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
ARO      ARO 'C-GAMMA-HYDROXY ARGININE            ' peptide            27  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARO
#
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
 ARO           N      N    NH2       0.000      0.000    0.000    0.000
 ARO           HN1    H    H         0.000     -0.459   -0.325    0.563
 ARO           HN2    H    H         0.000      0.459    0.325   -0.563
 ARO           CA     C    CH1       0.000      0.000    0.000    0.000
 ARO           HA     H    H         0.000        NaN      NaN      NaN
 ARO           CB     C    CH2       0.000      0.000    0.000    0.000
 ARO           HB2    H    H         0.000      0.000    0.000    0.000
 ARO           HB3    H    H         0.000      0.000    0.000    0.000
 ARO           CG     C    CH1       0.000      0.000    0.000    0.000
 ARO           HG     H    H         0.000        NaN      NaN      NaN
 ARO           OH     O    OH1       0.000      0.000    0.000    0.000
 ARO           HH     H    H         0.000      0.000    0.912    0.000
 ARO           CD     C    CH2       0.000      0.000    0.000    0.000
 ARO           HD2    H    H         0.000      0.000    0.000    0.000
 ARO           HD3    H    H         0.000      0.000    0.000    0.000
 ARO           NE     N    NH1       0.000      0.000    0.000    0.000
 ARO           HNE    H    H         0.000        NaN      NaN      NaN
 ARO           CZ     C    C         0.000      0.000    0.000    0.000
 ARO           NH2    N    NH2       1.000      0.000    0.000    0.000
 ARO           HH22   H    H         0.000      0.875    0.000    0.000
 ARO           HH21   H    H         0.000      0.875    0.000    0.000
 ARO           NH1    N    NH2       0.000      0.000    0.000    0.000
 ARO           HH12   H    H         0.000      0.875    0.000    0.000
 ARO           HH11   H    H         0.000      0.875    0.000    0.000
 ARO           C      C    C         0.000      0.000    0.000    0.000
 ARO           O      O    OC       -0.500      0.000    0.000    0.000
 ARO           OXT    O    OC       -0.500      0.000    0.000    0.000
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
 ARO      N      n/a    CA     START
 ARO      HN1    N      .      .
 ARO      HN2    N      .      .
 ARO      CA     N      C      .
 ARO      HA     CA     .      .
 ARO      CB     CA     CG     .
 ARO      HB2    CB     .      .
 ARO      HB3    CB     .      .
 ARO      CG     CB     CD     .
 ARO      HG     CG     .      .
 ARO      OH     CG     HH     .
 ARO      HH     OH     .      .
 ARO      CD     CG     NE     .
 ARO      HD2    CD     .      .
 ARO      HD3    CD     .      .
 ARO      NE     CD     CZ     .
 ARO      HNE    NE     .      .
 ARO      CZ     NE     NH1    .
 ARO      NH2    CZ     HH21   .
 ARO      HH22   NH2    .      .
 ARO      HH21   NH2    .      .
 ARO      NH1    CZ     HH11   .
 ARO      HH12   NH1    .      .
 ARO      HH11   NH1    .      .
 ARO      C      CA     .      END
 ARO      O      C      .      .
 ARO      OXT    C      .      .
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
 ARO      CA     N         single      1.450    0.020
 ARO      C      CA        single      1.500    0.020
 ARO      CB     CA        single      1.524    0.020
 ARO      HA     CA        single      1.099    0.020
 ARO      O      C         deloc       1.250    0.020
 ARO      OXT    C         deloc       1.250    0.020
 ARO      CG     CB        single      1.524    0.020
 ARO      HB2    CB        single      1.092    0.020
 ARO      HB3    CB        single      1.092    0.020
 ARO      OH     CG        single      1.432    0.020
 ARO      CD     CG        single      1.524    0.020
 ARO      HG     CG        single      1.099    0.020
 ARO      HH     OH        single      0.967    0.020
 ARO      NE     CD        single      1.450    0.020
 ARO      HD2    CD        single      1.092    0.020
 ARO      HD3    CD        single      1.092    0.020
 ARO      CZ     NE        single      1.330    0.020
 ARO      NH1    CZ        single      1.332    0.020
 ARO      NH2    CZ        double      1.332    0.020
 ARO      HN1    N         single      1.010    0.020
 ARO      HN2    N         single      1.010    0.020
 ARO      HNE    NE        single      1.010    0.020
 ARO      HH11   NH1       single      1.010    0.020
 ARO      HH12   NH1       single      1.010    0.020
 ARO      HH21   NH2       single      1.010    0.020
 ARO      HH22   NH2       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
 ARO      HN1    N      HN2     120.000    3.000
 ARO      HN1    N      CA      120.000    3.000
 ARO      HN2    N      CA      120.000    3.000
 ARO      N      CA     HA      109.470    3.000
 ARO      N      CA     CB      109.470    3.000
 ARO      N      CA     C       109.470    3.000
 ARO      HA     CA     CB      108.340    3.000
 ARO      HA     CA     C       108.810    3.000
 ARO      CB     CA     C       109.470    3.000
 ARO      CA     CB     HB2     109.470    3.000
 ARO      CA     CB     HB3     109.470    3.000
 ARO      CA     CB     CG      111.000    3.000
 ARO      HB2    CB     HB3     107.900    3.000
 ARO      HB2    CB     CG      109.470    3.000
 ARO      HB3    CB     CG      109.470    3.000
 ARO      CB     CG     HG      108.340    3.000
 ARO      CB     CG     OH      109.470    3.000
 ARO      CB     CG     CD      109.470    3.000
 ARO      HG     CG     OH      109.470    3.000
 ARO      HG     CG     CD      108.340    3.000
 ARO      OH     CG     CD      109.470    3.000
 ARO      CG     OH     HH      109.470    3.000
 ARO      CG     CD     HD2     109.470    3.000
 ARO      CG     CD     HD3     109.470    3.000
 ARO      CG     CD     NE      110.000    3.000
 ARO      HD2    CD     HD3     107.900    3.000
 ARO      HD2    CD     NE      109.470    3.000
 ARO      HD3    CD     NE      109.470    3.000
 ARO      CD     NE     HNE     118.500    3.000
 ARO      CD     NE     CZ      121.500    3.000
 ARO      HNE    NE     CZ      120.000    3.000
 ARO      NE     CZ     NH2     120.000    3.000
 ARO      NE     CZ     NH1     120.000    3.000
 ARO      NH2    CZ     NH1     120.000    3.000
 ARO      CZ     NH2    HH22    120.000    3.000
 ARO      CZ     NH2    HH21    120.000    3.000
 ARO      HH22   NH2    HH21    120.000    3.000
 ARO      CZ     NH1    HH12    120.000    3.000
 ARO      CZ     NH1    HH11    120.000    3.000
 ARO      HH12   NH1    HH11    120.000    3.000
 ARO      CA     C      O       118.500    3.000
 ARO      CA     C      OXT     118.500    3.000
 ARO      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
 ARO      var_1    HN2    N      CA     C        175.000   20.000   1
 ARO      var_2    N      CA     CB     CG         0.000   20.000   3
 ARO      var_3    CA     CB     CG     CD         0.000   20.000   3
 ARO      var_4    CB     CG     OH     HH         0.000   20.000   1
 ARO      var_5    CB     CG     CD     NE         0.000   20.000   3
 ARO      var_6    CG     CD     NE     CZ         0.000   20.000   3
 ARO      CONST_1  CD     NE     CZ     NH1        0.000    0.000   0
 ARO      CONST_2  NE     CZ     NH2    HH21     180.000    0.000   0
 ARO      CONST_3  NE     CZ     NH1    HH11     180.000    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
 ARO      chir_01  CA     N      C      CB        positiv
 ARO      chir_02  CG     CB     OH     CD        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
 ARO      plan-1    N         0.020
 ARO      plan-1    CA        0.020
 ARO      plan-1    HN1       0.020
 ARO      plan-1    HN2       0.020
 ARO      plan-2    C         0.020
 ARO      plan-2    CA        0.020
 ARO      plan-2    O         0.020
 ARO      plan-2    OXT       0.020
 ARO      plan-3    NE        0.020
 ARO      plan-3    CD        0.020
 ARO      plan-3    CZ        0.020
 ARO      plan-3    HNE       0.020
 ARO      plan-4    CZ        0.020
 ARO      plan-4    NE        0.020
 ARO      plan-4    NH1       0.020
 ARO      plan-4    NH2       0.020
 ARO      plan-4    HH21      0.020
 ARO      plan-4    HH22      0.020
 ARO      plan-4    HNE       0.020
 ARO      plan-4    HH12      0.020
 ARO      plan-4    HH11      0.020
 ARO      plan-5    NH1       0.020
 ARO      plan-5    CZ        0.020
 ARO      plan-5    HH11      0.020
 ARO      plan-5    HH12      0.020
# ------------------------------------------------------
