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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
PCQ PCQ '3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-' non-polymer 24 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCQ
#
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
PCQ CL4 CL CL 0.000 0.000 0.000 0.000
PCQ "C5'" C CR6 0.000 -1.672 -0.219 -0.417
PCQ "C4'" C CR6 0.000 -2.023 -0.571 -1.713
PCQ "O1'" O OH1 0.000 -1.057 -0.742 -2.655
PCQ "HO1'" H H 0.000 -0.890 0.099 -3.100
PCQ "C3'" C CR6 0.000 -3.358 -0.748 -2.049
PCQ "C2'" C CR16 0.000 -4.339 -0.573 -1.095
PCQ "H2'1" H H 0.000 -5.381 -0.711 -1.358
PCQ CL3 CL CL 0.000 -3.793 -1.188 -3.671
PCQ "C6'" C CR16 0.000 -2.650 -0.038 0.540
PCQ "H6'1" H H 0.000 -2.376 0.245 1.548
PCQ "C1'" C CR6 0.000 -3.990 -0.220 0.207
PCQ C1 C CR6 0.000 -5.042 -0.033 1.234
PCQ C6 C CR16 0.000 -6.240 0.598 0.900
PCQ H61 H H 0.000 -6.400 0.955 -0.109
PCQ C5 C CR6 0.000 -7.220 0.766 1.857
PCQ CL2 CL CL 0.000 -8.712 1.552 1.441
PCQ C4 C CR6 0.000 -7.011 0.318 3.154
PCQ O1 O OH1 0.000 -7.975 0.490 4.096
PCQ HO1 H H 0.000 -7.842 1.338 4.541
PCQ C3 C CR6 0.000 -5.819 -0.309 3.490
PCQ CL1 CL CL 0.000 -5.563 -0.874 5.111
PCQ C2 C CR16 0.000 -4.838 -0.486 2.535
PCQ H21 H H 0.000 -3.909 -0.977 2.798
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
PCQ CL4 n/a "C5'" START
PCQ "C5'" CL4 "C6'" .
PCQ "C4'" "C5'" "C3'" .
PCQ "O1'" "C4'" "HO1'" .
PCQ "HO1'" "O1'" . .
PCQ "C3'" "C4'" CL3 .
PCQ "C2'" "C3'" "H2'1" .
PCQ "H2'1" "C2'" . .
PCQ CL3 "C3'" . .
PCQ "C6'" "C5'" "C1'" .
PCQ "H6'1" "C6'" . .
PCQ "C1'" "C6'" C1 .
PCQ C1 "C1'" C6 .
PCQ C6 C1 C5 .
PCQ H61 C6 . .
PCQ C5 C6 C4 .
PCQ CL2 C5 . .
PCQ C4 C5 C3 .
PCQ O1 C4 HO1 .
PCQ HO1 O1 . .
PCQ C3 C4 C2 .
PCQ CL1 C3 . .
PCQ C2 C3 H21 .
PCQ H21 C2 . END
PCQ C1 C2 . ADD
PCQ "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
PCQ CL1 C3 single 1.795 0.020
PCQ CL2 C5 single 1.795 0.020
PCQ O1 C4 single 1.362 0.020
PCQ HO1 O1 single 0.967 0.020
PCQ C1 C2 double 1.390 0.020
PCQ C6 C1 single 1.390 0.020
PCQ C1 "C1'" single 1.487 0.020
PCQ C2 C3 single 1.390 0.020
PCQ H21 C2 single 1.083 0.020
PCQ C3 C4 double 1.487 0.020
PCQ C4 C5 single 1.487 0.020
PCQ C5 C6 double 1.390 0.020
PCQ H61 C6 single 1.083 0.020
PCQ CL3 "C3'" single 1.795 0.020
PCQ "C5'" CL4 single 1.795 0.020
PCQ "O1'" "C4'" single 1.362 0.020
PCQ "HO1'" "O1'" single 0.967 0.020
PCQ "C1'" "C2'" double 1.390 0.020
PCQ "C1'" "C6'" single 1.390 0.020
PCQ "C2'" "C3'" single 1.390 0.020
PCQ "H2'1" "C2'" single 1.083 0.020
PCQ "C3'" "C4'" double 1.487 0.020
PCQ "C4'" "C5'" single 1.487 0.020
PCQ "C6'" "C5'" double 1.390 0.020
PCQ "H6'1" "C6'" 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
PCQ CL4 "C5'" "C4'" 120.000 3.000
PCQ CL4 "C5'" "C6'" 120.000 3.000
PCQ "C4'" "C5'" "C6'" 120.000 3.000
PCQ "C5'" "C4'" "O1'" 120.000 3.000
PCQ "C5'" "C4'" "C3'" 120.000 3.000
PCQ "O1'" "C4'" "C3'" 120.000 3.000
PCQ "C4'" "O1'" "HO1'" 109.470 3.000
PCQ "C4'" "C3'" "C2'" 120.000 3.000
PCQ "C4'" "C3'" CL3 120.000 3.000
PCQ "C2'" "C3'" CL3 120.000 3.000
PCQ "C3'" "C2'" "H2'1" 120.000 3.000
PCQ "C3'" "C2'" "C1'" 120.000 3.000
PCQ "H2'1" "C2'" "C1'" 120.000 3.000
PCQ "C5'" "C6'" "H6'1" 120.000 3.000
PCQ "C5'" "C6'" "C1'" 120.000 3.000
PCQ "H6'1" "C6'" "C1'" 120.000 3.000
PCQ "C6'" "C1'" C1 120.000 3.000
PCQ "C6'" "C1'" "C2'" 120.000 3.000
PCQ C1 "C1'" "C2'" 120.000 3.000
PCQ "C1'" C1 C6 120.000 3.000
PCQ "C1'" C1 C2 120.000 3.000
PCQ C6 C1 C2 120.000 3.000
PCQ C1 C6 H61 120.000 3.000
PCQ C1 C6 C5 120.000 3.000
PCQ H61 C6 C5 120.000 3.000
PCQ C6 C5 CL2 120.000 3.000
PCQ C6 C5 C4 120.000 3.000
PCQ CL2 C5 C4 120.000 3.000
PCQ C5 C4 O1 120.000 3.000
PCQ C5 C4 C3 120.000 3.000
PCQ O1 C4 C3 120.000 3.000
PCQ C4 O1 HO1 109.470 3.000
PCQ C4 C3 CL1 120.000 3.000
PCQ C4 C3 C2 120.000 3.000
PCQ CL1 C3 C2 120.000 3.000
PCQ C3 C2 H21 120.000 3.000
PCQ C3 C2 C1 120.000 3.000
PCQ H21 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
PCQ CONST_1 CL4 "C5'" "C4'" "C3'" 180.000 0.000 0
PCQ var_1 "C5'" "C4'" "O1'" "HO1'" -89.994 20.000 1
PCQ CONST_2 "C5'" "C4'" "C3'" CL3 180.000 0.000 0
PCQ CONST_3 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
PCQ CONST_4 CL4 "C5'" "C6'" "C1'" 180.000 0.000 0
PCQ CONST_5 "C5'" "C6'" "C1'" C1 180.000 0.000 0
PCQ CONST_6 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
PCQ CONST_7 "C6'" "C1'" C1 C6 180.000 0.000 0
PCQ CONST_8 "C1'" C1 C2 C3 180.000 0.000 0
PCQ CONST_9 "C1'" C1 C6 C5 180.000 0.000 0
PCQ CONST_10 C1 C6 C5 C4 0.000 0.000 0
PCQ CONST_11 C6 C5 C4 C3 0.000 0.000 0
PCQ var_2 C5 C4 O1 HO1 -90.166 20.000 1
PCQ CONST_12 C5 C4 C3 C2 0.000 0.000 0
PCQ CONST_13 C4 C3 C2 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
PCQ plan-1 C1 0.020
PCQ plan-1 C2 0.020
PCQ plan-1 C6 0.020
PCQ plan-1 "C1'" 0.020
PCQ plan-1 C3 0.020
PCQ plan-1 C4 0.020
PCQ plan-1 C5 0.020
PCQ plan-1 H21 0.020
PCQ plan-1 CL1 0.020
PCQ plan-1 O1 0.020
PCQ plan-1 CL2 0.020
PCQ plan-1 H61 0.020
PCQ plan-2 "C1'" 0.020
PCQ plan-2 C1 0.020
PCQ plan-2 "C2'" 0.020
PCQ plan-2 "C6'" 0.020
PCQ plan-2 "C3'" 0.020
PCQ plan-2 "C4'" 0.020
PCQ plan-2 "C5'" 0.020
PCQ plan-2 "H2'1" 0.020
PCQ plan-2 CL3 0.020
PCQ plan-2 "O1'" 0.020
PCQ plan-2 CL4 0.020
PCQ plan-2 "H6'1" 0.020
# ------------------------------------------------------
|
