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
CLT      CLT '4-PHENYL-BUTANOIC ACID              ' non-polymer        23  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLT
#
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
 CLT           OG2    O    OC       -0.500      0.000    0.000    0.000
 CLT           CB2    C    C         0.000     -1.182    0.315   -0.261
 CLT           OG1    O    OC       -0.500     -1.504    1.520   -0.351
 CLT           CA     C    CH2       0.000     -2.219   -0.758   -0.471
 CLT           HA1    H    H         0.000     -2.301   -1.365    0.433
 CLT           HA2    H    H         0.000     -1.922   -1.392   -1.309
 CLT           CB1    C    CH2       0.000     -3.571   -0.109   -0.776
 CLT           HB11   H    H         0.000     -3.488    0.498   -1.680
 CLT           HB12   H    H         0.000     -3.866    0.527    0.062
 CLT           CG     C    CH2       0.000     -4.623   -1.199   -0.987
 CLT           HG1    H    H         0.000     -4.705   -1.805   -0.082
 CLT           HG2    H    H         0.000     -4.326   -1.834   -1.824
 CLT           CD     C    CR6       0.000     -5.954   -0.560   -1.287
 CLT           CE2    C    CR16      0.000     -6.822   -0.252   -0.256
 CLT           HE2    H    H         0.000     -6.546   -0.472    0.768
 CLT           CZ2    C    CR16      0.000     -8.041    0.338   -0.531
 CLT           HZ2    H    H         0.000     -8.718    0.584    0.278
 CLT           CH     C    CR16      0.000     -8.397    0.613   -1.837
 CLT           HH     H    H         0.000     -9.353    1.073   -2.052
 CLT           CZ1    C    CR16      0.000     -7.532    0.301   -2.869
 CLT           HZ1    H    H         0.000     -7.811    0.515   -3.893
 CLT           CE1    C    CR16      0.000     -6.310   -0.285   -2.593
 CLT           HE1    H    H         0.000     -5.632   -0.529   -3.402
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
 CLT      OG2    n/a    CB2    START
 CLT      CB2    OG2    CA     .
 CLT      OG1    CB2    .      .
 CLT      CA     CB2    CB1    .
 CLT      HA1    CA     .      .
 CLT      HA2    CA     .      .
 CLT      CB1    CA     CG     .
 CLT      HB11   CB1    .      .
 CLT      HB12   CB1    .      .
 CLT      CG     CB1    CD     .
 CLT      HG1    CG     .      .
 CLT      HG2    CG     .      .
 CLT      CD     CG     CE2    .
 CLT      CE2    CD     CZ2    .
 CLT      HE2    CE2    .      .
 CLT      CZ2    CE2    CH     .
 CLT      HZ2    CZ2    .      .
 CLT      CH     CZ2    CZ1    .
 CLT      HH     CH     .      .
 CLT      CZ1    CH     CE1    .
 CLT      HZ1    CZ1    .      .
 CLT      CE1    CZ1    HE1    .
 CLT      HE1    CE1    .      END
 CLT      CD     CE1    .    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
 CLT      CB1    CA        single      1.524    0.020
 CLT      CA     CB2       single      1.510    0.020
 CLT      HA1    CA        single      1.092    0.020
 CLT      HA2    CA        single      1.092    0.020
 CLT      CG     CB1       single      1.524    0.020
 CLT      HB11   CB1       single      1.092    0.020
 CLT      HB12   CB1       single      1.092    0.020
 CLT      CD     CG        single      1.511    0.020
 CLT      HG1    CG        single      1.092    0.020
 CLT      HG2    CG        single      1.092    0.020
 CLT      CD     CE1       double      1.390    0.020
 CLT      CE2    CD        single      1.390    0.020
 CLT      CE1    CZ1       single      1.390    0.020
 CLT      HE1    CE1       single      1.083    0.020
 CLT      CZ2    CE2       double      1.390    0.020
 CLT      HE2    CE2       single      1.083    0.020
 CLT      CZ1    CH        double      1.390    0.020
 CLT      HZ1    CZ1       single      1.083    0.020
 CLT      CH     CZ2       single      1.390    0.020
 CLT      HZ2    CZ2       single      1.083    0.020
 CLT      HH     CH        single      1.083    0.020
 CLT      OG1    CB2       deloc       1.250    0.020
 CLT      CB2    OG2       deloc       1.250    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
 CLT      OG2    CB2    OG1     123.000    3.000
 CLT      OG2    CB2    CA      118.500    3.000
 CLT      OG1    CB2    CA      118.500    3.000
 CLT      CB2    CA     HA1     109.470    3.000
 CLT      CB2    CA     HA2     109.470    3.000
 CLT      CB2    CA     CB1     109.470    3.000
 CLT      HA1    CA     HA2     107.900    3.000
 CLT      HA1    CA     CB1     109.470    3.000
 CLT      HA2    CA     CB1     109.470    3.000
 CLT      CA     CB1    HB11    109.470    3.000
 CLT      CA     CB1    HB12    109.470    3.000
 CLT      CA     CB1    CG      111.000    3.000
 CLT      HB11   CB1    HB12    107.900    3.000
 CLT      HB11   CB1    CG      109.470    3.000
 CLT      HB12   CB1    CG      109.470    3.000
 CLT      CB1    CG     HG1     109.470    3.000
 CLT      CB1    CG     HG2     109.470    3.000
 CLT      CB1    CG     CD      109.470    3.000
 CLT      HG1    CG     HG2     107.900    3.000
 CLT      HG1    CG     CD      109.470    3.000
 CLT      HG2    CG     CD      109.470    3.000
 CLT      CG     CD     CE2     120.000    3.000
 CLT      CG     CD     CE1     120.000    3.000
 CLT      CE2    CD     CE1     120.000    3.000
 CLT      CD     CE2    HE2     120.000    3.000
 CLT      CD     CE2    CZ2     120.000    3.000
 CLT      HE2    CE2    CZ2     120.000    3.000
 CLT      CE2    CZ2    HZ2     120.000    3.000
 CLT      CE2    CZ2    CH      120.000    3.000
 CLT      HZ2    CZ2    CH      120.000    3.000
 CLT      CZ2    CH     HH      120.000    3.000
 CLT      CZ2    CH     CZ1     120.000    3.000
 CLT      HH     CH     CZ1     120.000    3.000
 CLT      CH     CZ1    HZ1     120.000    3.000
 CLT      CH     CZ1    CE1     120.000    3.000
 CLT      HZ1    CZ1    CE1     120.000    3.000
 CLT      CZ1    CE1    HE1     120.000    3.000
 CLT      CZ1    CE1    CD      120.000    3.000
 CLT      HE1    CE1    CD      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
 CLT      var_1    OG2    CB2    CA     CB1     -179.942   20.000   3
 CLT      var_2    CB2    CA     CB1    CG      -179.934   20.000   3
 CLT      var_3    CA     CB1    CG     CD      -179.992   20.000   3
 CLT      var_4    CB1    CG     CD     CE2      -90.261   20.000   2
 CLT      CONST_1  CG     CD     CE1    CZ1      180.000    0.000   0
 CLT      CONST_2  CG     CD     CE2    CZ2      180.000    0.000   0
 CLT      CONST_3  CD     CE2    CZ2    CH         0.000    0.000   0
 CLT      CONST_4  CE2    CZ2    CH     CZ1        0.000    0.000   0
 CLT      CONST_5  CZ2    CH     CZ1    CE1        0.000    0.000   0
 CLT      CONST_6  CH     CZ1    CE1    CD         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
 CLT      plan-1    CD        0.020
 CLT      plan-1    CG        0.020
 CLT      plan-1    CE1       0.020
 CLT      plan-1    CE2       0.020
 CLT      plan-1    CZ1       0.020
 CLT      plan-1    CZ2       0.020
 CLT      plan-1    CH        0.020
 CLT      plan-1    HE1       0.020
 CLT      plan-1    HE2       0.020
 CLT      plan-1    HZ1       0.020
 CLT      plan-1    HZ2       0.020
 CLT      plan-1    HH        0.020
 CLT      plan-2    CB2       0.020
 CLT      plan-2    CA        0.020
 CLT      plan-2    OG1       0.020
 CLT      plan-2    OG2       0.020
# ------------------------------------------------------
