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
PR9      PR9 'D-PROLINAMIDE                       ' non-polymer        18   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PR9
#
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
 PR9           O      O    O         0.000      0.000    0.000    0.000
 PR9           C      C    C         0.000     -0.678    0.743    0.677
 PR9           NXT    N    NH2       0.000     -0.120    1.826    1.253
 PR9           HXT2   H    H         0.000     -0.683    2.450    1.819
 PR9           HXT1   H    H         0.000      0.864    2.024    1.122
 PR9           CA     C    CH1       0.000     -2.142    0.451    0.880
 PR9           HA     H    H         0.000     -2.423    0.648    1.924
 PR9           CB     C    CH2       0.000     -2.988    1.325   -0.065
 PR9           HB1C   H    H         0.000     -2.360    1.947   -0.706
 PR9           HB2C   H    H         0.000     -3.681    1.961    0.490
 PR9           CG     C    CH2       0.000     -3.785    0.326   -0.934
 PR9           HG1C   H    H         0.000     -3.302    0.126   -1.892
 PR9           HG2C   H    H         0.000     -4.814    0.648   -1.106
 PR9           CD     C    CH2       0.000     -3.782   -0.962   -0.073
 PR9           HD1C   H    H         0.000     -3.911   -1.865   -0.673
 PR9           HD2C   H    H         0.000     -4.538   -0.939    0.715
 PR9           N      N    NH1       0.000     -2.427   -0.960    0.537
 PR9           H      H    H         0.000     -1.825   -1.757    0.688
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
 PR9      O      n/a    C      START
 PR9      C      O      CA     .
 PR9      NXT    C      HXT1   .
 PR9      HXT2   NXT    .      .
 PR9      HXT1   NXT    .      .
 PR9      CA     C      CB     .
 PR9      HA     CA     .      .
 PR9      CB     CA     CG     .
 PR9      HB1C   CB     .      .
 PR9      HB2C   CB     .      .
 PR9      CG     CB     CD     .
 PR9      HG1C   CG     .      .
 PR9      HG2C   CG     .      .
 PR9      CD     CG     N      .
 PR9      HD1C   CD     .      .
 PR9      HD2C   CD     .      .
 PR9      N      CD     H      .
 PR9      H      N      .      END
 PR9      CA     N      .    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
 PR9      CA     N         single      1.450    0.020
 PR9      N      CD        single      1.450    0.020
 PR9      CB     CA        single      1.524    0.020
 PR9      CA     C         single      1.500    0.020
 PR9      CG     CB        single      1.524    0.020
 PR9      CD     CG        single      1.524    0.020
 PR9      C      O         double      1.220    0.020
 PR9      NXT    C         single      1.332    0.020
 PR9      H      N         single      1.010    0.020
 PR9      HA     CA        single      1.099    0.020
 PR9      HD1C   CD        single      1.092    0.020
 PR9      HD2C   CD        single      1.092    0.020
 PR9      HB1C   CB        single      1.092    0.020
 PR9      HB2C   CB        single      1.092    0.020
 PR9      HG1C   CG        single      1.092    0.020
 PR9      HG2C   CG        single      1.092    0.020
 PR9      HXT1   NXT       single      1.010    0.020
 PR9      HXT2   NXT       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
 PR9      O      C      NXT     123.000    3.000
 PR9      O      C      CA      120.500    3.000
 PR9      NXT    C      CA      120.000    3.000
 PR9      C      NXT    HXT2    120.000    3.000
 PR9      C      NXT    HXT1    120.000    3.000
 PR9      HXT2   NXT    HXT1    120.000    3.000
 PR9      C      CA     HA      108.810    3.000
 PR9      C      CA     CB      109.470    3.000
 PR9      C      CA     N       111.600    3.000
 PR9      HA     CA     CB      108.340    3.000
 PR9      HA     CA     N       108.550    3.000
 PR9      CB     CA     N       110.000    3.000
 PR9      CA     CB     HB1C    109.470    3.000
 PR9      CA     CB     HB2C    109.470    3.000
 PR9      CA     CB     CG      111.000    3.000
 PR9      HB1C   CB     HB2C    107.900    3.000
 PR9      HB1C   CB     CG      109.470    3.000
 PR9      HB2C   CB     CG      109.470    3.000
 PR9      CB     CG     HG1C    109.470    3.000
 PR9      CB     CG     HG2C    109.470    3.000
 PR9      CB     CG     CD      111.000    3.000
 PR9      HG1C   CG     HG2C    107.900    3.000
 PR9      HG1C   CG     CD      109.470    3.000
 PR9      HG2C   CG     CD      109.470    3.000
 PR9      CG     CD     HD1C    109.470    3.000
 PR9      CG     CD     HD2C    109.470    3.000
 PR9      CG     CD     N       112.000    3.000
 PR9      HD1C   CD     HD2C    107.900    3.000
 PR9      HD1C   CD     N       109.470    3.000
 PR9      HD2C   CD     N       109.470    3.000
 PR9      CD     N      H       118.500    3.000
 PR9      CD     N      CA      120.000    3.000
 PR9      H      N      CA      118.500    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
 PR9      CONST_1  O      C      NXT    HXT1       0.000    0.000   0
 PR9      var_1    O      C      CA     CB      -100.009   20.000   3
 PR9      var_2    C      CA     N      CD      -150.000   20.000   3
 PR9      var_3    C      CA     CB     CG       120.000   20.000   3
 PR9      var_4    CA     CB     CG     CD        30.000   20.000   3
 PR9      var_5    CB     CG     CD     N        -30.000   20.000   3
 PR9      var_6    CG     CD     N      CA        30.000   20.000   3
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
 PR9      chir_01  CA     C      N      CB        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
 PR9      plan-1    C         0.020
 PR9      plan-1    O         0.020
 PR9      plan-1    CA        0.020
 PR9      plan-1    NXT       0.020
 PR9      plan-1    HXT2      0.020
 PR9      plan-1    HXT1      0.020
 PR9      plan-2    NXT       0.020
 PR9      plan-2    C         0.020
 PR9      plan-2    HXT1      0.020
 PR9      plan-2    HXT2      0.020
 PR9      plan-3    N         0.020
 PR9      plan-3    CA        0.020
 PR9      plan-3    CD        0.020
 PR9      plan-3    H         0.020
# ------------------------------------------------------
