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
MHO      MHO 'S-OXYMETHIONINE                     ' peptide            20  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHO
#
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
 MHO           N      N    NH2       0.000      0.000    0.000    0.000
 MHO           HN1    H    H         0.000      0.916   -0.407    0.150
 MHO           HN2    H    H         0.000     -0.420   -0.047   -0.921
 MHO           CA     C    CH1       0.000     -0.712    0.652    1.107
 MHO           HA     H    H         0.000     -0.821    1.724    0.891
 MHO           CB     C    CH2       0.000     -2.095    0.021    1.267
 MHO           HB2    H    H         0.000     -2.622    0.506    2.091
 MHO           HB3    H    H         0.000     -1.985   -1.044    1.483
 MHO           CG     C    CH2       0.000     -2.891    0.201   -0.027
 MHO           HG2    H    H         0.000     -2.361   -0.284   -0.849
 MHO           HG3    H    H         0.000     -2.998    1.266   -0.242
 MHO           SD     S    S3        0.000     -4.532   -0.548    0.164
 MHO           CE     C    CH3       0.000     -5.231   -0.195   -1.473
 MHO           HE3    H    H         0.000     -5.260    0.856   -1.650
 MHO           HE2    H    H         0.000     -4.642   -0.647   -2.238
 MHO           HE1    H    H         0.000     -6.225   -0.575   -1.546
 MHO           OD1    O    O         0.000     -4.395   -1.952    0.327
 MHO           C      C    C         0.000      0.073    0.476    2.381
 MHO           O      O    OC       -0.500      0.785   -0.540    2.542
 MHO           OXT    O    OC       -0.500      0.011    1.345    3.279
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
 MHO      N      n/a    CA     START
 MHO      HN1    N      .      .
 MHO      HN2    N      .      .
 MHO      CA     N      C      .
 MHO      HA     CA     .      .
 MHO      CB     CA     CG     .
 MHO      HB2    CB     .      .
 MHO      HB3    CB     .      .
 MHO      CG     CB     SD     .
 MHO      HG2    CG     .      .
 MHO      HG3    CG     .      .
 MHO      SD     CG     OD1    .
 MHO      CE     SD     HE1    .
 MHO      HE3    CE     .      .
 MHO      HE2    CE     .      .
 MHO      HE1    CE     .      .
 MHO      OD1    SD     .      .
 MHO      C      CA     .      END
 MHO      O      C      .      .
 MHO      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
 MHO      CA     N         single      1.450    0.020
 MHO      CB     CA        single      1.524    0.020
 MHO      C      CA        single      1.500    0.020
 MHO      HA     CA        single      1.099    0.020
 MHO      CG     CB        single      1.524    0.020
 MHO      HB2    CB        single      1.092    0.020
 MHO      HB3    CB        single      1.092    0.020
 MHO      SD     CG        single      1.707    0.020
 MHO      HG2    CG        single      1.092    0.020
 MHO      HG3    CG        single      1.092    0.020
 MHO      CE     SD        single      1.707    0.020
 MHO      OD1    SD        double      1.480    0.020
 MHO      HE1    CE        single      1.059    0.020
 MHO      HE2    CE        single      1.059    0.020
 MHO      HE3    CE        single      1.059    0.020
 MHO      O      C         deloc       1.250    0.020
 MHO      OXT    C         deloc       1.250    0.020
 MHO      HN1    N         single      1.010    0.020
 MHO      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
 MHO      HN1    N      HN2     120.000    3.000
 MHO      HN1    N      CA      120.000    3.000
 MHO      HN2    N      CA      120.000    3.000
 MHO      N      CA     HA      109.470    3.000
 MHO      N      CA     CB      109.470    3.000
 MHO      N      CA     C       109.470    3.000
 MHO      HA     CA     CB      108.340    3.000
 MHO      HA     CA     C       108.810    3.000
 MHO      CB     CA     C       109.470    3.000
 MHO      CA     CB     HB2     109.470    3.000
 MHO      CA     CB     HB3     109.470    3.000
 MHO      CA     CB     CG      111.000    3.000
 MHO      HB2    CB     HB3     107.900    3.000
 MHO      HB2    CB     CG      109.470    3.000
 MHO      HB3    CB     CG      109.470    3.000
 MHO      CB     CG     HG2     109.470    3.000
 MHO      CB     CG     HG3     109.470    3.000
 MHO      CB     CG     SD      109.500    3.000
 MHO      HG2    CG     HG3     107.900    3.000
 MHO      HG2    CG     SD      109.500    3.000
 MHO      HG3    CG     SD      109.500    3.000
 MHO      CG     SD     CE      100.012    3.000
 MHO      CG     SD     OD1     109.462    3.000
 MHO      CE     SD     OD1     109.487    3.000
 MHO      SD     CE     HE3     109.500    3.000
 MHO      SD     CE     HE2     109.500    3.000
 MHO      SD     CE     HE1     109.500    3.000
 MHO      HE3    CE     HE2     109.470    3.000
 MHO      HE3    CE     HE1     109.470    3.000
 MHO      HE2    CE     HE1     109.470    3.000
 MHO      CA     C      O       118.500    3.000
 MHO      CA     C      OXT     118.500    3.000
 MHO      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
 MHO      var_1    HN2    N      CA     C        175.000   20.000   1
 MHO      var_2    N      CA     CB     CG       -59.991   20.000   3
 MHO      var_3    CA     CB     CG     SD      -179.976   20.000   3
 MHO      var_4    CB     CG     SD     OD1      -65.041   20.000   1
 MHO      var_5    CG     SD     CE     HE1     -179.992   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
 MHO      chir_01  CA     N      CB     C         negativ
 MHO      chir_02  SD     CG     CE     OD1       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
 MHO      plan-1    N         0.020
 MHO      plan-1    CA        0.020
 MHO      plan-1    HN1       0.020
 MHO      plan-1    HN2       0.020
 MHO      plan-2    C         0.020
 MHO      plan-2    CA        0.020
 MHO      plan-2    O         0.020
 MHO      plan-2    OXT       0.020
# ------------------------------------------------------
