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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
TOE TOE '2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHO' non-polymer 26 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TOE
#
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
TOE "CK'" C CH3 0.000 0.000 0.000 0.000
TOE "HK'1" H H 0.000 0.642 0.479 0.693
TOE "HK'2" H H 0.000 -0.258 -0.960 0.365
TOE "HK'3" H H 0.000 0.497 -0.098 -0.930
TOE "OI'" O O2 0.000 -1.185 0.780 -0.171
TOE "CH'" C CH2 0.000 -1.806 0.875 1.112
TOE "HH'1" H H 0.000 -1.121 1.358 1.813
TOE "HH'2" H H 0.000 -2.049 -0.126 1.474
TOE "CG'" C CH2 0.000 -3.087 1.703 0.998
TOE "HG'1" H H 0.000 -2.855 2.673 0.554
TOE "HG'2" H H 0.000 -3.513 1.852 1.993
TOE "OF'" O O2 0.000 -4.029 1.013 0.173
TOE "CE'" C CH2 0.000 -5.197 1.832 0.107
TOE "HE'1" H H 0.000 -4.938 2.801 -0.325
TOE "HE'2" H H 0.000 -5.596 1.979 1.113
TOE "CD'" C CH2 0.000 -6.251 1.148 -0.767
TOE "HD'1" H H 0.000 -5.822 0.923 -1.745
TOE "HD'2" H H 0.000 -7.108 1.813 -0.891
TOE "OC'" O O2 0.000 -6.674 -0.065 -0.140
TOE "CB'" C CH2 0.000 -7.652 -0.655 -0.999
TOE "HB'1" H H 0.000 -7.205 -0.857 -1.974
TOE "HB'2" H H 0.000 -8.491 0.034 -1.120
TOE "CA'" C CH2 0.000 -8.149 -1.964 -0.383
TOE "HA'2" H H 0.000 -7.297 -2.616 -0.180
TOE "HA'1" H H 0.000 -8.828 -2.459 -1.080
TOE "O2'" O O -1.000 -8.838 -1.684 0.838
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
TOE "CK'" n/a "OI'" START
TOE "HK'1" "CK'" . .
TOE "HK'2" "CK'" . .
TOE "HK'3" "CK'" . .
TOE "OI'" "CK'" "CH'" .
TOE "CH'" "OI'" "CG'" .
TOE "HH'1" "CH'" . .
TOE "HH'2" "CH'" . .
TOE "CG'" "CH'" "OF'" .
TOE "HG'1" "CG'" . .
TOE "HG'2" "CG'" . .
TOE "OF'" "CG'" "CE'" .
TOE "CE'" "OF'" "CD'" .
TOE "HE'1" "CE'" . .
TOE "HE'2" "CE'" . .
TOE "CD'" "CE'" "OC'" .
TOE "HD'1" "CD'" . .
TOE "HD'2" "CD'" . .
TOE "OC'" "CD'" "CB'" .
TOE "CB'" "OC'" "CA'" .
TOE "HB'1" "CB'" . .
TOE "HB'2" "CB'" . .
TOE "CA'" "CB'" "O2'" .
TOE "HA'2" "CA'" . .
TOE "HA'1" "CA'" . .
TOE "O2'" "CA'" . 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
TOE "O2'" "CA'" single 1.420 0.020
TOE "CA'" "CB'" single 1.524 0.020
TOE "HA'1" "CA'" single 1.092 0.020
TOE "HA'2" "CA'" single 1.092 0.020
TOE "CB'" "OC'" single 1.426 0.020
TOE "HB'1" "CB'" single 1.092 0.020
TOE "HB'2" "CB'" single 1.092 0.020
TOE "OC'" "CD'" single 1.426 0.020
TOE "CD'" "CE'" single 1.524 0.020
TOE "HD'1" "CD'" single 1.092 0.020
TOE "HD'2" "CD'" single 1.092 0.020
TOE "CE'" "OF'" single 1.426 0.020
TOE "HE'1" "CE'" single 1.092 0.020
TOE "HE'2" "CE'" single 1.092 0.020
TOE "OF'" "CG'" single 1.426 0.020
TOE "CG'" "CH'" single 1.524 0.020
TOE "HG'1" "CG'" single 1.092 0.020
TOE "HG'2" "CG'" single 1.092 0.020
TOE "CH'" "OI'" single 1.426 0.020
TOE "HH'1" "CH'" single 1.092 0.020
TOE "HH'2" "CH'" single 1.092 0.020
TOE "OI'" "CK'" single 1.426 0.020
TOE "HK'1" "CK'" single 1.059 0.020
TOE "HK'2" "CK'" single 1.059 0.020
TOE "HK'3" "CK'" 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
TOE "HK'1" "CK'" "HK'2" 109.470 3.000
TOE "HK'1" "CK'" "HK'3" 109.470 3.000
TOE "HK'2" "CK'" "HK'3" 109.470 3.000
TOE "HK'1" "CK'" "OI'" 109.470 3.000
TOE "HK'2" "CK'" "OI'" 109.470 3.000
TOE "HK'3" "CK'" "OI'" 109.470 3.000
TOE "CK'" "OI'" "CH'" 111.800 3.000
TOE "OI'" "CH'" "HH'1" 109.470 3.000
TOE "OI'" "CH'" "HH'2" 109.470 3.000
TOE "OI'" "CH'" "CG'" 109.470 3.000
TOE "HH'1" "CH'" "HH'2" 107.900 3.000
TOE "HH'1" "CH'" "CG'" 109.470 3.000
TOE "HH'2" "CH'" "CG'" 109.470 3.000
TOE "CH'" "CG'" "HG'1" 109.470 3.000
TOE "CH'" "CG'" "HG'2" 109.470 3.000
TOE "CH'" "CG'" "OF'" 109.470 3.000
TOE "HG'1" "CG'" "HG'2" 107.900 3.000
TOE "HG'1" "CG'" "OF'" 109.470 3.000
TOE "HG'2" "CG'" "OF'" 109.470 3.000
TOE "CG'" "OF'" "CE'" 111.800 3.000
TOE "OF'" "CE'" "HE'1" 109.470 3.000
TOE "OF'" "CE'" "HE'2" 109.470 3.000
TOE "OF'" "CE'" "CD'" 109.470 3.000
TOE "HE'1" "CE'" "HE'2" 107.900 3.000
TOE "HE'1" "CE'" "CD'" 109.470 3.000
TOE "HE'2" "CE'" "CD'" 109.470 3.000
TOE "CE'" "CD'" "HD'1" 109.470 3.000
TOE "CE'" "CD'" "HD'2" 109.470 3.000
TOE "CE'" "CD'" "OC'" 109.470 3.000
TOE "HD'1" "CD'" "HD'2" 107.900 3.000
TOE "HD'1" "CD'" "OC'" 109.470 3.000
TOE "HD'2" "CD'" "OC'" 109.470 3.000
TOE "CD'" "OC'" "CB'" 111.800 3.000
TOE "OC'" "CB'" "HB'1" 109.470 3.000
TOE "OC'" "CB'" "HB'2" 109.470 3.000
TOE "OC'" "CB'" "CA'" 109.470 3.000
TOE "HB'1" "CB'" "HB'2" 107.900 3.000
TOE "HB'1" "CB'" "CA'" 109.470 3.000
TOE "HB'2" "CB'" "CA'" 109.470 3.000
TOE "CB'" "CA'" "HA'2" 109.470 3.000
TOE "CB'" "CA'" "HA'1" 109.470 3.000
TOE "CB'" "CA'" "O2'" 109.470 3.000
TOE "HA'2" "CA'" "HA'1" 107.900 3.000
TOE "HA'2" "CA'" "O2'" 109.470 3.000
TOE "HA'1" "CA'" "O2'" 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
TOE var_1 "HK'3" "CK'" "OI'" "CH'" -179.995 20.000 1
TOE var_2 "CK'" "OI'" "CH'" "CG'" 179.992 20.000 1
TOE var_3 "OI'" "CH'" "CG'" "OF'" 65.008 20.000 3
TOE var_4 "CH'" "CG'" "OF'" "CE'" 179.967 20.000 1
TOE var_5 "CG'" "OF'" "CE'" "CD'" 179.975 20.000 1
TOE var_6 "OF'" "CE'" "CD'" "OC'" 64.994 20.000 3
TOE var_7 "CE'" "CD'" "OC'" "CB'" 179.993 20.000 1
TOE var_8 "CD'" "OC'" "CB'" "CA'" -179.993 20.000 1
TOE var_9 "OC'" "CB'" "CA'" "O2'" 65.049 20.000 3
# ------------------------------------------------------
|
