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
SHO      SHO '5-HYDROXYLAEVULINIC ACID            ' non-polymer        17   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SHO
#
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
 SHO           OXT    O    OC       -0.500      0.000    0.000    0.000
 SHO           C      C    C         0.000     -0.898    0.000   -0.871
 SHO           O      O    OC       -0.500     -0.591    0.000   -2.084
 SHO           CA     C    CH2       0.000     -2.347    0.000   -0.458
 SHO           HAC1   H    H         0.000     -2.837   -0.891   -0.856
 SHO           HAC2   H    H         0.000     -2.837    0.891   -0.856
 SHO           CB     C    CH2       0.000     -2.444    0.000    1.067
 SHO           HBC1   H    H         0.000     -1.952    0.891    1.462
 SHO           HBC2   H    H         0.000     -1.952   -0.891    1.462
 SHO           CG     C    CH2       0.000     -3.915    0.000    1.485
 SHO           HGC1   H    H         0.000     -4.405   -0.891    1.088
 SHO           HGC2   H    H         0.000     -4.405    0.891    1.088
 SHO           CD     C    CH2       0.000     -4.012    0.000    3.011
 SHO           HDC1   H    H         0.000     -3.520    0.891    3.406
 SHO           HDC2   H    H         0.000     -3.520   -0.891    3.406
 SHO           OE1    O    OH1       0.000     -5.386    0.000    3.402
 SHO           HE1    H    H         0.000     -5.445    0.000    4.367
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
 SHO      OXT    n/a    C      START
 SHO      C      OXT    CA     .
 SHO      O      C      .      .
 SHO      CA     C      CB     .
 SHO      HAC1   CA     .      .
 SHO      HAC2   CA     .      .
 SHO      CB     CA     CG     .
 SHO      HBC1   CB     .      .
 SHO      HBC2   CB     .      .
 SHO      CG     CB     CD     .
 SHO      HGC1   CG     .      .
 SHO      HGC2   CG     .      .
 SHO      CD     CG     OE1    .
 SHO      HDC1   CD     .      .
 SHO      HDC2   CD     .      .
 SHO      OE1    CD     HE1    .
 SHO      HE1    OE1    .      END
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
 SHO      CB     CA        single      1.524    0.020
 SHO      CA     C         single      1.510    0.020
 SHO      HAC1   CA        single      1.092    0.020
 SHO      HAC2   CA        single      1.092    0.020
 SHO      CG     CB        single      1.524    0.020
 SHO      HBC1   CB        single      1.092    0.020
 SHO      HBC2   CB        single      1.092    0.020
 SHO      CD     CG        single      1.524    0.020
 SHO      HGC1   CG        single      1.092    0.020
 SHO      HGC2   CG        single      1.092    0.020
 SHO      OE1    CD        single      1.432    0.020
 SHO      HDC1   CD        single      1.092    0.020
 SHO      HDC2   CD        single      1.092    0.020
 SHO      O      C         deloc       1.250    0.020
 SHO      C      OXT       deloc       1.250    0.020
 SHO      HE1    OE1       single      0.967    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
 SHO      OXT    C      O       123.000    3.000
 SHO      OXT    C      CA      118.500    3.000
 SHO      O      C      CA      118.500    3.000
 SHO      C      CA     HAC1    109.470    3.000
 SHO      C      CA     HAC2    109.470    3.000
 SHO      C      CA     CB      109.470    3.000
 SHO      HAC1   CA     HAC2    107.900    3.000
 SHO      HAC1   CA     CB      109.470    3.000
 SHO      HAC2   CA     CB      109.470    3.000
 SHO      CA     CB     HBC1    109.470    3.000
 SHO      CA     CB     HBC2    109.470    3.000
 SHO      CA     CB     CG      111.000    3.000
 SHO      HBC1   CB     HBC2    107.900    3.000
 SHO      HBC1   CB     CG      109.470    3.000
 SHO      HBC2   CB     CG      109.470    3.000
 SHO      CB     CG     HGC1    109.470    3.000
 SHO      CB     CG     HGC2    109.470    3.000
 SHO      CB     CG     CD      111.000    3.000
 SHO      HGC1   CG     HGC2    107.900    3.000
 SHO      HGC1   CG     CD      109.470    3.000
 SHO      HGC2   CG     CD      109.470    3.000
 SHO      CG     CD     HDC1    109.470    3.000
 SHO      CG     CD     HDC2    109.470    3.000
 SHO      CG     CD     OE1     109.470    3.000
 SHO      HDC1   CD     HDC2    107.900    3.000
 SHO      HDC1   CD     OE1     109.470    3.000
 SHO      HDC2   CD     OE1     109.470    3.000
 SHO      CD     OE1    HE1     109.470    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
 SHO      var_1    OXT    C      CA     CB         0.000   20.000   3
 SHO      var_2    C      CA     CB     CG       180.000   20.000   3
 SHO      var_3    CA     CB     CG     CD       180.000   20.000   3
 SHO      var_4    CB     CG     CD     OE1      180.000   20.000   3
 SHO      var_5    CG     CD     OE1    HE1      180.000   20.000   1
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
 SHO      plan-1    C         0.020
 SHO      plan-1    CA        0.000
 SHO      plan-1    O         0.000
 SHO      plan-1    OXT       0.000
# ------------------------------------------------------
