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
AHC      AHC '4-AMINOHYDROCINNAMIC ACID           ' non-polymer        22  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AHC
#
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
 AHC           OT2    O    OC       -0.500      0.000    0.000    0.000
 AHC           C      C    C         0.000     -1.030   -0.683    0.197
 AHC           OT1    O    OC       -0.500     -0.979   -1.929    0.107
 AHC           CA     C    CH2       0.000     -2.329   -0.003    0.543
 AHC           HA1    H    H         0.000     -2.612    0.674   -0.266
 AHC           HA2    H    H         0.000     -2.207    0.566    1.467
 AHC           CB     C    CH2       0.000     -3.422   -1.057    0.732
 AHC           HB1    H    H         0.000     -3.137   -1.734    1.541
 AHC           HB2    H    H         0.000     -3.542   -1.626   -0.192
 AHC           CG     C    CR6       0.000     -4.720   -0.377    1.078
 AHC           CD2    C    CR16      0.000     -5.043   -0.141    2.401
 AHC           HD2    H    H         0.000     -4.364   -0.448    3.187
 AHC           CE2    C    CR16      0.000     -6.231    0.486    2.722
 AHC           HE2    H    H         0.000     -6.480    0.678    3.758
 AHC           CZ     C    CR6       0.000     -7.107    0.870    1.713
 AHC           NH     N    NH2       0.000     -8.312    1.501    2.034
 AHC           HNH2   H    H         0.000     -8.959    1.790    1.304
 AHC           HNH1   H    H         0.000     -8.562    1.681    3.004
 AHC           CE1    C    CR16      0.000     -6.780    0.630    0.386
 AHC           HE1    H    H         0.000     -7.459    0.929   -0.403
 AHC           CD1    C    CR16      0.000     -5.588    0.008    0.072
 AHC           HD1    H    H         0.000     -5.331   -0.179   -0.963
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
 AHC      OT2    n/a    C      START
 AHC      C      OT2    CA     .
 AHC      OT1    C      .      .
 AHC      CA     C      CB     .
 AHC      HA1    CA     .      .
 AHC      HA2    CA     .      .
 AHC      CB     CA     CG     .
 AHC      HB1    CB     .      .
 AHC      HB2    CB     .      .
 AHC      CG     CB     CD2    .
 AHC      CD2    CG     CE2    .
 AHC      HD2    CD2    .      .
 AHC      CE2    CD2    CZ     .
 AHC      HE2    CE2    .      .
 AHC      CZ     CE2    CE1    .
 AHC      NH     CZ     HNH1   .
 AHC      HNH2   NH     .      .
 AHC      HNH1   NH     .      .
 AHC      CE1    CZ     CD1    .
 AHC      HE1    CE1    .      .
 AHC      CD1    CE1    HD1    .
 AHC      HD1    CD1    .      END
 AHC      CG     CD1    .    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
 AHC      CA     C         single      1.510    0.020
 AHC      CB     CA        single      1.524    0.020
 AHC      HA1    CA        single      1.092    0.020
 AHC      HA2    CA        single      1.092    0.020
 AHC      OT1    C         deloc       1.250    0.020
 AHC      C      OT2       deloc       1.250    0.020
 AHC      CG     CB        single      1.511    0.020
 AHC      HB1    CB        single      1.092    0.020
 AHC      HB2    CB        single      1.092    0.020
 AHC      CG     CD1       double      1.390    0.020
 AHC      CD2    CG        single      1.390    0.020
 AHC      CD1    CE1       single      1.390    0.020
 AHC      HD1    CD1       single      1.083    0.020
 AHC      CE2    CD2       double      1.390    0.020
 AHC      HD2    CD2       single      1.083    0.020
 AHC      CE1    CZ        double      1.390    0.020
 AHC      HE1    CE1       single      1.083    0.020
 AHC      CZ     CE2       single      1.390    0.020
 AHC      HE2    CE2       single      1.083    0.020
 AHC      NH     CZ        single      1.355    0.020
 AHC      HNH1   NH        single      1.010    0.020
 AHC      HNH2   NH        single      1.010    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
 AHC      OT2    C      OT1     123.000    3.000
 AHC      OT2    C      CA      118.500    3.000
 AHC      OT1    C      CA      118.500    3.000
 AHC      C      CA     HA1     109.470    3.000
 AHC      C      CA     HA2     109.470    3.000
 AHC      C      CA     CB      109.470    3.000
 AHC      HA1    CA     HA2     107.900    3.000
 AHC      HA1    CA     CB      109.470    3.000
 AHC      HA2    CA     CB      109.470    3.000
 AHC      CA     CB     HB1     109.470    3.000
 AHC      CA     CB     HB2     109.470    3.000
 AHC      CA     CB     CG      109.470    3.000
 AHC      HB1    CB     HB2     107.900    3.000
 AHC      HB1    CB     CG      109.470    3.000
 AHC      HB2    CB     CG      109.470    3.000
 AHC      CB     CG     CD2     120.000    3.000
 AHC      CB     CG     CD1     120.000    3.000
 AHC      CD2    CG     CD1     120.000    3.000
 AHC      CG     CD2    HD2     120.000    3.000
 AHC      CG     CD2    CE2     120.000    3.000
 AHC      HD2    CD2    CE2     120.000    3.000
 AHC      CD2    CE2    HE2     120.000    3.000
 AHC      CD2    CE2    CZ      120.000    3.000
 AHC      HE2    CE2    CZ      120.000    3.000
 AHC      CE2    CZ     NH      120.000    3.000
 AHC      CE2    CZ     CE1     120.000    3.000
 AHC      NH     CZ     CE1     120.000    3.000
 AHC      CZ     NH     HNH2    120.000    3.000
 AHC      CZ     NH     HNH1    120.000    3.000
 AHC      HNH2   NH     HNH1    120.000    3.000
 AHC      CZ     CE1    HE1     120.000    3.000
 AHC      CZ     CE1    CD1     120.000    3.000
 AHC      HE1    CE1    CD1     120.000    3.000
 AHC      CE1    CD1    HD1     120.000    3.000
 AHC      CE1    CD1    CG      120.000    3.000
 AHC      HD1    CD1    CG      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
 AHC      var_1    OT2    C      CA     CB      -179.915   20.000   3
 AHC      var_2    C      CA     CB     CG      -180.000   20.000   3
 AHC      var_3    CA     CB     CG     CD2      -90.113   20.000   2
 AHC      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 AHC      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 AHC      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 AHC      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 AHC      CONST_5  CE2    CZ     NH     HNH1      -0.243    0.000   0
 AHC      CONST_6  CE2    CZ     CE1    CD1        0.000    0.000   0
 AHC      CONST_7  CZ     CE1    CD1    CG         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
 AHC      plan-1    C         0.020
 AHC      plan-1    CA        0.020
 AHC      plan-1    OT1       0.020
 AHC      plan-1    OT2       0.020
 AHC      plan-2    CG        0.020
 AHC      plan-2    CB        0.020
 AHC      plan-2    CD1       0.020
 AHC      plan-2    CD2       0.020
 AHC      plan-2    CE1       0.020
 AHC      plan-2    CE2       0.020
 AHC      plan-2    CZ        0.020
 AHC      plan-2    HD1       0.020
 AHC      plan-2    HD2       0.020
 AHC      plan-2    HE1       0.020
 AHC      plan-2    HE2       0.020
 AHC      plan-2    NH        0.020
 AHC      plan-2    HNH2      0.020
 AHC      plan-2    HNH1      0.020
 AHC      plan-3    NH        0.020
 AHC      plan-3    CZ        0.020
 AHC      plan-3    HNH1      0.020
 AHC      plan-3    HNH2      0.020
# ------------------------------------------------------
