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
MSL      MSL '(2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)' peptide            22  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSL
#
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
 MSL           N      N    NH2       0.000      0.000    0.000    0.000
 MSL           HN1    H    H         0.000      0.617    0.517    0.615
 MSL           HN2    H    H         0.000      0.287   -0.909   -0.344
 MSL           CA     C    CH1       0.000     -1.299    0.563   -0.390
 MSL           HA     H    H         0.000     -1.305    0.755   -1.472
 MSL           CB     C    CH2       0.000     -2.411   -0.429   -0.041
 MSL           HB2    H    H         0.000     -3.382    0.025   -0.248
 MSL           HB3    H    H         0.000     -2.349   -0.687    1.018
 MSL           CG     C    CH2       0.000     -2.248   -1.695   -0.886
 MSL           HG2    H    H         0.000     -1.276   -2.148   -0.679
 MSL           HG3    H    H         0.000     -2.308   -1.435   -1.945
 MSL           SD     S    ST        0.000     -3.565   -2.870   -0.474
 MSL           NE     N    N         0.000     -4.849   -2.255   -0.927
 MSL           HNE    H    H         0.000     -5.655   -2.753   -0.863
 MSL           CE     C    CH3       0.000     -3.283   -4.323   -1.522
 MSL           HE3    H    H         0.000     -2.323   -4.756   -1.331
 MSL           HE2    H    H         0.000     -4.022   -5.077   -1.344
 MSL           HE1    H    H         0.000     -3.324   -4.065   -2.560
 MSL           OE     O    O         0.000     -3.724   -3.143    0.912
 MSL           C      C    C         0.000     -1.530    1.856    0.351
 MSL           OXT    O    OC       -0.500     -2.362    2.684   -0.081
 MSL           O      O    OC       -0.500     -0.889    2.100    1.397
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
 MSL      N      n/a    CA     START
 MSL      HN1    N      .      .
 MSL      HN2    N      .      .
 MSL      CA     N      C      .
 MSL      HA     CA     .      .
 MSL      CB     CA     CG     .
 MSL      HB2    CB     .      .
 MSL      HB3    CB     .      .
 MSL      CG     CB     SD     .
 MSL      HG2    CG     .      .
 MSL      HG3    CG     .      .
 MSL      SD     CG     OE     .
 MSL      NE     SD     HNE    .
 MSL      HNE    NE     .      .
 MSL      CE     SD     HE1    .
 MSL      HE3    CE     .      .
 MSL      HE2    CE     .      .
 MSL      HE1    CE     .      .
 MSL      OE     SD     .      .
 MSL      C      CA     .      END
 MSL      OXT    C      .      .
 MSL      O      C      .      .
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
 MSL      OXT    C         deloc       1.250    0.020
 MSL      O      C         deloc       1.250    0.020
 MSL      C      CA        single      1.500    0.020
 MSL      CA     N         single      1.450    0.020
 MSL      CB     CA        single      1.524    0.020
 MSL      HA     CA        single      1.099    0.020
 MSL      CG     CB        single      1.524    0.020
 MSL      HB2    CB        single      1.092    0.020
 MSL      HB3    CB        single      1.092    0.020
 MSL      SD     CG        single      1.662    0.020
 MSL      HG2    CG        single      1.092    0.020
 MSL      HG3    CG        single      1.092    0.020
 MSL      OE     SD        double      1.436    0.020
 MSL      NE     SD        double      1.520    0.020
 MSL      CE     SD        single      1.662    0.020
 MSL      HE1    CE        single      1.059    0.020
 MSL      HE2    CE        single      1.059    0.020
 MSL      HE3    CE        single      1.059    0.020
 MSL      HN1    N         single      1.010    0.020
 MSL      HN2    N         single      1.010    0.020
 MSL      HNE    NE        single      0.954    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
 MSL      HN1    N      HN2     120.000    3.000
 MSL      HN1    N      CA      120.000    3.000
 MSL      HN2    N      CA      120.000    3.000
 MSL      N      CA     HA      109.470    3.000
 MSL      N      CA     CB      109.470    3.000
 MSL      N      CA     C       109.470    3.000
 MSL      HA     CA     CB      108.340    3.000
 MSL      HA     CA     C       108.810    3.000
 MSL      CB     CA     C       109.470    3.000
 MSL      CA     CB     HB2     109.470    3.000
 MSL      CA     CB     HB3     109.470    3.000
 MSL      CA     CB     CG      111.000    3.000
 MSL      HB2    CB     HB3     107.900    3.000
 MSL      HB2    CB     CG      109.470    3.000
 MSL      HB3    CB     CG      109.470    3.000
 MSL      CB     CG     HG2     109.470    3.000
 MSL      CB     CG     HG3     109.470    3.000
 MSL      CB     CG     SD      109.500    3.000
 MSL      HG2    CG     HG3     107.900    3.000
 MSL      HG2    CG     SD      109.500    3.000
 MSL      HG3    CG     SD      109.500    3.000
 MSL      CG     SD     CE      109.500    3.000
 MSL      CG     SD     NE      109.500    3.000
 MSL      CG     SD     OE      109.500    3.000
 MSL      CE     SD     NE      109.500    3.000
 MSL      CE     SD     OE      109.500    3.000
 MSL      NE     SD     OE      109.500    3.000
 MSL      SD     CE     HE3     109.500    3.000
 MSL      SD     CE     HE2     109.500    3.000
 MSL      SD     CE     HE1     109.500    3.000
 MSL      HE3    CE     HE2     109.470    3.000
 MSL      HE3    CE     HE1     109.470    3.000
 MSL      HE2    CE     HE1     109.470    3.000
 MSL      SD     NE     HNE     120.000    3.000
 MSL      CA     C      OXT     118.500    3.000
 MSL      CA     C      O       118.500    3.000
 MSL      OXT    C      O       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
 MSL      var_1    HN2    N      CA     C        175.000   20.000   1
 MSL      var_2    N      CA     CB     CG       -65.003   20.000   3
 MSL      var_3    CA     CB     CG     SD      -179.975   20.000   3
 MSL      var_4    CB     CG     SD     OE       -51.219   20.000   1
 MSL      var_5    CG     SD     CE     HE1      -59.983   20.000   1
 MSL      var_6    CG     SD     NE     HNE      175.000   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
 MSL      chir_01  CA     C      N      CB        negativ
 MSL      chir_02  SD     CG     OE     NE        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
 MSL      plan-1    C         0.020
 MSL      plan-1    OXT       0.020
 MSL      plan-1    O         0.020
 MSL      plan-1    CA        0.020
 MSL      plan-2    N         0.020
 MSL      plan-2    CA        0.020
 MSL      plan-2    HN1       0.020
 MSL      plan-2    HN2       0.020
 MSL      plan-3    NE        0.020
 MSL      plan-3    SD        0.020
 MSL      plan-3    HNE       0.020
# ------------------------------------------------------
