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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
PBR PBR 'PENTABROMOPHENOL ' non-polymer 13 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBR
#
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
PBR BR5 BR BR 0.000 0.000 0.000 0.000
PBR C5 C CR6 0.000 -1.805 0.002 0.563
PBR C6 C CR6 0.000 -2.109 -0.001 1.917
PBR O1 O OH1 0.000 -1.110 -0.001 2.840
PBR H1 H H 0.000 -0.874 -0.913 3.059
PBR C1 C CR6 0.000 -3.434 0.001 2.328
PBR BR1 BR BR 0.000 -3.852 0.004 4.172
PBR C4 C CR6 0.000 -2.822 -0.002 -0.373
PBR BR4 BR BR 0.000 -2.408 -0.004 -2.217
PBR C3 C CR6 0.000 -4.143 0.000 0.039
PBR BR3 BR BR 0.000 -5.532 0.000 -1.243
PBR C2 C CR6 0.000 -4.448 0.000 1.389
PBR BR2 BR BR 0.000 -6.254 0.003 1.949
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
PBR BR5 n/a C5 START
PBR C5 BR5 C4 .
PBR C6 C5 C1 .
PBR O1 C6 H1 .
PBR H1 O1 . .
PBR C1 C6 BR1 .
PBR BR1 C1 . .
PBR C4 C5 C3 .
PBR BR4 C4 . .
PBR C3 C4 C2 .
PBR BR3 C3 . .
PBR C2 C3 BR2 .
PBR BR2 C2 . END
PBR 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
PBR BR1 C1 single 1.890 0.020
PBR BR2 C2 single 1.890 0.020
PBR BR3 C3 single 1.890 0.020
PBR BR4 C4 single 1.890 0.020
PBR C5 BR5 single 1.890 0.020
PBR O1 C6 single 1.362 0.020
PBR H1 O1 single 0.967 0.020
PBR C1 C2 double 1.487 0.020
PBR C1 C6 single 1.487 0.020
PBR C2 C3 single 1.487 0.020
PBR C3 C4 double 1.487 0.020
PBR C4 C5 single 1.487 0.020
PBR C6 C5 double 1.487 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
PBR BR5 C5 C6 120.000 3.000
PBR BR5 C5 C4 120.000 3.000
PBR C6 C5 C4 120.000 3.000
PBR C5 C6 O1 120.000 3.000
PBR C5 C6 C1 120.000 3.000
PBR O1 C6 C1 120.000 3.000
PBR C6 O1 H1 109.470 3.000
PBR C6 C1 BR1 120.000 3.000
PBR C6 C1 C2 120.000 3.000
PBR BR1 C1 C2 120.000 3.000
PBR C5 C4 BR4 120.000 3.000
PBR C5 C4 C3 120.000 3.000
PBR BR4 C4 C3 120.000 3.000
PBR C4 C3 BR3 120.000 3.000
PBR C4 C3 C2 120.000 3.000
PBR BR3 C3 C2 120.000 3.000
PBR C3 C2 BR2 120.000 3.000
PBR C3 C2 C1 120.000 3.000
PBR BR2 C2 C1 120.000 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
PBR CONST_1 BR5 C5 C6 C1 180.000 0.000 0
PBR var_1 C5 C6 O1 H1 -90.240 20.000 1
PBR CONST_2 C5 C6 C1 BR1 180.000 0.000 0
PBR CONST_3 C6 C1 C2 C3 0.000 0.000 0
PBR CONST_4 BR5 C5 C4 C3 180.000 0.000 0
PBR CONST_5 C5 C4 C3 C2 0.000 0.000 0
PBR CONST_6 C4 C3 C2 BR2 180.000 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
PBR plan-1 C1 0.020
PBR plan-1 BR1 0.020
PBR plan-1 C2 0.020
PBR plan-1 C6 0.020
PBR plan-1 C3 0.020
PBR plan-1 C4 0.020
PBR plan-1 C5 0.020
PBR plan-1 BR2 0.020
PBR plan-1 BR3 0.020
PBR plan-1 BR4 0.020
PBR plan-1 BR5 0.020
PBR plan-1 O1 0.020
# ------------------------------------------------------
|
