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
R2P      R2P '(2R)-2-amino-3-(4-hydroxy-1,2,5-thia' peptide            18  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R2P
#
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
 R2P           N      N    NH2       0.000      0.000    0.000    0.000
 R2P           HN1    H    H         0.000      0.915    0.331    0.281
 R2P           HN2    H    H         0.000     -0.484    0.464   -0.759
 R2P           CA     C    CH1       0.000     -0.619   -1.143    0.686
 R2P           HA     H    H         0.000     -0.887   -1.912   -0.051
 R2P           CB     C    CH2       0.000     -1.879   -0.676    1.418
 R2P           HB     H    H         0.000     -1.626    0.149    2.087
 R2P           HBA    H    H         0.000     -2.289   -1.504    2.000
 R2P           CG     C    CR5       0.000     -2.901   -0.214    0.411
 R2P           ND1    N    NRD5      0.000     -3.781   -1.019   -0.106
 R2P           CD2    C    CR5       0.000     -2.969    1.096   -0.026
 R2P           OD2    O    OH1       0.000     -2.132    2.078    0.403
 R2P           HOD2   H    H         0.000     -2.388    2.580    1.165
 R2P           NE2    N    NRD5      0.000     -3.928    1.287   -0.899
 R2P           SE1    S    S2        0.000     -4.678   -0.218   -1.103
 R2P           C      C    C         0.000      0.355   -1.718    1.682
 R2P           O      O    OC       -0.500      1.315   -1.028    2.089
 R2P           OXT    O    OC       -0.500      0.203   -2.887    2.101
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
 R2P      N      n/a    CA     START
 R2P      HN1    N      .      .
 R2P      HN2    N      .      .
 R2P      CA     N      C      .
 R2P      HA     CA     .      .
 R2P      CB     CA     CG     .
 R2P      HB     CB     .      .
 R2P      HBA    CB     .      .
 R2P      CG     CB     CD2    .
 R2P      ND1    CG     .      .
 R2P      CD2    CG     NE2    .
 R2P      OD2    CD2    HOD2   .
 R2P      HOD2   OD2    .      .
 R2P      NE2    CD2    SE1    .
 R2P      SE1    NE2    .      .
 R2P      C      CA     .      END
 R2P      O      C      .      .
 R2P      OXT    C      .      .
 R2P      ND1    SE1    .    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
 R2P      ND1    SE1       single      1.702    0.020
 R2P      ND1    CG        double      1.350    0.020
 R2P      CA     N         single      1.450    0.020
 R2P      C      CA        single      1.500    0.020
 R2P      CB     CA        single      1.524    0.020
 R2P      O      C         deloc       1.250    0.020
 R2P      OXT    C         deloc       1.250    0.020
 R2P      OD2    CD2       single      1.480    0.020
 R2P      NE2    CD2       double      1.350    0.020
 R2P      CD2    CG        single      1.490    0.020
 R2P      SE1    NE2       single      1.702    0.020
 R2P      CG     CB        single      1.510    0.020
 R2P      HA     CA        single      1.099    0.020
 R2P      HOD2   OD2       single      0.967    0.020
 R2P      HB     CB        single      1.092    0.020
 R2P      HBA    CB        single      1.092    0.020
 R2P      HN1    N         single      1.010    0.020
 R2P      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
 R2P      HN1    N      HN2     120.000    3.000
 R2P      HN1    N      CA      120.000    3.000
 R2P      HN2    N      CA      120.000    3.000
 R2P      N      CA     HA      109.470    3.000
 R2P      N      CA     CB      109.470    3.000
 R2P      N      CA     C       109.470    3.000
 R2P      HA     CA     CB      108.340    3.000
 R2P      HA     CA     C       108.810    3.000
 R2P      CB     CA     C       109.470    3.000
 R2P      CA     CB     HB      109.470    3.000
 R2P      CA     CB     HBA     109.470    3.000
 R2P      CA     CB     CG      109.470    3.000
 R2P      HB     CB     HBA     107.900    3.000
 R2P      HB     CB     CG      109.470    3.000
 R2P      HBA    CB     CG      109.470    3.000
 R2P      CB     CG     ND1     126.000    3.000
 R2P      CB     CG     CD2     126.000    3.000
 R2P      ND1    CG     CD2     108.000    3.000
 R2P      CG     ND1    SE1     108.000    3.000
 R2P      CG     CD2    OD2     108.000    3.000
 R2P      CG     CD2    NE2     108.000    3.000
 R2P      OD2    CD2    NE2     108.000    3.000
 R2P      CD2    OD2    HOD2    120.000    3.000
 R2P      CD2    NE2    SE1     108.000    3.000
 R2P      NE2    SE1    ND1      97.125    3.000
 R2P      CA     C      O       118.500    3.000
 R2P      CA     C      OXT     118.500    3.000
 R2P      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
 R2P      var_1    HN2    N      CA     C        175.000   20.000   1
 R2P      var_2    N      CA     CB     CG        65.000   20.000   3
 R2P      var_3    CA     CB     CG     CD2      -90.026   20.000   2
 R2P      CONST_1  CB     CG     ND1    SE1      180.000    0.000   0
 R2P      CONST_2  CG     ND1    SE1    NE2        0.000    0.000   0
 R2P      CONST_3  CB     CG     CD2    NE2      180.000    0.000   0
 R2P      var_4    CG     CD2    OD2    HOD2     -90.036   20.000   1
 R2P      CONST_4  CG     CD2    NE2    SE1        0.000    0.000   0
 R2P      CONST_5  CD2    NE2    SE1    ND1        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
 R2P      chir_01  CA     N      C      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
 R2P      plan-1    ND1       0.020
 R2P      plan-1    SE1       0.020
 R2P      plan-1    CG        0.020
 R2P      plan-1    CD2       0.020
 R2P      plan-1    NE2       0.020
 R2P      plan-1    OD2       0.020
 R2P      plan-1    CB        0.020
 R2P      plan-2    N         0.020
 R2P      plan-2    CA        0.020
 R2P      plan-2    HN1       0.020
 R2P      plan-2    HN2       0.020
 R2P      plan-3    C         0.020
 R2P      plan-3    CA        0.020
 R2P      plan-3    O         0.020
 R2P      plan-3    OXT       0.020
# ------------------------------------------------------
