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
SUI      SUI '(3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)AC' non-polymer        19  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SUI
#
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
 SUI           OXT    O    OC       -0.500      0.000    0.000    0.000
 SUI           C      C    C         0.000     -1.197    0.162    0.325
 SUI           O      O    OC       -0.500     -1.607    1.296    0.658
 SUI           C2A    C    CH2       0.000     -2.145   -1.009    0.316
 SUI           H2A    H    H         0.000     -1.784   -1.774    1.008
 SUI           H2B    H    H         0.000     -2.198   -1.427   -0.691
 SUI           N2     N    N         0.000     -3.476   -0.562    0.732
 SUI           CG     C    C         0.000     -4.395   -0.121   -0.135
 SUI           OD     O    O         0.000     -4.246   -0.037   -1.336
 SUI           CB     C    CH2       0.000     -5.651    0.257    0.620
 SUI           HB2    H    H         0.000     -6.512   -0.346    0.322
 SUI           HB1    H    H         0.000     -5.896    1.316    0.513
 SUI           C1     C    C         0.000     -3.875   -0.564    2.013
 SUI           O1     O    O         0.000     -3.203   -0.923    2.956
 SUI           C1A    C    CH1       0.000     -5.293   -0.044    2.089
 SUI           H1A    H    H         0.000     -5.964   -0.811    2.500
 SUI           N      N    NH2       0.000     -5.352    1.180    2.898
 SUI           H      H    H         0.000     -6.031    1.266    3.645
 SUI           HN     H    H         0.000     -4.715    1.946    2.714
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
 SUI      OXT    n/a    C      START
 SUI      C      OXT    C2A    .
 SUI      O      C      .      .
 SUI      C2A    C      N2     .
 SUI      H2A    C2A    .      .
 SUI      H2B    C2A    .      .
 SUI      N2     C2A    C1     .
 SUI      CG     N2     CB     .
 SUI      OD     CG     .      .
 SUI      CB     CG     HB1    .
 SUI      HB2    CB     .      .
 SUI      HB1    CB     .      .
 SUI      C1     N2     C1A    .
 SUI      O1     C1     .      .
 SUI      C1A    C1     N      .
 SUI      H1A    C1A    .      .
 SUI      N      C1A    HN     .
 SUI      H      N      .      .
 SUI      HN     N      .      END
 SUI      C1A    CB     .    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
 SUI      N      C1A       single      1.450    0.020
 SUI      HN     N         single      1.010    0.020
 SUI      H      N         single      1.010    0.020
 SUI      C1A    CB        single      1.524    0.020
 SUI      C1A    C1        single      1.500    0.020
 SUI      H1A    C1A       single      1.099    0.020
 SUI      CB     CG        single      1.510    0.020
 SUI      HB1    CB        single      1.092    0.020
 SUI      HB2    CB        single      1.092    0.020
 SUI      OD     CG        double      1.220    0.020
 SUI      CG     N2        single      1.330    0.020
 SUI      O1     C1        double      1.220    0.020
 SUI      C1     N2        single      1.330    0.020
 SUI      N2     C2A       single      1.455    0.020
 SUI      C2A    C         single      1.510    0.020
 SUI      H2A    C2A       single      1.092    0.020
 SUI      H2B    C2A       single      1.092    0.020
 SUI      O      C         deloc       1.250    0.020
 SUI      C      OXT       deloc       1.250    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
 SUI      OXT    C      O       123.000    3.000
 SUI      OXT    C      C2A     118.500    3.000
 SUI      O      C      C2A     118.500    3.000
 SUI      C      C2A    H2A     109.470    3.000
 SUI      C      C2A    H2B     109.470    3.000
 SUI      C      C2A    N2      109.500    3.000
 SUI      H2A    C2A    H2B     107.900    3.000
 SUI      H2A    C2A    N2      109.470    3.000
 SUI      H2B    C2A    N2      109.470    3.000
 SUI      C2A    N2     CG      127.000    3.000
 SUI      C2A    N2     C1      127.000    3.000
 SUI      CG     N2     C1      120.000    3.000
 SUI      N2     CG     OD      123.000    3.000
 SUI      N2     CG     CB      116.500    3.000
 SUI      OD     CG     CB      120.500    3.000
 SUI      CG     CB     HB2     109.470    3.000
 SUI      CG     CB     HB1     109.470    3.000
 SUI      CG     CB     C1A     109.470    3.000
 SUI      HB2    CB     HB1     107.900    3.000
 SUI      HB2    CB     C1A     109.470    3.000
 SUI      HB1    CB     C1A     109.470    3.000
 SUI      N2     C1     O1      123.000    3.000
 SUI      N2     C1     C1A     116.500    3.000
 SUI      O1     C1     C1A     120.500    3.000
 SUI      C1     C1A    H1A     108.810    3.000
 SUI      C1     C1A    N       109.470    3.000
 SUI      C1     C1A    CB      109.470    3.000
 SUI      H1A    C1A    N       109.470    3.000
 SUI      H1A    C1A    CB      108.340    3.000
 SUI      N      C1A    CB      109.470    3.000
 SUI      C1A    N      H       120.000    3.000
 SUI      C1A    N      HN      120.000    3.000
 SUI      H      N      HN      120.000    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
 SUI      var_1    OXT    C      C2A    N2      -179.996   20.000   3
 SUI      var_2    C      C2A    N2     C1       -90.177   20.000   1
 SUI      CONST_1  C2A    N2     CG     CB       180.000    0.000   0
 SUI      var_3    N2     CG     CB     C1A        0.000   20.000   3
 SUI      CONST_2  C2A    N2     C1     C1A      180.000    0.000   0
 SUI      var_4    N2     C1     C1A    N       -120.000   20.000   3
 SUI      var_5    C1     C1A    CB     CG         0.000   20.000   3
 SUI      var_6    C1     C1A    N      HN        50.262   20.000   1
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
 SUI      chir_01  C1A    N      CB     C1        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
 SUI      plan-1    N         0.020
 SUI      plan-1    C1A       0.020
 SUI      plan-1    HN        0.020
 SUI      plan-1    H         0.020
 SUI      plan-2    CG        0.020
 SUI      plan-2    CB        0.020
 SUI      plan-2    OD        0.020
 SUI      plan-2    N2        0.020
 SUI      plan-3    C1        0.020
 SUI      plan-3    C1A       0.020
 SUI      plan-3    O1        0.020
 SUI      plan-3    N2        0.020
 SUI      plan-4    N2        0.020
 SUI      plan-4    CG        0.020
 SUI      plan-4    C1        0.020
 SUI      plan-4    C2A       0.020
 SUI      plan-5    C         0.020
 SUI      plan-5    C2A       0.020
 SUI      plan-5    O         0.020
 SUI      plan-5    OXT       0.020
# ------------------------------------------------------
