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
HPY      HPY '4-HYDROXY-3,4-DIHYDRO-1H-PYRIMIDIN-2' non-polymer        14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HPY
#
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
 HPY           O2     O    O         0.000      0.000    0.000    0.000
 HPY           C2     C    CR6       0.000     -1.046    0.060    0.616
 HPY           N3     N    NR16      0.000     -2.191    0.302   -0.054
 HPY           H3     H    H         0.000     -2.186    0.436   -1.086
 HPY           C4     C    CH1       0.000     -3.446    0.373    0.709
 HPY           H4     H    H         0.000     -3.893    1.362    0.532
 HPY           O4     O    OH1       0.000     -4.337   -0.611    0.181
 HPY           HO4    H    H         0.000     -5.192   -0.545    0.628
 HPY           C5     C    CR16      0.000     -3.357    0.166    2.206
 HPY           H5     H    H         0.000     -4.243    0.203    2.826
 HPY           C6     C    CR16      0.000     -2.169   -0.061    2.733
 HPY           H6     H    H         0.000     -2.081   -0.210    3.802
 HPY           N1     N    NR16      0.000     -1.031   -0.112    1.944
 HPY           H1     H    H         0.000     -0.117   -0.294    2.407
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
 HPY      O2     n/a    C2     START
 HPY      C2     O2     N3     .
 HPY      N3     C2     C4     .
 HPY      H3     N3     .      .
 HPY      C4     N3     C5     .
 HPY      H4     C4     .      .
 HPY      O4     C4     HO4    .
 HPY      HO4    O4     .      .
 HPY      C5     C4     C6     .
 HPY      H5     C5     .      .
 HPY      C6     C5     N1     .
 HPY      H6     C6     .      .
 HPY      N1     C6     H1     .
 HPY      H1     N1     .      END
 HPY      N1     C2     .    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
 HPY      N1     C2        single      1.337    0.020
 HPY      N1     C6        single      1.337    0.020
 HPY      H1     N1        single      1.040    0.020
 HPY      C2     O2        double      1.250    0.020
 HPY      N3     C2        single      1.337    0.020
 HPY      C4     N3        single      1.465    0.020
 HPY      H3     N3        single      1.040    0.020
 HPY      O4     C4        single      1.432    0.020
 HPY      C5     C4        single      1.460    0.020
 HPY      H4     C4        single      1.099    0.020
 HPY      HO4    O4        single      0.967    0.020
 HPY      C6     C5        double      1.390    0.020
 HPY      H5     C5        single      1.083    0.020
 HPY      H6     C6        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
 HPY      O2     C2     N3      120.000    3.000
 HPY      O2     C2     N1      120.000    3.000
 HPY      N3     C2     N1      120.000    3.000
 HPY      C2     N3     H3      120.000    3.000
 HPY      C2     N3     C4      120.000    3.000
 HPY      H3     N3     C4      120.000    3.000
 HPY      N3     C4     H4      109.500    3.000
 HPY      N3     C4     O4      109.500    3.000
 HPY      N3     C4     C5      109.500    3.000
 HPY      H4     C4     O4      109.470    3.000
 HPY      H4     C4     C5      109.500    3.000
 HPY      O4     C4     C5      109.500    3.000
 HPY      C4     O4     HO4     109.470    3.000
 HPY      C4     C5     H5      120.000    3.000
 HPY      C4     C5     C6      120.000    3.000
 HPY      H5     C5     C6      120.000    3.000
 HPY      C5     C6     H6      120.000    3.000
 HPY      C5     C6     N1      120.000    3.000
 HPY      H6     C6     N1      120.000    3.000
 HPY      C6     N1     H1      120.000    3.000
 HPY      C6     N1     C2      120.000    3.000
 HPY      H1     N1     C2      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
 HPY      CONST_1  O2     C2     N3     C4       180.000    0.000   0
 HPY      CONST_2  C2     N3     C4     C5         0.000    0.000   0
 HPY      var_1    N3     C4     O4     HO4     -176.229   20.000   1
 HPY      CONST_3  N3     C4     C5     C6         0.000    0.000   0
 HPY      CONST_4  C4     C5     C6     N1         0.000    0.000   0
 HPY      CONST_5  C5     C6     N1     C2         0.000    0.000   0
 HPY      CONST_6  C6     N1     C2     O2       180.000    0.000   0
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
 HPY      chir_01  C4     N3     O4     C5        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
 HPY      plan-1    N1        0.020
 HPY      plan-1    C2        0.020
 HPY      plan-1    C6        0.020
 HPY      plan-1    H1        0.020
 HPY      plan-1    N3        0.020
 HPY      plan-1    C4        0.020
 HPY      plan-1    C5        0.020
 HPY      plan-1    O2        0.020
 HPY      plan-1    H3        0.020
 HPY      plan-1    H5        0.020
 HPY      plan-1    H6        0.020
# ------------------------------------------------------
