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
CG3      CG3 'HYDROXY(2-HYDROXYPHENYL)OXOAMMONIUM ' non-polymer        16  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CG3
#
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
 CG3           OBI    O    O         0.000      0.000    0.000    0.000
 CG3           NBG    N    N         1.000     -1.095    0.534    0.003
 CG3           OBH    O    OH1       0.000     -1.180    1.749    0.032
 CG3           HBO    H    H         0.000     -0.290    2.093    0.050
 CG3           CBB    C    CR6       0.000     -2.205   -0.215   -0.021
 CG3           CBA    C    CR16      0.000     -3.473    0.396   -0.018
 CG3           HBA    H    H         0.000     -3.555    1.476    0.009
 CG3           CAZ    C    CR16      0.000     -4.599   -0.374   -0.049
 CG3           HAZ    H    H         0.000     -5.573    0.100   -0.056
 CG3           CAY    C    CR16      0.000     -4.508   -1.759   -0.071
 CG3           HAY    H    H         0.000     -5.411   -2.357   -0.090
 CG3           CAX    C    CR16      0.000     -3.276   -2.382   -0.068
 CG3           HAX    H    H         0.000     -3.216   -3.463   -0.086
 CG3           CAW    C    CR6       0.000     -2.115   -1.625   -0.044
 CG3           OAO    O    OH1       0.000     -0.904   -2.231   -0.042
 CG3           HAO    H    H         0.000     -0.626   -2.390    0.870
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
 CG3      OBI    n/a    NBG    START
 CG3      NBG    OBI    CBB    .
 CG3      OBH    NBG    HBO    .
 CG3      HBO    OBH    .      .
 CG3      CBB    NBG    CBA    .
 CG3      CBA    CBB    CAZ    .
 CG3      HBA    CBA    .      .
 CG3      CAZ    CBA    CAY    .
 CG3      HAZ    CAZ    .      .
 CG3      CAY    CAZ    CAX    .
 CG3      HAY    CAY    .      .
 CG3      CAX    CAY    CAW    .
 CG3      HAX    CAX    .      .
 CG3      CAW    CAX    OAO    .
 CG3      OAO    CAW    HAO    .
 CG3      HAO    OAO    .      END
 CG3      CBB    CAW    .    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
 CG3      OBH    NBG       single      1.392    0.020
 CG3      NBG    OBI       double      1.220    0.020
 CG3      CBB    NBG       single      1.400    0.020
 CG3      CBA    CBB       double      1.390    0.020
 CG3      CBB    CAW       single      1.487    0.020
 CG3      CAZ    CBA       single      1.390    0.020
 CG3      CAY    CAZ       double      1.390    0.020
 CG3      CAX    CAY       single      1.390    0.020
 CG3      CAW    CAX       double      1.390    0.020
 CG3      OAO    CAW       single      1.362    0.020
 CG3      HBA    CBA       single      1.083    0.020
 CG3      HAZ    CAZ       single      1.083    0.020
 CG3      HAY    CAY       single      1.083    0.020
 CG3      HAX    CAX       single      1.083    0.020
 CG3      HAO    OAO       single      0.967    0.020
 CG3      HBO    OBH       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
 CG3      OBI    NBG    OBH     120.000    3.000
 CG3      OBI    NBG    CBB     120.000    3.000
 CG3      OBH    NBG    CBB     120.000    3.000
 CG3      NBG    OBH    HBO     109.470    3.000
 CG3      NBG    CBB    CBA     120.000    3.000
 CG3      NBG    CBB    CAW     120.000    3.000
 CG3      CBA    CBB    CAW     120.000    3.000
 CG3      CBB    CBA    HBA     120.000    3.000
 CG3      CBB    CBA    CAZ     120.000    3.000
 CG3      HBA    CBA    CAZ     120.000    3.000
 CG3      CBA    CAZ    HAZ     120.000    3.000
 CG3      CBA    CAZ    CAY     120.000    3.000
 CG3      HAZ    CAZ    CAY     120.000    3.000
 CG3      CAZ    CAY    HAY     120.000    3.000
 CG3      CAZ    CAY    CAX     120.000    3.000
 CG3      HAY    CAY    CAX     120.000    3.000
 CG3      CAY    CAX    HAX     120.000    3.000
 CG3      CAY    CAX    CAW     120.000    3.000
 CG3      HAX    CAX    CAW     120.000    3.000
 CG3      CAX    CAW    OAO     120.000    3.000
 CG3      CAX    CAW    CBB     120.000    3.000
 CG3      OAO    CAW    CBB     120.000    3.000
 CG3      CAW    OAO    HAO     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
 CG3      var_1    OBI    NBG    OBH    HBO       -0.028   20.000   1
 CG3      var_2    OBI    NBG    CBB    CBA     -179.986   20.000   1
 CG3      CONST_1  NBG    CBB    CAW    CAX      180.000    0.000   0
 CG3      CONST_2  NBG    CBB    CBA    CAZ      180.000    0.000   0
 CG3      CONST_3  CBB    CBA    CAZ    CAY        0.000    0.000   0
 CG3      CONST_4  CBA    CAZ    CAY    CAX        0.000    0.000   0
 CG3      CONST_5  CAZ    CAY    CAX    CAW        0.000    0.000   0
 CG3      CONST_6  CAY    CAX    CAW    OAO      180.000    0.000   0
 CG3      var_3    CAX    CAW    OAO    HAO      -90.019   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
 CG3      plan-1    NBG       0.020
 CG3      plan-1    OBH       0.020
 CG3      plan-1    OBI       0.020
 CG3      plan-1    CBB       0.020
 CG3      plan-2    CBB       0.020
 CG3      plan-2    NBG       0.020
 CG3      plan-2    CAW       0.020
 CG3      plan-2    CBA       0.020
 CG3      plan-2    CAX       0.020
 CG3      plan-2    CAY       0.020
 CG3      plan-2    CAZ       0.020
 CG3      plan-2    OAO       0.020
 CG3      plan-2    HAX       0.020
 CG3      plan-2    HAY       0.020
 CG3      plan-2    HAZ       0.020
 CG3      plan-2    HBA       0.020
# ------------------------------------------------------
