global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
RCO      RCO 'RESORCINOL                          ' non-polymer        14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RCO
#
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
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 RCO           O3     O    OH1       0.000      0.000    0.000    0.000
 RCO           H3     H    H         0.000      0.276   -0.912   -0.165
 RCO           C3     C    CR6       0.000     -1.169    0.000    0.694
 RCO           C2     C    CR16      0.000     -2.377   -0.004    0.017
 RCO           H2     H    H         0.000     -2.393   -0.012   -1.066
 RCO           C4     C    CR16      0.000     -1.151   -0.002    2.081
 RCO           H4     H    H         0.000     -0.207   -0.003    2.611
 RCO           C5     C    CR16      0.000     -2.339   -0.001    2.787
 RCO           H5     H    H         0.000     -2.324   -0.001    3.870
 RCO           C6     C    CR16      0.000     -3.546    0.001    2.114
 RCO           H6     H    H         0.000     -4.475    0.001    2.670
 RCO           C1     C    CR6       0.000     -3.567    0.002    0.728
 RCO           O1     O    OH1       0.000     -4.754    0.003    0.066
 RCO           H1     H    H         0.000     -5.035    0.915   -0.090
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
 RCO      O3     n/a    C3     START
 RCO      H3     O3     .      .
 RCO      C3     O3     C4     .
 RCO      C2     C3     H2     .
 RCO      H2     C2     .      .
 RCO      C4     C3     C5     .
 RCO      H4     C4     .      .
 RCO      C5     C4     C6     .
 RCO      H5     C5     .      .
 RCO      C6     C5     C1     .
 RCO      H6     C6     .      .
 RCO      C1     C6     O1     .
 RCO      O1     C1     H1     .
 RCO      H1     O1     .      END
 RCO      C1     C2     .    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
 RCO      C1     C2        double      1.390    0.020
 RCO      C1     C6        single      1.390    0.020
 RCO      O1     C1        single      1.362    0.020
 RCO      C2     C3        single      1.390    0.020
 RCO      H2     C2        single      1.083    0.020
 RCO      C4     C3        double      1.390    0.020
 RCO      C3     O3        single      1.362    0.020
 RCO      C5     C4        single      1.390    0.020
 RCO      H4     C4        single      1.083    0.020
 RCO      C6     C5        double      1.390    0.020
 RCO      H5     C5        single      1.083    0.020
 RCO      H6     C6        single      1.083    0.020
 RCO      H1     O1        single      0.967    0.020
 RCO      H3     O3        single      0.967    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
 RCO      H3     O3     C3      109.470    3.000
 RCO      O3     C3     C2      120.000    3.000
 RCO      O3     C3     C4      120.000    3.000
 RCO      C2     C3     C4      120.000    3.000
 RCO      C3     C2     H2      120.000    3.000
 RCO      C3     C2     C1      120.000    3.000
 RCO      H2     C2     C1      120.000    3.000
 RCO      C3     C4     H4      120.000    3.000
 RCO      C3     C4     C5      120.000    3.000
 RCO      H4     C4     C5      120.000    3.000
 RCO      C4     C5     H5      120.000    3.000
 RCO      C4     C5     C6      120.000    3.000
 RCO      H5     C5     C6      120.000    3.000
 RCO      C5     C6     H6      120.000    3.000
 RCO      C5     C6     C1      120.000    3.000
 RCO      H6     C6     C1      120.000    3.000
 RCO      C6     C1     O1      120.000    3.000
 RCO      C6     C1     C2      120.000    3.000
 RCO      O1     C1     C2      120.000    3.000
 RCO      C1     O1     H1      109.470    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
 RCO      var_1    H3     O3     C3     C4        90.001   20.000   1
 RCO      CONST_1  O3     C3     C2     C1       180.000    0.000   0
 RCO      CONST_2  O3     C3     C4     C5       180.000    0.000   0
 RCO      CONST_3  C3     C4     C5     C6         0.000    0.000   0
 RCO      CONST_4  C4     C5     C6     C1         0.000    0.000   0
 RCO      CONST_5  C5     C6     C1     O1       180.000    0.000   0
 RCO      CONST_6  C6     C1     C2     C3         0.000    0.000   0
 RCO      var_2    C6     C1     O1     H1        90.018   20.000   1
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
 RCO      plan-1    C1        0.020
 RCO      plan-1    C2        0.020
 RCO      plan-1    C6        0.020
 RCO      plan-1    O1        0.020
 RCO      plan-1    C3        0.020
 RCO      plan-1    C4        0.020
 RCO      plan-1    C5        0.020
 RCO      plan-1    H2        0.020
 RCO      plan-1    O3        0.020
 RCO      plan-1    H4        0.020
 RCO      plan-1    H5        0.020
 RCO      plan-1    H6        0.020
# ------------------------------------------------------
