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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
MBR MBR 'TRIBROMOMETHANE ' non-polymer 5 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBR
#
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
MBR BR3 BR BR 0.000 0.000 0.000 0.000
MBR C1 C CH1 0.000 -1.752 0.629 0.629
MBR H1 H H 0.000 -1.769 1.719 0.629
MBR BR2 BR BR 0.000 -3.159 -0.048 -0.566
MBR BR1 BR BR 0.000 -2.070 -0.031 2.453
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
MBR BR3 n/a C1 START
MBR C1 BR3 BR1 .
MBR H1 C1 . .
MBR BR2 C1 . .
MBR BR1 C1 . END
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
MBR BR2 C1 single 2.015 0.020
MBR BR1 C1 single 2.015 0.020
MBR C1 BR3 single 2.015 0.020
MBR H1 C1 single 1.099 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
MBR BR3 C1 H1 109.500 3.000
MBR BR3 C1 BR2 109.500 3.000
MBR BR3 C1 BR1 109.500 3.000
MBR H1 C1 BR2 109.500 3.000
MBR H1 C1 BR1 109.500 3.000
MBR BR2 C1 BR1 109.500 3.000
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
MBR chir_01 C1 BR2 BR1 BR3 negativ
# ------------------------------------------------------
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