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
SSC      SSC '(2S,5S)-5-CARBOXYMETHYLPROLINE      ' non-polymer        21  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SSC
#
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
 SSC           O4S    O    OC       -0.500      0.000    0.000    0.000
 SSC           C6S    C    C         0.000     -0.393   -0.371    1.128
 SSC           O3S    O    OC       -0.500      0.424   -0.837    1.953
 SSC           C5S    C    CH2       0.000     -1.850   -0.258    1.493
 SSC           H5S1   H    H         0.000     -1.956    0.390    2.366
 SSC           H5S2   H    H         0.000     -2.244   -1.249    1.727
 SSC           C4S    C    CH1       0.000     -2.626    0.337    0.317
 SSC           H4S    H    H         0.000     -2.232    1.331    0.063
 SSC           NS     N    NH1       0.000     -2.553   -0.560   -0.855
 SSC           HNS    H    H         0.000     -1.748   -1.104   -1.132
 SSC           C3S    C    CH2       0.000     -4.135    0.427    0.656
 SSC           H3S1   H    H         0.000     -4.404    1.349    1.175
 SSC           H3S2   H    H         0.000     -4.500   -0.430    1.226
 SSC           CSS    C    CH2       0.000     -4.774    0.422   -0.757
 SSC           HSS1   H    H         0.000     -4.771    1.410   -1.222
 SSC           HSS2   H    H         0.000     -5.791    0.025   -0.754
 SSC           C1S    C    CH1       0.000     -3.853   -0.526   -1.552
 SSC           H1S    H    H         0.000     -4.288   -1.535   -1.580
 SSC           CS     C    C         0.000     -3.671   -0.007   -2.955
 SSC           O1S    O    OC       -0.500     -2.731    0.777   -3.215
 SSC           O2S    O    OC       -0.500     -4.460   -0.360   -3.859
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
 SSC      O4S    n/a    C6S    START
 SSC      C6S    O4S    C5S    .
 SSC      O3S    C6S    .      .
 SSC      C5S    C6S    C4S    .
 SSC      H5S1   C5S    .      .
 SSC      H5S2   C5S    .      .
 SSC      C4S    C5S    C3S    .
 SSC      H4S    C4S    .      .
 SSC      NS     C4S    HNS    .
 SSC      HNS    NS     .      .
 SSC      C3S    C4S    CSS    .
 SSC      H3S1   C3S    .      .
 SSC      H3S2   C3S    .      .
 SSC      CSS    C3S    C1S    .
 SSC      HSS1   CSS    .      .
 SSC      HSS2   CSS    .      .
 SSC      C1S    CSS    CS     .
 SSC      H1S    C1S    .      .
 SSC      CS     C1S    O2S    .
 SSC      O1S    CS     .      .
 SSC      O2S    CS     .      END
 SSC      NS     C1S    .    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
 SSC      NS     C1S       single      1.450    0.020
 SSC      NS     C4S       single      1.450    0.020
 SSC      HNS    NS        single      1.010    0.020
 SSC      CS     C1S       single      1.500    0.020
 SSC      C1S    CSS       single      1.524    0.020
 SSC      H1S    C1S       single      1.099    0.020
 SSC      O1S    CS        deloc       1.250    0.020
 SSC      O2S    CS        deloc       1.250    0.020
 SSC      CSS    C3S       single      1.524    0.020
 SSC      HSS1   CSS       single      1.092    0.020
 SSC      HSS2   CSS       single      1.092    0.020
 SSC      C3S    C4S       single      1.524    0.020
 SSC      H3S1   C3S       single      1.092    0.020
 SSC      H3S2   C3S       single      1.092    0.020
 SSC      C4S    C5S       single      1.524    0.020
 SSC      H4S    C4S       single      1.099    0.020
 SSC      C5S    C6S       single      1.510    0.020
 SSC      H5S1   C5S       single      1.092    0.020
 SSC      H5S2   C5S       single      1.092    0.020
 SSC      O3S    C6S       deloc       1.250    0.020
 SSC      C6S    O4S       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
 SSC      O4S    C6S    O3S     123.000    3.000
 SSC      O4S    C6S    C5S     118.500    3.000
 SSC      O3S    C6S    C5S     118.500    3.000
 SSC      C6S    C5S    H5S1    109.470    3.000
 SSC      C6S    C5S    H5S2    109.470    3.000
 SSC      C6S    C5S    C4S     109.470    3.000
 SSC      H5S1   C5S    H5S2    107.900    3.000
 SSC      H5S1   C5S    C4S     109.470    3.000
 SSC      H5S2   C5S    C4S     109.470    3.000
 SSC      C5S    C4S    H4S     108.340    3.000
 SSC      C5S    C4S    NS      110.000    3.000
 SSC      C5S    C4S    C3S     109.470    3.000
 SSC      H4S    C4S    NS      108.550    3.000
 SSC      H4S    C4S    C3S     108.340    3.000
 SSC      NS     C4S    C3S     110.000    3.000
 SSC      C4S    NS     HNS     118.500    3.000
 SSC      C4S    NS     C1S     120.000    3.000
 SSC      HNS    NS     C1S     118.500    3.000
 SSC      C4S    C3S    H3S1    109.470    3.000
 SSC      C4S    C3S    H3S2    109.470    3.000
 SSC      C4S    C3S    CSS     111.000    3.000
 SSC      H3S1   C3S    H3S2    107.900    3.000
 SSC      H3S1   C3S    CSS     109.470    3.000
 SSC      H3S2   C3S    CSS     109.470    3.000
 SSC      C3S    CSS    HSS1    109.470    3.000
 SSC      C3S    CSS    HSS2    109.470    3.000
 SSC      C3S    CSS    C1S     111.000    3.000
 SSC      HSS1   CSS    HSS2    107.900    3.000
 SSC      HSS1   CSS    C1S     109.470    3.000
 SSC      HSS2   CSS    C1S     109.470    3.000
 SSC      CSS    C1S    H1S     108.340    3.000
 SSC      CSS    C1S    CS      109.470    3.000
 SSC      CSS    C1S    NS      110.000    3.000
 SSC      H1S    C1S    CS      108.810    3.000
 SSC      H1S    C1S    NS      108.550    3.000
 SSC      CS     C1S    NS      111.600    3.000
 SSC      C1S    CS     O1S     118.500    3.000
 SSC      C1S    CS     O2S     118.500    3.000
 SSC      O1S    CS     O2S     123.000    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
 SSC      var_1    O4S    C6S    C5S    C4S        0.024   20.000   3
 SSC      var_2    C6S    C5S    C4S    C3S      178.478   20.000   3
 SSC      var_3    C5S    C4S    NS     C1S      150.000   20.000   3
 SSC      var_4    C4S    NS     C1S    CSS        0.000   20.000   3
 SSC      var_5    C5S    C4S    C3S    CSS     -150.000   20.000   3
 SSC      var_6    C4S    C3S    CSS    C1S       30.000   20.000   3
 SSC      var_7    C3S    CSS    C1S    CS      -150.000   20.000   3
 SSC      var_8    CSS    C1S    CS     O2S      -89.938   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
 SSC      chir_01  C1S    NS     CS     CSS       positiv
 SSC      chir_02  C4S    NS     C3S    C5S       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
 SSC      plan-1    NS        0.020
 SSC      plan-1    C1S       0.020
 SSC      plan-1    C4S       0.020
 SSC      plan-1    HNS       0.020
 SSC      plan-2    CS        0.020
 SSC      plan-2    C1S       0.020
 SSC      plan-2    O1S       0.020
 SSC      plan-2    O2S       0.020
 SSC      plan-3    C6S       0.020
 SSC      plan-3    C5S       0.020
 SSC      plan-3    O3S       0.020
 SSC      plan-3    O4S       0.020
# ------------------------------------------------------
