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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
ACT ACT 'ACETATE ION ' non-polymer 7 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACT
#
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
ACT OXT O OC -0.500 0.000 0.000 0.000
ACT C C C 0.000 -0.875 0.894 0.000
ACT O O OC -0.500 -2.087 0.582 0.000
ACT CH3 C CH3 0.000 -0.470 2.345 0.000
ACT H3 H H 0.000 0.458 2.455 -0.499
ACT H2 H H 0.000 -1.208 2.919 -0.499
ACT H1 H H 0.000 -0.375 2.687 0.998
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
ACT OXT n/a C START
ACT C OXT CH3 .
ACT O C . .
ACT CH3 C H1 .
ACT H3 CH3 . .
ACT H2 CH3 . .
ACT H1 CH3 . 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
ACT O C deloc 1.250 0.020
ACT C OXT deloc 1.250 0.020
ACT CH3 C single 1.500 0.020
ACT H1 CH3 single 1.059 0.020
ACT H2 CH3 single 1.059 0.020
ACT H3 CH3 single 1.059 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
ACT OXT C O 123.000 3.000
ACT OXT C CH3 120.000 3.000
ACT O C CH3 120.000 3.000
ACT C CH3 H3 109.470 3.000
ACT C CH3 H2 109.470 3.000
ACT C CH3 H1 109.470 3.000
ACT H3 CH3 H2 109.470 3.000
ACT H3 CH3 H1 109.470 3.000
ACT H2 CH3 H1 109.470 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
ACT var_1 OXT C CH3 H1 -90.000 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
ACT plan-1 C 0.020
ACT plan-1 O 0.000
ACT plan-1 OXT 0.000
ACT plan-1 CH3 0.000
# ------------------------------------------------------
|
