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
SCI      SCI 'L-THIOCITRULLINE                    ' non-polymer        24  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCI
#
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
 SCI           OT2    O    OC       -0.500      0.000    0.000    0.000
 SCI           C      C    C         0.000     -0.776    0.598   -0.778
 SCI           OT1    O    OC       -0.500     -0.397    0.899   -1.931
 SCI           CA     C    CH1       0.000     -2.169    0.952   -0.326
 SCI           HA     H    H         0.000     -2.171    1.121    0.759
 SCI           N      N    NH2       0.000     -2.610    2.174   -1.012
 SCI           HN2    H    H         0.000     -1.968    2.691   -1.601
 SCI           HN1    H    H         0.000     -3.561    2.509   -0.901
 SCI           CB     C    CH2       0.000     -3.124   -0.194   -0.665
 SCI           HB1    H    H         0.000     -2.795   -1.102   -0.156
 SCI           HB2    H    H         0.000     -3.121   -0.362   -1.744
 SCI           CG     C    CH2       0.000     -4.538    0.165   -0.207
 SCI           HG1    H    H         0.000     -4.864    1.074   -0.716
 SCI           HG2    H    H         0.000     -4.538    0.334    0.872
 SCI           CD     C    CH2       0.000     -5.491   -0.981   -0.545
 SCI           HD1    H    H         0.000     -5.162   -1.889   -0.036
 SCI           HD2    H    H         0.000     -5.489   -1.149   -1.624
 SCI           NE     N    N         0.000     -6.845   -0.635   -0.106
 SCI           CZ     C    C         0.000     -7.816   -0.572   -0.975
 SCI           S      S    SH1       0.000     -7.499   -0.901   -2.675
 SCI           HS     H    H         0.000     -8.624   -0.783   -3.387
 SCI           NH1    N    NH2       0.000     -9.088   -0.249   -0.562
 SCI           HN12   H    H         0.000     -9.285   -0.056    0.418
 SCI           HN11   H    H         0.000     -9.855   -0.196   -1.230
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
 SCI      OT2    n/a    C      START
 SCI      C      OT2    CA     .
 SCI      OT1    C      .      .
 SCI      CA     C      CB     .
 SCI      HA     CA     .      .
 SCI      N      CA     HN1    .
 SCI      HN2    N      .      .
 SCI      HN1    N      .      .
 SCI      CB     CA     CG     .
 SCI      HB1    CB     .      .
 SCI      HB2    CB     .      .
 SCI      CG     CB     CD     .
 SCI      HG1    CG     .      .
 SCI      HG2    CG     .      .
 SCI      CD     CG     NE     .
 SCI      HD1    CD     .      .
 SCI      HD2    CD     .      .
 SCI      NE     CD     CZ     .
 SCI      CZ     NE     NH1    .
 SCI      S      CZ     HS     .
 SCI      HS     S      .      .
 SCI      NH1    CZ     HN11   .
 SCI      HN12   NH1    .      .
 SCI      HN11   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
 SCI      N      CA        single      1.450    0.020
 SCI      HN1    N         single      1.010    0.020
 SCI      HN2    N         single      1.010    0.020
 SCI      CB     CA        single      1.524    0.020
 SCI      CA     C         single      1.500    0.020
 SCI      HA     CA        single      1.099    0.020
 SCI      CG     CB        single      1.524    0.020
 SCI      HB1    CB        single      1.092    0.020
 SCI      HB2    CB        single      1.092    0.020
 SCI      CD     CG        single      1.524    0.020
 SCI      HG1    CG        single      1.092    0.020
 SCI      HG2    CG        single      1.092    0.020
 SCI      NE     CD        single      1.455    0.020
 SCI      HD1    CD        single      1.092    0.020
 SCI      HD2    CD        single      1.092    0.020
 SCI      CZ     NE        double      1.260    0.020
 SCI      NH1    CZ        single      1.332    0.020
 SCI      S      CZ        single      1.690    0.020
 SCI      HN11   NH1       single      1.010    0.020
 SCI      HN12   NH1       single      1.010    0.020
 SCI      HS     S         single      1.330    0.020
 SCI      OT1    C         deloc       1.250    0.020
 SCI      C      OT2       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
 SCI      OT2    C      OT1     123.000    3.000
 SCI      OT2    C      CA      118.500    3.000
 SCI      OT1    C      CA      118.500    3.000
 SCI      C      CA     HA      108.810    3.000
 SCI      C      CA     N       109.470    3.000
 SCI      C      CA     CB      109.470    3.000
 SCI      HA     CA     N       109.470    3.000
 SCI      HA     CA     CB      108.340    3.000
 SCI      N      CA     CB      109.470    3.000
 SCI      CA     N      HN2     120.000    3.000
 SCI      CA     N      HN1     120.000    3.000
 SCI      HN2    N      HN1     120.000    3.000
 SCI      CA     CB     HB1     109.470    3.000
 SCI      CA     CB     HB2     109.470    3.000
 SCI      CA     CB     CG      111.000    3.000
 SCI      HB1    CB     HB2     107.900    3.000
 SCI      HB1    CB     CG      109.470    3.000
 SCI      HB2    CB     CG      109.470    3.000
 SCI      CB     CG     HG1     109.470    3.000
 SCI      CB     CG     HG2     109.470    3.000
 SCI      CB     CG     CD      111.000    3.000
 SCI      HG1    CG     HG2     107.900    3.000
 SCI      HG1    CG     CD      109.470    3.000
 SCI      HG2    CG     CD      109.470    3.000
 SCI      CG     CD     HD1     109.470    3.000
 SCI      CG     CD     HD2     109.470    3.000
 SCI      CG     CD     NE      105.000    3.000
 SCI      HD1    CD     HD2     107.900    3.000
 SCI      HD1    CD     NE      109.470    3.000
 SCI      HD2    CD     NE      109.470    3.000
 SCI      CD     NE     CZ      127.000    3.000
 SCI      NE     CZ     S       120.000    3.000
 SCI      NE     CZ     NH1     120.000    3.000
 SCI      S      CZ     NH1     120.000    3.000
 SCI      CZ     S      HS      109.500    3.000
 SCI      CZ     NH1    HN12    120.000    3.000
 SCI      CZ     NH1    HN11    120.000    3.000
 SCI      HN12   NH1    HN11    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
 SCI      var_1    OT2    C      CA     CB       -89.951   20.000   3
 SCI      var_2    C      CA     N      HN1      173.805   20.000   1
 SCI      var_3    C      CA     CB     CG       179.983   20.000   3
 SCI      var_4    CA     CB     CG     CD      -179.993   20.000   3
 SCI      var_5    CB     CG     CD     NE      -179.998   20.000   3
 SCI      var_6    CG     CD     NE     CZ       120.046   20.000   1
 SCI      CONST_1  CD     NE     CZ     NH1      180.000    0.000   0
 SCI      var_7    NE     CZ     S      HS       179.982   20.000   1
 SCI      CONST_2  NE     CZ     NH1    HN11     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
 SCI      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
 SCI      plan-1    N         0.020
 SCI      plan-1    CA        0.020
 SCI      plan-1    HN1       0.020
 SCI      plan-1    HN2       0.020
 SCI      plan-2    NE        0.020
 SCI      plan-2    CD        0.020
 SCI      plan-2    CZ        0.020
 SCI      plan-2    NH1       0.020
 SCI      plan-2    S         0.020
 SCI      plan-2    HN12      0.020
 SCI      plan-2    HN11      0.020
 SCI      plan-3    NH1       0.020
 SCI      plan-3    CZ        0.020
 SCI      plan-3    HN11      0.020
 SCI      plan-3    HN12      0.020
 SCI      plan-4    C         0.020
 SCI      plan-4    CA        0.020
 SCI      plan-4    OT1       0.020
 SCI      plan-4    OT2       0.020
# ------------------------------------------------------
