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
SUG      SUG 'N~2~-(3-CARBOXYPROPANOYL)-L-ARGININE' non-polymer        35  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SUG
#
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
 SUG           OXT    O    O         0.000      0.000    0.000    0.000
 SUG           CV     C    C         0.000     -1.118    0.033   -0.468
 SUG           CW     C    CH2       0.000     -1.452    1.022   -1.555
 SUG           HW1    H    H         0.000     -2.257    1.677   -1.216
 SUG           HW2    H    H         0.000     -1.775    0.484   -2.449
 SUG           CX     C    CH2       0.000     -0.214    1.859   -1.881
 SUG           HX1    H    H         0.000      0.590    1.202   -2.219
 SUG           HX2    H    H         0.000      0.108    2.395   -0.985
 SUG           CY     C    C         0.000     -0.547    2.848   -2.967
 SUG           OD2    O    OC       -0.500      0.330    3.635   -3.387
 SUG           OD1    O    OC       -0.500     -1.700    2.882   -3.450
 SUG           N      N    NH1       0.000     -2.063   -0.816   -0.016
 SUG           HN     H    H         0.000     -2.994   -0.789   -0.406
 SUG           CA     C    CH1       0.000     -1.739   -1.777    1.040
 SUG           HA     H    H         0.000     -1.023   -1.324    1.741
 SUG           C      C    C         0.000     -1.129   -3.012    0.427
 SUG           O      O    OC       -0.500     -0.975   -3.083   -0.813
 SUG           O2     O    OC       -0.500     -0.776   -3.964    1.157
 SUG           CB     C    CH2       0.000     -3.016   -2.159    1.792
 SUG           HB1    H    H         0.000     -2.790   -2.942    2.519
 SUG           HB2    H    H         0.000     -3.759   -2.527    1.082
 SUG           CG     C    CH2       0.000     -3.567   -0.930    2.518
 SUG           HG1    H    H         0.000     -3.792   -0.148    1.790
 SUG           HG2    H    H         0.000     -2.822   -0.563    3.227
 SUG           CD     C    CH2       0.000     -4.844   -1.312    3.269
 SUG           HD1    H    H         0.000     -4.617   -2.095    3.996
 SUG           HD2A   H    H         0.000     -5.587   -1.680    2.559
 SUG           NE     N    NH1       0.000     -5.372   -0.136    3.965
 SUG           HNE    H    H         0.000     -4.891    0.750    3.895
 SUG           CZ     C    C         0.000     -6.521   -0.237    4.711
 SUG           NH2    N    NH2       0.000     -7.017    0.867    5.364
 SUG           HH22   H    H         0.000     -6.543    1.766    5.303
 SUG           HH21   H    H         0.000     -7.868    0.805    5.920
 SUG           NH1    N    N         0.000     -7.142   -1.379    4.801
 SUG           HH1    H    H         0.000     -6.807   -2.160    4.350
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
 SUG      OXT    n/a    CV     START
 SUG      CV     OXT    N      .
 SUG      CW     CV     CX     .
 SUG      HW1    CW     .      .
 SUG      HW2    CW     .      .
 SUG      CX     CW     CY     .
 SUG      HX1    CX     .      .
 SUG      HX2    CX     .      .
 SUG      CY     CX     OD1    .
 SUG      OD2    CY     .      .
 SUG      OD1    CY     .      .
 SUG      N      CV     CA     .
 SUG      HN     N      .      .
 SUG      CA     N      CB     .
 SUG      HA     CA     .      .
 SUG      C      CA     O2     .
 SUG      O      C      .      .
 SUG      O2     C      .      .
 SUG      CB     CA     CG     .
 SUG      HB1    CB     .      .
 SUG      HB2    CB     .      .
 SUG      CG     CB     CD     .
 SUG      HG1    CG     .      .
 SUG      HG2    CG     .      .
 SUG      CD     CG     NE     .
 SUG      HD1    CD     .      .
 SUG      HD2A   CD     .      .
 SUG      NE     CD     CZ     .
 SUG      HNE    NE     .      .
 SUG      CZ     NE     NH1    .
 SUG      NH2    CZ     HH21   .
 SUG      HH22   NH2    .      .
 SUG      HH21   NH2    .      .
 SUG      NH1    CZ     HH1    .
 SUG      HH1    NH1    .      END
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
 SUG      O2     C         deloc       1.250    0.020
 SUG      CA     N         single      1.450    0.020
 SUG      N      CV        single      1.330    0.020
 SUG      HN     N         single      1.010    0.020
 SUG      CB     CA        single      1.524    0.020
 SUG      C      CA        single      1.500    0.020
 SUG      HA     CA        single      1.099    0.020
 SUG      CG     CB        single      1.524    0.020
 SUG      HB1    CB        single      1.092    0.020
 SUG      HB2    CB        single      1.092    0.020
 SUG      CD     CG        single      1.524    0.020
 SUG      HG1    CG        single      1.092    0.020
 SUG      HG2    CG        single      1.092    0.020
 SUG      NE     CD        single      1.450    0.020
 SUG      HD1    CD        single      1.092    0.020
 SUG      HD2A   CD        single      1.092    0.020
 SUG      CZ     NE        single      1.330    0.020
 SUG      HNE    NE        single      1.010    0.020
 SUG      NH1    CZ        double      1.260    0.020
 SUG      NH2    CZ        single      1.332    0.020
 SUG      HH1    NH1       single      0.954    0.020
 SUG      HH21   NH2       single      1.010    0.020
 SUG      HH22   NH2       single      1.010    0.020
 SUG      O      C         deloc       1.250    0.020
 SUG      CX     CW        single      1.524    0.020
 SUG      CW     CV        single      1.510    0.020
 SUG      HW1    CW        single      1.092    0.020
 SUG      HW2    CW        single      1.092    0.020
 SUG      CY     CX        single      1.510    0.020
 SUG      HX1    CX        single      1.092    0.020
 SUG      HX2    CX        single      1.092    0.020
 SUG      OD1    CY        deloc       1.250    0.020
 SUG      OD2    CY        deloc       1.250    0.020
 SUG      CV     OXT       double      1.220    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
 SUG      OXT    CV     CW      120.500    3.000
 SUG      OXT    CV     N       123.000    3.000
 SUG      CW     CV     N       116.500    3.000
 SUG      CV     CW     HW1     109.470    3.000
 SUG      CV     CW     HW2     109.470    3.000
 SUG      CV     CW     CX      109.470    3.000
 SUG      HW1    CW     HW2     107.900    3.000
 SUG      HW1    CW     CX      109.470    3.000
 SUG      HW2    CW     CX      109.470    3.000
 SUG      CW     CX     HX1     109.470    3.000
 SUG      CW     CX     HX2     109.470    3.000
 SUG      CW     CX     CY      109.470    3.000
 SUG      HX1    CX     HX2     107.900    3.000
 SUG      HX1    CX     CY      109.470    3.000
 SUG      HX2    CX     CY      109.470    3.000
 SUG      CX     CY     OD2     118.500    3.000
 SUG      CX     CY     OD1     118.500    3.000
 SUG      OD2    CY     OD1     123.000    3.000
 SUG      CV     N      HN      120.000    3.000
 SUG      CV     N      CA      121.500    3.000
 SUG      HN     N      CA      118.500    3.000
 SUG      N      CA     HA      108.550    3.000
 SUG      N      CA     C       111.600    3.000
 SUG      N      CA     CB      110.000    3.000
 SUG      HA     CA     C       108.810    3.000
 SUG      HA     CA     CB      108.340    3.000
 SUG      C      CA     CB      109.470    3.000
 SUG      CA     C      O       118.500    3.000
 SUG      CA     C      O2      118.500    3.000
 SUG      O      C      O2      123.000    3.000
 SUG      CA     CB     HB1     109.470    3.000
 SUG      CA     CB     HB2     109.470    3.000
 SUG      CA     CB     CG      111.000    3.000
 SUG      HB1    CB     HB2     107.900    3.000
 SUG      HB1    CB     CG      109.470    3.000
 SUG      HB2    CB     CG      109.470    3.000
 SUG      CB     CG     HG1     109.470    3.000
 SUG      CB     CG     HG2     109.470    3.000
 SUG      CB     CG     CD      111.000    3.000
 SUG      HG1    CG     HG2     107.900    3.000
 SUG      HG1    CG     CD      109.470    3.000
 SUG      HG2    CG     CD      109.470    3.000
 SUG      CG     CD     HD1     109.470    3.000
 SUG      CG     CD     HD2A    109.470    3.000
 SUG      CG     CD     NE      112.000    3.000
 SUG      HD1    CD     HD2A    107.900    3.000
 SUG      HD1    CD     NE      109.470    3.000
 SUG      HD2A   CD     NE      109.470    3.000
 SUG      CD     NE     HNE     118.500    3.000
 SUG      CD     NE     CZ      121.500    3.000
 SUG      HNE    NE     CZ      120.000    3.000
 SUG      NE     CZ     NH2     120.000    3.000
 SUG      NE     CZ     NH1     120.000    3.000
 SUG      NH2    CZ     NH1     120.000    3.000
 SUG      CZ     NH2    HH22    120.000    3.000
 SUG      CZ     NH2    HH21    120.000    3.000
 SUG      HH22   NH2    HH21    120.000    3.000
 SUG      CZ     NH1    HH1     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
 SUG      var_1    OXT    CV     CW     CX        -0.054   20.000   3
 SUG      var_2    CV     CW     CX     CY      -179.980   20.000   3
 SUG      var_3    CW     CX     CY     OD1        0.039   20.000   3
 SUG      CONST_1  OXT    CV     N      CA         0.000    0.000   0
 SUG      var_4    CV     N      CA     CB       154.981   20.000   3
 SUG      var_5    N      CA     C      O2       179.998   20.000   3
 SUG      var_6    N      CA     CB     CG       -65.018   20.000   3
 SUG      var_7    CA     CB     CG     CD       179.987   20.000   3
 SUG      var_8    CB     CG     CD     NE      -179.984   20.000   3
 SUG      var_9    CG     CD     NE     CZ      -179.976   20.000   3
 SUG      CONST_2  CD     NE     CZ     NH1        0.000    0.000   0
 SUG      CONST_3  NE     CZ     NH2    HH21     180.000    0.000   0
 SUG      CONST_4  NE     CZ     NH1    HH1        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
 SUG      chir_01  CA     N      CB     C         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
 SUG      plan-1    N         0.020
 SUG      plan-1    CA        0.020
 SUG      plan-1    CV        0.020
 SUG      plan-1    HN        0.020
 SUG      plan-2    NE        0.020
 SUG      plan-2    CD        0.020
 SUG      plan-2    CZ        0.020
 SUG      plan-2    HNE       0.020
 SUG      plan-3    CZ        0.020
 SUG      plan-3    NE        0.020
 SUG      plan-3    NH1       0.020
 SUG      plan-3    NH2       0.020
 SUG      plan-3    HH1       0.020
 SUG      plan-3    HNE       0.020
 SUG      plan-3    HH22      0.020
 SUG      plan-3    HH21      0.020
 SUG      plan-4    NH2       0.020
 SUG      plan-4    CZ        0.020
 SUG      plan-4    HH21      0.020
 SUG      plan-4    HH22      0.020
 SUG      plan-5    C         0.020
 SUG      plan-5    O2        0.020
 SUG      plan-5    CA        0.020
 SUG      plan-5    O         0.020
 SUG      plan-6    CY        0.020
 SUG      plan-6    CX        0.020
 SUG      plan-6    OD1       0.020
 SUG      plan-6    OD2       0.020
 SUG      plan-7    CV        0.020
 SUG      plan-7    N         0.020
 SUG      plan-7    CW        0.020
 SUG      plan-7    OXT       0.020
 SUG      plan-7    HN        0.020
# ------------------------------------------------------
