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
HOX      HOX '4-amino-L-phenylalanine             ' peptide            24  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HOX
#
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
 HOX           N      N    NH2       0.000      0.000    0.000    0.000
 HOX           HN1    H    H         0.000      0.987   -0.184    0.135
 HOX           HN2    H    H         0.000     -0.575   -0.693   -0.465
 HOX           CA     C    CH1       0.000     -0.592    1.259    0.473
 HOX           HA     H    H         0.000     -0.943    1.845   -0.387
 HOX           CB     C    CH2       0.000     -1.773    0.951    1.397
 HOX           HB     H    H         0.000     -2.156    1.882    1.819
 HOX           HBA    H    H         0.000     -1.442    0.295    2.205
 HOX           CG     C    CR6       0.000     -2.862    0.270    0.609
 HOX           CD2    C    CR16      0.000     -2.881   -1.109    0.507
 HOX           HD2    H    H         0.000     -2.113   -1.697    0.994
 HOX           CE2    C    CR16      0.000     -3.877   -1.737   -0.214
 HOX           HE2    H    H         0.000     -3.889   -2.817   -0.295
 HOX           CZ     C    CR6       0.000     -4.862   -0.982   -0.836
 HOX           NZ     N    NH2       0.000     -5.871   -1.614   -1.567
 HOX           HNZ2   H    H         0.000     -5.896   -2.628   -1.651
 HOX           HNZ1   H    H         0.000     -6.599   -1.071   -2.027
 HOX           CE1    C    CR16      0.000     -4.837    0.404   -0.738
 HOX           HE1    H    H         0.000     -5.601    0.995   -1.227
 HOX           CD1    C    CR16      0.000     -3.838    1.025   -0.015
 HOX           HD1    H    H         0.000     -3.819    2.105    0.062
 HOX           C      C    C         0.000      0.445    2.048    1.230
 HOX           O      O    OC       -0.500      1.455    1.473    1.692
 HOX           OXT    O    OC       -0.500      0.297    3.280    1.393
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
 HOX      N      n/a    CA     START
 HOX      HN1    N      .      .
 HOX      HN2    N      .      .
 HOX      CA     N      C      .
 HOX      HA     CA     .      .
 HOX      CB     CA     CG     .
 HOX      HB     CB     .      .
 HOX      HBA    CB     .      .
 HOX      CG     CB     CD2    .
 HOX      CD2    CG     CE2    .
 HOX      HD2    CD2    .      .
 HOX      CE2    CD2    CZ     .
 HOX      HE2    CE2    .      .
 HOX      CZ     CE2    CE1    .
 HOX      NZ     CZ     HNZ1   .
 HOX      HNZ2   NZ     .      .
 HOX      HNZ1   NZ     .      .
 HOX      CE1    CZ     CD1    .
 HOX      HE1    CE1    .      .
 HOX      CD1    CE1    HD1    .
 HOX      HD1    CD1    .      .
 HOX      C      CA     .      END
 HOX      O      C      .      .
 HOX      OXT    C      .      .
 HOX      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
 HOX      O      C         deloc       1.250    0.020
 HOX      C      CA        single      1.500    0.020
 HOX      OXT    C         deloc       1.250    0.020
 HOX      CA     N         single      1.450    0.020
 HOX      CB     CA        single      1.524    0.020
 HOX      HA     CA        single      1.099    0.020
 HOX      CG     CB        single      1.511    0.020
 HOX      HB     CB        single      1.092    0.020
 HOX      HBA    CB        single      1.092    0.020
 HOX      CG     CD1       double      1.390    0.020
 HOX      CD2    CG        single      1.390    0.020
 HOX      CE1    CZ        double      1.390    0.020
 HOX      CZ     CE2       single      1.390    0.020
 HOX      NZ     CZ        single      1.355    0.020
 HOX      CD1    CE1       single      1.390    0.020
 HOX      HD1    CD1       single      1.083    0.020
 HOX      CE2    CD2       double      1.390    0.020
 HOX      HD2    CD2       single      1.083    0.020
 HOX      HE1    CE1       single      1.083    0.020
 HOX      HE2    CE2       single      1.083    0.020
 HOX      HN1    N         single      1.010    0.020
 HOX      HN2    N         single      1.010    0.020
 HOX      HNZ1   NZ        single      1.010    0.020
 HOX      HNZ2   NZ        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
 HOX      HN1    N      HN2     120.000    3.000
 HOX      HN1    N      CA      120.000    3.000
 HOX      HN2    N      CA      120.000    3.000
 HOX      N      CA     HA      109.470    3.000
 HOX      N      CA     CB      109.470    3.000
 HOX      N      CA     C       109.470    3.000
 HOX      HA     CA     CB      108.340    3.000
 HOX      HA     CA     C       108.810    3.000
 HOX      CB     CA     C       109.470    3.000
 HOX      CA     CB     HB      109.470    3.000
 HOX      CA     CB     HBA     109.470    3.000
 HOX      CA     CB     CG      109.470    3.000
 HOX      HB     CB     HBA     107.900    3.000
 HOX      HB     CB     CG      109.470    3.000
 HOX      HBA    CB     CG      109.470    3.000
 HOX      CB     CG     CD2     120.000    3.000
 HOX      CB     CG     CD1     120.000    3.000
 HOX      CD2    CG     CD1     120.000    3.000
 HOX      CG     CD2    HD2     120.000    3.000
 HOX      CG     CD2    CE2     120.000    3.000
 HOX      HD2    CD2    CE2     120.000    3.000
 HOX      CD2    CE2    HE2     120.000    3.000
 HOX      CD2    CE2    CZ      120.000    3.000
 HOX      HE2    CE2    CZ      120.000    3.000
 HOX      CE2    CZ     NZ      120.000    3.000
 HOX      CE2    CZ     CE1     120.000    3.000
 HOX      NZ     CZ     CE1     120.000    3.000
 HOX      CZ     NZ     HNZ2    120.000    3.000
 HOX      CZ     NZ     HNZ1    120.000    3.000
 HOX      HNZ2   NZ     HNZ1    120.000    3.000
 HOX      CZ     CE1    HE1     120.000    3.000
 HOX      CZ     CE1    CD1     120.000    3.000
 HOX      HE1    CE1    CD1     120.000    3.000
 HOX      CE1    CD1    HD1     120.000    3.000
 HOX      CE1    CD1    CG      120.000    3.000
 HOX      HD1    CD1    CG      120.000    3.000
 HOX      CA     C      O       118.500    3.000
 HOX      CA     C      OXT     118.500    3.000
 HOX      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
 HOX      var_1    HN2    N      CA     C        175.000   20.000   1
 HOX      var_2    N      CA     CB     CG       -64.996   20.000   3
 HOX      var_3    CA     CB     CG     CD2       89.975   20.000   2
 HOX      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 HOX      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 HOX      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 HOX      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 HOX      CONST_5  CE2    CZ     NZ     HNZ1     180.000    0.000   0
 HOX      CONST_6  CE2    CZ     CE1    CD1        0.000    0.000   0
 HOX      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
 HOX      chir_01  CA     C      N      CB        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
 HOX      plan-1    C         0.020
 HOX      plan-1    O         0.020
 HOX      plan-1    OXT       0.020
 HOX      plan-1    CA        0.020
 HOX      plan-2    N         0.020
 HOX      plan-2    CA        0.020
 HOX      plan-2    HN1       0.020
 HOX      plan-2    HN2       0.020
 HOX      plan-3    CG        0.020
 HOX      plan-3    CB        0.020
 HOX      plan-3    CD1       0.020
 HOX      plan-3    CD2       0.020
 HOX      plan-3    CZ        0.020
 HOX      plan-3    CE1       0.020
 HOX      plan-3    CE2       0.020
 HOX      plan-3    NZ        0.020
 HOX      plan-3    HD1       0.020
 HOX      plan-3    HD2       0.020
 HOX      plan-3    HE1       0.020
 HOX      plan-3    HE2       0.020
 HOX      plan-3    HNZ2      0.020
 HOX      plan-3    HNZ1      0.020
 HOX      plan-4    NZ        0.020
 HOX      plan-4    CZ        0.020
 HOX      plan-4    HNZ1      0.020
 HOX      plan-4    HNZ2      0.020
# ------------------------------------------------------
