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
MHW      MHW '3-HYDROXYPICOLINIC ACID             ' non-polymer        14  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHW
#
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
 MHW           OXT    O    OC       -0.500      0.000    0.000    0.000
 MHW           C      C    C         0.000     -1.217   -0.288   -0.008
 MHW           O      O    OC       -0.500     -1.578   -1.486   -0.023
 MHW           CA     C    CR6       0.000     -2.229    0.789    0.000
 MHW           CB     C    CR6       0.000     -3.591    0.462   -0.008
 MHW           OG1    O    OH1       0.000     -3.989   -0.833   -0.024
 MHW           HG1    H    H         0.000     -4.086   -1.150    0.885
 MHW           CG2    C    CR16      0.000     -4.530    1.492   -0.001
 MHW           HG2    H    H         0.000     -5.591    1.274   -0.007
 MHW           CD     C    CR16      0.000     -4.075    2.798    0.015
 MHW           HD     H    H         0.000     -4.779    3.621    0.021
 MHW           CE     C    CR16      0.000     -2.710    3.045    0.023
 MHW           HE     H    H         0.000     -2.355    4.068    0.036
 MHW           N      N    NRD6      0.000     -1.842    2.059    0.016
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
 MHW      OXT    n/a    C      START
 MHW      C      OXT    CA     .
 MHW      O      C      .      .
 MHW      CA     C      CB     .
 MHW      CB     CA     CG2    .
 MHW      OG1    CB     HG1    .
 MHW      HG1    OG1    .      .
 MHW      CG2    CB     CD     .
 MHW      HG2    CG2    .      .
 MHW      CD     CG2    CE     .
 MHW      HD     CD     .      .
 MHW      CE     CD     N      .
 MHW      HE     CE     .      .
 MHW      N      CE     .      END
 MHW      N      CA     .    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
 MHW      N      CA        double      1.350    0.020
 MHW      N      CE        single      1.337    0.020
 MHW      CA     C         single      1.500    0.020
 MHW      CB     CA        single      1.487    0.020
 MHW      O      C         deloc       1.250    0.020
 MHW      C      OXT       deloc       1.250    0.020
 MHW      OG1    CB        single      1.362    0.020
 MHW      CG2    CB        double      1.390    0.020
 MHW      CD     CG2       single      1.390    0.020
 MHW      CE     CD        double      1.390    0.020
 MHW      HE     CE        single      1.083    0.020
 MHW      HG1    OG1       single      0.967    0.020
 MHW      HG2    CG2       single      1.083    0.020
 MHW      HD     CD        single      1.083    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
 MHW      OXT    C      O       123.000    3.000
 MHW      OXT    C      CA      120.000    3.000
 MHW      O      C      CA      120.000    3.000
 MHW      C      CA     CB      120.000    3.000
 MHW      C      CA     N       120.000    3.000
 MHW      CB     CA     N       120.000    3.000
 MHW      CA     CB     OG1     120.000    3.000
 MHW      CA     CB     CG2     120.000    3.000
 MHW      OG1    CB     CG2     120.000    3.000
 MHW      CB     OG1    HG1     109.470    3.000
 MHW      CB     CG2    HG2     120.000    3.000
 MHW      CB     CG2    CD      120.000    3.000
 MHW      HG2    CG2    CD      120.000    3.000
 MHW      CG2    CD     HD      120.000    3.000
 MHW      CG2    CD     CE      120.000    3.000
 MHW      HD     CD     CE      120.000    3.000
 MHW      CD     CE     HE      120.000    3.000
 MHW      CD     CE     N       120.000    3.000
 MHW      HE     CE     N       120.000    3.000
 MHW      CE     N      CA      120.000    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
 MHW      var_1    OXT    C      CA     CB      -179.979   20.000   1
 MHW      CONST_1  C      CA     CB     CG2      180.000    0.000   0
 MHW      var_2    CA     CB     OG1    HG1       89.949   20.000   1
 MHW      CONST_2  CA     CB     CG2    CD         0.000    0.000   0
 MHW      CONST_3  CB     CG2    CD     CE         0.000    0.000   0
 MHW      CONST_4  CG2    CD     CE     N          0.000    0.000   0
 MHW      CONST_5  CD     CE     N      CA         0.000    0.000   0
 MHW      CONST_6  CE     N      CA     C        180.000    0.000   0
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
 MHW      plan-1    N         0.020
 MHW      plan-1    CA        0.020
 MHW      plan-1    CE        0.020
 MHW      plan-1    CB        0.020
 MHW      plan-1    CG2       0.020
 MHW      plan-1    CD        0.020
 MHW      plan-1    C         0.020
 MHW      plan-1    OG1       0.020
 MHW      plan-1    HG2       0.020
 MHW      plan-1    HD        0.020
 MHW      plan-1    HE        0.020
 MHW      plan-2    C         0.020
 MHW      plan-2    CA        0.020
 MHW      plan-2    O         0.020
 MHW      plan-2    OXT       0.020
# ------------------------------------------------------
