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
MHS      MHS 'N1-METHYLATED HISTIDINE             ' peptide            22  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHS
#
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
 MHS           N      N    NH2       0.000      0.000    0.000    0.000
 MHS           HN1    H    H         0.000      0.836   -0.530   -0.217
 MHS           HN2    H    H         0.000     -0.377    0.637   -0.692
 MHS           CA     C    CH1       0.000     -0.659   -0.154    1.304
 MHS           HA     H    H         0.000     -0.598    0.792    1.860
 MHS           CB     C    CH2       0.000     -2.127   -0.528    1.092
 MHS           HB2    H    H         0.000     -2.616   -0.645    2.061
 MHS           HB3    H    H         0.000     -2.186   -1.468    0.540
 MHS           CG     C    CR5       0.000     -2.814    0.560    0.309
 MHS           CD2    C    CR15      0.000     -2.920    0.640   -1.031
 MHS           HD2    H    H         0.000     -2.522   -0.071   -1.744
 MHS           NE2    N    NRD5      0.000     -3.602    1.755   -1.327
 MHS           CE1    C    CR15      0.000     -3.929    2.367   -0.223
 MHS           HE1    H    H         0.000     -4.484    3.294   -0.155
 MHS           ND1    N    NR5       0.000     -3.459    1.652    0.822
 MHS           CM     C    CH3       0.000     -3.606    1.987    2.241
 MHS           HM3    H    H         0.000     -2.776    1.609    2.776
 MHS           HM2    H    H         0.000     -3.651    3.038    2.348
 MHS           HM1    H    H         0.000     -4.497    1.552    2.611
 MHS           C      C    C         0.000      0.029   -1.243    2.087
 MHS           O      O    OC       -0.500      0.576   -2.195    1.488
 MHS           OXT    O    OC       -0.500      0.054   -1.193    3.337
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
 MHS      N      n/a    CA     START
 MHS      HN1    N      .      .
 MHS      HN2    N      .      .
 MHS      CA     N      C      .
 MHS      HA     CA     .      .
 MHS      CB     CA     CG     .
 MHS      HB2    CB     .      .
 MHS      HB3    CB     .      .
 MHS      CG     CB     CD2    .
 MHS      CD2    CG     NE2    .
 MHS      HD2    CD2    .      .
 MHS      NE2    CD2    CE1    .
 MHS      CE1    NE2    ND1    .
 MHS      HE1    CE1    .      .
 MHS      ND1    CE1    CM     .
 MHS      CM     ND1    HM1    .
 MHS      HM3    CM     .      .
 MHS      HM2    CM     .      .
 MHS      HM1    CM     .      .
 MHS      C      CA     .      END
 MHS      O      C      .      .
 MHS      OXT    C      .      .
 MHS      CG     ND1    .    ADD
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
 MHS      CA     N         single      1.450    0.020
 MHS      C      CA        single      1.500    0.020
 MHS      CB     CA        single      1.524    0.020
 MHS      HA     CA        single      1.099    0.020
 MHS      O      C         deloc       1.250    0.020
 MHS      OXT    C         deloc       1.250    0.020
 MHS      CG     CB        single      1.510    0.020
 MHS      HB2    CB        single      1.092    0.020
 MHS      HB3    CB        single      1.092    0.020
 MHS      CG     ND1       single      1.337    0.020
 MHS      CD2    CG        double      1.387    0.020
 MHS      ND1    CE1       single      1.337    0.020
 MHS      CM     ND1       single      1.485    0.020
 MHS      NE2    CD2       single      1.350    0.020
 MHS      HD2    CD2       single      1.083    0.020
 MHS      CE1    NE2       double      1.350    0.020
 MHS      HE1    CE1       single      1.083    0.020
 MHS      HM1    CM        single      1.059    0.020
 MHS      HM2    CM        single      1.059    0.020
 MHS      HM3    CM        single      1.059    0.020
 MHS      HN1    N         single      1.010    0.020
 MHS      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
 MHS      HN1    N      HN2     120.000    3.000
 MHS      HN1    N      CA      120.000    3.000
 MHS      HN2    N      CA      120.000    3.000
 MHS      N      CA     HA      109.470    3.000
 MHS      N      CA     CB      109.470    3.000
 MHS      N      CA     C       109.470    3.000
 MHS      HA     CA     CB      108.340    3.000
 MHS      HA     CA     C       108.810    3.000
 MHS      CB     CA     C       109.470    3.000
 MHS      CA     CB     HB2     109.470    3.000
 MHS      CA     CB     HB3     109.470    3.000
 MHS      CA     CB     CG      109.470    3.000
 MHS      HB2    CB     HB3     107.900    3.000
 MHS      HB2    CB     CG      109.470    3.000
 MHS      HB3    CB     CG      109.470    3.000
 MHS      CB     CG     CD2     126.000    3.000
 MHS      CB     CG     ND1     126.000    3.000
 MHS      CD2    CG     ND1     108.000    3.000
 MHS      CG     CD2    HD2     126.000    3.000
 MHS      CG     CD2    NE2     108.000    3.000
 MHS      HD2    CD2    NE2     126.000    3.000
 MHS      CD2    NE2    CE1     108.000    3.000
 MHS      NE2    CE1    HE1     126.000    3.000
 MHS      NE2    CE1    ND1     108.000    3.000
 MHS      HE1    CE1    ND1     126.000    3.000
 MHS      CE1    ND1    CM      126.000    3.000
 MHS      CE1    ND1    CG      108.000    3.000
 MHS      CM     ND1    CG      126.000    3.000
 MHS      ND1    CM     HM3     109.470    3.000
 MHS      ND1    CM     HM2     109.470    3.000
 MHS      ND1    CM     HM1     109.470    3.000
 MHS      HM3    CM     HM2     109.470    3.000
 MHS      HM3    CM     HM1     109.470    3.000
 MHS      HM2    CM     HM1     109.470    3.000
 MHS      CA     C      O       118.500    3.000
 MHS      CA     C      OXT     118.500    3.000
 MHS      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
 MHS      var_1    HN2    N      CA     C        175.000   20.000   1
 MHS      var_2    N      CA     CB     CG       -60.095   20.000   3
 MHS      var_3    CA     CB     CG     CD2       90.034   20.000   2
 MHS      CONST_1  CB     CG     ND1    CE1      180.000    0.000   0
 MHS      CONST_2  CB     CG     CD2    NE2      180.000    0.000   0
 MHS      CONST_3  CG     CD2    NE2    CE1        0.000    0.000   0
 MHS      CONST_4  CD2    NE2    CE1    ND1        0.000    0.000   0
 MHS      CONST_5  NE2    CE1    ND1    CM       180.000    0.000   0
 MHS      var_4    CE1    ND1    CM     HM1       89.947   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
 MHS      chir_01  CA     N      C      CB        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
 MHS      plan-1    N         0.020
 MHS      plan-1    CA        0.020
 MHS      plan-1    HN1       0.020
 MHS      plan-1    HN2       0.020
 MHS      plan-2    C         0.020
 MHS      plan-2    CA        0.020
 MHS      plan-2    O         0.020
 MHS      plan-2    OXT       0.020
 MHS      plan-3    CG        0.020
 MHS      plan-3    CB        0.020
 MHS      plan-3    ND1       0.020
 MHS      plan-3    CD2       0.020
 MHS      plan-3    CE1       0.020
 MHS      plan-3    NE2       0.020
 MHS      plan-3    CM        0.020
 MHS      plan-3    HD2       0.020
 MHS      plan-3    HE1       0.020
# ------------------------------------------------------
