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
MSA      MSA '(2-S-METHYL) SARCOSINE              ' M-peptide          16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSA
#
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
 MSA           OXT    O    OC       -0.500      0.000    0.000    0.000
 MSA           C      C    C         0.000     -0.961   -0.799   -0.043
 MSA           O      O    OC       -0.500     -0.826   -1.911   -0.601
 MSA           CA     C    CH1       0.000     -2.281   -0.425    0.580
 MSA           HA     H    H         0.000     -2.997   -1.247    0.444
 MSA           SB     S    S2        0.000     -2.048   -0.115    2.351
 MSA           CG     C    CH3       0.000     -3.776    0.082    2.865
 MSA           HG3    H    H         0.000     -4.192    0.952    2.418
 MSA           HG2    H    H         0.000     -4.343   -0.765    2.565
 MSA           HG1    H    H         0.000     -3.832    0.177    3.922
 MSA           N      N    NH1       0.000     -2.799    0.788   -0.066
 MSA           H      H    H         0.000     -2.280    1.629   -0.272
 MSA           CN     C    CH3       0.000     -4.217    0.540   -0.356
 MSA           HN3    H    H         0.000     -4.306   -0.239   -1.070
 MSA           HN2    H    H         0.000     -4.720    0.257    0.534
 MSA           HN1    H    H         0.000     -4.662    1.422   -0.743
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
 MSA      OXT    n/a    C      START
 MSA      C      OXT    CA     .
 MSA      O      C      .      .
 MSA      CA     C      N      .
 MSA      HA     CA     .      .
 MSA      SB     CA     CG     .
 MSA      CG     SB     HG1    .
 MSA      HG3    CG     .      .
 MSA      HG2    CG     .      .
 MSA      HG1    CG     .      .
 MSA      N      CA     CN     .
 MSA      H      N      .      .
 MSA      CN     N      HN1    .
 MSA      HN3    CN     .      .
 MSA      HN2    CN     .      .
 MSA      HN1    CN     .      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
 MSA      N      CA        single      1.450    0.020
 MSA      CN     N         single      1.450    0.020
 MSA      H      N         single      1.010    0.020
 MSA      CA     C         single      1.500    0.020
 MSA      SB     CA        single      1.765    0.020
 MSA      HA     CA        single      1.099    0.020
 MSA      O      C         deloc       1.250    0.020
 MSA      C      OXT       deloc       1.250    0.020
 MSA      HN1    CN        single      1.059    0.020
 MSA      HN2    CN        single      1.059    0.020
 MSA      HN3    CN        single      1.059    0.020
 MSA      CG     SB        single      1.762    0.020
 MSA      HG1    CG        single      1.059    0.020
 MSA      HG2    CG        single      1.059    0.020
 MSA      HG3    CG        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
 MSA      OXT    C      O       123.000    3.000
 MSA      OXT    C      CA      118.500    3.000
 MSA      O      C      CA      118.500    3.000
 MSA      C      CA     HA      108.810    3.000
 MSA      C      CA     SB      109.500    3.000
 MSA      C      CA     N       111.600    3.000
 MSA      HA     CA     SB      109.500    3.000
 MSA      HA     CA     N       108.550    3.000
 MSA      SB     CA     N       109.500    3.000
 MSA      CA     SB     CG       99.956    3.000
 MSA      SB     CG     HG3     109.500    3.000
 MSA      SB     CG     HG2     109.500    3.000
 MSA      SB     CG     HG1     109.500    3.000
 MSA      HG3    CG     HG2     109.470    3.000
 MSA      HG3    CG     HG1     109.470    3.000
 MSA      HG2    CG     HG1     109.470    3.000
 MSA      CA     N      H       118.500    3.000
 MSA      CA     N      CN      120.000    3.000
 MSA      H      N      CN      118.500    3.000
 MSA      N      CN     HN3     109.470    3.000
 MSA      N      CN     HN2     109.470    3.000
 MSA      N      CN     HN1     109.470    3.000
 MSA      HN3    CN     HN2     109.470    3.000
 MSA      HN3    CN     HN1     109.470    3.000
 MSA      HN2    CN     HN1     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
 MSA      var_1    OXT    C      CA     N         60.089   20.000   3
 MSA      var_2    C      CA     SB     CG      -172.770   20.000   1
 MSA      var_3    CA     SB     CG     HG1      174.294   20.000   1
 MSA      var_4    C      CA     N      CN       133.940   20.000   3
 MSA      var_5    CA     N      CN     HN1      174.750   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
 MSA      chir_01  CA     N      C      SB        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
 MSA      plan-1    N         0.020
 MSA      plan-1    CA        0.020
 MSA      plan-1    CN        0.020
 MSA      plan-1    H         0.020
 MSA      plan-2    C         0.020
 MSA      plan-2    CA        0.020
 MSA      plan-2    O         0.020
 MSA      plan-2    OXT       0.020
# ------------------------------------------------------
