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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
MAK MAK 'ALPHA-KETOMALONIC ACID ' non-polymer 8 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAK
#
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
MAK O5 O OC -0.500 0.000 0.000 0.000
MAK C3 C C 0.000 -0.907 0.000 0.861
MAK O4 O OC -0.500 -0.614 0.000 2.077
MAK C2 C C 0.000 -2.337 0.000 0.439
MAK O3 O O 0.000 -2.620 0.000 -0.735
MAK C1 C C 0.000 -3.418 0.000 1.466
MAK O1 O OC -0.500 -3.124 0.000 2.682
MAK O2 O OC -0.500 -4.618 0.000 1.113
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
MAK O5 n/a C3 START
MAK C3 O5 C2 .
MAK O4 C3 . .
MAK C2 C3 C1 .
MAK O3 C2 . .
MAK C1 C2 O2 .
MAK O1 C1 . .
MAK O2 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
MAK O1 C1 deloc 1.250 0.020
MAK O2 C1 deloc 1.250 0.020
MAK C1 C2 single 1.460 0.020
MAK O3 C2 double 1.220 0.020
MAK C2 C3 single 1.460 0.020
MAK O4 C3 deloc 1.250 0.020
MAK C3 O5 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
MAK O5 C3 O4 123.000 3.000
MAK O5 C3 C2 120.000 3.000
MAK O4 C3 C2 120.000 3.000
MAK C3 C2 O3 120.500 3.000
MAK C3 C2 C1 120.000 3.000
MAK O3 C2 C1 120.500 3.000
MAK C2 C1 O1 120.000 3.000
MAK C2 C1 O2 120.000 3.000
MAK O1 C1 O2 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
MAK var_1 O5 C3 C2 C1 180.000 20.000 1
MAK var_2 C3 C2 C1 O2 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
MAK plan-1 C1 0.020
MAK plan-1 O1 0.020
MAK plan-1 O2 0.020
MAK plan-1 C2 0.020
MAK plan-2 C2 0.020
MAK plan-2 C1 0.020
MAK plan-2 O3 0.020
MAK plan-2 C3 0.020
MAK plan-3 C3 0.020
MAK plan-3 C2 0.020
MAK plan-3 O4 0.020
MAK plan-3 O5 0.020
# ------------------------------------------------------
|
