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
ES3      ES3 '4-bromo-1H-imidazole                ' non-polymer         9   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ES3
#
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
 ES3           BR01   BR   BR        0.000      0.000    0.000    0.000
 ES3           C02    C    CR5       0.000     -1.891   -0.006    0.001
 ES3           N06    N    NRD5      0.000     -2.676   -1.094   -0.003
 ES3           C05    C    CR15      0.000     -3.927   -0.723    0.002
 ES3           H05    H    H         0.000     -4.783   -1.387    0.007
 ES3           N04    N    NR15      0.000     -3.979    0.627    0.000
 ES3           HN04   H    H         0.000     -4.838    1.212   -0.001
 ES3           C03    C    CR15      0.000     -2.687    1.081   -0.001
 ES3           H03    H    H         0.000     -2.366    2.116   -0.003
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
 ES3      BR01   n/a    C02    START
 ES3      C02    BR01   N06    .
 ES3      N06    C02    C05    .
 ES3      C05    N06    N04    .
 ES3      H05    C05    .      .
 ES3      N04    C05    C03    .
 ES3      HN04   N04    .      .
 ES3      C03    N04    H03    .
 ES3      H03    C03    .      END
 ES3      C02    C03    .    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
 ES3      C02    BR01      single      1.995    0.020
 ES3      C02    C03       double      1.387    0.020
 ES3      N06    C02       single      1.350    0.020
 ES3      C03    N04       single      1.350    0.020
 ES3      N04    C05       single      1.350    0.020
 ES3      C05    N06       double      1.350    0.020
 ES3      H03    C03       single      1.083    0.020
 ES3      HN04   N04       single      1.040    0.020
 ES3      H05    C05       single      1.083    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
 ES3      BR01   C02    N06     108.000    3.000
 ES3      BR01   C02    C03     108.000    3.000
 ES3      N06    C02    C03     108.000    3.000
 ES3      C02    N06    C05     108.000    3.000
 ES3      N06    C05    H05     126.000    3.000
 ES3      N06    C05    N04     108.000    3.000
 ES3      H05    C05    N04     126.000    3.000
 ES3      C05    N04    HN04    126.000    3.000
 ES3      C05    N04    C03     108.000    3.000
 ES3      HN04   N04    C03     126.000    3.000
 ES3      N04    C03    H03     126.000    3.000
 ES3      N04    C03    C02     108.000    3.000
 ES3      H03    C03    C02     126.000    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
 ES3      CONST_1  BR01   C02    C03    N04      180.000    0.000   0
 ES3      CONST_2  BR01   C02    N06    C05      180.000    0.000   0
 ES3      CONST_3  C02    N06    C05    N04        0.000    0.000   0
 ES3      CONST_4  N06    C05    N04    C03        0.000    0.000   0
 ES3      CONST_5  C05    N04    C03    C02        0.000    0.000   0
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
 ES3      plan-1    C02       0.020
 ES3      plan-1    BR01      0.020
 ES3      plan-1    C03       0.020
 ES3      plan-1    N06       0.020
 ES3      plan-1    N04       0.020
 ES3      plan-1    C05       0.020
 ES3      plan-1    H03       0.020
 ES3      plan-1    HN04      0.020
 ES3      plan-1    H05       0.020
# ------------------------------------------------------
