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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
DHD DHD '2,4-DIOXO-PENTANEDIOIC ACID ' non-polymer 13 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHD
#
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
DHD O2 O O 0.000 0.000 0.000 0.000
DHD C2 C C 0.000 -0.370 0.000 -1.150
DHD C1 C C 0.000 0.630 0.000 -2.254
DHD O12 O OC -0.500 1.854 0.000 -1.992
DHD O11 O OC -0.500 0.246 0.000 -3.444
DHD C3 C CH2 0.000 -1.843 0.000 -1.466
DHD H31 H H 0.000 -2.090 -0.891 -2.047
DHD H32 H H 0.000 -2.090 0.891 -2.047
DHD C4 C C 0.000 -2.633 0.000 -0.184
DHD O4 O O 0.000 -2.058 0.000 0.879
DHD C5 C C 0.000 -4.122 0.000 -0.224
DHD O51 O OC -0.500 -4.779 0.000 0.841
DHD O52 O OC -0.500 -4.717 0.000 -1.324
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
DHD O2 n/a C2 START
DHD C2 O2 C3 .
DHD C1 C2 O11 .
DHD O12 C1 . .
DHD O11 C1 . .
DHD C3 C2 C4 .
DHD H31 C3 . .
DHD H32 C3 . .
DHD C4 C3 C5 .
DHD O4 C4 . .
DHD C5 C4 O52 .
DHD O51 C5 . .
DHD O52 C5 . 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
DHD C1 C2 single 1.460 0.020
DHD O11 C1 deloc 1.250 0.020
DHD O12 C1 deloc 1.250 0.020
DHD C3 C2 single 1.510 0.020
DHD C2 O2 double 1.220 0.020
DHD C4 C3 single 1.510 0.020
DHD H31 C3 single 1.092 0.020
DHD H32 C3 single 1.092 0.020
DHD C5 C4 single 1.460 0.020
DHD O4 C4 double 1.220 0.020
DHD O51 C5 deloc 1.250 0.020
DHD O52 C5 deloc 1.250 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
DHD O2 C2 C1 120.500 3.000
DHD O2 C2 C3 120.500 3.000
DHD C1 C2 C3 120.000 3.000
DHD C2 C1 O12 120.000 3.000
DHD C2 C1 O11 120.000 3.000
DHD O12 C1 O11 123.000 3.000
DHD C2 C3 H31 109.470 3.000
DHD C2 C3 H32 109.470 3.000
DHD C2 C3 C4 109.470 3.000
DHD H31 C3 H32 107.900 3.000
DHD H31 C3 C4 109.470 3.000
DHD H32 C3 C4 109.470 3.000
DHD C3 C4 O4 120.500 3.000
DHD C3 C4 C5 120.000 3.000
DHD O4 C4 C5 120.500 3.000
DHD C4 C5 O51 120.000 3.000
DHD C4 C5 O52 120.000 3.000
DHD O51 C5 O52 123.000 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
DHD var_1 O2 C2 C1 O11 180.000 20.000 1
DHD var_2 O2 C2 C3 C4 0.000 20.000 3
DHD var_3 C2 C3 C4 C5 180.000 20.000 3
DHD var_4 C3 C4 C5 O52 0.000 20.000 1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
DHD plan-1 C1 0.020
DHD plan-1 C2 0.020
DHD plan-1 O11 0.020
DHD plan-1 O12 0.020
DHD plan-2 C2 0.020
DHD plan-2 C1 0.020
DHD plan-2 C3 0.020
DHD plan-2 O2 0.020
DHD plan-3 C4 0.020
DHD plan-3 C3 0.020
DHD plan-3 C5 0.020
DHD plan-3 O4 0.020
DHD plan-4 C5 0.020
DHD plan-4 C4 0.020
DHD plan-4 O51 0.020
DHD plan-4 O52 0.020
# ------------------------------------------------------
|
