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
OXC      OXC 'OXONIC ACID                         ' non-polymer        15  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OXC
#
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
 OXC           OD2    O    OC       -0.500      0.000    0.000    0.000
 OXC           CG     C    C         0.000     -1.000    0.472    0.584
 OXC           OD1    O    OC       -0.500     -1.047    0.482    1.834
 OXC           C4     C    CH1       0.000     -2.148    1.027   -0.219
 OXC           H4     H    H         0.000     -2.225    2.101    0.002
 OXC           N3     N    NR16      0.000     -3.384    0.380    0.250
 OXC           HN3    H    H         0.000     -3.675    0.445    1.247
 OXC           C2     C    CR6       0.000     -4.128   -0.297   -0.646
 OXC           O2     O    O         0.000     -5.153   -0.839   -0.278
 OXC           N5     N    NR16      0.000     -1.814    0.883   -1.645
 OXC           HN5    H    H         0.000     -0.955    1.316   -2.038
 OXC           C6     C    CR6       0.000     -2.654    0.174   -2.427
 OXC           O6     O    O         0.000     -2.398    0.044   -3.608
 OXC           N1     N    NR16      0.000     -3.764   -0.388   -1.932
 OXC           HN1    H    H         0.000     -4.376   -0.924   -2.580
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
 OXC      OD2    n/a    CG     START
 OXC      CG     OD2    C4     .
 OXC      OD1    CG     .      .
 OXC      C4     CG     N5     .
 OXC      H4     C4     .      .
 OXC      N3     C4     C2     .
 OXC      HN3    N3     .      .
 OXC      C2     N3     O2     .
 OXC      O2     C2     .      .
 OXC      N5     C4     C6     .
 OXC      HN5    N5     .      .
 OXC      C6     N5     N1     .
 OXC      O6     C6     .      .
 OXC      N1     C6     HN1    .
 OXC      HN1    N1     .      END
 OXC      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
 OXC      N1     C2        single      1.337    0.020
 OXC      N1     C6        single      1.337    0.020
 OXC      HN1    N1        single      1.040    0.020
 OXC      O2     C2        double      1.250    0.020
 OXC      C2     N3        single      1.337    0.020
 OXC      N3     C4        single      1.465    0.020
 OXC      HN3    N3        single      1.040    0.020
 OXC      N5     C4        single      1.465    0.020
 OXC      C4     CG        single      1.500    0.020
 OXC      H4     C4        single      1.099    0.020
 OXC      C6     N5        single      1.337    0.020
 OXC      HN5    N5        single      1.040    0.020
 OXC      O6     C6        double      1.250    0.020
 OXC      OD1    CG        deloc       1.250    0.020
 OXC      CG     OD2       deloc       1.250    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
 OXC      OD2    CG     OD1     123.000    3.000
 OXC      OD2    CG     C4      118.500    3.000
 OXC      OD1    CG     C4      118.500    3.000
 OXC      CG     C4     H4      108.810    3.000
 OXC      CG     C4     N3      109.500    3.000
 OXC      CG     C4     N5      109.500    3.000
 OXC      H4     C4     N3      109.500    3.000
 OXC      H4     C4     N5      109.500    3.000
 OXC      N3     C4     N5      109.500    3.000
 OXC      C4     N3     HN3     120.000    3.000
 OXC      C4     N3     C2      120.000    3.000
 OXC      HN3    N3     C2      120.000    3.000
 OXC      N3     C2     O2      120.000    3.000
 OXC      N3     C2     N1      120.000    3.000
 OXC      O2     C2     N1      120.000    3.000
 OXC      C4     N5     HN5     120.000    3.000
 OXC      C4     N5     C6      120.000    3.000
 OXC      HN5    N5     C6      120.000    3.000
 OXC      N5     C6     O6      120.000    3.000
 OXC      N5     C6     N1      120.000    3.000
 OXC      O6     C6     N1      120.000    3.000
 OXC      C6     N1     HN1     120.000    3.000
 OXC      C6     N1     C2      120.000    3.000
 OXC      HN1    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
 OXC      var_1    OD2    CG     C4     N5        -0.069   20.000   3
 OXC      CONST_1  CG     C4     N3     C2      -120.000    0.000   0
 OXC      CONST_2  C4     N3     C2     O2       180.000    0.000   0
 OXC      CONST_3  CG     C4     N5     C6       120.000    0.000   0
 OXC      CONST_4  C4     N5     C6     N1         0.000    0.000   0
 OXC      CONST_5  N5     C6     N1     C2         0.000    0.000   0
 OXC      CONST_6  C6     N1     C2     N3         0.000    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
 OXC      chir_01  C4     N3     N5     CG        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
 OXC      plan-1    N1        0.020
 OXC      plan-1    C2        0.020
 OXC      plan-1    C6        0.020
 OXC      plan-1    HN1       0.020
 OXC      plan-1    N3        0.020
 OXC      plan-1    C4        0.020
 OXC      plan-1    N5        0.020
 OXC      plan-1    O2        0.020
 OXC      plan-1    HN3       0.020
 OXC      plan-1    HN5       0.020
 OXC      plan-1    O6        0.020
 OXC      plan-2    CG        0.020
 OXC      plan-2    C4        0.020
 OXC      plan-2    OD1       0.020
 OXC      plan-2    OD2       0.020
# ------------------------------------------------------
