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
MHV      MHV '4-OXO-L-PIPECOLIC ACID              ' non-polymer        18  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHV
#
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
 MHV           OXT    O    OC       -0.500      0.000    0.000    0.000
 MHV           C      C    C         0.000     -1.158    0.385   -0.274
 MHV           O      O    OC       -0.500     -1.340    1.219   -1.188
 MHV           CA     C    CH1       0.000     -2.334   -0.155    0.498
 MHV           HA     H    H         0.000     -2.067   -0.237    1.561
 MHV           CB     C    CH2       0.000     -2.710   -1.539   -0.044
 MHV           HB1    H    H         0.000     -1.911   -2.253    0.167
 MHV           HB2    H    H         0.000     -2.875   -1.486   -1.122
 MHV           CG     C    C         0.000     -3.983   -1.987    0.642
 MHV           OD1    O    O         0.000     -4.072   -3.086    1.136
 MHV           CD2    C    CH2       0.000     -5.140   -1.011    0.689
 MHV           HD1    H    H         0.000     -5.909   -1.375    1.373
 MHV           HD2    H    H         0.000     -5.569   -0.891   -0.308
 MHV           CE     C    CH2       0.000     -4.610    0.339    1.185
 MHV           HE1    H    H         0.000     -4.282    0.242    2.222
 MHV           HE2    H    H         0.000     -5.403    1.087    1.123
 MHV           N      N    NH1       0.000     -3.477    0.755    0.349
 MHV           H      H    H         0.000     -3.483    1.566   -0.254
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
 MHV      OXT    n/a    C      START
 MHV      C      OXT    CA     .
 MHV      O      C      .      .
 MHV      CA     C      CB     .
 MHV      HA     CA     .      .
 MHV      CB     CA     CG     .
 MHV      HB1    CB     .      .
 MHV      HB2    CB     .      .
 MHV      CG     CB     CD2    .
 MHV      OD1    CG     .      .
 MHV      CD2    CG     CE     .
 MHV      HD1    CD2    .      .
 MHV      HD2    CD2    .      .
 MHV      CE     CD2    N      .
 MHV      HE1    CE     .      .
 MHV      HE2    CE     .      .
 MHV      N      CE     H      .
 MHV      H      N      .      END
 MHV      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
 MHV      N      CA        single      1.450    0.020
 MHV      N      CE        single      1.450    0.020
 MHV      CA     C         single      1.500    0.020
 MHV      CB     CA        single      1.524    0.020
 MHV      O      C         deloc       1.250    0.020
 MHV      C      OXT       deloc       1.250    0.020
 MHV      CG     CB        single      1.510    0.020
 MHV      OD1    CG        double      1.220    0.020
 MHV      CD2    CG        single      1.510    0.020
 MHV      CE     CD2       single      1.524    0.020
 MHV      H      N         single      1.010    0.020
 MHV      HA     CA        single      1.099    0.020
 MHV      HE1    CE        single      1.092    0.020
 MHV      HE2    CE        single      1.092    0.020
 MHV      HB1    CB        single      1.092    0.020
 MHV      HB2    CB        single      1.092    0.020
 MHV      HD1    CD2       single      1.092    0.020
 MHV      HD2    CD2       single      1.092    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
 MHV      OXT    C      O       123.000    3.000
 MHV      OXT    C      CA      118.500    3.000
 MHV      O      C      CA      118.500    3.000
 MHV      C      CA     HA      108.810    3.000
 MHV      C      CA     CB      109.470    3.000
 MHV      C      CA     N       111.600    3.000
 MHV      HA     CA     CB      108.340    3.000
 MHV      HA     CA     N       108.550    3.000
 MHV      CB     CA     N       110.000    3.000
 MHV      CA     CB     HB1     109.470    3.000
 MHV      CA     CB     HB2     109.470    3.000
 MHV      CA     CB     CG      109.470    3.000
 MHV      HB1    CB     HB2     107.900    3.000
 MHV      HB1    CB     CG      109.470    3.000
 MHV      HB2    CB     CG      109.470    3.000
 MHV      CB     CG     OD1     120.500    3.000
 MHV      CB     CG     CD2     120.000    3.000
 MHV      OD1    CG     CD2     120.500    3.000
 MHV      CG     CD2    HD1     109.470    3.000
 MHV      CG     CD2    HD2     109.470    3.000
 MHV      CG     CD2    CE      109.470    3.000
 MHV      HD1    CD2    HD2     107.900    3.000
 MHV      HD1    CD2    CE      109.470    3.000
 MHV      HD2    CD2    CE      109.470    3.000
 MHV      CD2    CE     HE1     109.470    3.000
 MHV      CD2    CE     HE2     109.470    3.000
 MHV      CD2    CE     N       112.000    3.000
 MHV      HE1    CE     HE2     107.900    3.000
 MHV      HE1    CE     N       109.470    3.000
 MHV      HE2    CE     N       109.470    3.000
 MHV      CE     N      H       118.500    3.000
 MHV      CE     N      CA      120.000    3.000
 MHV      H      N      CA      118.500    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
 MHV      var_1    OXT    C      CA     CB       -80.088   20.000   3
 MHV      var_2    C      CA     CB     CG       180.000   20.000   3
 MHV      var_3    CA     CB     CG     CD2       60.000   20.000   3
 MHV      var_4    CB     CG     CD2    CE       -60.000   20.000   3
 MHV      var_5    CG     CD2    CE     N         60.000   20.000   3
 MHV      var_6    CD2    CE     N      CA       -60.000   20.000   3
 MHV      var_7    CE     N      CA     C        180.000   20.000   3
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
 MHV      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
 MHV      plan-1    N         0.020
 MHV      plan-1    CA        0.020
 MHV      plan-1    CE        0.020
 MHV      plan-1    H         0.020
 MHV      plan-2    C         0.020
 MHV      plan-2    CA        0.020
 MHV      plan-2    O         0.020
 MHV      plan-2    OXT       0.020
 MHV      plan-3    CG        0.020
 MHV      plan-3    CB        0.020
 MHV      plan-3    OD1       0.020
 MHV      plan-3    CD2       0.020
# ------------------------------------------------------
