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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
MLI MLI 'MALONATE ION ' non-polymer 9 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLI
#
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
MLI O9 O OC -0.500 0.000 0.000 0.000
MLI C3 C C 0.000 -1.251 -0.013 0.000
MLI O8 O OC -0.500 -1.864 -1.103 0.001
MLI C1 C CH2 0.000 -2.018 1.284 0.000
MLI H11 H H 0.000 -1.759 1.859 -0.892
MLI H12 H H 0.000 -1.759 1.859 0.891
MLI C2 C C 0.000 -3.496 0.993 0.000
MLI O6 O OC -0.500 -3.901 -0.191 0.001
MLI O7 O OC -0.500 -4.319 1.935 0.005
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
MLI O9 n/a C3 START
MLI C3 O9 C1 .
MLI O8 C3 . .
MLI C1 C3 C2 .
MLI H11 C1 . .
MLI H12 C1 . .
MLI C2 C1 O7 .
MLI O6 C2 . .
MLI O7 C2 . 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
MLI C2 C1 single 1.510 0.020
MLI C1 C3 single 1.510 0.020
MLI H11 C1 single 1.092 0.020
MLI H12 C1 single 1.092 0.020
MLI O6 C2 deloc 1.250 0.020
MLI O7 C2 deloc 1.250 0.020
MLI O8 C3 deloc 1.250 0.020
MLI C3 O9 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
MLI O9 C3 O8 123.000 3.000
MLI O9 C3 C1 118.500 3.000
MLI O8 C3 C1 118.500 3.000
MLI C3 C1 H11 109.470 3.000
MLI C3 C1 H12 109.470 3.000
MLI C3 C1 C2 109.470 3.000
MLI H11 C1 H12 107.900 3.000
MLI H11 C1 C2 109.470 3.000
MLI H12 C1 C2 109.470 3.000
MLI C1 C2 O6 118.500 3.000
MLI C1 C2 O7 118.500 3.000
MLI O6 C2 O7 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
MLI var_1 O9 C3 C1 C2 -179.996 20.000 3
MLI var_2 C3 C1 C2 O7 179.734 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
MLI plan-1 C2 0.020
MLI plan-1 C1 0.020
MLI plan-1 O6 0.020
MLI plan-1 O7 0.020
MLI plan-2 C3 0.020
MLI plan-2 C1 0.020
MLI plan-2 O8 0.020
MLI plan-2 O9 0.020
# ------------------------------------------------------
|
