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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
PSR PSR '"THIOBUTYRIC ACID S-{2-[3-(2-HYDROXY' non-polymer 54 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSR
#
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
PSR O1 O O 0.000 0.000 0.000 0.000
PSR C1 C C 0.000 0.480 0.383 -1.059
PSR C2 C CH2 0.000 1.264 -0.499 -2.010
PSR HC21 H H 0.000 2.254 -0.059 -2.145
PSR HC22 H H 0.000 0.741 -0.516 -2.968
PSR C3 C CH2 0.000 1.407 -1.926 -1.481
PSR HC31 H H 0.000 0.407 -2.334 -1.319
PSR HC32 H H 0.000 1.942 -1.889 -0.531
PSR C4 C CH3 0.000 2.165 -2.809 -2.458
PSR HC43 H H 0.000 1.646 -2.843 -3.381
PSR HC42 H H 0.000 3.135 -2.413 -2.614
PSR HC41 H H 0.000 2.243 -3.789 -2.062
PSR S1 S S2 0.000 0.327 2.044 -1.640
PSR C43 C CH2 0.000 -0.638 2.770 -0.279
PSR H431 H H 0.000 -0.044 2.697 0.634
PSR H432 H H 0.000 -1.553 2.185 -0.164
PSR C42 C CH2 0.000 -0.994 4.227 -0.540
PSR H421 H H 0.000 -0.060 4.789 -0.604
PSR H422 H H 0.000 -1.574 4.584 0.313
PSR N41 N NH1 0.000 -1.755 4.414 -1.754
PSR H411 H H 0.000 -1.255 4.579 -2.616
PSR C39 C C 0.000 -3.140 4.378 -1.788
PSR O40 O O 0.000 -3.868 4.187 -0.816
PSR C38 C CH2 0.000 -3.672 4.608 -3.191
PSR H381 H H 0.000 -3.263 3.828 -3.836
PSR H382 H H 0.000 -3.316 5.583 -3.529
PSR C37 C CH2 0.000 -5.193 4.572 -3.251
PSR H371 H H 0.000 -5.517 4.734 -4.281
PSR H372 H H 0.000 -5.598 5.362 -2.615
PSR N36 N NH1 0.000 -5.671 3.289 -2.791
PSR H361 H H 0.000 -5.871 3.173 -1.808
PSR C34 C C 0.000 -5.868 2.209 -3.637
PSR O35 O O 0.000 -5.663 2.218 -4.849
PSR C32 C CH1 0.000 -6.404 0.978 -2.909
PSR H321 H H 0.000 -6.967 1.308 -2.025
PSR O33 O OH1 0.000 -7.303 0.337 -3.810
PSR H331 H H 0.000 -7.126 0.640 -4.710
PSR C29 C CT 0.000 -5.304 -0.027 -2.456
PSR C31 C CH3 0.000 -4.337 0.627 -1.449
PSR H313 H H 0.000 -3.762 1.372 -1.938
PSR H312 H H 0.000 -4.889 1.072 -0.661
PSR H311 H H 0.000 -3.687 -0.109 -1.049
PSR C30 C CH3 0.000 -5.988 -1.215 -1.738
PSR H303 H H 0.000 -6.608 -1.738 -2.422
PSR H302 H H 0.000 -5.251 -1.877 -1.359
PSR H301 H H 0.000 -6.580 -0.855 -0.935
PSR C28 C CH2 0.000 -4.509 -0.569 -3.670
PSR H281 H H 0.000 -4.044 0.273 -4.186
PSR H282 H H 0.000 -5.204 -1.070 -4.346
PSR O27 O O2 0.000 -3.504 -1.487 -3.254
PSR P24 P P 0.000 -2.567 -2.161 -4.385
PSR O23 O OP -0.666 -2.025 -0.977 -5.156
PSR O25 O OP -0.666 -1.524 -3.125 -3.864
PSR O26 O OP -0.666 -3.576 -2.764 -5.336
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
PSR O1 n/a C1 START
PSR C1 O1 S1 .
PSR C2 C1 C3 .
PSR HC21 C2 . .
PSR HC22 C2 . .
PSR C3 C2 C4 .
PSR HC31 C3 . .
PSR HC32 C3 . .
PSR C4 C3 HC41 .
PSR HC43 C4 . .
PSR HC42 C4 . .
PSR HC41 C4 . .
PSR S1 C1 C43 .
PSR C43 S1 C42 .
PSR H431 C43 . .
PSR H432 C43 . .
PSR C42 C43 N41 .
PSR H421 C42 . .
PSR H422 C42 . .
PSR N41 C42 C39 .
PSR H411 N41 . .
PSR C39 N41 C38 .
PSR O40 C39 . .
PSR C38 C39 C37 .
PSR H381 C38 . .
PSR H382 C38 . .
PSR C37 C38 N36 .
PSR H371 C37 . .
PSR H372 C37 . .
PSR N36 C37 C34 .
PSR H361 N36 . .
PSR C34 N36 C32 .
PSR O35 C34 . .
PSR C32 C34 C29 .
PSR H321 C32 . .
PSR O33 C32 H331 .
PSR H331 O33 . .
PSR C29 C32 C28 .
PSR C31 C29 H311 .
PSR H313 C31 . .
PSR H312 C31 . .
PSR H311 C31 . .
PSR C30 C29 H301 .
PSR H303 C30 . .
PSR H302 C30 . .
PSR H301 C30 . .
PSR C28 C29 O27 .
PSR H281 C28 . .
PSR H282 C28 . .
PSR O27 C28 P24 .
PSR P24 O27 O26 .
PSR O23 P24 . .
PSR O25 P24 . .
PSR O26 P24 . 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
PSR O23 P24 deloc 1.510 0.020
PSR O25 P24 deloc 1.510 0.020
PSR O26 P24 deloc 1.510 0.020
PSR P24 O27 single 1.610 0.020
PSR O27 C28 single 1.426 0.020
PSR C28 C29 single 1.524 0.020
PSR H281 C28 single 1.092 0.020
PSR H282 C28 single 1.092 0.020
PSR C30 C29 single 1.524 0.020
PSR C31 C29 single 1.524 0.020
PSR C29 C32 single 1.524 0.020
PSR H301 C30 single 1.059 0.020
PSR H302 C30 single 1.059 0.020
PSR H303 C30 single 1.059 0.020
PSR H311 C31 single 1.059 0.020
PSR H312 C31 single 1.059 0.020
PSR H313 C31 single 1.059 0.020
PSR O33 C32 single 1.432 0.020
PSR C32 C34 single 1.500 0.020
PSR H321 C32 single 1.099 0.020
PSR H331 O33 single 0.967 0.020
PSR O35 C34 double 1.220 0.020
PSR C34 N36 single 1.330 0.020
PSR N36 C37 single 1.450 0.020
PSR H361 N36 single 1.010 0.020
PSR C37 C38 single 1.524 0.020
PSR H371 C37 single 1.092 0.020
PSR H372 C37 single 1.092 0.020
PSR C38 C39 single 1.510 0.020
PSR H381 C38 single 1.092 0.020
PSR H382 C38 single 1.092 0.020
PSR O40 C39 double 1.220 0.020
PSR C39 N41 single 1.330 0.020
PSR N41 C42 single 1.450 0.020
PSR H411 N41 single 1.010 0.020
PSR C42 C43 single 1.524 0.020
PSR H421 C42 single 1.092 0.020
PSR H422 C42 single 1.092 0.020
PSR C43 S1 single 1.762 0.020
PSR H431 C43 single 1.092 0.020
PSR H432 C43 single 1.092 0.020
PSR S1 C1 single 1.665 0.020
PSR C1 O1 double 1.220 0.020
PSR C2 C1 single 1.510 0.020
PSR C3 C2 single 1.524 0.020
PSR HC21 C2 single 1.092 0.020
PSR HC22 C2 single 1.092 0.020
PSR C4 C3 single 1.513 0.020
PSR HC31 C3 single 1.092 0.020
PSR HC32 C3 single 1.092 0.020
PSR HC41 C4 single 1.059 0.020
PSR HC42 C4 single 1.059 0.020
PSR HC43 C4 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
PSR O1 C1 C2 120.500 3.000
PSR O1 C1 S1 120.000 3.000
PSR C2 C1 S1 120.000 3.000
PSR C1 C2 HC21 109.470 3.000
PSR C1 C2 HC22 109.470 3.000
PSR C1 C2 C3 109.470 3.000
PSR HC21 C2 HC22 107.900 3.000
PSR HC21 C2 C3 109.470 3.000
PSR HC22 C2 C3 109.470 3.000
PSR C2 C3 HC31 109.470 3.000
PSR C2 C3 HC32 109.470 3.000
PSR C2 C3 C4 111.000 3.000
PSR HC31 C3 HC32 107.900 3.000
PSR HC31 C3 C4 109.470 3.000
PSR HC32 C3 C4 109.470 3.000
PSR C3 C4 HC43 109.470 3.000
PSR C3 C4 HC42 109.470 3.000
PSR C3 C4 HC41 109.470 3.000
PSR HC43 C4 HC42 109.470 3.000
PSR HC43 C4 HC41 109.470 3.000
PSR HC42 C4 HC41 109.470 3.000
PSR C1 S1 C43 100.081 3.000
PSR S1 C43 H431 109.500 3.000
PSR S1 C43 H432 109.500 3.000
PSR S1 C43 C42 109.500 3.000
PSR H431 C43 H432 107.900 3.000
PSR H431 C43 C42 109.470 3.000
PSR H432 C43 C42 109.470 3.000
PSR C43 C42 H421 109.470 3.000
PSR C43 C42 H422 109.470 3.000
PSR C43 C42 N41 112.000 3.000
PSR H421 C42 H422 107.900 3.000
PSR H421 C42 N41 109.470 3.000
PSR H422 C42 N41 109.470 3.000
PSR C42 N41 H411 118.500 3.000
PSR C42 N41 C39 121.500 3.000
PSR H411 N41 C39 120.000 3.000
PSR N41 C39 O40 123.000 3.000
PSR N41 C39 C38 116.500 3.000
PSR O40 C39 C38 120.500 3.000
PSR C39 C38 H381 109.470 3.000
PSR C39 C38 H382 109.470 3.000
PSR C39 C38 C37 109.470 3.000
PSR H381 C38 H382 107.900 3.000
PSR H381 C38 C37 109.470 3.000
PSR H382 C38 C37 109.470 3.000
PSR C38 C37 H371 109.470 3.000
PSR C38 C37 H372 109.470 3.000
PSR C38 C37 N36 112.000 3.000
PSR H371 C37 H372 107.900 3.000
PSR H371 C37 N36 109.470 3.000
PSR H372 C37 N36 109.470 3.000
PSR C37 N36 H361 118.500 3.000
PSR C37 N36 C34 121.500 3.000
PSR H361 N36 C34 120.000 3.000
PSR N36 C34 O35 123.000 3.000
PSR N36 C34 C32 116.500 3.000
PSR O35 C34 C32 120.500 3.000
PSR C34 C32 H321 108.810 3.000
PSR C34 C32 O33 109.470 3.000
PSR C34 C32 C29 109.470 3.000
PSR H321 C32 O33 109.470 3.000
PSR H321 C32 C29 108.340 3.000
PSR O33 C32 C29 109.470 3.000
PSR C32 O33 H331 109.470 3.000
PSR C32 C29 C31 111.000 3.000
PSR C32 C29 C30 111.000 3.000
PSR C32 C29 C28 111.000 3.000
PSR C31 C29 C30 111.000 3.000
PSR C31 C29 C28 111.000 3.000
PSR C30 C29 C28 111.000 3.000
PSR C29 C31 H313 109.470 3.000
PSR C29 C31 H312 109.470 3.000
PSR C29 C31 H311 109.470 3.000
PSR H313 C31 H312 109.470 3.000
PSR H313 C31 H311 109.470 3.000
PSR H312 C31 H311 109.470 3.000
PSR C29 C30 H303 109.470 3.000
PSR C29 C30 H302 109.470 3.000
PSR C29 C30 H301 109.470 3.000
PSR H303 C30 H302 109.470 3.000
PSR H303 C30 H301 109.470 3.000
PSR H302 C30 H301 109.470 3.000
PSR C29 C28 H281 109.470 3.000
PSR C29 C28 H282 109.470 3.000
PSR C29 C28 O27 109.500 3.000
PSR H281 C28 H282 107.900 3.000
PSR H281 C28 O27 109.470 3.000
PSR H282 C28 O27 109.470 3.000
PSR C28 O27 P24 120.500 3.000
PSR O27 P24 O23 108.200 3.000
PSR O27 P24 O25 108.200 3.000
PSR O27 P24 O26 108.200 3.000
PSR O23 P24 O25 119.900 3.000
PSR O23 P24 O26 119.900 3.000
PSR O25 P24 O26 119.900 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
PSR var_1 O1 C1 C2 C3 -0.950 20.000 3
PSR var_2 C1 C2 C3 C4 178.631 20.000 3
PSR var_3 C2 C3 C4 HC41 -179.875 20.000 3
PSR var_4 O1 C1 S1 C43 0.045 20.000 1
PSR var_5 C1 S1 C43 C42 -177.147 20.000 1
PSR var_6 S1 C43 C42 N41 58.540 20.000 3
PSR var_7 C43 C42 N41 C39 90.020 20.000 3
PSR CONST_1 C42 N41 C39 C38 180.000 0.000 0
PSR var_8 N41 C39 C38 C37 179.991 20.000 3
PSR var_9 C39 C38 C37 N36 -59.393 20.000 3
PSR var_10 C38 C37 N36 C34 -89.994 20.000 3
PSR CONST_2 C37 N36 C34 C32 180.000 0.000 0
PSR var_11 N36 C34 C32 C29 -94.503 20.000 3
PSR var_12 C34 C32 O33 H331 19.015 20.000 1
PSR var_13 C34 C32 C29 C28 -60.429 20.000 1
PSR var_14 C32 C29 C31 H311 171.758 20.000 1
PSR var_15 C32 C29 C30 H301 -55.894 20.000 1
PSR var_16 C32 C29 C28 O27 179.989 20.000 1
PSR var_17 C29 C28 O27 P24 -179.982 20.000 1
PSR var_18 C28 O27 P24 O26 -54.252 20.000 1
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
PSR chir_01 C29 C28 C30 C31 negativ
PSR chir_02 C32 C29 O33 C34 positiv
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
PSR plan-1 C34 0.020
PSR plan-1 C32 0.020
PSR plan-1 O35 0.020
PSR plan-1 N36 0.020
PSR plan-1 H361 0.020
PSR plan-2 N36 0.020
PSR plan-2 C34 0.020
PSR plan-2 C37 0.020
PSR plan-2 H361 0.020
PSR plan-3 C39 0.020
PSR plan-3 C38 0.020
PSR plan-3 O40 0.020
PSR plan-3 N41 0.020
PSR plan-3 H411 0.020
PSR plan-4 N41 0.020
PSR plan-4 C39 0.020
PSR plan-4 C42 0.020
PSR plan-4 H411 0.020
PSR plan-5 C1 0.020
PSR plan-5 S1 0.020
PSR plan-5 O1 0.020
PSR plan-5 C2 0.020
# ------------------------------------------------------
|
