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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
PE4 PE4 '2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-E' non-polymer 58 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PE4
#
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
PE4 C16 C CH3 0.000 0.000 0.000 0.000
PE4 H161 H H 0.000 0.804 -0.516 -0.459
PE4 H162 H H 0.000 -0.456 0.641 -0.711
PE4 H163 H H 0.000 0.371 0.580 0.806
PE4 C15 C CH2 0.000 -1.028 -1.006 0.520
PE4 H151 H H 0.000 -0.553 -1.666 1.250
PE4 H152 H H 0.000 -1.407 -1.601 -0.313
PE4 O8 O O2 0.000 -2.109 -0.307 1.140
PE4 C14 C CH2 0.000 -3.030 -1.297 1.601
PE4 H141 H H 0.000 -2.530 -1.953 2.316
PE4 H142 H H 0.000 -3.383 -1.888 0.753
PE4 C13 C CH2 0.000 -4.218 -0.612 2.279
PE4 H131 H H 0.000 -3.863 -0.021 3.126
PE4 H132 H H 0.000 -4.921 -1.369 2.633
PE4 O7 O O2 0.000 -4.871 0.244 1.340
PE4 C12 C CH2 0.000 -5.966 0.853 2.028
PE4 H121 H H 0.000 -5.588 1.424 2.879
PE4 H122 H H 0.000 -6.647 0.077 2.386
PE4 C11 C CH2 0.000 -6.712 1.788 1.074
PE4 H111 H H 0.000 -6.030 2.563 0.719
PE4 H112 H H 0.000 -7.548 2.253 1.601
PE4 O6 O O2 0.000 -7.206 1.039 -0.038
PE4 C10 C CH2 0.000 -7.890 1.963 -0.886
PE4 H101 H H 0.000 -7.194 2.737 -1.217
PE4 H102 H H 0.000 -8.711 2.425 -0.334
PE4 C9 C CH2 0.000 -8.446 1.221 -2.103
PE4 H91 H H 0.000 -7.624 0.759 -2.655
PE4 H92 H H 0.000 -8.967 1.927 -2.753
PE4 O5 O O2 0.000 -9.358 0.209 -1.669
PE4 C8 C CH2 0.000 -9.839 -0.443 -2.845
PE4 H81 H H 0.000 -8.998 -0.882 -3.387
PE4 H82 H H 0.000 -10.341 0.285 -3.485
PE4 C7 C CH2 0.000 -10.824 -1.544 -2.449
PE4 H71 H H 0.000 -10.320 -2.271 -1.811
PE4 H72 H H 0.000 -11.192 -2.043 -3.348
PE4 O4 O O2 0.000 -11.923 -0.966 -1.740
PE4 C6 C CH2 0.000 -12.804 -2.039 -1.400
PE4 H61 H H 0.000 -12.274 -2.760 -0.775
PE4 H62 H H 0.000 -13.146 -2.531 -2.312
PE4 C5 C CH2 0.000 -14.008 -1.486 -0.634
PE4 H51 H H 0.000 -13.664 -0.994 0.278
PE4 H52 H H 0.000 -14.681 -2.306 -0.373
PE4 O3 O O2 0.000 -14.701 -0.543 -1.454
PE4 C4 C CH2 0.000 -15.808 -0.065 -0.688
PE4 H41 H H 0.000 -15.441 0.409 0.225
PE4 H42 H H 0.000 -16.457 -0.903 -0.425
PE4 C3 C CH2 0.000 -16.597 0.954 -1.512
PE4 H31 H H 0.000 -15.948 1.793 -1.772
PE4 H32 H H 0.000 -17.443 1.319 -0.925
PE4 O2 O O2 0.000 -17.077 0.332 -2.707
PE4 C2 C CH2 0.000 -17.801 1.331 -3.428
PE4 H21 H H 0.000 -17.136 2.164 -3.664
PE4 H22 H H 0.000 -18.631 1.691 -2.817
PE4 C1 C CH2 0.000 -18.344 0.728 -4.725
PE4 H11 H H 0.000 -17.513 0.368 -5.335
PE4 H12 H H 0.000 -18.896 1.491 -5.278
PE4 O1 O OH1 0.000 -19.215 -0.361 -4.415
PE4 HO1 H H 0.000 -19.558 -0.742 -5.235
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
PE4 C16 n/a C15 START
PE4 H161 C16 . .
PE4 H162 C16 . .
PE4 H163 C16 . .
PE4 C15 C16 O8 .
PE4 H151 C15 . .
PE4 H152 C15 . .
PE4 O8 C15 C14 .
PE4 C14 O8 C13 .
PE4 H141 C14 . .
PE4 H142 C14 . .
PE4 C13 C14 O7 .
PE4 H131 C13 . .
PE4 H132 C13 . .
PE4 O7 C13 C12 .
PE4 C12 O7 C11 .
PE4 H121 C12 . .
PE4 H122 C12 . .
PE4 C11 C12 O6 .
PE4 H111 C11 . .
PE4 H112 C11 . .
PE4 O6 C11 C10 .
PE4 C10 O6 C9 .
PE4 H101 C10 . .
PE4 H102 C10 . .
PE4 C9 C10 O5 .
PE4 H91 C9 . .
PE4 H92 C9 . .
PE4 O5 C9 C8 .
PE4 C8 O5 C7 .
PE4 H81 C8 . .
PE4 H82 C8 . .
PE4 C7 C8 O4 .
PE4 H71 C7 . .
PE4 H72 C7 . .
PE4 O4 C7 C6 .
PE4 C6 O4 C5 .
PE4 H61 C6 . .
PE4 H62 C6 . .
PE4 C5 C6 O3 .
PE4 H51 C5 . .
PE4 H52 C5 . .
PE4 O3 C5 C4 .
PE4 C4 O3 C3 .
PE4 H41 C4 . .
PE4 H42 C4 . .
PE4 C3 C4 O2 .
PE4 H31 C3 . .
PE4 H32 C3 . .
PE4 O2 C3 C2 .
PE4 C2 O2 C1 .
PE4 H21 C2 . .
PE4 H22 C2 . .
PE4 C1 C2 O1 .
PE4 H11 C1 . .
PE4 H12 C1 . .
PE4 O1 C1 HO1 .
PE4 HO1 O1 . 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
PE4 O1 C1 single 1.432 0.020
PE4 HO1 O1 single 0.967 0.020
PE4 C1 C2 single 1.524 0.020
PE4 H11 C1 single 1.092 0.020
PE4 H12 C1 single 1.092 0.020
PE4 C2 O2 single 1.426 0.020
PE4 H21 C2 single 1.092 0.020
PE4 H22 C2 single 1.092 0.020
PE4 O2 C3 single 1.426 0.020
PE4 C3 C4 single 1.524 0.020
PE4 H31 C3 single 1.092 0.020
PE4 H32 C3 single 1.092 0.020
PE4 C4 O3 single 1.426 0.020
PE4 H41 C4 single 1.092 0.020
PE4 H42 C4 single 1.092 0.020
PE4 O3 C5 single 1.426 0.020
PE4 C5 C6 single 1.524 0.020
PE4 H51 C5 single 1.092 0.020
PE4 H52 C5 single 1.092 0.020
PE4 C6 O4 single 1.426 0.020
PE4 H61 C6 single 1.092 0.020
PE4 H62 C6 single 1.092 0.020
PE4 O4 C7 single 1.426 0.020
PE4 C7 C8 single 1.524 0.020
PE4 H71 C7 single 1.092 0.020
PE4 H72 C7 single 1.092 0.020
PE4 C8 O5 single 1.426 0.020
PE4 H81 C8 single 1.092 0.020
PE4 H82 C8 single 1.092 0.020
PE4 O5 C9 single 1.426 0.020
PE4 C9 C10 single 1.524 0.020
PE4 H91 C9 single 1.092 0.020
PE4 H92 C9 single 1.092 0.020
PE4 C10 O6 single 1.426 0.020
PE4 H101 C10 single 1.092 0.020
PE4 H102 C10 single 1.092 0.020
PE4 O6 C11 single 1.426 0.020
PE4 C11 C12 single 1.524 0.020
PE4 H111 C11 single 1.092 0.020
PE4 H112 C11 single 1.092 0.020
PE4 C12 O7 single 1.426 0.020
PE4 H121 C12 single 1.092 0.020
PE4 H122 C12 single 1.092 0.020
PE4 O7 C13 single 1.426 0.020
PE4 C13 C14 single 1.524 0.020
PE4 H131 C13 single 1.092 0.020
PE4 H132 C13 single 1.092 0.020
PE4 C14 O8 single 1.426 0.020
PE4 H141 C14 single 1.092 0.020
PE4 H142 C14 single 1.092 0.020
PE4 O8 C15 single 1.426 0.020
PE4 C15 C16 single 1.513 0.020
PE4 H151 C15 single 1.092 0.020
PE4 H152 C15 single 1.092 0.020
PE4 H161 C16 single 1.059 0.020
PE4 H162 C16 single 1.059 0.020
PE4 H163 C16 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
PE4 H161 C16 H162 109.470 3.000
PE4 H161 C16 H163 109.470 3.000
PE4 H162 C16 H163 109.470 3.000
PE4 H161 C16 C15 109.470 3.000
PE4 H162 C16 C15 109.470 3.000
PE4 H163 C16 C15 109.470 3.000
PE4 C16 C15 H151 109.470 3.000
PE4 C16 C15 H152 109.470 3.000
PE4 C16 C15 O8 109.470 3.000
PE4 H151 C15 H152 107.900 3.000
PE4 H151 C15 O8 109.470 3.000
PE4 H152 C15 O8 109.470 3.000
PE4 C15 O8 C14 111.800 3.000
PE4 O8 C14 H141 109.470 3.000
PE4 O8 C14 H142 109.470 3.000
PE4 O8 C14 C13 109.470 3.000
PE4 H141 C14 H142 107.900 3.000
PE4 H141 C14 C13 109.470 3.000
PE4 H142 C14 C13 109.470 3.000
PE4 C14 C13 H131 109.470 3.000
PE4 C14 C13 H132 109.470 3.000
PE4 C14 C13 O7 109.470 3.000
PE4 H131 C13 H132 107.900 3.000
PE4 H131 C13 O7 109.470 3.000
PE4 H132 C13 O7 109.470 3.000
PE4 C13 O7 C12 111.800 3.000
PE4 O7 C12 H121 109.470 3.000
PE4 O7 C12 H122 109.470 3.000
PE4 O7 C12 C11 109.470 3.000
PE4 H121 C12 H122 107.900 3.000
PE4 H121 C12 C11 109.470 3.000
PE4 H122 C12 C11 109.470 3.000
PE4 C12 C11 H111 109.470 3.000
PE4 C12 C11 H112 109.470 3.000
PE4 C12 C11 O6 109.470 3.000
PE4 H111 C11 H112 107.900 3.000
PE4 H111 C11 O6 109.470 3.000
PE4 H112 C11 O6 109.470 3.000
PE4 C11 O6 C10 111.800 3.000
PE4 O6 C10 H101 109.470 3.000
PE4 O6 C10 H102 109.470 3.000
PE4 O6 C10 C9 109.470 3.000
PE4 H101 C10 H102 107.900 3.000
PE4 H101 C10 C9 109.470 3.000
PE4 H102 C10 C9 109.470 3.000
PE4 C10 C9 H91 109.470 3.000
PE4 C10 C9 H92 109.470 3.000
PE4 C10 C9 O5 109.470 3.000
PE4 H91 C9 H92 107.900 3.000
PE4 H91 C9 O5 109.470 3.000
PE4 H92 C9 O5 109.470 3.000
PE4 C9 O5 C8 111.800 3.000
PE4 O5 C8 H81 109.470 3.000
PE4 O5 C8 H82 109.470 3.000
PE4 O5 C8 C7 109.470 3.000
PE4 H81 C8 H82 107.900 3.000
PE4 H81 C8 C7 109.470 3.000
PE4 H82 C8 C7 109.470 3.000
PE4 C8 C7 H71 109.470 3.000
PE4 C8 C7 H72 109.470 3.000
PE4 C8 C7 O4 109.470 3.000
PE4 H71 C7 H72 107.900 3.000
PE4 H71 C7 O4 109.470 3.000
PE4 H72 C7 O4 109.470 3.000
PE4 C7 O4 C6 111.800 3.000
PE4 O4 C6 H61 109.470 3.000
PE4 O4 C6 H62 109.470 3.000
PE4 O4 C6 C5 109.470 3.000
PE4 H61 C6 H62 107.900 3.000
PE4 H61 C6 C5 109.470 3.000
PE4 H62 C6 C5 109.470 3.000
PE4 C6 C5 H51 109.470 3.000
PE4 C6 C5 H52 109.470 3.000
PE4 C6 C5 O3 109.470 3.000
PE4 H51 C5 H52 107.900 3.000
PE4 H51 C5 O3 109.470 3.000
PE4 H52 C5 O3 109.470 3.000
PE4 C5 O3 C4 111.800 3.000
PE4 O3 C4 H41 109.470 3.000
PE4 O3 C4 H42 109.470 3.000
PE4 O3 C4 C3 109.470 3.000
PE4 H41 C4 H42 107.900 3.000
PE4 H41 C4 C3 109.470 3.000
PE4 H42 C4 C3 109.470 3.000
PE4 C4 C3 H31 109.470 3.000
PE4 C4 C3 H32 109.470 3.000
PE4 C4 C3 O2 109.470 3.000
PE4 H31 C3 H32 107.900 3.000
PE4 H31 C3 O2 109.470 3.000
PE4 H32 C3 O2 109.470 3.000
PE4 C3 O2 C2 111.800 3.000
PE4 O2 C2 H21 109.470 3.000
PE4 O2 C2 H22 109.470 3.000
PE4 O2 C2 C1 109.470 3.000
PE4 H21 C2 H22 107.900 3.000
PE4 H21 C2 C1 109.470 3.000
PE4 H22 C2 C1 109.470 3.000
PE4 C2 C1 H11 109.470 3.000
PE4 C2 C1 H12 109.470 3.000
PE4 C2 C1 O1 109.470 3.000
PE4 H11 C1 H12 107.900 3.000
PE4 H11 C1 O1 109.470 3.000
PE4 H12 C1 O1 109.470 3.000
PE4 C1 O1 HO1 109.470 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
PE4 var_1 H163 C16 C15 O8 59.933 20.000 3
PE4 var_2 C16 C15 O8 C14 179.964 20.000 1
PE4 var_3 C15 O8 C14 C13 179.994 20.000 1
PE4 var_4 O8 C14 C13 O7 60.086 20.000 3
PE4 var_5 C14 C13 O7 C12 -179.983 20.000 1
PE4 var_6 C13 O7 C12 C11 179.974 20.000 1
PE4 var_7 O7 C12 C11 O6 59.998 20.000 3
PE4 var_8 C12 C11 O6 C10 179.945 20.000 1
PE4 var_9 C11 O6 C10 C9 -179.998 20.000 1
PE4 var_10 O6 C10 C9 O5 60.050 20.000 3
PE4 var_11 C10 C9 O5 C8 -179.995 20.000 1
PE4 var_12 C9 O5 C8 C7 179.989 20.000 1
PE4 var_13 O5 C8 C7 O4 59.977 20.000 3
PE4 var_14 C8 C7 O4 C6 179.981 20.000 1
PE4 var_15 C7 O4 C6 C5 179.996 20.000 1
PE4 var_16 O4 C6 C5 O3 60.035 20.000 3
PE4 var_17 C6 C5 O3 C4 -179.993 20.000 1
PE4 var_18 C5 O3 C4 C3 -179.973 20.000 1
PE4 var_19 O3 C4 C3 O2 59.958 20.000 3
PE4 var_20 C4 C3 O2 C2 -179.982 20.000 1
PE4 var_21 C3 O2 C2 C1 -179.987 20.000 1
PE4 var_22 O2 C2 C1 O1 60.034 20.000 3
PE4 var_23 C2 C1 O1 HO1 179.969 20.000 1
# ------------------------------------------------------
|
