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
CMH      CMH 'S-(METHYLMERCURY)-L-CYSTEINE        ' peptide            17   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMH
#
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
 CMH           N      N    NH2       0.000      0.000    0.000    0.000
 CMH           HN1    H    H         0.000      0.734   -0.640    0.280
 CMH           HN2    H    H         0.000     -0.323   -0.004   -0.960
 CMH           CA     C    CH1       0.000     -0.590    0.925    0.977
 CMH           HA     H    H         0.000     -0.356    1.960    0.690
 CMH           CB     C    CH2       0.000     -2.108    0.735    1.009
 CMH           HB2    H    H         0.000     -2.546    1.422    1.736
 CMH           HB3    H    H         0.000     -2.340   -0.293    1.295
 CMH           SG     S    S2        0.000     -2.793    1.075   -0.636
 CMH           HG     HG   HG        0.000     -2.192   -0.836   -1.865
 CMH           CM     C    CH3       0.000     -1.655   -2.543   -2.964
 CMH           HM3    H    H         0.000     -1.939   -3.380   -2.403
 CMH           HM2    H    H         0.000     -2.166   -2.503   -3.876
 CMH           HM1    H    H         0.000     -0.618   -2.512   -3.105
 CMH           C      C    C         0.000     -0.021    0.642    2.344
 CMH           O      O    OC       -0.500      0.512   -0.465    2.583
 CMH           OXT    O    OC       -0.500     -0.081    1.513    3.239
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
 CMH      N      n/a    CA     START
 CMH      HN1    N      .      .
 CMH      HN2    N      .      .
 CMH      CA     N      C      .
 CMH      HA     CA     .      .
 CMH      CB     CA     SG     .
 CMH      HB2    CB     .      .
 CMH      HB3    CB     .      .
 CMH      SG     CB     HG     .
 CMH      HG     SG     CM     .
 CMH      CM     HG     HM1    .
 CMH      HM3    CM     .      .
 CMH      HM2    CM     .      .
 CMH      HM1    CM     .      .
 CMH      C      CA     .      END
 CMH      O      C      .      .
 CMH      OXT    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
 CMH      CA     N         single      1.450    0.020
 CMH      C      CA        single      1.500    0.020
 CMH      CB     CA        single      1.524    0.020
 CMH      HA     CA        single      1.099    0.020
 CMH      O      C         deloc       1.250    0.020
 CMH      OXT    C         deloc       1.250    0.020
 CMH      SG     CB        single      1.762    0.020
 CMH      HB2    CB        single      1.092    0.020
 CMH      HB3    CB        single      1.092    0.020
 CMH      HG     SG        single      2.600    0.020
 CMH      CM     HG        single      2.362    0.020
 CMH      HM1    CM        single      1.059    0.020
 CMH      HM2    CM        single      1.059    0.020
 CMH      HM3    CM        single      1.059    0.020
 CMH      HN1    N         single      1.010    0.020
 CMH      HN2    N         single      1.010    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
 CMH      HN1    N      HN2     120.000    3.000
 CMH      HN1    N      CA      120.000    3.000
 CMH      HN2    N      CA      120.000    3.000
 CMH      N      CA     HA      109.470    3.000
 CMH      N      CA     CB      109.470    3.000
 CMH      N      CA     C       109.470    3.000
 CMH      HA     CA     CB      108.340    3.000
 CMH      HA     CA     C       108.810    3.000
 CMH      CB     CA     C       109.470    3.000
 CMH      CA     CB     HB2     109.470    3.000
 CMH      CA     CB     HB3     109.470    3.000
 CMH      CA     CB     SG      109.500    3.000
 CMH      HB2    CB     HB3     107.900    3.000
 CMH      HB2    CB     SG      109.500    3.000
 CMH      HB3    CB     SG      109.500    3.000
 CMH      CB     SG     HG      103.000    3.000
 CMH      SG     HG     CM      180.000    3.000
 CMH      HG     CM     HM3     109.500    3.000
 CMH      HG     CM     HM2     109.500    3.000
 CMH      HG     CM     HM1     109.500    3.000
 CMH      HM3    CM     HM2     109.470    3.000
 CMH      HM3    CM     HM1     109.470    3.000
 CMH      HM2    CM     HM1     109.470    3.000
 CMH      CA     C      O       118.500    3.000
 CMH      CA     C      OXT     118.500    3.000
 CMH      O      C      OXT     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
 CMH      var_1    HN2    N      CA     C        175.000   20.000   1
 CMH      var_2    N      CA     CB     SG       -60.017   20.000   3
 CMH      var_3    CA     CB     SG     HG        74.969   20.000   1
 CMH      var_4    CB     SG     HG     CM       180.000   20.000   1
 CMH      var_5    HM3    CM     HG     SG       180.000   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
 CMH      chir_01  CA     N      C      CB        positiv
 CMH      chir_02  HG     SG     CM     .         cross0
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
 CMH      plan-1    N         0.020
 CMH      plan-1    CA        0.020
 CMH      plan-1    HN1       0.020
 CMH      plan-1    HN2       0.020
 CMH      plan-2    C         0.020
 CMH      plan-2    CA        0.020
 CMH      plan-2    O         0.020
 CMH      plan-2    OXT       0.020
# ------------------------------------------------------
