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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
PLQ PLQ '1,4-benzoquinone ' non-polymer 12 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLQ
#
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
PLQ O2 O O 0.000 0.000 0.000 0.000
PLQ C2 C CR6 0.000 -1.214 0.000 -0.001
PLQ C1 C CR16 0.000 -1.953 1.279 0.003
PLQ H1 H H 0.000 -1.412 2.217 0.006
PLQ C6 C CR16 0.000 -3.293 1.279 0.002
PLQ H6 H H 0.000 -3.834 2.217 0.005
PLQ C3 C CR16 0.000 -1.953 -1.279 0.003
PLQ H3 H H 0.000 -1.412 -2.217 0.006
PLQ C4 C CR16 0.000 -3.293 -1.279 0.002
PLQ H4 H H 0.000 -3.834 -2.217 0.005
PLQ C5 C CR6 0.000 -4.032 0.000 -0.002
PLQ O5 O O 0.000 -5.246 0.000 -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
PLQ O2 n/a C2 START
PLQ C2 O2 C3 .
PLQ C1 C2 C6 .
PLQ H1 C1 . .
PLQ C6 C1 H6 .
PLQ H6 C6 . .
PLQ C3 C2 C4 .
PLQ H3 C3 . .
PLQ C4 C3 C5 .
PLQ H4 C4 . .
PLQ C5 C4 O5 .
PLQ O5 C5 . END
PLQ C5 C6 . 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
PLQ O5 C5 double 1.250 0.020
PLQ C5 C6 single 1.390 0.020
PLQ C5 C4 single 1.390 0.020
PLQ C6 C1 double 1.390 0.020
PLQ H6 C6 single 1.083 0.020
PLQ C4 C3 double 1.390 0.020
PLQ H4 C4 single 1.083 0.020
PLQ C3 C2 single 1.390 0.020
PLQ H3 C3 single 1.083 0.020
PLQ C2 O2 double 1.250 0.020
PLQ C1 C2 single 1.390 0.020
PLQ H1 C1 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
PLQ O2 C2 C1 120.000 3.000
PLQ O2 C2 C3 120.000 3.000
PLQ C1 C2 C3 120.000 3.000
PLQ C2 C1 H1 120.000 3.000
PLQ C2 C1 C6 120.000 3.000
PLQ H1 C1 C6 120.000 3.000
PLQ C1 C6 H6 120.000 3.000
PLQ C1 C6 C5 120.000 3.000
PLQ H6 C6 C5 120.000 3.000
PLQ C2 C3 H3 120.000 3.000
PLQ C2 C3 C4 120.000 3.000
PLQ H3 C3 C4 120.000 3.000
PLQ C3 C4 H4 120.000 3.000
PLQ C3 C4 C5 120.000 3.000
PLQ H4 C4 C5 120.000 3.000
PLQ C4 C5 O5 120.000 3.000
PLQ C4 C5 C6 120.000 3.000
PLQ O5 C5 C6 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
PLQ CONST_1 O2 C2 C1 C6 180.000 0.000 0
PLQ CONST_2 C2 C1 C6 C5 0.000 0.000 0
PLQ CONST_3 O2 C2 C3 C4 180.000 0.000 0
PLQ CONST_4 C2 C3 C4 C5 0.000 0.000 0
PLQ CONST_5 C3 C4 C5 O5 180.000 0.000 0
PLQ CONST_6 C4 C5 C6 C1 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
PLQ plan-1 C5 0.020
PLQ plan-1 O5 0.020
PLQ plan-1 C6 0.020
PLQ plan-1 C4 0.020
PLQ plan-1 C3 0.020
PLQ plan-1 C2 0.020
PLQ plan-1 C1 0.020
PLQ plan-1 H6 0.020
PLQ plan-1 H4 0.020
PLQ plan-1 H3 0.020
PLQ plan-1 O2 0.020
PLQ plan-1 H1 0.020
# ------------------------------------------------------
|
