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
OXP      OXP '2-OXO-3-PENTENOIC ACID              ' non-polymer        13   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OXP
#
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
 OXP           O2     O    OC       -0.500      0.000    0.000    0.000
 OXP           C1     C    C         0.000     -1.225    0.000   -0.256
 OXP           O1     O    OC       -0.500     -1.614    0.000   -1.445
 OXP           C2     C    C         0.000     -2.221    0.000    0.855
 OXP           O3     O    O         0.000     -1.841    0.000    2.009
 OXP           C3     C    C1        0.000     -3.653    0.000    0.554
 OXP           H3     H    H         0.000     -3.989    0.000   -0.469
 OXP           C4     C    C1        0.000     -4.545    0.000    1.551
 OXP           H4     H    H         0.000     -5.599    0.000    1.329
 OXP           C5     C    CH3       0.000     -4.076    0.000    2.981
 OXP           H53    H    H         0.000     -3.492   -0.865    3.160
 OXP           H52    H    H         0.000     -3.492    0.865    3.160
 OXP           H51    H    H         0.000     -4.916    0.000    3.627
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
 OXP      O2     n/a    C1     START
 OXP      C1     O2     C2     .
 OXP      O1     C1     .      .
 OXP      C2     C1     C3     .
 OXP      O3     C2     .      .
 OXP      C3     C2     C4     .
 OXP      H3     C3     .      .
 OXP      C4     C3     C5     .
 OXP      H4     C4     .      .
 OXP      C5     C4     H51    .
 OXP      H53    C5     .      .
 OXP      H52    C5     .      .
 OXP      H51    C5     .      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
 OXP      C3     C2        single      1.475    0.020
 OXP      O3     C2        double      1.220    0.020
 OXP      C2     C1        single      1.460    0.020
 OXP      C4     C3        double      1.330    0.020
 OXP      H3     C3        single      1.077    0.020
 OXP      C5     C4        single      1.510    0.020
 OXP      H51    C5        single      1.059    0.020
 OXP      H52    C5        single      1.059    0.020
 OXP      H53    C5        single      1.059    0.020
 OXP      O1     C1        deloc       1.250    0.020
 OXP      C1     O2        deloc       1.250    0.020
 OXP      H4     C4        single      1.077    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
 OXP      O2     C1     O1      123.000    3.000
 OXP      O2     C1     C2      120.000    3.000
 OXP      O1     C1     C2      120.000    3.000
 OXP      C1     C2     O3      120.500    3.000
 OXP      C1     C2     C3      120.000    3.000
 OXP      O3     C2     C3      120.500    3.000
 OXP      C2     C3     H3      120.000    3.000
 OXP      C2     C3     C4      120.000    3.000
 OXP      H3     C3     C4      120.000    3.000
 OXP      C3     C4     H4      120.000    3.000
 OXP      C3     C4     C5      120.000    3.000
 OXP      H4     C4     C5      120.000    3.000
 OXP      C4     C5     H53     109.470    3.000
 OXP      C4     C5     H52     109.470    3.000
 OXP      C4     C5     H51     109.470    3.000
 OXP      H53    C5     H52     109.470    3.000
 OXP      H53    C5     H51     109.470    3.000
 OXP      H52    C5     H51     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
 OXP      var_1    O2     C1     C2     C3       180.000   20.000   1
 OXP      var_2    C1     C2     C3     C4       180.000   20.000   1
 OXP      CONST_1  C2     C3     C4     C5         0.000    0.000   0
 OXP      var_3    C3     C4     C5     H51      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
 OXP      plan-1    C2        0.020
 OXP      plan-1    C3        0.020
 OXP      plan-1    O3        0.020
 OXP      plan-1    C1        0.020
 OXP      plan-1    H3        0.020
 OXP      plan-2    C3        0.020
 OXP      plan-2    C2        0.020
 OXP      plan-2    C4        0.020
 OXP      plan-2    H3        0.020
 OXP      plan-2    C5        0.020
 OXP      plan-2    H4        0.020
 OXP      plan-3    C1        0.020
 OXP      plan-3    C2        0.020
 OXP      plan-3    O1        0.020
 OXP      plan-3    O2        0.020
# ------------------------------------------------------
