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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
P03 P03 '2-[3-[3-(2-hydroxyethoxy)propoxy]pro' non-polymer 37 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P03
#
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
P03 O5 O OH1 0.000 0.000 0.000 0.000
P03 HO5 H H 0.000 0.796 -0.537 0.111
P03 C10 C CH2 0.000 -0.267 0.710 1.211
P03 H10 H H 0.000 0.580 1.357 1.447
P03 H10A H H 0.000 -0.416 -0.003 2.025
P03 C9 C CH2 0.000 -1.528 1.559 1.037
P03 H9 H H 0.000 -1.410 2.210 0.168
P03 H9A H H 0.000 -1.681 2.169 1.930
P03 O4 O O2 0.000 -2.655 0.704 0.844
P03 C8 C CH2 0.000 -3.891 1.400 0.670
P03 H8 H H 0.000 -3.822 2.048 -0.207
P03 H8A H H 0.000 -4.093 2.008 1.555
P03 C7 C CH2 0.000 -5.023 0.391 0.473
P03 H7 H H 0.000 -5.089 -0.257 1.350
P03 H7A H H 0.000 -4.818 -0.216 -0.412
P03 C6 C CH2 0.000 -6.346 1.137 0.287
P03 H6 H H 0.000 -6.277 1.785 -0.589
P03 H6A H H 0.000 -6.548 1.744 1.172
P03 O3 O O2 0.000 -7.403 0.194 0.103
P03 C5 C CH2 0.000 -8.689 0.790 -0.081
P03 H5 H H 0.000 -8.669 1.431 -0.965
P03 H5A H H 0.000 -8.940 1.390 0.797
P03 C4 C CH2 0.000 -9.739 -0.307 -0.268
P03 H4 H H 0.000 -9.756 -0.947 0.617
P03 H4A H H 0.000 -9.485 -0.907 -1.145
P03 C3 C CH2 0.000 -11.114 0.331 -0.465
P03 H3 H H 0.000 -11.094 0.971 -1.349
P03 H3A H H 0.000 -11.365 0.932 0.412
P03 O2 O O2 0.000 -12.095 -0.693 -0.639
P03 C2 C CH2 0.000 -13.422 -0.201 -0.832
P03 H2 H H 0.000 -13.450 0.428 -1.724
P03 H2A H H 0.000 -13.721 0.388 0.037
P03 C1 C CH2 0.000 -14.383 -1.380 -1.006
P03 H1 H H 0.000 -14.033 -2.016 -1.821
P03 H1A H H 0.000 -15.380 -1.003 -1.242
P03 O1 O OH1 0.000 -14.432 -2.137 0.204
P03 HO1 H H 0.000 -15.039 -2.881 0.093
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
P03 O5 n/a C10 START
P03 HO5 O5 . .
P03 C10 O5 C9 .
P03 H10 C10 . .
P03 H10A C10 . .
P03 C9 C10 O4 .
P03 H9 C9 . .
P03 H9A C9 . .
P03 O4 C9 C8 .
P03 C8 O4 C7 .
P03 H8 C8 . .
P03 H8A C8 . .
P03 C7 C8 C6 .
P03 H7 C7 . .
P03 H7A C7 . .
P03 C6 C7 O3 .
P03 H6 C6 . .
P03 H6A C6 . .
P03 O3 C6 C5 .
P03 C5 O3 C4 .
P03 H5 C5 . .
P03 H5A C5 . .
P03 C4 C5 C3 .
P03 H4 C4 . .
P03 H4A C4 . .
P03 C3 C4 O2 .
P03 H3 C3 . .
P03 H3A C3 . .
P03 O2 C3 C2 .
P03 C2 O2 C1 .
P03 H2 C2 . .
P03 H2A C2 . .
P03 C1 C2 O1 .
P03 H1 C1 . .
P03 H1A C1 . .
P03 O1 C1 HO1 .
P03 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
P03 O1 C1 single 1.432 0.020
P03 C1 C2 single 1.524 0.020
P03 C2 O2 single 1.426 0.020
P03 O2 C3 single 1.426 0.020
P03 C3 C4 single 1.524 0.020
P03 C5 O3 single 1.426 0.020
P03 O3 C6 single 1.426 0.020
P03 C4 C5 single 1.524 0.020
P03 C8 O4 single 1.426 0.020
P03 O4 C9 single 1.426 0.020
P03 C10 O5 single 1.432 0.020
P03 C6 C7 single 1.524 0.020
P03 C7 C8 single 1.524 0.020
P03 C9 C10 single 1.524 0.020
P03 H1 C1 single 1.092 0.020
P03 H1A C1 single 1.092 0.020
P03 HO1 O1 single 0.967 0.020
P03 H2 C2 single 1.092 0.020
P03 H2A C2 single 1.092 0.020
P03 H3 C3 single 1.092 0.020
P03 H3A C3 single 1.092 0.020
P03 H4 C4 single 1.092 0.020
P03 H4A C4 single 1.092 0.020
P03 H5 C5 single 1.092 0.020
P03 H5A C5 single 1.092 0.020
P03 HO5 O5 single 0.967 0.020
P03 H6 C6 single 1.092 0.020
P03 H6A C6 single 1.092 0.020
P03 H7 C7 single 1.092 0.020
P03 H7A C7 single 1.092 0.020
P03 H8 C8 single 1.092 0.020
P03 H8A C8 single 1.092 0.020
P03 H9 C9 single 1.092 0.020
P03 H9A C9 single 1.092 0.020
P03 H10 C10 single 1.092 0.020
P03 H10A C10 single 1.092 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
P03 HO5 O5 C10 109.470 3.000
P03 O5 C10 H10 109.470 3.000
P03 O5 C10 H10A 109.470 3.000
P03 O5 C10 C9 109.470 3.000
P03 H10 C10 H10A 107.900 3.000
P03 H10 C10 C9 109.470 3.000
P03 H10A C10 C9 109.470 3.000
P03 C10 C9 H9 109.470 3.000
P03 C10 C9 H9A 109.470 3.000
P03 C10 C9 O4 109.470 3.000
P03 H9 C9 H9A 107.900 3.000
P03 H9 C9 O4 109.470 3.000
P03 H9A C9 O4 109.470 3.000
P03 C9 O4 C8 111.800 3.000
P03 O4 C8 H8 109.470 3.000
P03 O4 C8 H8A 109.470 3.000
P03 O4 C8 C7 109.470 3.000
P03 H8 C8 H8A 107.900 3.000
P03 H8 C8 C7 109.470 3.000
P03 H8A C8 C7 109.470 3.000
P03 C8 C7 H7 109.470 3.000
P03 C8 C7 H7A 109.470 3.000
P03 C8 C7 C6 111.000 3.000
P03 H7 C7 H7A 107.900 3.000
P03 H7 C7 C6 109.470 3.000
P03 H7A C7 C6 109.470 3.000
P03 C7 C6 H6 109.470 3.000
P03 C7 C6 H6A 109.470 3.000
P03 C7 C6 O3 109.470 3.000
P03 H6 C6 H6A 107.900 3.000
P03 H6 C6 O3 109.470 3.000
P03 H6A C6 O3 109.470 3.000
P03 C6 O3 C5 111.800 3.000
P03 O3 C5 H5 109.470 3.000
P03 O3 C5 H5A 109.470 3.000
P03 O3 C5 C4 109.470 3.000
P03 H5 C5 H5A 107.900 3.000
P03 H5 C5 C4 109.470 3.000
P03 H5A C5 C4 109.470 3.000
P03 C5 C4 H4 109.470 3.000
P03 C5 C4 H4A 109.470 3.000
P03 C5 C4 C3 111.000 3.000
P03 H4 C4 H4A 107.900 3.000
P03 H4 C4 C3 109.470 3.000
P03 H4A C4 C3 109.470 3.000
P03 C4 C3 H3 109.470 3.000
P03 C4 C3 H3A 109.470 3.000
P03 C4 C3 O2 109.470 3.000
P03 H3 C3 H3A 107.900 3.000
P03 H3 C3 O2 109.470 3.000
P03 H3A C3 O2 109.470 3.000
P03 C3 O2 C2 111.800 3.000
P03 O2 C2 H2 109.470 3.000
P03 O2 C2 H2A 109.470 3.000
P03 O2 C2 C1 109.470 3.000
P03 H2 C2 H2A 107.900 3.000
P03 H2 C2 C1 109.470 3.000
P03 H2A C2 C1 109.470 3.000
P03 C2 C1 H1 109.470 3.000
P03 C2 C1 H1A 109.470 3.000
P03 C2 C1 O1 109.470 3.000
P03 H1 C1 H1A 107.900 3.000
P03 H1 C1 O1 109.470 3.000
P03 H1A C1 O1 109.470 3.000
P03 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
P03 var_1 HO5 O5 C10 C9 -179.968 20.000 1
P03 var_2 O5 C10 C9 O4 64.994 20.000 3
P03 var_3 C10 C9 O4 C8 -179.997 20.000 1
P03 var_4 C9 O4 C8 C7 -179.982 20.000 1
P03 var_5 O4 C8 C7 C6 179.996 20.000 3
P03 var_6 C8 C7 C6 O3 179.986 20.000 3
P03 var_7 C7 C6 O3 C5 179.987 20.000 1
P03 var_8 C6 O3 C5 C4 179.995 20.000 1
P03 var_9 O3 C5 C4 C3 -179.971 20.000 3
P03 var_10 C5 C4 C3 O2 -179.964 20.000 3
P03 var_11 C4 C3 O2 C2 -179.982 20.000 1
P03 var_12 C3 O2 C2 C1 -179.997 20.000 1
P03 var_13 O2 C2 C1 O1 64.949 20.000 3
P03 var_14 C2 C1 O1 HO1 -179.971 20.000 1
# ------------------------------------------------------
|
