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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
ACE ACE 'ACETYL GROUP ' non-polymer 7 3 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACE
#
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
ACE O O O 0.000 0.000 0.000 0.000
ACE C C C1 0.000 -1.044 -0.606 0.000
ACE H H H 0.000 -1.978 -0.069 0.000
ACE CH3 C CH3 0.000 -1.041 -2.113 0.000
ACE H3 H H 0.000 -0.541 -2.464 0.865
ACE H2 H H 0.000 -2.038 -2.468 0.000
ACE H1 H H 0.000 -0.540 -2.464 -0.864
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
ACE O n/a C START
ACE C O CH3 .
ACE H C . .
ACE CH3 C H1 .
ACE H3 CH3 . .
ACE H2 CH3 . .
ACE 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
ACE C O double 1.220 0.020
ACE CH3 C single 1.510 0.020
ACE H C single 1.077 0.020
ACE H1 CH3 single 1.059 0.020
ACE H2 CH3 single 1.059 0.020
ACE 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
ACE O C H 123.000 3.000
ACE O C CH3 120.500 3.000
ACE H C CH3 120.000 3.000
ACE C CH3 H3 109.470 3.000
ACE C CH3 H2 109.470 3.000
ACE C CH3 H1 109.470 3.000
ACE H3 CH3 H2 109.470 3.000
ACE H3 CH3 H1 109.470 3.000
ACE 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
ACE var_1 O C CH3 H1 -59.975 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
ACE plan-1 C 0.020
ACE plan-1 O 0.000
ACE plan-1 CH3 0.000
ACE plan-1 H 0.000
# ------------------------------------------------------
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