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
RSM      RSM '(2S)-2-(acetylamino)-N-methyl-4-[(R)' non-polymer        30  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RSM
#
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
 RSM           O3     O    O         0.000      0.000    0.000    0.000
 RSM           C3     C    C         0.000     -0.746   -0.783    0.549
 RSM           N2     N    NH1       0.000     -0.389   -2.076    0.677
 RSM           HN2    H    H         0.000     -1.011   -2.729    1.133
 RSM           C1     C    CH3       0.000      0.900   -2.537    0.154
 RSM           H1B    H    H         0.000      1.011   -3.574    0.343
 RSM           H1A    H    H         0.000      0.942   -2.364   -0.891
 RSM           H1     H    H         0.000      1.687   -2.008    0.628
 RSM           CA     C    CH1       0.000     -2.072   -0.311    1.087
 RSM           HA     H    H         0.000     -2.269   -0.794    2.054
 RSM           N      N    NH1       0.000     -2.036    1.143    1.266
 RSM           HN     H    H         0.000     -2.182    1.543    2.182
 RSM           C      C    C         0.000     -1.808    1.947    0.209
 RSM           O      O    O         0.000     -1.633    1.467   -0.891
 RSM           C2     C    CH3       0.000     -1.771    3.443    0.393
 RSM           H2B    H    H         0.000     -2.703    3.777    0.771
 RSM           H2A    H    H         0.000     -1.003    3.697    1.077
 RSM           H2     H    H         0.000     -1.581    3.910   -0.539
 RSM           CB     C    CH2       0.000     -3.182   -0.675    0.100
 RSM           HB     H    H         0.000     -3.151   -1.747   -0.103
 RSM           HBA    H    H         0.000     -3.034   -0.125   -0.832
 RSM           CG     C    CH2       0.000     -4.541   -0.307    0.701
 RSM           HG     H    H         0.000     -4.570    0.766    0.904
 RSM           HGA    H    H         0.000     -4.686   -0.857    1.634
 RSM           SD     S    S3        0.000     -5.857   -0.739   -0.469
 RSM           OD1    O    O         0.000     -5.715    0.037   -1.651
 RSM           CE     C    CH3       0.000     -7.364   -0.238    0.407
 RSM           HEB    H    H         0.000     -8.227   -0.442   -0.185
 RSM           HEA    H    H         0.000     -7.456   -0.767    1.328
 RSM           HE     H    H         0.000     -7.344    0.807    0.621
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
 RSM      O3     n/a    C3     START
 RSM      C3     O3     CA     .
 RSM      N2     C3     C1     .
 RSM      HN2    N2     .      .
 RSM      C1     N2     H1     .
 RSM      H1B    C1     .      .
 RSM      H1A    C1     .      .
 RSM      H1     C1     .      .
 RSM      CA     C3     CB     .
 RSM      HA     CA     .      .
 RSM      N      CA     C      .
 RSM      HN     N      .      .
 RSM      C      N      C2     .
 RSM      O      C      .      .
 RSM      C2     C      H2     .
 RSM      H2B    C2     .      .
 RSM      H2A    C2     .      .
 RSM      H2     C2     .      .
 RSM      CB     CA     CG     .
 RSM      HB     CB     .      .
 RSM      HBA    CB     .      .
 RSM      CG     CB     SD     .
 RSM      HG     CG     .      .
 RSM      HGA    CG     .      .
 RSM      SD     CG     CE     .
 RSM      OD1    SD     .      .
 RSM      CE     SD     HE     .
 RSM      HEB    CE     .      .
 RSM      HEA    CE     .      .
 RSM      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
 RSM      C2     C         single      1.500    0.020
 RSM      O      C         double      1.220    0.020
 RSM      C      N         single      1.330    0.020
 RSM      N      CA        single      1.450    0.020
 RSM      CB     CA        single      1.524    0.020
 RSM      CA     C3        single      1.500    0.020
 RSM      CG     CB        single      1.524    0.020
 RSM      SD     CG        single      1.707    0.020
 RSM      OD1    SD        double      1.480    0.020
 RSM      CE     SD        single      1.707    0.020
 RSM      C3     O3        double      1.220    0.020
 RSM      N2     C3        single      1.330    0.020
 RSM      C1     N2        single      1.450    0.020
 RSM      H2     C2        single      1.059    0.020
 RSM      H2A    C2        single      1.059    0.020
 RSM      H2B    C2        single      1.059    0.020
 RSM      HN     N         single      1.010    0.020
 RSM      HA     CA        single      1.099    0.020
 RSM      HB     CB        single      1.092    0.020
 RSM      HBA    CB        single      1.092    0.020
 RSM      HG     CG        single      1.092    0.020
 RSM      HGA    CG        single      1.092    0.020
 RSM      HE     CE        single      1.059    0.020
 RSM      HEA    CE        single      1.059    0.020
 RSM      HEB    CE        single      1.059    0.020
 RSM      HN2    N2        single      1.010    0.020
 RSM      H1     C1        single      1.059    0.020
 RSM      H1A    C1        single      1.059    0.020
 RSM      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
 RSM      O3     C3     N2      123.000    3.000
 RSM      O3     C3     CA      120.500    3.000
 RSM      N2     C3     CA      116.500    3.000
 RSM      C3     N2     HN2     120.000    3.000
 RSM      C3     N2     C1      121.500    3.000
 RSM      HN2    N2     C1      118.500    3.000
 RSM      N2     C1     H1B     109.470    3.000
 RSM      N2     C1     H1A     109.470    3.000
 RSM      N2     C1     H1      109.470    3.000
 RSM      H1B    C1     H1A     109.470    3.000
 RSM      H1B    C1     H1      109.470    3.000
 RSM      H1A    C1     H1      109.470    3.000
 RSM      C3     CA     HA      108.810    3.000
 RSM      C3     CA     N       111.600    3.000
 RSM      C3     CA     CB      109.470    3.000
 RSM      HA     CA     N       108.550    3.000
 RSM      HA     CA     CB      108.340    3.000
 RSM      N      CA     CB      110.000    3.000
 RSM      CA     N      HN      118.500    3.000
 RSM      CA     N      C       121.500    3.000
 RSM      HN     N      C       120.000    3.000
 RSM      N      C      O       123.000    3.000
 RSM      N      C      C2      116.500    3.000
 RSM      O      C      C2      123.000    3.000
 RSM      C      C2     H2B     109.470    3.000
 RSM      C      C2     H2A     109.470    3.000
 RSM      C      C2     H2      109.470    3.000
 RSM      H2B    C2     H2A     109.470    3.000
 RSM      H2B    C2     H2      109.470    3.000
 RSM      H2A    C2     H2      109.470    3.000
 RSM      CA     CB     HB      109.470    3.000
 RSM      CA     CB     HBA     109.470    3.000
 RSM      CA     CB     CG      111.000    3.000
 RSM      HB     CB     HBA     107.900    3.000
 RSM      HB     CB     CG      109.470    3.000
 RSM      HBA    CB     CG      109.470    3.000
 RSM      CB     CG     HG      109.470    3.000
 RSM      CB     CG     HGA     109.470    3.000
 RSM      CB     CG     SD      109.500    3.000
 RSM      HG     CG     HGA     107.900    3.000
 RSM      HG     CG     SD      109.500    3.000
 RSM      HGA    CG     SD      109.500    3.000
 RSM      CG     SD     OD1     109.511    3.000
 RSM      CG     SD     CE      103.031    3.000
 RSM      OD1    SD     CE      109.455    3.000
 RSM      SD     CE     HEB     109.500    3.000
 RSM      SD     CE     HEA     109.500    3.000
 RSM      SD     CE     HE      109.500    3.000
 RSM      HEB    CE     HEA     109.470    3.000
 RSM      HEB    CE     HE      109.470    3.000
 RSM      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
 RSM      CONST_1  O3     C3     N2     C1         0.000    0.000   0
 RSM      var_1    C3     N2     C1     H1        59.937   20.000   1
 RSM      var_2    O3     C3     CA     CB        99.916   20.000   3
 RSM      var_3    C3     CA     N      C         59.986   20.000   3
 RSM      CONST_2  CA     N      C      C2       180.000    0.000   0
 RSM      var_4    N      C      C2     H2       179.997   20.000   1
 RSM      var_5    C3     CA     CB     CG       175.014   20.000   3
 RSM      var_6    CA     CB     CG     SD      -179.976   20.000   3
 RSM      var_7    CB     CG     SD     CE       179.995   20.000   1
 RSM      var_8    CG     SD     CE     HE        59.993   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
 RSM      chir_01  CA     N      CB     C3        negativ
 RSM      chir_02  SD     CG     OD1    CE        positiv
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
 RSM      plan-1    C         0.020
 RSM      plan-1    C2        0.020
 RSM      plan-1    O         0.020
 RSM      plan-1    N         0.020
 RSM      plan-1    HN        0.020
 RSM      plan-2    N         0.020
 RSM      plan-2    C         0.020
 RSM      plan-2    CA        0.020
 RSM      plan-2    HN        0.020
 RSM      plan-3    C3        0.020
 RSM      plan-3    CA        0.020
 RSM      plan-3    O3        0.020
 RSM      plan-3    N2        0.020
 RSM      plan-3    HN2       0.020
 RSM      plan-4    N2        0.020
 RSM      plan-4    C3        0.020
 RSM      plan-4    C1        0.020
 RSM      plan-4    HN2       0.020
# ------------------------------------------------------
