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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
OXD OXD 'OXALIC ACID ' non-polymer 6 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OXD
#
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
OXD O6 O OC -0.500 0.000 0.000 0.000
OXD C2 C C 0.000 -0.694 0.000 1.041
OXD O4 O OC -0.500 -0.140 0.000 2.162
OXD C1 C C 0.000 -2.185 0.000 0.944
OXD O3 O OC -0.500 -2.739 0.000 -0.177
OXD O5 O OC -0.500 -2.879 0.000 1.985
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
OXD O6 n/a C2 START
OXD C2 O6 C1 .
OXD O4 C2 . .
OXD C1 C2 O5 .
OXD O3 C1 . .
OXD O5 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
OXD C1 C2 single 1.460 0.020
OXD O3 C1 deloc 1.250 0.020
OXD O5 C1 deloc 1.250 0.020
OXD O4 C2 deloc 1.250 0.020
OXD C2 O6 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
OXD O6 C2 O4 123.000 3.000
OXD O6 C2 C1 120.000 3.000
OXD O4 C2 C1 120.000 3.000
OXD C2 C1 O3 120.000 3.000
OXD C2 C1 O5 120.000 3.000
OXD O3 C1 O5 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
OXD var_1 O6 C2 C1 O5 180.000 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
OXD plan-1 C1 0.020
OXD plan-1 C2 0.020
OXD plan-1 O3 0.020
OXD plan-1 O5 0.020
OXD plan-2 C2 0.020
OXD plan-2 C1 0.020
OXD plan-2 O4 0.020
OXD plan-2 O6 0.020
# ------------------------------------------------------
|
