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
VXX      VXX 'VANILLATE                           ' non-polymer        23  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VXX
#
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
 VXX           O1     O    O        -0.500      0.000    0.000    0.000
 VXX           CC     C    C         0.000     -0.425    0.356    1.122
 VXX           O2     O    O2       -0.500      0.302    0.817    2.029
 VXX           C9     C    CH3       0.000      1.767    0.977    1.828
 VXX           H9C3   H    H         0.000      2.028    2.009    1.827
 VXX           H9C2   H    H         0.000      2.302    0.492    2.610
 VXX           H9C1   H    H         0.000      2.060    0.551    0.899
 VXX           C1     C    CR6       0.000     -1.818    0.289    1.533
 VXX           CO2    C    CR16      0.000     -2.140    0.092    2.876
 VXX           HO2    H    H         0.000     -1.353   -0.010    3.612
 VXX           CM2    C    CR6       0.000     -3.476    0.027    3.271
 VXX           OM     O    O2        0.000     -3.778   -0.165    4.584
 VXX           CV     C    CH3       0.000     -3.930    1.000    5.393
 VXX           HVC3   H    H         0.000     -3.781    0.746    6.410
 VXX           HVC2   H    H         0.000     -3.217    1.727    5.103
 VXX           HVC1   H    H         0.000     -4.906    1.393    5.266
 VXX           CZ     C    CR6       0.000     -4.491    0.159    2.322
 VXX           O3     O    OH1       0.000     -5.800    0.098    2.694
 VXX           H3     H    H         0.000     -6.316    0.719    2.163
 VXX           CM1    C    CR16      0.000     -4.168    0.356    0.979
 VXX           HM1    H    H         0.000     -4.956    0.458    0.242
 VXX           CO1    C    CR16      0.000     -2.833    0.420    0.585
 VXX           HO1    H    H         0.000     -2.583    0.573   -0.458
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
 VXX      O1     n/a    CC     START
 VXX      CC     O1     C1     .
 VXX      O2     CC     C9     .
 VXX      C9     O2     H9C1   .
 VXX      H9C3   C9     .      .
 VXX      H9C2   C9     .      .
 VXX      H9C1   C9     .      .
 VXX      C1     CC     CO2    .
 VXX      CO2    C1     CM2    .
 VXX      HO2    CO2    .      .
 VXX      CM2    CO2    CZ     .
 VXX      OM     CM2    CV     .
 VXX      CV     OM     HVC1   .
 VXX      HVC3   CV     .      .
 VXX      HVC2   CV     .      .
 VXX      HVC1   CV     .      .
 VXX      CZ     CM2    CM1    .
 VXX      O3     CZ     H3     .
 VXX      H3     O3     .      .
 VXX      CM1    CZ     CO1    .
 VXX      HM1    CM1    .      .
 VXX      CO1    CM1    HO1    .
 VXX      HO1    CO1    .      END
 VXX      C1     CO1    .    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
 VXX      C1     CO1       single      1.390    0.020
 VXX      CO2    C1        double      1.390    0.020
 VXX      C1     CC        single      1.500    0.020
 VXX      CO1    CM1       double      1.390    0.020
 VXX      HO1    CO1       single      1.083    0.020
 VXX      CM2    CO2       single      1.390    0.020
 VXX      HO2    CO2       single      1.083    0.020
 VXX      CM1    CZ        single      1.390    0.020
 VXX      HM1    CM1       single      1.083    0.020
 VXX      OM     CM2       single      1.370    0.020
 VXX      CZ     CM2       double      1.487    0.020
 VXX      CV     OM        single      1.426    0.020
 VXX      O3     CZ        single      1.362    0.020
 VXX      CC     O1        deloc       1.220    0.020
 VXX      O2     CC        deloc       1.454    0.020
 VXX      HVC1   CV        single      1.059    0.020
 VXX      HVC2   CV        single      1.059    0.020
 VXX      HVC3   CV        single      1.059    0.020
 VXX      C9     O2        single      1.426    0.020
 VXX      H3     O3        single      0.967    0.020
 VXX      H9C1   C9        single      1.059    0.020
 VXX      H9C2   C9        single      1.059    0.020
 VXX      H9C3   C9        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
 VXX      O1     CC     O2      119.000    3.000
 VXX      O1     CC     C1      120.500    3.000
 VXX      O2     CC     C1      120.000    3.000
 VXX      CC     O2     C9      120.000    3.000
 VXX      O2     C9     H9C3    109.470    3.000
 VXX      O2     C9     H9C2    109.470    3.000
 VXX      O2     C9     H9C1    109.470    3.000
 VXX      H9C3   C9     H9C2    109.470    3.000
 VXX      H9C3   C9     H9C1    109.470    3.000
 VXX      H9C2   C9     H9C1    109.470    3.000
 VXX      CC     C1     CO2     120.000    3.000
 VXX      CC     C1     CO1     120.000    3.000
 VXX      CO2    C1     CO1     120.000    3.000
 VXX      C1     CO2    HO2     120.000    3.000
 VXX      C1     CO2    CM2     120.000    3.000
 VXX      HO2    CO2    CM2     120.000    3.000
 VXX      CO2    CM2    OM      120.000    3.000
 VXX      CO2    CM2    CZ      120.000    3.000
 VXX      OM     CM2    CZ      120.000    3.000
 VXX      CM2    OM     CV      120.000    3.000
 VXX      OM     CV     HVC3    109.470    3.000
 VXX      OM     CV     HVC2    109.470    3.000
 VXX      OM     CV     HVC1    109.470    3.000
 VXX      HVC3   CV     HVC2    109.470    3.000
 VXX      HVC3   CV     HVC1    109.470    3.000
 VXX      HVC2   CV     HVC1    109.470    3.000
 VXX      CM2    CZ     O3      120.000    3.000
 VXX      CM2    CZ     CM1     120.000    3.000
 VXX      O3     CZ     CM1     120.000    3.000
 VXX      CZ     O3     H3      109.470    3.000
 VXX      CZ     CM1    HM1     120.000    3.000
 VXX      CZ     CM1    CO1     120.000    3.000
 VXX      HM1    CM1    CO1     120.000    3.000
 VXX      CM1    CO1    HO1     120.000    3.000
 VXX      CM1    CO1    C1      120.000    3.000
 VXX      HO1    CO1    C1      120.000    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
 VXX      var_1    O1     CC     O2     C9        -0.047   20.000   1
 VXX      var_2    CC     O2     C9     H9C1      -6.463   20.000   1
 VXX      var_3    O1     CC     C1     CO2      150.040   20.000   1
 VXX      CONST_1  CC     C1     CO1    CM1      180.000    0.000   0
 VXX      CONST_2  CC     C1     CO2    CM2      180.000    0.000   0
 VXX      CONST_3  C1     CO2    CM2    CZ         0.000    0.000   0
 VXX      var_4    CO2    CM2    OM     CV        90.030   20.000   1
 VXX      var_5    CM2    OM     CV     HVC1      82.132   20.000   1
 VXX      CONST_4  CO2    CM2    CZ     CM1        0.000    0.000   0
 VXX      var_6    CM2    CZ     O3     H3       143.558   20.000   1
 VXX      CONST_5  CM2    CZ     CM1    CO1        0.000    0.000   0
 VXX      CONST_6  CZ     CM1    CO1    C1         0.000    0.000   0
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
 VXX      plan-1    C1        0.020
 VXX      plan-1    CO1       0.020
 VXX      plan-1    CO2       0.020
 VXX      plan-1    CC        0.020
 VXX      plan-1    CM1       0.020
 VXX      plan-1    CM2       0.020
 VXX      plan-1    CZ        0.020
 VXX      plan-1    HO1       0.020
 VXX      plan-1    HO2       0.020
 VXX      plan-1    HM1       0.020
 VXX      plan-1    OM        0.020
 VXX      plan-1    O3        0.020
 VXX      plan-2    CC        0.020
 VXX      plan-2    C1        0.020
 VXX      plan-2    O1        0.020
 VXX      plan-2    O2        0.020
# ------------------------------------------------------
