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
BEO      BEO 'BUTENOIC ACID                       ' non-polymer        11   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BEO
#
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
 BEO           O2     O    OC       -0.500      0.000    0.000    0.000
 BEO           C1     C    C         0.000     -0.874    0.000    0.895
 BEO           O1     O    OC       -0.500     -0.537    0.000    2.099
 BEO           C2     C    C1        0.000     -2.297    0.000    0.532
 BEO           H2     H    H         0.000     -2.588    0.000   -0.505
 BEO           C3     C    C1        0.000     -3.228    0.000    1.483
 BEO           H3     H    H         0.000     -2.937    0.000    2.520
 BEO           C4     C    CH3       0.000     -4.688    0.000    1.112
 BEO           H43    H    H         0.000     -4.906    0.865    0.541
 BEO           H42    H    H         0.000     -4.906   -0.865    0.541
 BEO           H41    H    H         0.000     -5.275    0.000    1.992
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
 BEO      O2     n/a    C1     START
 BEO      C1     O2     C2     .
 BEO      O1     C1     .      .
 BEO      C2     C1     C3     .
 BEO      H2     C2     .      .
 BEO      C3     C2     C4     .
 BEO      H3     C3     .      .
 BEO      C4     C3     H41    .
 BEO      H43    C4     .      .
 BEO      H42    C4     .      .
 BEO      H41    C4     .      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
 BEO      O1     C1        deloc       1.250    0.020
 BEO      C1     O2        deloc       1.250    0.020
 BEO      C2     C1        single      1.475    0.020
 BEO      C3     C2        double      1.330    0.020
 BEO      H2     C2        single      1.077    0.020
 BEO      C4     C3        single      1.510    0.020
 BEO      H3     C3        single      1.077    0.020
 BEO      H41    C4        single      1.059    0.020
 BEO      H42    C4        single      1.059    0.020
 BEO      H43    C4        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
 BEO      O2     C1     O1      123.000    3.000
 BEO      O2     C1     C2      120.000    3.000
 BEO      O1     C1     C2      120.000    3.000
 BEO      C1     C2     H2      120.000    3.000
 BEO      C1     C2     C3      120.000    3.000
 BEO      H2     C2     C3      120.000    3.000
 BEO      C2     C3     H3      120.000    3.000
 BEO      C2     C3     C4      120.000    3.000
 BEO      H3     C3     C4      120.000    3.000
 BEO      C3     C4     H43     109.470    3.000
 BEO      C3     C4     H42     109.470    3.000
 BEO      C3     C4     H41     109.470    3.000
 BEO      H43    C4     H42     109.470    3.000
 BEO      H43    C4     H41     109.470    3.000
 BEO      H42    C4     H41     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
 BEO      var_1    O2     C1     C2     C3       180.000   20.000   1
 BEO      CONST_1  C1     C2     C3     C4       180.000    0.000   0
 BEO      var_2    C2     C3     C4     H41      180.000   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
 BEO      plan-1    C1        0.020
 BEO      plan-1    O1        0.020
 BEO      plan-1    O2        0.020
 BEO      plan-1    C2        0.020
 BEO      plan-1    H2        0.020
 BEO      plan-2    C2        0.020
 BEO      plan-2    C1        0.020
 BEO      plan-2    C3        0.020
 BEO      plan-2    H2        0.020
 BEO      plan-2    C4        0.020
 BEO      plan-2    H3        0.020
# ------------------------------------------------------
