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
V55      V55 '4-hydroxy-3-methoxybenzaldehyde     ' non-polymer        19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_V55
#
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
 V55           OAB    O    O         0.000      0.000    0.000    0.000
 V55           CAD    C    C1        0.000     -0.972   -0.725    0.001
 V55           HAD    H    H         0.000     -0.846   -1.794    0.006
 V55           CAI    C    CR6       0.000     -2.321   -0.144   -0.003
 V55           CAE    C    CR16      0.000     -2.487    1.246   -0.007
 V55           HAE    H    H         0.000     -1.620    1.895   -0.003
 V55           CAF    C    CR16      0.000     -3.753    1.789   -0.016
 V55           HAF    H    H         0.000     -3.879    2.864   -0.029
 V55           CAJ    C    CR6       0.000     -4.867    0.959   -0.009
 V55           OAC    O    OH1       0.000     -6.112    1.500   -0.013
 V55           HAC    H    H         0.000     -6.407    1.634    0.898
 V55           CAK    C    CR6       0.000     -4.711   -0.426    0.000
 V55           CAG    C    CR16      0.000     -3.445   -0.979    0.003
 V55           HAG    H    H         0.000     -3.323   -2.055    0.011
 V55           OAH    O    O2        0.000     -5.805   -1.235    0.006
 V55           CAA    C    CH3       0.000     -5.497   -2.631    0.014
 V55           HAA3   H    H         0.000     -4.934   -2.874   -0.849
 V55           HAA2   H    H         0.000     -4.933   -2.863    0.880
 V55           HAA1   H    H         0.000     -6.396   -3.191    0.018
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
 V55      OAB    n/a    CAD    START
 V55      CAD    OAB    CAI    .
 V55      HAD    CAD    .      .
 V55      CAI    CAD    CAE    .
 V55      CAE    CAI    CAF    .
 V55      HAE    CAE    .      .
 V55      CAF    CAE    CAJ    .
 V55      HAF    CAF    .      .
 V55      CAJ    CAF    CAK    .
 V55      OAC    CAJ    HAC    .
 V55      HAC    OAC    .      .
 V55      CAK    CAJ    OAH    .
 V55      CAG    CAK    HAG    .
 V55      HAG    CAG    .      .
 V55      OAH    CAK    CAA    .
 V55      CAA    OAH    HAA1   .
 V55      HAA3   CAA    .      .
 V55      HAA2   CAA    .      .
 V55      HAA1   CAA    .      END
 V55      CAI    CAG    .    ADD
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
 V55      CAG    CAK       double      1.390    0.020
 V55      CAK    CAJ       single      1.487    0.020
 V55      OAH    CAK       single      1.370    0.020
 V55      CAI    CAG       single      1.390    0.020
 V55      CAI    CAD       single      1.480    0.020
 V55      CAE    CAI       double      1.390    0.020
 V55      CAD    OAB       double      1.220    0.020
 V55      CAJ    CAF       double      1.390    0.020
 V55      CAF    CAE       single      1.390    0.020
 V55      OAC    CAJ       single      1.362    0.020
 V55      CAA    OAH       single      1.426    0.020
 V55      HAG    CAG       single      1.083    0.020
 V55      HAD    CAD       single      1.077    0.020
 V55      HAE    CAE       single      1.083    0.020
 V55      HAF    CAF       single      1.083    0.020
 V55      HAC    OAC       single      0.967    0.020
 V55      HAA1   CAA       single      1.059    0.020
 V55      HAA2   CAA       single      1.059    0.020
 V55      HAA3   CAA       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
 V55      OAB    CAD    HAD     123.000    3.000
 V55      OAB    CAD    CAI     120.000    3.000
 V55      HAD    CAD    CAI     120.000    3.000
 V55      CAD    CAI    CAE     120.000    3.000
 V55      CAD    CAI    CAG     120.000    3.000
 V55      CAE    CAI    CAG     120.000    3.000
 V55      CAI    CAE    HAE     120.000    3.000
 V55      CAI    CAE    CAF     120.000    3.000
 V55      HAE    CAE    CAF     120.000    3.000
 V55      CAE    CAF    HAF     120.000    3.000
 V55      CAE    CAF    CAJ     120.000    3.000
 V55      HAF    CAF    CAJ     120.000    3.000
 V55      CAF    CAJ    OAC     120.000    3.000
 V55      CAF    CAJ    CAK     120.000    3.000
 V55      OAC    CAJ    CAK     120.000    3.000
 V55      CAJ    OAC    HAC     109.470    3.000
 V55      CAJ    CAK    CAG     120.000    3.000
 V55      CAJ    CAK    OAH     120.000    3.000
 V55      CAG    CAK    OAH     120.000    3.000
 V55      CAK    CAG    HAG     120.000    3.000
 V55      CAK    CAG    CAI     120.000    3.000
 V55      HAG    CAG    CAI     120.000    3.000
 V55      CAK    OAH    CAA     120.000    3.000
 V55      OAH    CAA    HAA3    109.470    3.000
 V55      OAH    CAA    HAA2    109.470    3.000
 V55      OAH    CAA    HAA1    109.470    3.000
 V55      HAA3   CAA    HAA2    109.470    3.000
 V55      HAA3   CAA    HAA1    109.470    3.000
 V55      HAA2   CAA    HAA1    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
 V55      var_1    OAB    CAD    CAI    CAE       -0.098   20.000   1
 V55      CONST_1  CAD    CAI    CAG    CAK      180.000    0.000   0
 V55      CONST_2  CAD    CAI    CAE    CAF      180.000    0.000   0
 V55      CONST_3  CAI    CAE    CAF    CAJ        0.000    0.000   0
 V55      CONST_4  CAE    CAF    CAJ    CAK        0.000    0.000   0
 V55      var_2    CAF    CAJ    OAC    HAC      -90.020   20.000   1
 V55      CONST_5  CAF    CAJ    CAK    OAH      180.000    0.000   0
 V55      CONST_6  CAJ    CAK    CAG    CAI        0.000    0.000   0
 V55      var_3    CAJ    CAK    OAH    CAA      179.926   20.000   1
 V55      var_4    CAK    OAH    CAA    HAA1    -179.987   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
 V55      plan-1    CAI       0.020
 V55      plan-1    CAG       0.020
 V55      plan-1    CAE       0.020
 V55      plan-1    CAD       0.020
 V55      plan-1    CAK       0.020
 V55      plan-1    CAJ       0.020
 V55      plan-1    CAF       0.020
 V55      plan-1    HAG       0.020
 V55      plan-1    OAH       0.020
 V55      plan-1    OAC       0.020
 V55      plan-1    HAF       0.020
 V55      plan-1    HAE       0.020
 V55      plan-1    HAD       0.020
 V55      plan-2    CAD       0.020
 V55      plan-2    CAI       0.020
 V55      plan-2    OAB       0.020
 V55      plan-2    HAD       0.020
# ------------------------------------------------------
