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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
AE3 AE3 '2-(2-ETHOXYETHOXY)ETHANOL ' non-polymer 23 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AE3
#
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
AE3 O4 O OH1 0.000 0.000 0.000 0.000
AE3 H4 H H 0.000 0.738 0.621 -0.075
AE3 C6 C CH2 0.000 -0.597 -0.186 -1.285
AE3 H6C1 H H 0.000 0.147 -0.585 -1.977
AE3 H6C2 H H 0.000 -0.962 0.773 -1.658
AE3 C5 C CH2 0.000 -1.764 -1.168 -1.167
AE3 H5C1 H H 0.000 -1.413 -2.096 -0.712
AE3 H5C2 H H 0.000 -2.163 -1.379 -2.162
AE3 O3 O O2 0.000 -2.789 -0.595 -0.354
AE3 C4 C CH2 0.000 -3.846 -1.555 -0.283
AE3 H4C1 H H 0.000 -3.468 -2.478 0.161
AE3 H4C2 H H 0.000 -4.218 -1.761 -1.288
AE3 C3 C CH2 0.000 -4.981 -1.000 0.579
AE3 H3C1 H H 0.000 -4.589 -0.712 1.557
AE3 H3C2 H H 0.000 -5.748 -1.767 0.708
AE3 O2 O O2 0.000 -5.552 0.143 -0.062
AE3 C2 C CH2 0.000 -6.601 0.613 0.787
AE3 H2C1 H H 0.000 -6.187 0.880 1.762
AE3 H2C2 H H 0.000 -7.346 -0.175 0.913
AE3 C1 C CH3 0.000 -7.257 1.842 0.155
AE3 H1C3 H H 0.000 -7.660 1.584 -0.792
AE3 H1C2 H H 0.000 -8.036 2.193 0.783
AE3 H1C1 H H 0.000 -6.535 2.608 0.031
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
AE3 O4 n/a C6 START
AE3 H4 O4 . .
AE3 C6 O4 C5 .
AE3 H6C1 C6 . .
AE3 H6C2 C6 . .
AE3 C5 C6 O3 .
AE3 H5C1 C5 . .
AE3 H5C2 C5 . .
AE3 O3 C5 C4 .
AE3 C4 O3 C3 .
AE3 H4C1 C4 . .
AE3 H4C2 C4 . .
AE3 C3 C4 O2 .
AE3 H3C1 C3 . .
AE3 H3C2 C3 . .
AE3 O2 C3 C2 .
AE3 C2 O2 C1 .
AE3 H2C1 C2 . .
AE3 H2C2 C2 . .
AE3 C1 C2 H1C1 .
AE3 H1C3 C1 . .
AE3 H1C2 C1 . .
AE3 H1C1 C1 . 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
AE3 C1 C2 single 1.513 0.020
AE3 H1C1 C1 single 1.059 0.020
AE3 H1C2 C1 single 1.059 0.020
AE3 H1C3 C1 single 1.059 0.020
AE3 C2 O2 single 1.426 0.020
AE3 H2C1 C2 single 1.092 0.020
AE3 H2C2 C2 single 1.092 0.020
AE3 O2 C3 single 1.426 0.020
AE3 C3 C4 single 1.524 0.020
AE3 H3C1 C3 single 1.092 0.020
AE3 H3C2 C3 single 1.092 0.020
AE3 C4 O3 single 1.426 0.020
AE3 H4C1 C4 single 1.092 0.020
AE3 H4C2 C4 single 1.092 0.020
AE3 O3 C5 single 1.426 0.020
AE3 C5 C6 single 1.524 0.020
AE3 H5C1 C5 single 1.092 0.020
AE3 H5C2 C5 single 1.092 0.020
AE3 C6 O4 single 1.432 0.020
AE3 H6C1 C6 single 1.092 0.020
AE3 H6C2 C6 single 1.092 0.020
AE3 H4 O4 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
AE3 H4 O4 C6 109.470 3.000
AE3 O4 C6 H6C1 109.470 3.000
AE3 O4 C6 H6C2 109.470 3.000
AE3 O4 C6 C5 109.470 3.000
AE3 H6C1 C6 H6C2 107.900 3.000
AE3 H6C1 C6 C5 109.470 3.000
AE3 H6C2 C6 C5 109.470 3.000
AE3 C6 C5 H5C1 109.470 3.000
AE3 C6 C5 H5C2 109.470 3.000
AE3 C6 C5 O3 109.470 3.000
AE3 H5C1 C5 H5C2 107.900 3.000
AE3 H5C1 C5 O3 109.470 3.000
AE3 H5C2 C5 O3 109.470 3.000
AE3 C5 O3 C4 111.800 3.000
AE3 O3 C4 H4C1 109.470 3.000
AE3 O3 C4 H4C2 109.470 3.000
AE3 O3 C4 C3 109.470 3.000
AE3 H4C1 C4 H4C2 107.900 3.000
AE3 H4C1 C4 C3 109.470 3.000
AE3 H4C2 C4 C3 109.470 3.000
AE3 C4 C3 H3C1 109.470 3.000
AE3 C4 C3 H3C2 109.470 3.000
AE3 C4 C3 O2 109.470 3.000
AE3 H3C1 C3 H3C2 107.900 3.000
AE3 H3C1 C3 O2 109.470 3.000
AE3 H3C2 C3 O2 109.470 3.000
AE3 C3 O2 C2 111.800 3.000
AE3 O2 C2 H2C1 109.470 3.000
AE3 O2 C2 H2C2 109.470 3.000
AE3 O2 C2 C1 109.470 3.000
AE3 H2C1 C2 H2C2 107.900 3.000
AE3 H2C1 C2 C1 109.470 3.000
AE3 H2C2 C2 C1 109.470 3.000
AE3 C2 C1 H1C3 109.470 3.000
AE3 C2 C1 H1C2 109.470 3.000
AE3 C2 C1 H1C1 109.470 3.000
AE3 H1C3 C1 H1C2 109.470 3.000
AE3 H1C3 C1 H1C1 109.470 3.000
AE3 H1C2 C1 H1C1 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
AE3 var_1 H4 O4 C6 C5 -179.993 20.000 1
AE3 var_2 O4 C6 C5 O3 65.001 20.000 3
AE3 var_3 C6 C5 O3 C4 179.995 20.000 1
AE3 var_4 C5 O3 C4 C3 179.999 20.000 1
AE3 var_5 O3 C4 C3 O2 65.004 20.000 3
AE3 var_6 C4 C3 O2 C2 179.992 20.000 1
AE3 var_7 C3 O2 C2 C1 -179.986 20.000 1
AE3 var_8 O2 C2 C1 H1C1 -59.976 20.000 3
# ------------------------------------------------------
|
