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
CHP      CHP '3-CHLORO-4-HYDROXYPHENYLGLYCINE     ' peptide            20  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CHP
#
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
 CHP           N      N    NH2       0.000      0.000    0.000    0.000
 CHP           HN1    H    H         0.000      0.745   -0.459   -0.511
 CHP           HN2    H    H         0.000      0.054    0.998    0.166
 CHP           CA     C    CH1       0.000     -1.147   -0.774    0.495
 CHP           HA     H    H         0.000     -1.150   -0.761    1.594
 CHP           C1     C    CR6       0.000     -2.425   -0.162   -0.018
 CHP           C6     C    CR16      0.000     -3.374    0.304    0.874
 CHP           H6     H    H         0.000     -3.197    0.229    1.940
 CHP           C5     C    CR16      0.000     -4.545    0.865    0.407
 CHP           H5     H    H         0.000     -5.287    1.230    1.106
 CHP           C4     C    CR6       0.000     -4.771    0.960   -0.958
 CHP           O4     O    OH1       0.000     -5.925    1.512   -1.421
 CHP           HO4    H    H         0.000     -5.802    2.463   -1.538
 CHP           C3     C    CR6       0.000     -3.819    0.491   -1.851
 CHP           C2     C    CR16      0.000     -2.645   -0.065   -1.378
 CHP           HC2    H    H         0.000     -1.897   -0.424   -2.074
 CHP           CL3    CL   CL        0.000     -4.098    0.609   -3.561
 CHP           C      C    C         0.000     -1.040   -2.196    0.010
 CHP           O      O    OC       -0.500     -0.476   -2.444   -1.078
 CHP           OXT    O    OC       -0.500     -1.515   -3.129    0.695
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
 CHP      N      n/a    CA     START
 CHP      HN1    N      .      .
 CHP      HN2    N      .      .
 CHP      CA     N      C      .
 CHP      HA     CA     .      .
 CHP      C1     CA     C6     .
 CHP      C6     C1     C5     .
 CHP      H6     C6     .      .
 CHP      C5     C6     C4     .
 CHP      H5     C5     .      .
 CHP      C4     C5     C3     .
 CHP      O4     C4     HO4    .
 CHP      HO4    O4     .      .
 CHP      C3     C4     CL3    .
 CHP      C2     C3     HC2    .
 CHP      HC2    C2     .      .
 CHP      CL3    C3     .      .
 CHP      C      CA     .      END
 CHP      O      C      .      .
 CHP      OXT    C      .      .
 CHP      C1     C2     .    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
 CHP      CA     N         single      1.450    0.020
 CHP      C      CA        single      1.500    0.020
 CHP      C1     CA        single      1.480    0.020
 CHP      HA     CA        single      1.099    0.020
 CHP      O      C         deloc       1.250    0.020
 CHP      OXT    C         deloc       1.250    0.020
 CHP      C1     C2        double      1.390    0.020
 CHP      C6     C1        single      1.390    0.020
 CHP      C2     C3        single      1.390    0.020
 CHP      HC2    C2        single      1.083    0.020
 CHP      CL3    C3        single      1.795    0.020
 CHP      C3     C4        double      1.487    0.020
 CHP      O4     C4        single      1.362    0.020
 CHP      C4     C5        single      1.390    0.020
 CHP      HO4    O4        single      0.967    0.020
 CHP      C5     C6        double      1.390    0.020
 CHP      H5     C5        single      1.083    0.020
 CHP      H6     C6        single      1.083    0.020
 CHP      HN1    N         single      1.010    0.020
 CHP      HN2    N         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
 CHP      HN1    N      HN2     120.000    3.000
 CHP      HN1    N      CA      120.000    3.000
 CHP      HN2    N      CA      120.000    3.000
 CHP      N      CA     HA      109.470    3.000
 CHP      N      CA     C1      109.470    3.000
 CHP      N      CA     C       109.470    3.000
 CHP      HA     CA     C1      109.470    3.000
 CHP      HA     CA     C       108.810    3.000
 CHP      C1     CA     C       109.500    3.000
 CHP      CA     C1     C6      120.000    3.000
 CHP      CA     C1     C2      120.000    3.000
 CHP      C6     C1     C2      120.000    3.000
 CHP      C1     C6     H6      120.000    3.000
 CHP      C1     C6     C5      120.000    3.000
 CHP      H6     C6     C5      120.000    3.000
 CHP      C6     C5     H5      120.000    3.000
 CHP      C6     C5     C4      120.000    3.000
 CHP      H5     C5     C4      120.000    3.000
 CHP      C5     C4     O4      120.000    3.000
 CHP      C5     C4     C3      120.000    3.000
 CHP      O4     C4     C3      120.000    3.000
 CHP      C4     O4     HO4     109.470    3.000
 CHP      C4     C3     C2      120.000    3.000
 CHP      C4     C3     CL3     120.000    3.000
 CHP      C2     C3     CL3     120.000    3.000
 CHP      C3     C2     HC2     120.000    3.000
 CHP      C3     C2     C1      120.000    3.000
 CHP      HC2    C2     C1      120.000    3.000
 CHP      CA     C      O       118.500    3.000
 CHP      CA     C      OXT     118.500    3.000
 CHP      O      C      OXT     123.000    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
 CHP      var_1    HN2    N      CA     C        175.000   20.000   1
 CHP      var_2    N      CA     C1     C6      -119.988   20.000   1
 CHP      CONST_1  CA     C1     C2     C3       180.000    0.000   0
 CHP      CONST_2  CA     C1     C6     C5       180.000    0.000   0
 CHP      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 CHP      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 CHP      var_3    C5     C4     O4     HO4       89.985   20.000   1
 CHP      CONST_5  C5     C4     C3     CL3      180.000    0.000   0
 CHP      CONST_6  C4     C3     C2     C1         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
 CHP      chir_01  CA     N      C      C1        positiv
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
 CHP      plan-1    N         0.020
 CHP      plan-1    CA        0.020
 CHP      plan-1    HN1       0.020
 CHP      plan-1    HN2       0.020
 CHP      plan-2    C         0.020
 CHP      plan-2    CA        0.020
 CHP      plan-2    O         0.020
 CHP      plan-2    OXT       0.020
 CHP      plan-3    C1        0.020
 CHP      plan-3    CA        0.020
 CHP      plan-3    C2        0.020
 CHP      plan-3    C6        0.020
 CHP      plan-3    C3        0.020
 CHP      plan-3    C4        0.020
 CHP      plan-3    C5        0.020
 CHP      plan-3    HC2       0.020
 CHP      plan-3    CL3       0.020
 CHP      plan-3    O4        0.020
 CHP      plan-3    H5        0.020
 CHP      plan-3    H6        0.020
# ------------------------------------------------------
