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
SIC      SIC '(2R)-2-[(3S)-3-amino-2,5-dioxopyrrol' non-polymer        23  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SIC
#
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
 SIC           OXT    O    OC       -0.500      0.000    0.000    0.000
 SIC           C      C    C         0.000     -1.077    0.619    0.148
 SIC           O      O    OC       -0.500     -1.103    1.864    0.032
 SIC           CA     C    CH1       0.000     -2.342   -0.136    0.466
 SIC           HA     H    H         0.000     -2.217   -0.679    1.412
 SIC           CB     C    CH2       0.000     -2.639   -1.131   -0.659
 SIC           HB     H    H         0.000     -1.808   -1.833   -0.751
 SIC           HBA    H    H         0.000     -2.762   -0.590   -1.600
 SIC           SG     S    SH1       0.000     -4.161   -2.039   -0.277
 SIC           HSG    H    H         0.000     -4.158   -2.786   -1.377
 SIC           N1     N    N         0.000     -3.456    0.808    0.588
 SIC           C2     C    C         0.000     -4.174    0.941    1.710
 SIC           O2     O    O         0.000     -4.000    0.316    2.734
 SIC           C5     C    C         0.000     -3.842    1.613   -0.417
 SIC           O5     O    O         0.000     -3.334    1.657   -1.517
 SIC           C4     C    CH2       0.000     -5.013    2.454    0.042
 SIC           H4     H    H         0.000     -5.915    2.265   -0.544
 SIC           H4A    H    H         0.000     -4.788    3.522    0.026
 SIC           C3     C    CH1       0.000     -5.238    1.996    1.498
 SIC           H3     H    H         0.000     -6.241    1.561    1.614
 SIC           N      N    NH2       0.000     -5.050    3.116    2.428
 SIC           HNA    H    H         0.000     -4.838    4.042    2.076
 SIC           HN     H    H         0.000     -5.132    2.970    3.427
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
 SIC      OXT    n/a    C      START
 SIC      C      OXT    CA     .
 SIC      O      C      .      .
 SIC      CA     C      N1     .
 SIC      HA     CA     .      .
 SIC      CB     CA     SG     .
 SIC      HB     CB     .      .
 SIC      HBA    CB     .      .
 SIC      SG     CB     HSG    .
 SIC      HSG    SG     .      .
 SIC      N1     CA     C5     .
 SIC      C2     N1     O2     .
 SIC      O2     C2     .      .
 SIC      C5     N1     C4     .
 SIC      O5     C5     .      .
 SIC      C4     C5     C3     .
 SIC      H4     C4     .      .
 SIC      H4A    C4     .      .
 SIC      C3     C4     N      .
 SIC      H3     C3     .      .
 SIC      N      C3     HN     .
 SIC      HNA    N      .      .
 SIC      HN     N      .      END
 SIC      C3     C2     .    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
 SIC      HN     N         single      1.010    0.020
 SIC      HNA    N         single      1.010    0.020
 SIC      N      C3        single      1.450    0.020
 SIC      H3     C3        single      1.099    0.020
 SIC      C3     C2        single      1.500    0.020
 SIC      O2     C2        double      1.220    0.020
 SIC      C3     C4        single      1.524    0.020
 SIC      H4     C4        single      1.092    0.020
 SIC      H4A    C4        single      1.092    0.020
 SIC      C4     C5        single      1.510    0.020
 SIC      C5     N1        single      1.330    0.020
 SIC      O5     C5        double      1.220    0.020
 SIC      C2     N1        single      1.330    0.020
 SIC      N1     CA        single      1.455    0.020
 SIC      CA     C         single      1.500    0.020
 SIC      HA     CA        single      1.099    0.020
 SIC      CB     CA        single      1.524    0.020
 SIC      HB     CB        single      1.092    0.020
 SIC      HBA    CB        single      1.092    0.020
 SIC      SG     CB        single      1.810    0.020
 SIC      HSG    SG        single      1.330    0.020
 SIC      O      C         deloc       1.250    0.020
 SIC      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
 SIC      OXT    C      O       123.000    3.000
 SIC      OXT    C      CA      118.500    3.000
 SIC      O      C      CA      118.500    3.000
 SIC      C      CA     HA      108.810    3.000
 SIC      C      CA     CB      109.470    3.000
 SIC      C      CA     N1      111.600    3.000
 SIC      HA     CA     CB      108.340    3.000
 SIC      HA     CA     N1      109.470    3.000
 SIC      CB     CA     N1      105.000    3.000
 SIC      CA     CB     HB      109.470    3.000
 SIC      CA     CB     HBA     109.470    3.000
 SIC      CA     CB     SG      112.500    3.000
 SIC      HB     CB     HBA     107.900    3.000
 SIC      HB     CB     SG      109.470    3.000
 SIC      HBA    CB     SG      109.470    3.000
 SIC      CB     SG     HSG      96.000    3.000
 SIC      CA     N1     C2      121.000    3.000
 SIC      CA     N1     C5      121.000    3.000
 SIC      C2     N1     C5      120.000    3.000
 SIC      N1     C2     O2      123.000    3.000
 SIC      N1     C2     C3      116.500    3.000
 SIC      O2     C2     C3      120.500    3.000
 SIC      N1     C5     O5      123.000    3.000
 SIC      N1     C5     C4      116.500    3.000
 SIC      O5     C5     C4      120.500    3.000
 SIC      C5     C4     H4      109.470    3.000
 SIC      C5     C4     H4A     109.470    3.000
 SIC      C5     C4     C3      109.470    3.000
 SIC      H4     C4     H4A     107.900    3.000
 SIC      H4     C4     C3      109.470    3.000
 SIC      H4A    C4     C3      109.470    3.000
 SIC      C4     C3     H3      108.340    3.000
 SIC      C4     C3     N       109.470    3.000
 SIC      C4     C3     C2      109.470    3.000
 SIC      H3     C3     N       109.470    3.000
 SIC      H3     C3     C2      108.810    3.000
 SIC      N      C3     C2      109.470    3.000
 SIC      C3     N      HNA     120.000    3.000
 SIC      C3     N      HN      120.000    3.000
 SIC      HNA    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
 SIC      var_1    OXT    C      CA     N1      -179.957   20.000   3
 SIC      var_2    C      CA     CB     SG      -179.995   20.000   3
 SIC      var_3    CA     CB     SG     HSG      179.993   20.000   1
 SIC      var_4    C      CA     N1     C5        59.979   20.000   3
 SIC      CONST_1  CA     N1     C2     O2         0.000    0.000   0
 SIC      CONST_2  CA     N1     C5     C4       180.000    0.000   0
 SIC      var_5    N1     C5     C4     C3         0.000   20.000   3
 SIC      var_6    C5     C4     C3     N        120.000   20.000   3
 SIC      var_7    C4     C3     C2     N1         0.000   20.000   3
 SIC      var_8    C4     C3     N      HN      -177.865   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
 SIC      chir_01  C3     N      C2     C4        positiv
 SIC      chir_02  CA     N1     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
 SIC      plan-1    N         0.020
 SIC      plan-1    C3        0.020
 SIC      plan-1    HN        0.020
 SIC      plan-1    HNA       0.020
 SIC      plan-2    C2        0.020
 SIC      plan-2    C3        0.020
 SIC      plan-2    O2        0.020
 SIC      plan-2    N1        0.020
 SIC      plan-3    C5        0.020
 SIC      plan-3    C4        0.020
 SIC      plan-3    O5        0.020
 SIC      plan-3    N1        0.020
 SIC      plan-4    N1        0.020
 SIC      plan-4    C2        0.020
 SIC      plan-4    C5        0.020
 SIC      plan-4    CA        0.020
 SIC      plan-5    C         0.020
 SIC      plan-5    CA        0.020
 SIC      plan-5    O         0.020
 SIC      plan-5    OXT       0.020
# ------------------------------------------------------
