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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
PFX PFX '(2S)-1-({2-[2-(carboxymethoxy)ethoxy' non-polymer 49 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFX
#
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
PFX O O OC -0.500 0.000 0.000 0.000
PFX C C C 0.000 -0.230 1.130 -0.485
PFX OXT O OC -0.500 0.397 2.129 -0.066
PFX C7 C CH2 0.000 -1.260 1.288 -1.573
PFX H17 H H 0.000 -0.784 1.697 -2.467
PFX H27 H H 0.000 -2.044 1.969 -1.235
PFX O6 O O2 0.000 -1.832 0.014 -1.876
PFX C5 C CH2 0.000 -2.826 0.053 -2.901
PFX H15 H H 0.000 -2.383 0.437 -3.823
PFX H25 H H 0.000 -3.643 0.709 -2.591
PFX C4 C CH2 0.000 -3.367 -1.358 -3.141
PFX H14 H H 0.000 -2.538 -2.032 -3.365
PFX H24 H H 0.000 -4.060 -1.343 -3.985
PFX O3 O O2 0.000 -4.048 -1.812 -1.971
PFX C2 C CH2 0.000 -4.595 -3.128 -2.089
PFX H12 H H 0.000 -3.790 -3.838 -2.291
PFX H22 H H 0.000 -5.313 -3.150 -2.911
PFX C1 C CH2 0.000 -5.298 -3.508 -0.784
PFX H11 H H 0.000 -4.600 -3.400 0.049
PFX H21 H H 0.000 -5.636 -4.544 -0.843
PFX NH N NH1 0.000 -6.450 -2.628 -0.575
PFX HNH H H 0.000 -6.664 -1.908 -1.250
PFX CO C C 0.000 -7.223 -2.779 0.517
PFX OC O O 0.000 -6.966 -3.643 1.328
PFX CA C CH1 0.000 -8.408 -1.872 0.732
PFX HA H H 0.000 -8.918 -1.702 -0.226
PFX N N NT3 1.000 -9.341 -2.502 1.677
PFX H3N H H 0.000 -9.661 -3.403 1.290
PFX H2N H H 0.000 -8.860 -2.661 2.576
PFX H1N H H 0.000 -10.151 -1.879 1.822
PFX CB C CH2 0.000 -7.931 -0.535 1.302
PFX H1B H H 0.000 -7.171 -0.110 0.642
PFX H2B H H 0.000 -7.503 -0.695 2.293
PFX CG C CR6 0.000 -9.098 0.414 1.402
PFX CD2 C CR16 0.000 -9.406 1.245 0.341
PFX HD2 H H 0.000 -8.809 1.214 -0.562
PFX CE2 C CR16 0.000 -10.476 2.115 0.433
PFX HE2 H H 0.000 -10.718 2.766 -0.398
PFX CZ C CR6 0.000 -11.239 2.153 1.586
PFX PZ P P 0.000 -12.644 3.295 1.706
PFX O3P O O 0.000 -12.372 4.303 2.755
PFX O2P O OH1 0.000 -13.973 2.470 2.086
PFX HO2P H H 0.000 -14.816 2.933 2.188
PFX O1P O OH1 0.000 -12.856 4.035 0.292
PFX HO1P H H 0.000 -13.044 3.516 -0.502
PFX CE1 C CR16 0.000 -10.928 1.327 2.649
PFX HE1 H H 0.000 -11.522 1.361 3.553
PFX CD1 C CR16 0.000 -9.857 0.456 2.557
PFX HD1 H H 0.000 -9.614 -0.192 3.389
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
PFX O n/a C START
PFX C O C7 .
PFX OXT C . .
PFX C7 C O6 .
PFX H17 C7 . .
PFX H27 C7 . .
PFX O6 C7 C5 .
PFX C5 O6 C4 .
PFX H15 C5 . .
PFX H25 C5 . .
PFX C4 C5 O3 .
PFX H14 C4 . .
PFX H24 C4 . .
PFX O3 C4 C2 .
PFX C2 O3 C1 .
PFX H12 C2 . .
PFX H22 C2 . .
PFX C1 C2 NH .
PFX H11 C1 . .
PFX H21 C1 . .
PFX NH C1 CO .
PFX HNH NH . .
PFX CO NH CA .
PFX OC CO . .
PFX CA CO CB .
PFX HA CA . .
PFX N CA H1N .
PFX H3N N . .
PFX H2N N . .
PFX H1N N . .
PFX CB CA CG .
PFX H1B CB . .
PFX H2B CB . .
PFX CG CB CD2 .
PFX CD2 CG CE2 .
PFX HD2 CD2 . .
PFX CE2 CD2 CZ .
PFX HE2 CE2 . .
PFX CZ CE2 CE1 .
PFX PZ CZ O1P .
PFX O3P PZ . .
PFX O2P PZ HO2P .
PFX HO2P O2P . .
PFX O1P PZ HO1P .
PFX HO1P O1P . .
PFX CE1 CZ CD1 .
PFX HE1 CE1 . .
PFX CD1 CE1 HD1 .
PFX HD1 CD1 . END
PFX CG CD1 . 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
PFX OXT C deloc 1.250 0.020
PFX N CA single 1.488 0.020
PFX CB CA single 1.524 0.020
PFX CA CO single 1.500 0.020
PFX HA CA single 1.099 0.020
PFX H1N N single 1.033 0.020
PFX H2N N single 1.033 0.020
PFX H3N N single 1.033 0.020
PFX CG CB single 1.511 0.020
PFX H1B CB single 1.092 0.020
PFX H2B CB single 1.092 0.020
PFX CG CD1 double 1.390 0.020
PFX CD2 CG single 1.390 0.020
PFX CD1 CE1 single 1.390 0.020
PFX HD1 CD1 single 1.083 0.020
PFX CE2 CD2 double 1.390 0.020
PFX HD2 CD2 single 1.083 0.020
PFX CE1 CZ double 1.390 0.020
PFX HE1 CE1 single 1.083 0.020
PFX CZ CE2 single 1.390 0.020
PFX HE2 CE2 single 1.083 0.020
PFX PZ CZ single 1.745 0.020
PFX O1P PZ single 1.610 0.020
PFX O2P PZ single 1.610 0.020
PFX O3P PZ double 1.480 0.020
PFX OC CO double 1.220 0.020
PFX CO NH single 1.330 0.020
PFX NH C1 single 1.450 0.020
PFX HNH NH single 1.010 0.020
PFX C1 C2 single 1.524 0.020
PFX H11 C1 single 1.092 0.020
PFX H21 C1 single 1.092 0.020
PFX C2 O3 single 1.426 0.020
PFX H12 C2 single 1.092 0.020
PFX H22 C2 single 1.092 0.020
PFX O3 C4 single 1.426 0.020
PFX C4 C5 single 1.524 0.020
PFX H14 C4 single 1.092 0.020
PFX H24 C4 single 1.092 0.020
PFX C5 O6 single 1.426 0.020
PFX H15 C5 single 1.092 0.020
PFX H25 C5 single 1.092 0.020
PFX O6 C7 single 1.426 0.020
PFX C7 C single 1.510 0.020
PFX H17 C7 single 1.092 0.020
PFX H27 C7 single 1.092 0.020
PFX C O deloc 1.250 0.020
PFX HO1P O1P single 0.967 0.020
PFX HO2P O2P single 0.967 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
PFX O C OXT 123.000 3.000
PFX O C C7 118.500 3.000
PFX OXT C C7 118.500 3.000
PFX C C7 H17 109.470 3.000
PFX C C7 H27 109.470 3.000
PFX C C7 O6 109.470 3.000
PFX H17 C7 H27 107.900 3.000
PFX H17 C7 O6 109.470 3.000
PFX H27 C7 O6 109.470 3.000
PFX C7 O6 C5 111.800 3.000
PFX O6 C5 H15 109.470 3.000
PFX O6 C5 H25 109.470 3.000
PFX O6 C5 C4 109.470 3.000
PFX H15 C5 H25 107.900 3.000
PFX H15 C5 C4 109.470 3.000
PFX H25 C5 C4 109.470 3.000
PFX C5 C4 H14 109.470 3.000
PFX C5 C4 H24 109.470 3.000
PFX C5 C4 O3 109.470 3.000
PFX H14 C4 H24 107.900 3.000
PFX H14 C4 O3 109.470 3.000
PFX H24 C4 O3 109.470 3.000
PFX C4 O3 C2 111.800 3.000
PFX O3 C2 H12 109.470 3.000
PFX O3 C2 H22 109.470 3.000
PFX O3 C2 C1 109.470 3.000
PFX H12 C2 H22 107.900 3.000
PFX H12 C2 C1 109.470 3.000
PFX H22 C2 C1 109.470 3.000
PFX C2 C1 H11 109.470 3.000
PFX C2 C1 H21 109.470 3.000
PFX C2 C1 NH 112.000 3.000
PFX H11 C1 H21 107.900 3.000
PFX H11 C1 NH 109.470 3.000
PFX H21 C1 NH 109.470 3.000
PFX C1 NH HNH 118.500 3.000
PFX C1 NH CO 121.500 3.000
PFX HNH NH CO 120.000 3.000
PFX NH CO OC 123.000 3.000
PFX NH CO CA 116.500 3.000
PFX OC CO CA 120.500 3.000
PFX CO CA HA 108.810 3.000
PFX CO CA N 111.600 3.000
PFX CO CA CB 109.470 3.000
PFX HA CA N 108.550 3.000
PFX HA CA CB 108.340 3.000
PFX N CA CB 110.000 3.000
PFX CA N H3N 109.470 3.000
PFX CA N H2N 109.470 3.000
PFX CA N H1N 109.470 3.000
PFX H3N N H2N 109.470 3.000
PFX H3N N H1N 109.470 3.000
PFX H2N N H1N 109.470 3.000
PFX CA CB H1B 109.470 3.000
PFX CA CB H2B 109.470 3.000
PFX CA CB CG 109.470 3.000
PFX H1B CB H2B 107.900 3.000
PFX H1B CB CG 109.470 3.000
PFX H2B CB CG 109.470 3.000
PFX CB CG CD2 120.000 3.000
PFX CB CG CD1 120.000 3.000
PFX CD2 CG CD1 120.000 3.000
PFX CG CD2 HD2 120.000 3.000
PFX CG CD2 CE2 120.000 3.000
PFX HD2 CD2 CE2 120.000 3.000
PFX CD2 CE2 HE2 120.000 3.000
PFX CD2 CE2 CZ 120.000 3.000
PFX HE2 CE2 CZ 120.000 3.000
PFX CE2 CZ PZ 120.000 3.000
PFX CE2 CZ CE1 120.000 3.000
PFX PZ CZ CE1 120.000 3.000
PFX CZ PZ O3P 109.500 3.000
PFX CZ PZ O2P 109.500 3.000
PFX CZ PZ O1P 109.500 3.000
PFX O3P PZ O2P 109.500 3.000
PFX O3P PZ O1P 109.500 3.000
PFX O2P PZ O1P 109.500 3.000
PFX PZ O2P HO2P 120.000 3.000
PFX PZ O1P HO1P 120.000 3.000
PFX CZ CE1 HE1 120.000 3.000
PFX CZ CE1 CD1 120.000 3.000
PFX HE1 CE1 CD1 120.000 3.000
PFX CE1 CD1 HD1 120.000 3.000
PFX CE1 CD1 CG 120.000 3.000
PFX HD1 CD1 CG 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
PFX var_1 O C C7 O6 0.004 20.000 3
PFX var_2 C C7 O6 C5 179.992 20.000 1
PFX var_3 C7 O6 C5 C4 -179.990 20.000 1
PFX var_4 O6 C5 C4 O3 65.008 20.000 3
PFX var_5 C5 C4 O3 C2 -179.985 20.000 1
PFX var_6 C4 O3 C2 C1 -179.979 20.000 1
PFX var_7 O3 C2 C1 NH 64.995 20.000 3
PFX var_8 C2 C1 NH CO -179.992 20.000 3
PFX CONST_1 C1 NH CO CA 180.000 0.000 0
PFX var_9 NH CO CA CB -79.995 20.000 3
PFX var_10 CO CA N H1N -179.998 20.000 1
PFX var_11 CO CA CB CG 175.035 20.000 3
PFX var_12 CA CB CG CD2 -90.248 20.000 2
PFX CONST_2 CB CG CD1 CE1 180.000 0.000 0
PFX CONST_3 CB CG CD2 CE2 180.000 0.000 0
PFX CONST_4 CG CD2 CE2 CZ 0.000 0.000 0
PFX CONST_5 CD2 CE2 CZ CE1 0.000 0.000 0
PFX var_13 CE2 CZ PZ O1P 5.265 20.000 1
PFX var_14 CZ PZ O2P HO2P -179.962 20.000 1
PFX var_15 CZ PZ O1P HO1P 60.038 20.000 1
PFX CONST_6 CE2 CZ CE1 CD1 0.000 0.000 0
PFX CONST_7 CZ CE1 CD1 CG 0.000 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
PFX chir_01 CA N CB CO 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
PFX plan-1 CG 0.020
PFX plan-1 CB 0.020
PFX plan-1 CD1 0.020
PFX plan-1 CD2 0.020
PFX plan-1 CE1 0.020
PFX plan-1 CE2 0.020
PFX plan-1 CZ 0.020
PFX plan-1 HD1 0.020
PFX plan-1 HD2 0.020
PFX plan-1 HE1 0.020
PFX plan-1 HE2 0.020
PFX plan-1 PZ 0.020
PFX plan-2 CO 0.020
PFX plan-2 CA 0.020
PFX plan-2 OC 0.020
PFX plan-2 NH 0.020
PFX plan-2 HNH 0.020
PFX plan-3 NH 0.020
PFX plan-3 CO 0.020
PFX plan-3 C1 0.020
PFX plan-3 HNH 0.020
PFX plan-4 C 0.020
PFX plan-4 OXT 0.020
PFX plan-4 C7 0.020
PFX plan-4 O 0.020
# ------------------------------------------------------
|
