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
SSM      SSM '(2S)-2-(acetylamino)-N-methyl-4-[(S)' non-polymer        30  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SSM
#
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
 SSM           O3     O    O         0.000      0.000    0.000    0.000
 SSM           C3     C    C         0.000     -0.816   -0.706    0.552
 SSM           N2     N    NH1       0.000     -0.560   -2.017    0.735
 SSM           HN2    H    H         0.000     -1.240   -2.605    1.194
 SSM           C1     C    CH3       0.000      0.706   -2.587    0.266
 SSM           H1B    H    H         0.000      0.736   -3.623    0.493
 SSM           H1A    H    H         0.000      0.790   -2.456   -0.783
 SSM           H1     H    H         0.000      1.516   -2.100    0.746
 SSM           CA     C    CH1       0.000     -2.118   -0.119    1.034
 SSM           HA     H    H         0.000     -2.375   -0.552    2.010
 SSM           N      N    NH1       0.000     -1.980    1.333    1.165
 SSM           HN     H    H         0.000     -2.121    1.775    2.062
 SSM           C      C    C         0.000     -1.664    2.081    0.087
 SSM           O      O    O         0.000     -1.495    1.550   -0.989
 SSM           C2     C    CH3       0.000     -1.522    3.574    0.223
 SSM           H2B    H    H         0.000     -2.436    3.988    0.562
 SSM           H2A    H    H         0.000     -0.756    3.795    0.920
 SSM           H2     H    H         0.000     -1.273    3.993   -0.718
 SSM           CB     C    CH2       0.000     -3.225   -0.438    0.026
 SSM           HB     H    H         0.000     -3.267   -1.516   -0.138
 SSM           HBA    H    H         0.000     -3.011    0.065   -0.919
 SSM           CG     C    CH2       0.000     -4.568    0.050    0.574
 SSM           HG     H    H         0.000     -4.523    1.129    0.739
 SSM           HGA    H    H         0.000     -4.779   -0.453    1.520
 SSM           SD     S    S3        0.000     -5.880   -0.328   -0.621
 SSM           OD1    O    O         0.000     -5.993   -1.736   -0.772
 SSM           CE     C    CH3       0.000     -7.369    0.314    0.192
 SSM           HEB    H    H         0.000     -8.229    0.153   -0.417
 SSM           HEA    H    H         0.000     -7.526   -0.174    1.128
 SSM           HE     H    H         0.000     -7.277    1.361    0.372
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
 SSM      O3     n/a    C3     START
 SSM      C3     O3     CA     .
 SSM      N2     C3     C1     .
 SSM      HN2    N2     .      .
 SSM      C1     N2     H1     .
 SSM      H1B    C1     .      .
 SSM      H1A    C1     .      .
 SSM      H1     C1     .      .
 SSM      CA     C3     CB     .
 SSM      HA     CA     .      .
 SSM      N      CA     C      .
 SSM      HN     N      .      .
 SSM      C      N      C2     .
 SSM      O      C      .      .
 SSM      C2     C      H2     .
 SSM      H2B    C2     .      .
 SSM      H2A    C2     .      .
 SSM      H2     C2     .      .
 SSM      CB     CA     CG     .
 SSM      HB     CB     .      .
 SSM      HBA    CB     .      .
 SSM      CG     CB     SD     .
 SSM      HG     CG     .      .
 SSM      HGA    CG     .      .
 SSM      SD     CG     CE     .
 SSM      OD1    SD     .      .
 SSM      CE     SD     HE     .
 SSM      HEB    CE     .      .
 SSM      HEA    CE     .      .
 SSM      HE     CE     .      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
 SSM      C2     C         single      1.500    0.020
 SSM      O      C         double      1.220    0.020
 SSM      C      N         single      1.330    0.020
 SSM      N      CA        single      1.450    0.020
 SSM      CB     CA        single      1.524    0.020
 SSM      CA     C3        single      1.500    0.020
 SSM      CG     CB        single      1.524    0.020
 SSM      SD     CG        single      1.707    0.020
 SSM      OD1    SD        double      1.480    0.020
 SSM      CE     SD        single      1.707    0.020
 SSM      C3     O3        double      1.220    0.020
 SSM      N2     C3        single      1.330    0.020
 SSM      C1     N2        single      1.450    0.020
 SSM      H2     C2        single      1.059    0.020
 SSM      H2A    C2        single      1.059    0.020
 SSM      H2B    C2        single      1.059    0.020
 SSM      HN     N         single      1.010    0.020
 SSM      HA     CA        single      1.099    0.020
 SSM      HB     CB        single      1.092    0.020
 SSM      HBA    CB        single      1.092    0.020
 SSM      HG     CG        single      1.092    0.020
 SSM      HGA    CG        single      1.092    0.020
 SSM      HE     CE        single      1.059    0.020
 SSM      HEA    CE        single      1.059    0.020
 SSM      HEB    CE        single      1.059    0.020
 SSM      HN2    N2        single      1.010    0.020
 SSM      H1     C1        single      1.059    0.020
 SSM      H1A    C1        single      1.059    0.020
 SSM      H1B    C1        single      1.059    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
 SSM      O3     C3     N2      123.000    3.000
 SSM      O3     C3     CA      120.500    3.000
 SSM      N2     C3     CA      116.500    3.000
 SSM      C3     N2     HN2     120.000    3.000
 SSM      C3     N2     C1      121.500    3.000
 SSM      HN2    N2     C1      118.500    3.000
 SSM      N2     C1     H1B     109.470    3.000
 SSM      N2     C1     H1A     109.470    3.000
 SSM      N2     C1     H1      109.470    3.000
 SSM      H1B    C1     H1A     109.470    3.000
 SSM      H1B    C1     H1      109.470    3.000
 SSM      H1A    C1     H1      109.470    3.000
 SSM      C3     CA     HA      108.810    3.000
 SSM      C3     CA     N       111.600    3.000
 SSM      C3     CA     CB      109.470    3.000
 SSM      HA     CA     N       108.550    3.000
 SSM      HA     CA     CB      108.340    3.000
 SSM      N      CA     CB      110.000    3.000
 SSM      CA     N      HN      118.500    3.000
 SSM      CA     N      C       121.500    3.000
 SSM      HN     N      C       120.000    3.000
 SSM      N      C      O       123.000    3.000
 SSM      N      C      C2      116.500    3.000
 SSM      O      C      C2      123.000    3.000
 SSM      C      C2     H2B     109.470    3.000
 SSM      C      C2     H2A     109.470    3.000
 SSM      C      C2     H2      109.470    3.000
 SSM      H2B    C2     H2A     109.470    3.000
 SSM      H2B    C2     H2      109.470    3.000
 SSM      H2A    C2     H2      109.470    3.000
 SSM      CA     CB     HB      109.470    3.000
 SSM      CA     CB     HBA     109.470    3.000
 SSM      CA     CB     CG      111.000    3.000
 SSM      HB     CB     HBA     107.900    3.000
 SSM      HB     CB     CG      109.470    3.000
 SSM      HBA    CB     CG      109.470    3.000
 SSM      CB     CG     HG      109.470    3.000
 SSM      CB     CG     HGA     109.470    3.000
 SSM      CB     CG     SD      109.500    3.000
 SSM      HG     CG     HGA     107.900    3.000
 SSM      HG     CG     SD      109.500    3.000
 SSM      HGA    CG     SD      109.500    3.000
 SSM      CG     SD     OD1     109.512    3.000
 SSM      CG     SD     CE      102.989    3.000
 SSM      OD1    SD     CE      109.457    3.000
 SSM      SD     CE     HEB     109.500    3.000
 SSM      SD     CE     HEA     109.500    3.000
 SSM      SD     CE     HE      109.500    3.000
 SSM      HEB    CE     HEA     109.470    3.000
 SSM      HEB    CE     HE      109.470    3.000
 SSM      HEA    CE     HE      109.470    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
 SSM      CONST_1  O3     C3     N2     C1         0.000    0.000   0
 SSM      var_1    C3     N2     C1     H1        59.986   20.000   1
 SSM      var_2    O3     C3     CA     CB        99.997   20.000   3
 SSM      var_3    C3     CA     N      C         59.994   20.000   3
 SSM      CONST_2  CA     N      C      C2       180.000    0.000   0
 SSM      var_4    N      C      C2     H2       179.978   20.000   1
 SSM      var_5    C3     CA     CB     CG       175.044   20.000   3
 SSM      var_6    CA     CB     CG     SD      -179.995   20.000   3
 SSM      var_7    CB     CG     SD     CE       179.980   20.000   1
 SSM      var_8    CG     SD     CE     HE        59.945   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
 SSM      chir_01  CA     N      CB     C3        negativ
 SSM      chir_02  SD     CG     OD1    CE        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
 SSM      plan-1    C         0.020
 SSM      plan-1    C2        0.020
 SSM      plan-1    O         0.020
 SSM      plan-1    N         0.020
 SSM      plan-1    HN        0.020
 SSM      plan-2    N         0.020
 SSM      plan-2    C         0.020
 SSM      plan-2    CA        0.020
 SSM      plan-2    HN        0.020
 SSM      plan-3    C3        0.020
 SSM      plan-3    CA        0.020
 SSM      plan-3    O3        0.020
 SSM      plan-3    N2        0.020
 SSM      plan-3    HN2       0.020
 SSM      plan-4    N2        0.020
 SSM      plan-4    C3        0.020
 SSM      plan-4    C1        0.020
 SSM      plan-4    HN2       0.020
# ------------------------------------------------------
