 single
CRB C3 H31 single
CRB C3 H32 single
CRB C4 O4 single
CRB C4 C5 single
CRB C4 H4 single
CRB O4 HO4 single
CRB C5 O5 single
CRB C5 C6 single
CRB C5 H5 single
CRB O5 HO5 single
CRB C6 C7 single
CRB C6 C8 single
CRB C6 H6 single
CRB C7 P1 single
CRB C7 H71 single
CRB C7 H72 single
CRB C8 H81 single
CRB C8 H82 single
CRB P1 O91 double
CRB P1 O92 single
CRB P1 O93 single
CRB O92 HOP2 single
CRB O93 HOP3 single