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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
PCB PCB '4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5' non-polymer 34 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCB
#
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
PCB "O2'" O OS 0.000 0.000 0.000 0.000
PCB "S'" S ST 0.000 -0.455 -0.714 1.141
PCB "O1'" O OS 0.000 -0.334 -2.126 1.244
PCB "CM'" C CH3 0.000 0.027 0.112 2.682
PCB "HM'3" H H 0.000 -0.230 1.151 2.659
PCB "HM'2" H H 0.000 -0.463 -0.328 3.525
PCB "HM'1" H H 0.000 1.083 0.040 2.844
PCB "C4'" C CR6 0.000 -2.199 -0.474 1.084
PCB "C3'" C CR16 0.000 -2.765 0.209 0.024
PCB "H3'" H H 0.000 -2.136 0.598 -0.767
PCB "C2'" C CR6 0.000 -4.134 0.397 -0.029
PCB "CL2'" CL CL 0.000 -4.844 1.254 -1.360
PCB "C5'" C CR6 0.000 -2.997 -0.967 2.100
PCB "CL5'" CL CL 0.000 -2.277 -1.824 3.428
PCB "C6'" C CR16 0.000 -4.365 -0.782 2.061
PCB "H6'" H H 0.000 -4.988 -1.170 2.858
PCB "C1'" C CR6 0.000 -4.941 -0.095 0.995
PCB C1 C CR6 0.000 -6.410 0.108 0.947
PCB C6 C CR16 0.000 -7.053 0.804 1.967
PCB H6 H H 0.000 -6.482 1.197 2.799
PCB C5 C CR6 0.000 -8.421 0.993 1.915
PCB CL5 CL CL 0.000 -9.224 1.863 3.185
PCB C4 C CR6 0.000 -9.153 0.484 0.857
PCB S S ST 0.000 -10.897 0.724 0.800
PCB O2 O OS 0.000 -11.024 2.136 0.881
PCB CM C CH3 0.000 -11.476 -0.087 2.315
PCB HM3 H H 0.000 -11.217 -1.125 2.320
PCB HM2 H H 0.000 -11.040 0.363 3.183
PCB HM1 H H 0.000 -12.539 -0.015 2.408
PCB O1 O OS 0.000 -11.277 -0.001 -0.361
PCB C3 C CR16 0.000 -8.519 -0.208 -0.159
PCB H3 H H 0.000 -9.096 -0.601 -0.987
PCB C2 C CR6 0.000 -7.151 -0.399 -0.119
PCB CL2 CL CL 0.000 -6.358 -1.269 -1.394
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
PCB "O2'" n/a "S'" START
PCB "S'" "O2'" "C4'" .
PCB "O1'" "S'" . .
PCB "CM'" "S'" "HM'1" .
PCB "HM'3" "CM'" . .
PCB "HM'2" "CM'" . .
PCB "HM'1" "CM'" . .
PCB "C4'" "S'" "C5'" .
PCB "C3'" "C4'" "C2'" .
PCB "H3'" "C3'" . .
PCB "C2'" "C3'" "CL2'" .
PCB "CL2'" "C2'" . .
PCB "C5'" "C4'" "C6'" .
PCB "CL5'" "C5'" . .
PCB "C6'" "C5'" "C1'" .
PCB "H6'" "C6'" . .
PCB "C1'" "C6'" C1 .
PCB C1 "C1'" C6 .
PCB C6 C1 C5 .
PCB H6 C6 . .
PCB C5 C6 C4 .
PCB CL5 C5 . .
PCB C4 C5 C3 .
PCB S C4 O1 .
PCB O2 S . .
PCB CM S HM1 .
PCB HM3 CM . .
PCB HM2 CM . .
PCB HM1 CM . .
PCB O1 S . .
PCB C3 C4 C2 .
PCB H3 C3 . .
PCB C2 C3 CL2 .
PCB CL2 C2 . END
PCB C1 C2 . ADD
PCB "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
PCB C1 C2 double 1.487 0.020
PCB C6 C1 single 1.390 0.020
PCB C1 "C1'" single 1.487 0.020
PCB CL2 C2 single 1.795 0.020
PCB C2 C3 single 1.390 0.020
PCB C3 C4 double 1.390 0.020
PCB H3 C3 single 1.083 0.020
PCB C4 C5 single 1.487 0.020
PCB S C4 single 1.595 0.020
PCB CL5 C5 single 1.795 0.020
PCB C5 C6 double 1.390 0.020
PCB H6 C6 single 1.083 0.020
PCB O1 S double 1.436 0.020
PCB O2 S double 1.436 0.020
PCB CM S single 1.662 0.020
PCB HM1 CM single 1.059 0.020
PCB HM2 CM single 1.059 0.020
PCB HM3 CM single 1.059 0.020
PCB "C1'" "C2'" double 1.487 0.020
PCB "C1'" "C6'" single 1.390 0.020
PCB "CL2'" "C2'" single 1.795 0.020
PCB "C2'" "C3'" single 1.390 0.020
PCB "C3'" "C4'" double 1.390 0.020
PCB "H3'" "C3'" single 1.083 0.020
PCB "C5'" "C4'" single 1.487 0.020
PCB "C4'" "S'" single 1.595 0.020
PCB "CL5'" "C5'" single 1.795 0.020
PCB "C6'" "C5'" double 1.390 0.020
PCB "H6'" "C6'" single 1.083 0.020
PCB "O1'" "S'" double 1.436 0.020
PCB "S'" "O2'" double 1.436 0.020
PCB "CM'" "S'" single 1.662 0.020
PCB "HM'1" "CM'" single 1.059 0.020
PCB "HM'2" "CM'" single 1.059 0.020
PCB "HM'3" "CM'" single 1.059 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
PCB "O2'" "S'" "O1'" 109.500 3.000
PCB "O2'" "S'" "CM'" 109.500 3.000
PCB "O2'" "S'" "C4'" 109.500 3.000
PCB "O1'" "S'" "CM'" 109.500 3.000
PCB "O1'" "S'" "C4'" 109.500 3.000
PCB "CM'" "S'" "C4'" 109.500 3.000
PCB "S'" "CM'" "HM'3" 109.500 3.000
PCB "S'" "CM'" "HM'2" 109.500 3.000
PCB "S'" "CM'" "HM'1" 109.500 3.000
PCB "HM'3" "CM'" "HM'2" 109.470 3.000
PCB "HM'3" "CM'" "HM'1" 109.470 3.000
PCB "HM'2" "CM'" "HM'1" 109.470 3.000
PCB "S'" "C4'" "C3'" 120.000 3.000
PCB "S'" "C4'" "C5'" 120.000 3.000
PCB "C3'" "C4'" "C5'" 120.000 3.000
PCB "C4'" "C3'" "H3'" 120.000 3.000
PCB "C4'" "C3'" "C2'" 120.000 3.000
PCB "H3'" "C3'" "C2'" 120.000 3.000
PCB "C3'" "C2'" "CL2'" 120.000 3.000
PCB "C3'" "C2'" "C1'" 120.000 3.000
PCB "CL2'" "C2'" "C1'" 120.000 3.000
PCB "C4'" "C5'" "CL5'" 120.000 3.000
PCB "C4'" "C5'" "C6'" 120.000 3.000
PCB "CL5'" "C5'" "C6'" 120.000 3.000
PCB "C5'" "C6'" "H6'" 120.000 3.000
PCB "C5'" "C6'" "C1'" 120.000 3.000
PCB "H6'" "C6'" "C1'" 120.000 3.000
PCB "C6'" "C1'" C1 120.000 3.000
PCB "C6'" "C1'" "C2'" 120.000 3.000
PCB C1 "C1'" "C2'" 120.000 3.000
PCB "C1'" C1 C6 120.000 3.000
PCB "C1'" C1 C2 120.000 3.000
PCB C6 C1 C2 120.000 3.000
PCB C1 C6 H6 120.000 3.000
PCB C1 C6 C5 120.000 3.000
PCB H6 C6 C5 120.000 3.000
PCB C6 C5 CL5 120.000 3.000
PCB C6 C5 C4 120.000 3.000
PCB CL5 C5 C4 120.000 3.000
PCB C5 C4 S 120.000 3.000
PCB C5 C4 C3 120.000 3.000
PCB S C4 C3 120.000 3.000
PCB C4 S CM 109.500 3.000
PCB C4 S O2 109.500 3.000
PCB C4 S O1 109.500 3.000
PCB CM S O2 109.500 3.000
PCB CM S O1 109.500 3.000
PCB O2 S O1 109.500 3.000
PCB S CM HM3 109.500 3.000
PCB S CM HM2 109.500 3.000
PCB S CM HM1 109.500 3.000
PCB HM3 CM HM2 109.470 3.000
PCB HM3 CM HM1 109.470 3.000
PCB HM2 CM HM1 109.470 3.000
PCB C4 C3 H3 120.000 3.000
PCB C4 C3 C2 120.000 3.000
PCB H3 C3 C2 120.000 3.000
PCB C3 C2 CL2 120.000 3.000
PCB C3 C2 C1 120.000 3.000
PCB CL2 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
PCB var_1 "O2'" "S'" "CM'" "HM'1" -70.258 20.000 1
PCB var_2 "O2'" "S'" "C4'" "C5'" -176.171 20.000 1
PCB CONST_1 "S'" "C4'" "C3'" "C2'" 180.000 0.000 0
PCB CONST_2 "C4'" "C3'" "C2'" "CL2'" 180.000 0.000 0
PCB CONST_3 "S'" "C4'" "C5'" "C6'" 180.000 0.000 0
PCB CONST_4 "C4'" "C5'" "C6'" "C1'" 0.000 0.000 0
PCB CONST_5 "C5'" "C6'" "C1'" C1 180.000 0.000 0
PCB CONST_6 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
PCB CONST_7 "C6'" "C1'" C1 C6 0.000 0.000 0
PCB CONST_8 "C1'" C1 C2 C3 180.000 0.000 0
PCB CONST_9 "C1'" C1 C6 C5 180.000 0.000 0
PCB CONST_10 C1 C6 C5 C4 0.000 0.000 0
PCB CONST_11 C6 C5 C4 C3 0.000 0.000 0
PCB var_3 C5 C4 S O1 -176.453 20.000 1
PCB var_4 C4 S CM HM1 -179.981 20.000 1
PCB CONST_12 C5 C4 C3 C2 0.000 0.000 0
PCB CONST_13 C4 C3 C2 CL2 180.000 0.000 0
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
PCB chir_01 S C4 O1 O2 positiv
PCB chir_02 "S'" "C4'" "O1'" "O2'" negativ
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
PCB plan-1 C1 0.020
PCB plan-1 C2 0.020
PCB plan-1 C6 0.020
PCB plan-1 "C1'" 0.020
PCB plan-1 C3 0.020
PCB plan-1 C4 0.020
PCB plan-1 C5 0.020
PCB plan-1 CL2 0.020
PCB plan-1 H3 0.020
PCB plan-1 S 0.020
PCB plan-1 CL5 0.020
PCB plan-1 H6 0.020
PCB plan-2 "C1'" 0.020
PCB plan-2 C1 0.020
PCB plan-2 "C2'" 0.020
PCB plan-2 "C6'" 0.020
PCB plan-2 "C3'" 0.020
PCB plan-2 "C4'" 0.020
PCB plan-2 "C5'" 0.020
PCB plan-2 "CL2'" 0.020
PCB plan-2 "H3'" 0.020
PCB plan-2 "S'" 0.020
PCB plan-2 "CL5'" 0.020
PCB plan-2 "H6'" 0.020
# ------------------------------------------------------
|
