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
INO      INO '2-HYDROXYISONICOTINIC ACID N-OXIDE  ' non-polymer        15  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_INO
#
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
 INO           O4     O    O        -1.000      0.000    0.000    0.000
 INO           N1     N    NR6       1.000     -1.397    0.233   -0.004
 INO           C6     C    CR16      0.000     -1.838    1.478    0.006
 INO           H6     H    H         0.000     -1.128    2.296    0.017
 INO           C5     C    CR16      0.000     -3.190    1.752    0.002
 INO           H5     H    H         0.000     -3.542    2.776    0.010
 INO           C4     C    CR6       0.000     -4.100    0.688   -0.011
 INO           C7     C    C         0.000     -5.559    0.937   -0.015
 INO           O2     O    OC       -0.500     -5.993    2.110   -0.005
 INO           O1     O    OC       -0.500     -6.357   -0.026   -0.026
 INO           C3     C    CR16      0.000     -3.595   -0.615   -0.015
 INO           H3     H    H         0.000     -4.265   -1.466   -0.017
 INO           C2     C    CR6       0.000     -2.221   -0.802   -0.016
 INO           O3     O    OH1       0.000     -1.715   -2.062   -0.026
 INO           HO3    H    H         0.000     -1.598   -2.369    0.884
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
 INO      O4     n/a    N1     START
 INO      N1     O4     C6     .
 INO      C6     N1     C5     .
 INO      H6     C6     .      .
 INO      C5     C6     C4     .
 INO      H5     C5     .      .
 INO      C4     C5     C3     .
 INO      C7     C4     O1     .
 INO      O2     C7     .      .
 INO      O1     C7     .      .
 INO      C3     C4     C2     .
 INO      H3     C3     .      .
 INO      C2     C3     O3     .
 INO      O3     C2     HO3    .
 INO      HO3    O3     .      END
 INO      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
 INO      N1     C2        single      1.410    0.020
 INO      C6     N1        double      1.337    0.020
 INO      N1     O4        single      1.240    0.020
 INO      C2     C3        double      1.390    0.020
 INO      O3     C2        single      1.362    0.020
 INO      C3     C4        single      1.390    0.020
 INO      H3     C3        single      1.083    0.020
 INO      C4     C5        double      1.390    0.020
 INO      C7     C4        single      1.500    0.020
 INO      C5     C6        single      1.390    0.020
 INO      H5     C5        single      1.083    0.020
 INO      H6     C6        single      1.083    0.020
 INO      O1     C7        deloc       1.250    0.020
 INO      O2     C7        deloc       1.250    0.020
 INO      HO3    O3        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
 INO      O4     N1     C6      120.000    3.000
 INO      O4     N1     C2      120.000    3.000
 INO      C6     N1     C2      120.000    3.000
 INO      N1     C6     H6      120.000    3.000
 INO      N1     C6     C5      120.000    3.000
 INO      H6     C6     C5      120.000    3.000
 INO      C6     C5     H5      120.000    3.000
 INO      C6     C5     C4      120.000    3.000
 INO      H5     C5     C4      120.000    3.000
 INO      C5     C4     C7      120.000    3.000
 INO      C5     C4     C3      120.000    3.000
 INO      C7     C4     C3      120.000    3.000
 INO      C4     C7     O2      120.000    3.000
 INO      C4     C7     O1      120.000    3.000
 INO      O2     C7     O1      123.000    3.000
 INO      C4     C3     H3      120.000    3.000
 INO      C4     C3     C2      120.000    3.000
 INO      H3     C3     C2      120.000    3.000
 INO      C3     C2     O3      120.000    3.000
 INO      C3     C2     N1      120.000    3.000
 INO      O3     C2     N1      120.000    3.000
 INO      C2     O3     HO3     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
 INO      CONST_1  O4     N1     C2     C3       180.000    0.000   0
 INO      CONST_2  O4     N1     C6     C5       180.000    0.000   0
 INO      CONST_3  N1     C6     C5     C4         0.000    0.000   0
 INO      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 INO      var_1    C5     C4     C7     O1      -179.966   20.000   1
 INO      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 INO      CONST_6  C4     C3     C2     O3       180.000    0.000   0
 INO      var_2    C3     C2     O3     HO3      -89.781   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
 INO      plan-1    N1        0.020
 INO      plan-1    C2        0.020
 INO      plan-1    C6        0.020
 INO      plan-1    O4        0.020
 INO      plan-1    C3        0.020
 INO      plan-1    C4        0.020
 INO      plan-1    C5        0.020
 INO      plan-1    O3        0.020
 INO      plan-1    H3        0.020
 INO      plan-1    C7        0.020
 INO      plan-1    H5        0.020
 INO      plan-1    H6        0.020
 INO      plan-2    C7        0.020
 INO      plan-2    C4        0.020
 INO      plan-2    O1        0.020
 INO      plan-2    O2        0.020
# ------------------------------------------------------
