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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
MLA MLA 'MALONIC ACID ' non-polymer 9 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLA
#
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
MLA O3B O OC -0.500 0.000 0.000 0.000
MLA C3 C C 0.000 -1.030 0.000 0.710
MLA O3A O OC -0.500 -0.931 0.000 1.957
MLA C2 C CH2 0.000 -2.390 0.000 0.062
MLA HC21 H H 0.000 -2.497 -0.891 -0.560
MLA HC22 H H 0.000 -2.497 0.891 -0.560
MLA C1 C C 0.000 -3.454 0.000 1.129
MLA O1A O OC -0.500 -4.663 0.000 0.806
MLA O1B O OC -0.500 -3.129 0.000 2.337
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
MLA O3B n/a C3 START
MLA C3 O3B C2 .
MLA O3A C3 . .
MLA C2 C3 C1 .
MLA HC21 C2 . .
MLA HC22 C2 . .
MLA C1 C2 O1B .
MLA O1A C1 . .
MLA O1B 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
MLA O1A C1 deloc 1.250 0.020
MLA O1B C1 deloc 1.250 0.020
MLA C1 C2 single 1.510 0.020
MLA C2 C3 single 1.510 0.020
MLA HC21 C2 single 1.092 0.020
MLA HC22 C2 single 1.092 0.020
MLA O3A C3 deloc 1.250 0.020
MLA C3 O3B 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
MLA O3B C3 O3A 123.000 3.000
MLA O3B C3 C2 118.500 3.000
MLA O3A C3 C2 118.500 3.000
MLA C3 C2 HC21 109.470 3.000
MLA C3 C2 HC22 109.470 3.000
MLA C3 C2 C1 109.470 3.000
MLA HC21 C2 HC22 107.900 3.000
MLA HC21 C2 C1 109.470 3.000
MLA HC22 C2 C1 109.470 3.000
MLA C2 C1 O1A 118.500 3.000
MLA C2 C1 O1B 118.500 3.000
MLA O1A C1 O1B 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
MLA var_1 O3B C3 C2 C1 180.000 20.000 3
MLA var_2 C3 C2 C1 O1B 0.000 20.000 3
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
MLA plan-1 C1 0.020
MLA plan-1 O1A 0.020
MLA plan-1 O1B 0.020
MLA plan-1 C2 0.020
MLA plan-2 C3 0.020
MLA plan-2 C2 0.020
MLA plan-2 O3A 0.020
MLA plan-2 O3B 0.020
# ------------------------------------------------------
|
