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
GAG      GAG '3-HYDROXYISOXAZOLE-4-CARBOXYLIC ACID' non-polymer        11   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GAG
#
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
 GAG           O11    O    OC       -0.500      0.000    0.000    0.000
 GAG           COO    C    C         0.000     -0.517   -0.010   -1.139
 GAG           O12    O    OC       -0.500      0.212   -0.032   -2.156
 GAG           C1     C    CR5       0.000     -1.981    0.004   -1.281
 GAG           C5     C    CR15      0.000     -2.728   -0.003   -2.434
 GAG           H5     H    H         0.000     -2.353   -0.020   -3.450
 GAG           O4     O    O2        0.000     -4.008    0.016   -2.055
 GAG           N3     N    NRD5      0.000     -4.150    0.034   -0.857
 GAG           C2     C    CR5       0.000     -3.008    0.025   -0.225
 GAG           O20    O    OH1       0.000     -2.809    0.041    1.117
 GAG           H20    H    H         0.000     -2.758   -0.791    1.567
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
 GAG      O11    n/a    COO    START
 GAG      COO    O11    C1     .
 GAG      O12    COO    .      .
 GAG      C1     COO    C5     .
 GAG      C5     C1     O4     .
 GAG      H5     C5     .      .
 GAG      O4     C5     N3     .
 GAG      N3     O4     C2     .
 GAG      C2     N3     O20    .
 GAG      O20    C2     H20    .
 GAG      H20    O20    .      END
 GAG      C2     C1     .    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
 GAG      O20    C2        single      1.480    0.020
 GAG      H20    O20       single      0.967    0.020
 GAG      C2     C1        single      1.490    0.020
 GAG      C2     N3        double      1.350    0.020
 GAG      C1     COO       single      1.490    0.020
 GAG      C5     C1        double      1.387    0.020
 GAG      O12    COO       deloc       1.250    0.020
 GAG      COO    O11       deloc       1.250    0.020
 GAG      O4     C5        single      1.380    0.020
 GAG      H5     C5        single      1.083    0.020
 GAG      N3     O4        single      1.337    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
 GAG      O11    COO    O12     123.000    3.000
 GAG      O11    COO    C1      120.000    3.000
 GAG      O12    COO    C1      120.000    3.000
 GAG      COO    C1     C5      126.000    3.000
 GAG      COO    C1     C2      117.000    3.000
 GAG      C5     C1     C2      108.000    3.000
 GAG      C1     C5     H5      126.000    3.000
 GAG      C1     C5     O4      108.000    3.000
 GAG      H5     C5     O4      126.000    3.000
 GAG      C5     O4     N3      120.000    3.000
 GAG      O4     N3     C2      108.000    3.000
 GAG      N3     C2     O20     108.000    3.000
 GAG      N3     C2     C1      108.000    3.000
 GAG      O20    C2     C1      108.000    3.000
 GAG      C2     O20    H20     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
 GAG      var_1    O11    COO    C1     C5       179.985   20.000   1
 GAG      CONST_1  COO    C1     C5     O4       180.000    0.000   0
 GAG      CONST_2  C1     C5     O4     N3         0.000    0.000   0
 GAG      CONST_3  C5     O4     N3     C2         0.000    0.000   0
 GAG      CONST_4  O4     N3     C2     O20      180.000    0.000   0
 GAG      CONST_5  N3     C2     C1     COO      180.000    0.000   0
 GAG      var_2    N3     C2     O20    H20       90.029   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
 GAG      plan-1    C2        0.020
 GAG      plan-1    O20       0.020
 GAG      plan-1    C1        0.020
 GAG      plan-1    N3        0.020
 GAG      plan-1    C5        0.020
 GAG      plan-1    O4        0.020
 GAG      plan-1    COO       0.020
 GAG      plan-1    H5        0.020
 GAG      plan-2    COO       0.020
 GAG      plan-2    C1        0.020
 GAG      plan-2    O12       0.020
 GAG      plan-2    O11       0.020
# ------------------------------------------------------
