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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
PE8 PE8 '3,6,9,12,15,18,21-HEPTAOXATRICOSANE-' non-polymer 59 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PE8
#
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
PE8 O25 O OH1 0.000 0.000 0.000 0.000
PE8 H25 H H 0.000 0.670 -0.483 0.503
PE8 C24 C CH2 0.000 -0.671 0.919 0.863
PE8 H241 H H 0.000 0.053 1.623 1.278
PE8 H242 H H 0.000 -1.150 0.370 1.676
PE8 C23 C CH2 0.000 -1.731 1.683 0.067
PE8 H231 H H 0.000 -1.250 2.231 -0.746
PE8 H232 H H 0.000 -2.243 2.388 0.726
PE8 O22 O O2 0.000 -2.678 0.761 -0.474
PE8 C21 C CH2 0.000 -3.635 1.533 -1.202
PE8 H211 H H 0.000 -3.129 2.083 -1.998
PE8 H212 H H 0.000 -4.123 2.238 -0.527
PE8 C20 C CH2 0.000 -4.685 0.600 -1.812
PE8 H201 H H 0.000 -4.196 -0.105 -2.489
PE8 H202 H H 0.000 -5.416 1.189 -2.369
PE8 O19 O O2 0.000 -5.345 -0.120 -0.769
PE8 C18 C CH2 0.000 -6.307 -0.969 -1.399
PE8 H181 H H 0.000 -5.796 -1.653 -2.080
PE8 H182 H H 0.000 -7.017 -0.359 -1.961
PE8 C17 C CH2 0.000 -7.054 -1.772 -0.333
PE8 H171 H H 0.000 -6.343 -2.382 0.228
PE8 H172 H H 0.000 -7.788 -2.421 -0.815
PE8 O16 O O2 0.000 -7.721 -0.876 0.558
PE8 C15 C CH2 0.000 -8.396 -1.683 1.525
PE8 H151 H H 0.000 -7.667 -2.294 2.062
PE8 H152 H H 0.000 -9.113 -2.333 1.019
PE8 C14 C CH2 0.000 -9.135 -0.780 2.515
PE8 H141 H H 0.000 -8.417 -0.131 3.021
PE8 H142 H H 0.000 -9.650 -1.397 3.255
PE8 O13 O O2 0.000 -10.087 0.018 1.812
PE8 C12 C CH2 0.000 -10.740 0.834 2.785
PE8 H121 H H 0.000 -10.001 1.462 3.287
PE8 H122 H H 0.000 -11.234 0.197 3.522
PE8 C11 C CH2 0.000 -11.780 1.719 2.095
PE8 H111 H H 0.000 -11.283 2.357 1.361
PE8 H112 H H 0.000 -12.278 2.343 2.840
PE8 O10 O O2 0.000 -12.746 0.896 1.438
PE8 C9 C CH2 0.000 -13.684 1.776 0.816
PE8 H91 H H 0.000 -13.164 2.413 0.098
PE8 H92 H H 0.000 -14.158 2.399 1.577
PE8 C8 C CH2 0.000 -14.751 0.954 0.091
PE8 H81 H H 0.000 -14.275 0.332 -0.670
PE8 H82 H H 0.000 -15.467 1.627 -0.385
PE8 O7 O O2 0.000 -15.431 0.121 1.033
PE8 C6 C CH2 0.000 -16.410 -0.616 0.299
PE8 H61 H H 0.000 -15.913 -1.219 -0.465
PE8 H62 H H 0.000 -17.104 0.077 -0.180
PE8 C5 C CH2 0.000 -17.179 -1.533 1.254
PE8 H51 H H 0.000 -16.484 -2.227 1.731
PE8 H52 H H 0.000 -17.926 -2.097 0.692
PE8 O4 O O2 0.000 -17.827 -0.744 2.253
PE8 C3 C CH2 0.000 -18.524 -1.652 3.108
PE8 H31 H H 0.000 -17.812 -2.344 3.562
PE8 H32 H H 0.000 -19.254 -2.216 2.522
PE8 C2 C CH2 0.000 -19.246 -0.867 4.205
PE8 H21 H H 0.000 -18.515 -0.304 4.790
PE8 H22 H H 0.000 -19.777 -1.561 4.860
PE8 O1 O OH1 0.000 -20.178 0.037 3.609
PE8 HO1 H H 0.000 -20.633 0.532 4.303
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
PE8 O25 n/a C24 START
PE8 H25 O25 . .
PE8 C24 O25 C23 .
PE8 H241 C24 . .
PE8 H242 C24 . .
PE8 C23 C24 O22 .
PE8 H231 C23 . .
PE8 H232 C23 . .
PE8 O22 C23 C21 .
PE8 C21 O22 C20 .
PE8 H211 C21 . .
PE8 H212 C21 . .
PE8 C20 C21 O19 .
PE8 H201 C20 . .
PE8 H202 C20 . .
PE8 O19 C20 C18 .
PE8 C18 O19 C17 .
PE8 H181 C18 . .
PE8 H182 C18 . .
PE8 C17 C18 O16 .
PE8 H171 C17 . .
PE8 H172 C17 . .
PE8 O16 C17 C15 .
PE8 C15 O16 C14 .
PE8 H151 C15 . .
PE8 H152 C15 . .
PE8 C14 C15 O13 .
PE8 H141 C14 . .
PE8 H142 C14 . .
PE8 O13 C14 C12 .
PE8 C12 O13 C11 .
PE8 H121 C12 . .
PE8 H122 C12 . .
PE8 C11 C12 O10 .
PE8 H111 C11 . .
PE8 H112 C11 . .
PE8 O10 C11 C9 .
PE8 C9 O10 C8 .
PE8 H91 C9 . .
PE8 H92 C9 . .
PE8 C8 C9 O7 .
PE8 H81 C8 . .
PE8 H82 C8 . .
PE8 O7 C8 C6 .
PE8 C6 O7 C5 .
PE8 H61 C6 . .
PE8 H62 C6 . .
PE8 C5 C6 O4 .
PE8 H51 C5 . .
PE8 H52 C5 . .
PE8 O4 C5 C3 .
PE8 C3 O4 C2 .
PE8 H31 C3 . .
PE8 H32 C3 . .
PE8 C2 C3 O1 .
PE8 H21 C2 . .
PE8 H22 C2 . .
PE8 O1 C2 HO1 .
PE8 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
PE8 O1 C2 single 1.432 0.020
PE8 HO1 O1 single 0.967 0.020
PE8 C2 C3 single 1.524 0.020
PE8 H21 C2 single 1.092 0.020
PE8 H22 C2 single 1.092 0.020
PE8 C3 O4 single 1.426 0.020
PE8 H31 C3 single 1.092 0.020
PE8 H32 C3 single 1.092 0.020
PE8 O4 C5 single 1.426 0.020
PE8 C5 C6 single 1.524 0.020
PE8 H51 C5 single 1.092 0.020
PE8 H52 C5 single 1.092 0.020
PE8 C6 O7 single 1.426 0.020
PE8 H61 C6 single 1.092 0.020
PE8 H62 C6 single 1.092 0.020
PE8 O7 C8 single 1.426 0.020
PE8 C8 C9 single 1.524 0.020
PE8 H81 C8 single 1.092 0.020
PE8 H82 C8 single 1.092 0.020
PE8 C9 O10 single 1.426 0.020
PE8 H91 C9 single 1.092 0.020
PE8 H92 C9 single 1.092 0.020
PE8 O10 C11 single 1.426 0.020
PE8 C11 C12 single 1.524 0.020
PE8 H111 C11 single 1.092 0.020
PE8 H112 C11 single 1.092 0.020
PE8 C12 O13 single 1.426 0.020
PE8 H121 C12 single 1.092 0.020
PE8 H122 C12 single 1.092 0.020
PE8 O13 C14 single 1.426 0.020
PE8 C14 C15 single 1.524 0.020
PE8 H141 C14 single 1.092 0.020
PE8 H142 C14 single 1.092 0.020
PE8 C15 O16 single 1.426 0.020
PE8 H151 C15 single 1.092 0.020
PE8 H152 C15 single 1.092 0.020
PE8 O16 C17 single 1.426 0.020
PE8 C17 C18 single 1.524 0.020
PE8 H171 C17 single 1.092 0.020
PE8 H172 C17 single 1.092 0.020
PE8 C18 O19 single 1.426 0.020
PE8 H181 C18 single 1.092 0.020
PE8 H182 C18 single 1.092 0.020
PE8 O19 C20 single 1.426 0.020
PE8 C20 C21 single 1.524 0.020
PE8 H201 C20 single 1.092 0.020
PE8 H202 C20 single 1.092 0.020
PE8 C21 O22 single 1.426 0.020
PE8 H211 C21 single 1.092 0.020
PE8 H212 C21 single 1.092 0.020
PE8 O22 C23 single 1.426 0.020
PE8 C23 C24 single 1.524 0.020
PE8 H231 C23 single 1.092 0.020
PE8 H232 C23 single 1.092 0.020
PE8 C24 O25 single 1.432 0.020
PE8 H241 C24 single 1.092 0.020
PE8 H242 C24 single 1.092 0.020
PE8 H25 O25 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
PE8 H25 O25 C24 109.470 3.000
PE8 O25 C24 H241 109.470 3.000
PE8 O25 C24 H242 109.470 3.000
PE8 O25 C24 C23 109.470 3.000
PE8 H241 C24 H242 107.900 3.000
PE8 H241 C24 C23 109.470 3.000
PE8 H242 C24 C23 109.470 3.000
PE8 C24 C23 H231 109.470 3.000
PE8 C24 C23 H232 109.470 3.000
PE8 C24 C23 O22 109.470 3.000
PE8 H231 C23 H232 107.900 3.000
PE8 H231 C23 O22 109.470 3.000
PE8 H232 C23 O22 109.470 3.000
PE8 C23 O22 C21 111.800 3.000
PE8 O22 C21 H211 109.470 3.000
PE8 O22 C21 H212 109.470 3.000
PE8 O22 C21 C20 109.470 3.000
PE8 H211 C21 H212 107.900 3.000
PE8 H211 C21 C20 109.470 3.000
PE8 H212 C21 C20 109.470 3.000
PE8 C21 C20 H201 109.470 3.000
PE8 C21 C20 H202 109.470 3.000
PE8 C21 C20 O19 109.470 3.000
PE8 H201 C20 H202 107.900 3.000
PE8 H201 C20 O19 109.470 3.000
PE8 H202 C20 O19 109.470 3.000
PE8 C20 O19 C18 111.800 3.000
PE8 O19 C18 H181 109.470 3.000
PE8 O19 C18 H182 109.470 3.000
PE8 O19 C18 C17 109.470 3.000
PE8 H181 C18 H182 107.900 3.000
PE8 H181 C18 C17 109.470 3.000
PE8 H182 C18 C17 109.470 3.000
PE8 C18 C17 H171 109.470 3.000
PE8 C18 C17 H172 109.470 3.000
PE8 C18 C17 O16 109.470 3.000
PE8 H171 C17 H172 107.900 3.000
PE8 H171 C17 O16 109.470 3.000
PE8 H172 C17 O16 109.470 3.000
PE8 C17 O16 C15 111.800 3.000
PE8 O16 C15 H151 109.470 3.000
PE8 O16 C15 H152 109.470 3.000
PE8 O16 C15 C14 109.470 3.000
PE8 H151 C15 H152 107.900 3.000
PE8 H151 C15 C14 109.470 3.000
PE8 H152 C15 C14 109.470 3.000
PE8 C15 C14 H141 109.470 3.000
PE8 C15 C14 H142 109.470 3.000
PE8 C15 C14 O13 109.470 3.000
PE8 H141 C14 H142 107.900 3.000
PE8 H141 C14 O13 109.470 3.000
PE8 H142 C14 O13 109.470 3.000
PE8 C14 O13 C12 111.800 3.000
PE8 O13 C12 H121 109.470 3.000
PE8 O13 C12 H122 109.470 3.000
PE8 O13 C12 C11 109.470 3.000
PE8 H121 C12 H122 107.900 3.000
PE8 H121 C12 C11 109.470 3.000
PE8 H122 C12 C11 109.470 3.000
PE8 C12 C11 H111 109.470 3.000
PE8 C12 C11 H112 109.470 3.000
PE8 C12 C11 O10 109.470 3.000
PE8 H111 C11 H112 107.900 3.000
PE8 H111 C11 O10 109.470 3.000
PE8 H112 C11 O10 109.470 3.000
PE8 C11 O10 C9 111.800 3.000
PE8 O10 C9 H91 109.470 3.000
PE8 O10 C9 H92 109.470 3.000
PE8 O10 C9 C8 109.470 3.000
PE8 H91 C9 H92 107.900 3.000
PE8 H91 C9 C8 109.470 3.000
PE8 H92 C9 C8 109.470 3.000
PE8 C9 C8 H81 109.470 3.000
PE8 C9 C8 H82 109.470 3.000
PE8 C9 C8 O7 109.470 3.000
PE8 H81 C8 H82 107.900 3.000
PE8 H81 C8 O7 109.470 3.000
PE8 H82 C8 O7 109.470 3.000
PE8 C8 O7 C6 111.800 3.000
PE8 O7 C6 H61 109.470 3.000
PE8 O7 C6 H62 109.470 3.000
PE8 O7 C6 C5 109.470 3.000
PE8 H61 C6 H62 107.900 3.000
PE8 H61 C6 C5 109.470 3.000
PE8 H62 C6 C5 109.470 3.000
PE8 C6 C5 H51 109.470 3.000
PE8 C6 C5 H52 109.470 3.000
PE8 C6 C5 O4 109.470 3.000
PE8 H51 C5 H52 107.900 3.000
PE8 H51 C5 O4 109.470 3.000
PE8 H52 C5 O4 109.470 3.000
PE8 C5 O4 C3 111.800 3.000
PE8 O4 C3 H31 109.470 3.000
PE8 O4 C3 H32 109.470 3.000
PE8 O4 C3 C2 109.470 3.000
PE8 H31 C3 H32 107.900 3.000
PE8 H31 C3 C2 109.470 3.000
PE8 H32 C3 C2 109.470 3.000
PE8 C3 C2 H21 109.470 3.000
PE8 C3 C2 H22 109.470 3.000
PE8 C3 C2 O1 109.470 3.000
PE8 H21 C2 H22 107.900 3.000
PE8 H21 C2 O1 109.470 3.000
PE8 H22 C2 O1 109.470 3.000
PE8 C2 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
PE8 var_1 H25 O25 C24 C23 179.985 20.000 1
PE8 var_2 O25 C24 C23 O22 60.067 20.000 3
PE8 var_3 C24 C23 O22 C21 -179.986 20.000 1
PE8 var_4 C23 O22 C21 C20 179.966 20.000 1
PE8 var_5 O22 C21 C20 O19 59.972 20.000 3
PE8 var_6 C21 C20 O19 C18 -179.987 20.000 1
PE8 var_7 C20 O19 C18 C17 -179.995 20.000 1
PE8 var_8 O19 C18 C17 O16 59.994 20.000 3
PE8 var_9 C18 C17 O16 C15 -179.991 20.000 1
PE8 var_10 C17 O16 C15 C14 -179.987 20.000 1
PE8 var_11 O16 C15 C14 O13 60.009 20.000 3
PE8 var_12 C15 C14 O13 C12 -179.980 20.000 1
PE8 var_13 C14 O13 C12 C11 179.993 20.000 1
PE8 var_14 O13 C12 C11 O10 59.952 20.000 3
PE8 var_15 C12 C11 O10 C9 179.985 20.000 1
PE8 var_16 C11 O10 C9 C8 -179.990 20.000 1
PE8 var_17 O10 C9 C8 O7 60.047 20.000 3
PE8 var_18 C9 C8 O7 C6 179.979 20.000 1
PE8 var_19 C8 O7 C6 C5 -179.990 20.000 1
PE8 var_20 O7 C6 C5 O4 59.974 20.000 3
PE8 var_21 C6 C5 O4 C3 -179.999 20.000 1
PE8 var_22 C5 O4 C3 C2 -179.952 20.000 1
PE8 var_23 O4 C3 C2 O1 60.035 20.000 3
PE8 var_24 C3 C2 O1 HO1 179.979 20.000 1
# ------------------------------------------------------
|
