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
APE      APE '(1-AMINO-2-PHENYL-ETHYL)-CARBAMIC AC' non-polymer        25  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APE
#
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
 APE           O      O    O         0.000      0.000    0.000    0.000
 APE           C      C    C         0.000     -0.205    0.792   -0.898
 APE           OXT    O    OH1       0.000      0.821    1.244   -1.644
 APE           HXT    H    H         0.000      1.648    0.844   -1.338
 APE           NHO    N    NH1       0.000     -1.459    1.219   -1.148
 APE           HN     H    H         0.000     -1.629    1.877   -1.895
 APE           CA     C    CH1       0.000     -2.575    0.727   -0.336
 APE           HA     H    H         0.000     -2.254   -0.158    0.230
 APE           N      N    NH2       0.000     -3.001    1.778    0.598
 APE           H2     H    H         0.000     -3.929    2.180    0.528
 APE           H      H    H         0.000     -2.371    2.108    1.320
 APE           CB     C    CH2       0.000     -3.744    0.353   -1.250
 APE           HB2    H    H         0.000     -3.426   -0.427   -1.945
 APE           HB3    H    H         0.000     -4.061    1.233   -1.813
 APE           CG     C    CR6       0.000     -4.892   -0.153   -0.416
 APE           CD2    C    CR16      0.000     -4.995   -1.500   -0.126
 APE           HD2    H    H         0.000     -4.251   -2.193   -0.499
 APE           CE2    C    CR16      0.000     -6.049   -1.964    0.640
 APE           HE2    H    H         0.000     -6.129   -3.019    0.868
 APE           CZ     C    CR16      0.000     -6.999   -1.080    1.116
 APE           HZ     H    H         0.000     -7.823   -1.443    1.719
 APE           CE1    C    CR16      0.000     -6.898    0.268    0.822
 APE           HE1    H    H         0.000     -7.645    0.960    1.191
 APE           CD1    C    CR16      0.000     -5.845    0.731    0.057
 APE           HD1    H    H         0.000     -5.767    1.786   -0.173
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
 APE      O      n/a    C      START
 APE      C      O      NHO    .
 APE      OXT    C      HXT    .
 APE      HXT    OXT    .      .
 APE      NHO    C      CA     .
 APE      HN     NHO    .      .
 APE      CA     NHO    CB     .
 APE      HA     CA     .      .
 APE      N      CA     H      .
 APE      H2     N      .      .
 APE      H      N      .      .
 APE      CB     CA     CG     .
 APE      HB2    CB     .      .
 APE      HB3    CB     .      .
 APE      CG     CB     CD2    .
 APE      CD2    CG     CE2    .
 APE      HD2    CD2    .      .
 APE      CE2    CD2    CZ     .
 APE      HE2    CE2    .      .
 APE      CZ     CE2    CE1    .
 APE      HZ     CZ     .      .
 APE      CE1    CZ     CD1    .
 APE      HE1    CE1    .      .
 APE      CD1    CE1    HD1    .
 APE      HD1    CD1    .      END
 APE      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
 APE      N      CA        single      1.450    0.020
 APE      H      N         single      1.010    0.020
 APE      H2     N         single      1.010    0.020
 APE      CB     CA        single      1.524    0.020
 APE      CA     NHO       single      1.450    0.020
 APE      HA     CA        single      1.099    0.020
 APE      CG     CB        single      1.511    0.020
 APE      HB2    CB        single      1.092    0.020
 APE      HB3    CB        single      1.092    0.020
 APE      CG     CD1       double      1.390    0.020
 APE      CD2    CG        single      1.390    0.020
 APE      CD1    CE1       single      1.390    0.020
 APE      HD1    CD1       single      1.083    0.020
 APE      CE2    CD2       double      1.390    0.020
 APE      HD2    CD2       single      1.083    0.020
 APE      CE1    CZ        double      1.390    0.020
 APE      HE1    CE1       single      1.083    0.020
 APE      CZ     CE2       single      1.390    0.020
 APE      HE2    CE2       single      1.083    0.020
 APE      HZ     CZ        single      1.083    0.020
 APE      NHO    C         single      1.330    0.020
 APE      HN     NHO       single      1.010    0.020
 APE      C      O         double      1.220    0.020
 APE      OXT    C         single      1.330    0.020
 APE      HXT    OXT       single      0.967    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
 APE      O      C      OXT     119.000    3.000
 APE      O      C      NHO     123.000    3.000
 APE      OXT    C      NHO     120.000    3.000
 APE      C      OXT    HXT     109.470    3.000
 APE      C      NHO    HN      120.000    3.000
 APE      C      NHO    CA      121.500    3.000
 APE      HN     NHO    CA      118.500    3.000
 APE      NHO    CA     HA      108.550    3.000
 APE      NHO    CA     N       109.500    3.000
 APE      NHO    CA     CB      110.000    3.000
 APE      HA     CA     N       109.470    3.000
 APE      HA     CA     CB      108.340    3.000
 APE      N      CA     CB      109.470    3.000
 APE      CA     N      H2      120.000    3.000
 APE      CA     N      H       120.000    3.000
 APE      H2     N      H       120.000    3.000
 APE      CA     CB     HB2     109.470    3.000
 APE      CA     CB     HB3     109.470    3.000
 APE      CA     CB     CG      109.470    3.000
 APE      HB2    CB     HB3     107.900    3.000
 APE      HB2    CB     CG      109.470    3.000
 APE      HB3    CB     CG      109.470    3.000
 APE      CB     CG     CD2     120.000    3.000
 APE      CB     CG     CD1     120.000    3.000
 APE      CD2    CG     CD1     120.000    3.000
 APE      CG     CD2    HD2     120.000    3.000
 APE      CG     CD2    CE2     120.000    3.000
 APE      HD2    CD2    CE2     120.000    3.000
 APE      CD2    CE2    HE2     120.000    3.000
 APE      CD2    CE2    CZ      120.000    3.000
 APE      HE2    CE2    CZ      120.000    3.000
 APE      CE2    CZ     HZ      120.000    3.000
 APE      CE2    CZ     CE1     120.000    3.000
 APE      HZ     CZ     CE1     120.000    3.000
 APE      CZ     CE1    HE1     120.000    3.000
 APE      CZ     CE1    CD1     120.000    3.000
 APE      HE1    CE1    CD1     120.000    3.000
 APE      CE1    CD1    HD1     120.000    3.000
 APE      CE1    CD1    CG      120.000    3.000
 APE      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
 APE      var_1    O      C      OXT    HXT        0.030   20.000   1
 APE      CONST_1  O      C      NHO    CA         0.000    0.000   0
 APE      var_2    C      NHO    CA     CB      -134.996   20.000   3
 APE      var_3    NHO    CA     N      H        -63.938   20.000   1
 APE      var_4    NHO    CA     CB     CG       179.983   20.000   3
 APE      var_5    CA     CB     CG     CD2      -90.267   20.000   2
 APE      CONST_2  CB     CG     CD1    CE1      180.000    0.000   0
 APE      CONST_3  CB     CG     CD2    CE2      180.000    0.000   0
 APE      CONST_4  CG     CD2    CE2    CZ         0.000    0.000   0
 APE      CONST_5  CD2    CE2    CZ     CE1        0.000    0.000   0
 APE      CONST_6  CE2    CZ     CE1    CD1        0.000    0.000   0
 APE      CONST_7  CZ     CE1    CD1    CG         0.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 APE      chir_01  CA     N      CB     NHO       negativ
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
 APE      plan-1    N         0.020
 APE      plan-1    CA        0.020
 APE      plan-1    H         0.020
 APE      plan-1    H2        0.020
 APE      plan-2    CG        0.020
 APE      plan-2    CB        0.020
 APE      plan-2    CD1       0.020
 APE      plan-2    CD2       0.020
 APE      plan-2    CE1       0.020
 APE      plan-2    CE2       0.020
 APE      plan-2    CZ        0.020
 APE      plan-2    HD1       0.020
 APE      plan-2    HD2       0.020
 APE      plan-2    HE1       0.020
 APE      plan-2    HE2       0.020
 APE      plan-2    HZ        0.020
 APE      plan-3    NHO       0.020
 APE      plan-3    CA        0.020
 APE      plan-3    C         0.020
 APE      plan-3    HN        0.020
 APE      plan-4    C         0.020
 APE      plan-4    NHO       0.020
 APE      plan-4    O         0.020
 APE      plan-4    OXT       0.020
 APE      plan-4    HN        0.020
# ------------------------------------------------------
