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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
ACY ACY 'ACETIC ACID ' non-polymer 7 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACY
#
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
ACY OXT O OC -0.500 0.000 0.000 0.000
ACY C C C 0.000 -1.175 -0.429 0.002
ACY O O OC -0.500 -1.392 -1.661 0.000
ACY CH3 C CH3 0.000 -2.331 0.539 0.000
ACY H3 H H 0.000 -2.047 1.430 -0.498
ACY H2 H H 0.000 -3.157 0.104 -0.501
ACY H1 H H 0.000 -2.605 0.766 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
ACY OXT n/a C START
ACY C OXT CH3 .
ACY O C . .
ACY CH3 C H1 .
ACY H3 CH3 . .
ACY H2 CH3 . .
ACY 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
ACY O C deloc 1.250 0.020
ACY C OXT deloc 1.250 0.020
ACY CH3 C single 1.500 0.020
ACY H1 CH3 single 1.059 0.020
ACY H2 CH3 single 1.059 0.020
ACY 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
ACY OXT C O 123.000 3.000
ACY OXT C CH3 120.000 3.000
ACY O C CH3 120.000 3.000
ACY C CH3 H3 109.470 3.000
ACY C CH3 H2 109.470 3.000
ACY C CH3 H1 109.470 3.000
ACY H3 CH3 H2 109.470 3.000
ACY H3 CH3 H1 109.470 3.000
ACY 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
ACY var_1 OXT C CH3 H1 -90.268 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
ACY plan-1 C 0.020
ACY plan-1 O 0.000
ACY plan-1 OXT 0.000
ACY plan-1 CH3 0.000
# ------------------------------------------------------
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