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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
DIO DIO '1,4-DIETHYLENE DIOXIDE ' non-polymer 14 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIO
#
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
DIO "H2'2" H H 0.000 0.001 0.002 -0.002
DIO "C2'" C CH2 0.000 -1.035 -0.315 0.128
DIO "H2'1" H H 0.000 -1.086 -1.406 0.103
DIO "O1'" O O2 0.000 -1.830 0.220 -0.929
DIO "C1'" C CH2 0.000 -3.163 -0.248 -0.727
DIO "H1'2" H H 0.000 -3.167 -1.340 -0.734
DIO "H1'1" H H 0.000 -3.802 0.122 -1.531
DIO C2 C CH2 0.000 -1.559 0.189 1.472
DIO H21 H H 0.000 -1.551 1.281 1.476
DIO H22 H H 0.000 -0.916 -0.181 2.273
DIO O1 O O2 0.000 -2.892 -0.279 1.675
DIO C1 C CH2 0.000 -3.687 0.257 0.617
DIO H12 H H 0.000 -3.635 1.347 0.643
DIO H11 H H 0.000 -4.723 -0.061 0.747
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
DIO "H2'2" n/a "C2'" START
DIO "C2'" "H2'2" C2 .
DIO "H2'1" "C2'" . .
DIO "O1'" "C2'" "C1'" .
DIO "C1'" "O1'" "H1'1" .
DIO "H1'2" "C1'" . .
DIO "H1'1" "C1'" . .
DIO C2 "C2'" O1 .
DIO H21 C2 . .
DIO H22 C2 . .
DIO O1 C2 C1 .
DIO C1 O1 H11 .
DIO H12 C1 . .
DIO H11 C1 . END
DIO C1 "C1'" . ADD
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
DIO C1 "C1'" single 1.524 0.020
DIO C1 O1 single 1.426 0.020
DIO H11 C1 single 1.092 0.020
DIO H12 C1 single 1.092 0.020
DIO C2 "C2'" single 1.524 0.020
DIO O1 C2 single 1.426 0.020
DIO H21 C2 single 1.092 0.020
DIO H22 C2 single 1.092 0.020
DIO "C1'" "O1'" single 1.426 0.020
DIO "H1'1" "C1'" single 1.092 0.020
DIO "H1'2" "C1'" single 1.092 0.020
DIO "O1'" "C2'" single 1.426 0.020
DIO "H2'1" "C2'" single 1.092 0.020
DIO "C2'" "H2'2" 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
DIO "H2'2" "C2'" "H2'1" 107.900 3.000
DIO "H2'2" "C2'" "O1'" 109.470 3.000
DIO "H2'2" "C2'" C2 109.470 3.000
DIO "H2'1" "C2'" "O1'" 109.470 3.000
DIO "H2'1" "C2'" C2 109.470 3.000
DIO "O1'" "C2'" C2 109.470 3.000
DIO "C2'" "O1'" "C1'" 111.800 3.000
DIO "O1'" "C1'" "H1'2" 109.470 3.000
DIO "O1'" "C1'" "H1'1" 109.470 3.000
DIO "O1'" "C1'" C1 109.470 3.000
DIO "H1'2" "C1'" "H1'1" 107.900 3.000
DIO "H1'2" "C1'" C1 109.470 3.000
DIO "H1'1" "C1'" C1 109.470 3.000
DIO "C2'" C2 H21 109.470 3.000
DIO "C2'" C2 H22 109.470 3.000
DIO "C2'" C2 O1 109.470 3.000
DIO H21 C2 H22 107.900 3.000
DIO H21 C2 O1 109.470 3.000
DIO H22 C2 O1 109.470 3.000
DIO C2 O1 C1 111.800 3.000
DIO O1 C1 H12 109.470 3.000
DIO O1 C1 H11 109.470 3.000
DIO O1 C1 "C1'" 109.470 3.000
DIO H12 C1 H11 107.900 3.000
DIO H12 C1 "C1'" 109.470 3.000
DIO H11 C1 "C1'" 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
DIO var_1 "H2'2" "C2'" "O1'" "C1'" 180.000 20.000 1
DIO var_2 "C2'" "O1'" "C1'" C1 60.000 20.000 1
DIO var_3 "H2'2" "C2'" C2 O1 180.000 20.000 3
DIO var_4 "C2'" C2 O1 C1 -60.000 20.000 1
DIO var_5 C2 O1 C1 "C1'" 60.000 20.000 1
DIO var_6 O1 C1 "C1'" "O1'" -60.000 20.000 3
# ------------------------------------------------------
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