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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
2PE 2PE 'NONAETHYLENE GLYCOL ' non-polymer 66 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PE
#
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
2PE O28 O OH1 0.000 0.000 0.000 0.000
2PE HO2 H H 0.000 0.605 0.743 -0.128
2PE C27 C CH2 0.000 -0.877 -0.100 -1.125
2PE H271 H H 0.000 -0.290 -0.260 -2.031
2PE H272 H H 0.000 -1.450 0.825 -1.222
2PE C26 C CH2 0.000 -1.834 -1.275 -0.921
2PE H261 H H 0.000 -1.260 -2.198 -0.825
2PE H262 H H 0.000 -2.503 -1.351 -1.782
2PE O25 O O2 0.000 -2.603 -1.064 0.264
2PE C24 C CH2 0.000 -3.473 -2.190 0.398
2PE H241 H H 0.000 -2.877 -3.102 0.478
2PE H242 H H 0.000 -4.120 -2.255 -0.479
2PE C23 C CH2 0.000 -4.329 -2.026 1.655
2PE H231 H H 0.000 -3.680 -1.962 2.531
2PE H232 H H 0.000 -4.992 -2.888 1.758
2PE O22 O O2 0.000 -5.108 -0.833 1.549
2PE C21 C CH2 0.000 -5.881 -0.736 2.748
2PE H211 H H 0.000 -5.211 -0.688 3.609
2PE H212 H H 0.000 -6.524 -1.613 2.837
2PE C20 C CH2 0.000 -6.742 0.527 2.698
2PE H201 H H 0.000 -6.096 1.404 2.611
2PE H202 H H 0.000 -7.332 0.601 3.614
2PE O19 O O2 0.000 -7.616 0.463 1.571
2PE C18 C CH2 0.000 -8.390 1.665 1.580
2PE H181 H H 0.000 -7.723 2.527 1.506
2PE H182 H H 0.000 -8.958 1.725 2.510
2PE C17 C CH2 0.000 -9.353 1.661 0.391
2PE H171 H H 0.000 -8.783 1.604 -0.538
2PE H172 H H 0.000 -9.943 2.580 0.399
2PE O16 O O2 0.000 -10.224 0.533 0.488
2PE C15 C CH2 0.000 -11.094 0.586 -0.643
2PE H151 H H 0.000 -10.502 0.542 -1.559
2PE H152 H H 0.000 -11.662 1.518 -0.622
2PE C14 C CH2 0.000 -12.059 -0.601 -0.601
2PE H141 H H 0.000 -11.490 -1.533 -0.623
2PE H142 H H 0.000 -12.723 -0.561 -1.467
2PE O13 O O2 0.000 -12.834 -0.542 0.599
2PE C12 C CH2 0.000 -13.710 -1.670 0.580
2PE H121 H H 0.000 -13.119 -2.588 0.543
2PE H122 H H 0.000 -14.352 -1.617 -0.302
2PE C11 C CH2 0.000 -14.572 -1.667 1.843
2PE H111 H H 0.000 -13.928 -1.722 2.723
2PE H112 H H 0.000 -15.241 -2.530 1.828
2PE O10 O O2 0.000 -15.345 -0.465 1.890
2PE C9 C CH2 0.000 -16.124 -0.522 3.086
2PE H91 H H 0.000 -15.460 -0.591 3.950
2PE H92 H H 0.000 -16.773 -1.400 3.056
2PE C8 C CH2 0.000 -16.978 0.742 3.197
2PE H81 H H 0.000 -16.328 1.618 3.229
2PE H82 H H 0.000 -17.573 0.698 4.112
2PE O7 O O2 0.000 -17.847 0.831 2.066
2PE C6 C CH2 0.000 -18.615 2.025 2.228
2PE H61 H H 0.000 -17.943 2.886 2.271
2PE H62 H H 0.000 -19.189 1.965 3.155
2PE C5 C CH2 0.000 -19.571 2.182 1.044
2PE H51 H H 0.000 -18.995 2.243 0.118
2PE H52 H H 0.000 -20.156 3.096 1.168
2PE O4 O O2 0.000 -20.448 1.056 0.988
2PE C3 C CH2 0.000 -21.311 1.260 -0.133
2PE H31 H H 0.000 -20.714 1.332 -1.044
2PE H32 H H 0.000 -21.874 2.185 0.006
2PE C2 C CH2 0.000 -22.281 0.084 -0.249
2PE H21 H H 0.000 -21.716 -0.840 -0.389
2PE H22 H H 0.000 -22.939 0.240 -1.106
2PE O1 O OH1 0.000 -23.064 -0.010 0.943
2PE HO1 H H 0.000 -23.677 -0.754 0.868
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
2PE O28 n/a C27 START
2PE HO2 O28 . .
2PE C27 O28 C26 .
2PE H271 C27 . .
2PE H272 C27 . .
2PE C26 C27 O25 .
2PE H261 C26 . .
2PE H262 C26 . .
2PE O25 C26 C24 .
2PE C24 O25 C23 .
2PE H241 C24 . .
2PE H242 C24 . .
2PE C23 C24 O22 .
2PE H231 C23 . .
2PE H232 C23 . .
2PE O22 C23 C21 .
2PE C21 O22 C20 .
2PE H211 C21 . .
2PE H212 C21 . .
2PE C20 C21 O19 .
2PE H201 C20 . .
2PE H202 C20 . .
2PE O19 C20 C18 .
2PE C18 O19 C17 .
2PE H181 C18 . .
2PE H182 C18 . .
2PE C17 C18 O16 .
2PE H171 C17 . .
2PE H172 C17 . .
2PE O16 C17 C15 .
2PE C15 O16 C14 .
2PE H151 C15 . .
2PE H152 C15 . .
2PE C14 C15 O13 .
2PE H141 C14 . .
2PE H142 C14 . .
2PE O13 C14 C12 .
2PE C12 O13 C11 .
2PE H121 C12 . .
2PE H122 C12 . .
2PE C11 C12 O10 .
2PE H111 C11 . .
2PE H112 C11 . .
2PE O10 C11 C9 .
2PE C9 O10 C8 .
2PE H91 C9 . .
2PE H92 C9 . .
2PE C8 C9 O7 .
2PE H81 C8 . .
2PE H82 C8 . .
2PE O7 C8 C6 .
2PE C6 O7 C5 .
2PE H61 C6 . .
2PE H62 C6 . .
2PE C5 C6 O4 .
2PE H51 C5 . .
2PE H52 C5 . .
2PE O4 C5 C3 .
2PE C3 O4 C2 .
2PE H31 C3 . .
2PE H32 C3 . .
2PE C2 C3 O1 .
2PE H21 C2 . .
2PE H22 C2 . .
2PE O1 C2 HO1 .
2PE 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
2PE O1 C2 single 1.432 0.020
2PE HO1 O1 single 0.967 0.020
2PE C2 C3 single 1.524 0.020
2PE H21 C2 single 1.092 0.020
2PE H22 C2 single 1.092 0.020
2PE C3 O4 single 1.426 0.020
2PE H31 C3 single 1.092 0.020
2PE H32 C3 single 1.092 0.020
2PE O4 C5 single 1.426 0.020
2PE C5 C6 single 1.524 0.020
2PE H51 C5 single 1.092 0.020
2PE H52 C5 single 1.092 0.020
2PE C6 O7 single 1.426 0.020
2PE H61 C6 single 1.092 0.020
2PE H62 C6 single 1.092 0.020
2PE O7 C8 single 1.426 0.020
2PE C8 C9 single 1.524 0.020
2PE H81 C8 single 1.092 0.020
2PE H82 C8 single 1.092 0.020
2PE C9 O10 single 1.426 0.020
2PE H91 C9 single 1.092 0.020
2PE H92 C9 single 1.092 0.020
2PE O10 C11 single 1.426 0.020
2PE C11 C12 single 1.524 0.020
2PE H111 C11 single 1.092 0.020
2PE H112 C11 single 1.092 0.020
2PE C12 O13 single 1.426 0.020
2PE H121 C12 single 1.092 0.020
2PE H122 C12 single 1.092 0.020
2PE O13 C14 single 1.426 0.020
2PE C14 C15 single 1.524 0.020
2PE H141 C14 single 1.092 0.020
2PE H142 C14 single 1.092 0.020
2PE C15 O16 single 1.426 0.020
2PE H151 C15 single 1.092 0.020
2PE H152 C15 single 1.092 0.020
2PE O16 C17 single 1.426 0.020
2PE C17 C18 single 1.524 0.020
2PE H171 C17 single 1.092 0.020
2PE H172 C17 single 1.092 0.020
2PE C18 O19 single 1.426 0.020
2PE H181 C18 single 1.092 0.020
2PE H182 C18 single 1.092 0.020
2PE O19 C20 single 1.426 0.020
2PE C20 C21 single 1.524 0.020
2PE H201 C20 single 1.092 0.020
2PE H202 C20 single 1.092 0.020
2PE C21 O22 single 1.426 0.020
2PE H211 C21 single 1.092 0.020
2PE H212 C21 single 1.092 0.020
2PE O22 C23 single 1.426 0.020
2PE C23 C24 single 1.524 0.020
2PE H231 C23 single 1.092 0.020
2PE H232 C23 single 1.092 0.020
2PE C24 O25 single 1.426 0.020
2PE H241 C24 single 1.092 0.020
2PE H242 C24 single 1.092 0.020
2PE O25 C26 single 1.426 0.020
2PE C26 C27 single 1.524 0.020
2PE H261 C26 single 1.092 0.020
2PE H262 C26 single 1.092 0.020
2PE C27 O28 single 1.432 0.020
2PE H271 C27 single 1.092 0.020
2PE H272 C27 single 1.092 0.020
2PE HO2 O28 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
2PE HO2 O28 C27 109.470 3.000
2PE O28 C27 H271 109.470 3.000
2PE O28 C27 H272 109.470 3.000
2PE O28 C27 C26 109.470 3.000
2PE H271 C27 H272 107.900 3.000
2PE H271 C27 C26 109.470 3.000
2PE H272 C27 C26 109.470 3.000
2PE C27 C26 H261 109.470 3.000
2PE C27 C26 H262 109.470 3.000
2PE C27 C26 O25 109.470 3.000
2PE H261 C26 H262 107.900 3.000
2PE H261 C26 O25 109.470 3.000
2PE H262 C26 O25 109.470 3.000
2PE C26 O25 C24 111.800 3.000
2PE O25 C24 H241 109.470 3.000
2PE O25 C24 H242 109.470 3.000
2PE O25 C24 C23 109.470 3.000
2PE H241 C24 H242 107.900 3.000
2PE H241 C24 C23 109.470 3.000
2PE H242 C24 C23 109.470 3.000
2PE C24 C23 H231 109.470 3.000
2PE C24 C23 H232 109.470 3.000
2PE C24 C23 O22 109.470 3.000
2PE H231 C23 H232 107.900 3.000
2PE H231 C23 O22 109.470 3.000
2PE H232 C23 O22 109.470 3.000
2PE C23 O22 C21 111.800 3.000
2PE O22 C21 H211 109.470 3.000
2PE O22 C21 H212 109.470 3.000
2PE O22 C21 C20 109.470 3.000
2PE H211 C21 H212 107.900 3.000
2PE H211 C21 C20 109.470 3.000
2PE H212 C21 C20 109.470 3.000
2PE C21 C20 H201 109.470 3.000
2PE C21 C20 H202 109.470 3.000
2PE C21 C20 O19 109.470 3.000
2PE H201 C20 H202 107.900 3.000
2PE H201 C20 O19 109.470 3.000
2PE H202 C20 O19 109.470 3.000
2PE C20 O19 C18 111.800 3.000
2PE O19 C18 H181 109.470 3.000
2PE O19 C18 H182 109.470 3.000
2PE O19 C18 C17 109.470 3.000
2PE H181 C18 H182 107.900 3.000
2PE H181 C18 C17 109.470 3.000
2PE H182 C18 C17 109.470 3.000
2PE C18 C17 H171 109.470 3.000
2PE C18 C17 H172 109.470 3.000
2PE C18 C17 O16 109.470 3.000
2PE H171 C17 H172 107.900 3.000
2PE H171 C17 O16 109.470 3.000
2PE H172 C17 O16 109.470 3.000
2PE C17 O16 C15 111.800 3.000
2PE O16 C15 H151 109.470 3.000
2PE O16 C15 H152 109.470 3.000
2PE O16 C15 C14 109.470 3.000
2PE H151 C15 H152 107.900 3.000
2PE H151 C15 C14 109.470 3.000
2PE H152 C15 C14 109.470 3.000
2PE C15 C14 H141 109.470 3.000
2PE C15 C14 H142 109.470 3.000
2PE C15 C14 O13 109.470 3.000
2PE H141 C14 H142 107.900 3.000
2PE H141 C14 O13 109.470 3.000
2PE H142 C14 O13 109.470 3.000
2PE C14 O13 C12 111.800 3.000
2PE O13 C12 H121 109.470 3.000
2PE O13 C12 H122 109.470 3.000
2PE O13 C12 C11 109.470 3.000
2PE H121 C12 H122 107.900 3.000
2PE H121 C12 C11 109.470 3.000
2PE H122 C12 C11 109.470 3.000
2PE C12 C11 H111 109.470 3.000
2PE C12 C11 H112 109.470 3.000
2PE C12 C11 O10 109.470 3.000
2PE H111 C11 H112 107.900 3.000
2PE H111 C11 O10 109.470 3.000
2PE H112 C11 O10 109.470 3.000
2PE C11 O10 C9 111.800 3.000
2PE O10 C9 H91 109.470 3.000
2PE O10 C9 H92 109.470 3.000
2PE O10 C9 C8 109.470 3.000
2PE H91 C9 H92 107.900 3.000
2PE H91 C9 C8 109.470 3.000
2PE H92 C9 C8 109.470 3.000
2PE C9 C8 H81 109.470 3.000
2PE C9 C8 H82 109.470 3.000
2PE C9 C8 O7 109.470 3.000
2PE H81 C8 H82 107.900 3.000
2PE H81 C8 O7 109.470 3.000
2PE H82 C8 O7 109.470 3.000
2PE C8 O7 C6 111.800 3.000
2PE O7 C6 H61 109.470 3.000
2PE O7 C6 H62 109.470 3.000
2PE O7 C6 C5 109.470 3.000
2PE H61 C6 H62 107.900 3.000
2PE H61 C6 C5 109.470 3.000
2PE H62 C6 C5 109.470 3.000
2PE C6 C5 H51 109.470 3.000
2PE C6 C5 H52 109.470 3.000
2PE C6 C5 O4 109.470 3.000
2PE H51 C5 H52 107.900 3.000
2PE H51 C5 O4 109.470 3.000
2PE H52 C5 O4 109.470 3.000
2PE C5 O4 C3 111.800 3.000
2PE O4 C3 H31 109.470 3.000
2PE O4 C3 H32 109.470 3.000
2PE O4 C3 C2 109.470 3.000
2PE H31 C3 H32 107.900 3.000
2PE H31 C3 C2 109.470 3.000
2PE H32 C3 C2 109.470 3.000
2PE C3 C2 H21 109.470 3.000
2PE C3 C2 H22 109.470 3.000
2PE C3 C2 O1 109.470 3.000
2PE H21 C2 H22 107.900 3.000
2PE H21 C2 O1 109.470 3.000
2PE H22 C2 O1 109.470 3.000
2PE 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
2PE var_1 HO2 O28 C27 C26 -179.964 20.000 1
2PE var_2 O28 C27 C26 O25 60.014 20.000 3
2PE var_3 C27 C26 O25 C24 179.999 20.000 1
2PE var_4 C26 O25 C24 C23 -179.995 20.000 1
2PE var_5 O25 C24 C23 O22 60.025 20.000 3
2PE var_6 C24 C23 O22 C21 -179.950 20.000 1
2PE var_7 C23 O22 C21 C20 179.992 20.000 1
2PE var_8 O22 C21 C20 O19 59.962 20.000 3
2PE var_9 C21 C20 O19 C18 -179.991 20.000 1
2PE var_10 C20 O19 C18 C17 -179.986 20.000 1
2PE var_11 O19 C18 C17 O16 59.977 20.000 3
2PE var_12 C18 C17 O16 C15 179.997 20.000 1
2PE var_13 C17 O16 C15 C14 179.997 20.000 1
2PE var_14 O16 C15 C14 O13 60.006 20.000 3
2PE var_15 C15 C14 O13 C12 -179.981 20.000 1
2PE var_16 C14 O13 C12 C11 -179.982 20.000 1
2PE var_17 O13 C12 C11 O10 59.991 20.000 3
2PE var_18 C12 C11 O10 C9 -179.983 20.000 1
2PE var_19 C11 O10 C9 C8 -179.989 20.000 1
2PE var_20 O10 C9 C8 O7 59.981 20.000 3
2PE var_21 C9 C8 O7 C6 179.995 20.000 1
2PE var_22 C8 O7 C6 C5 -179.993 20.000 1
2PE var_23 O7 C6 C5 O4 59.986 20.000 3
2PE var_24 C6 C5 O4 C3 -179.990 20.000 1
2PE var_25 C5 O4 C3 C2 -179.957 20.000 1
2PE var_26 O4 C3 C2 O1 60.017 20.000 3
2PE var_27 C3 C2 O1 HO1 -179.995 20.000 1
# ------------------------------------------------------
|
