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
# ------------------------------------------------------
