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
NIO      NIO 'NICOTINIC ACID                      ' non-polymer        13   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NIO
#
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
 NIO           O2     O    OC       -0.500      0.000    0.000    0.000
 NIO           C6     C    C         0.000     -1.191    0.001    0.382
 NIO           O1     O    OC       -0.500     -1.455    0.000    1.605
 NIO           C2     C    CR6       0.000     -2.285    0.000   -0.610
 NIO           C1     C    CR16      0.000     -2.004    0.004   -1.976
 NIO           H1     H    H         0.000     -0.975    0.012   -2.312
 NIO           C3     C    CR16      0.000     -3.623    0.000   -0.194
 NIO           H3     H    H         0.000     -3.878    0.000    0.859
 NIO           C4     C    CR16      0.000     -4.610    0.000   -1.163
 NIO           H4     H    H         0.000     -5.655   -0.001   -0.879
 NIO           C5     C    CR16      0.000     -4.249    0.000   -2.498
 NIO           H5     H    H         0.000     -5.020    0.000   -3.258
 NIO           N      N    NRD6      0.000     -2.980   -0.001   -2.860
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
 NIO      O2     n/a    C6     START
 NIO      C6     O2     C2     .
 NIO      O1     C6     .      .
 NIO      C2     C6     C3     .
 NIO      C1     C2     H1     .
 NIO      H1     C1     .      .
 NIO      C3     C2     C4     .
 NIO      H3     C3     .      .
 NIO      C4     C3     C5     .
 NIO      H4     C4     .      .
 NIO      C5     C4     N      .
 NIO      H5     C5     .      .
 NIO      N      C5     .      END
 NIO      N      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
 NIO      N      C1        double      1.337    0.020
 NIO      N      C5        single      1.337    0.020
 NIO      C1     C2        single      1.390    0.020
 NIO      H1     C1        single      1.083    0.020
 NIO      C3     C2        double      1.390    0.020
 NIO      C2     C6        single      1.500    0.020
 NIO      C4     C3        single      1.390    0.020
 NIO      H3     C3        single      1.083    0.020
 NIO      C5     C4        double      1.390    0.020
 NIO      H4     C4        single      1.083    0.020
 NIO      H5     C5        single      1.083    0.020
 NIO      O1     C6        deloc       1.250    0.020
 NIO      C6     O2        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
 NIO      O2     C6     O1      123.000    3.000
 NIO      O2     C6     C2      120.000    3.000
 NIO      O1     C6     C2      120.000    3.000
 NIO      C6     C2     C1      120.000    3.000
 NIO      C6     C2     C3      120.000    3.000
 NIO      C1     C2     C3      120.000    3.000
 NIO      C2     C1     H1      120.000    3.000
 NIO      C2     C1     N       120.000    3.000
 NIO      H1     C1     N       120.000    3.000
 NIO      C2     C3     H3      120.000    3.000
 NIO      C2     C3     C4      120.000    3.000
 NIO      H3     C3     C4      120.000    3.000
 NIO      C3     C4     H4      120.000    3.000
 NIO      C3     C4     C5      120.000    3.000
 NIO      H4     C4     C5      120.000    3.000
 NIO      C4     C5     H5      120.000    3.000
 NIO      C4     C5     N       120.000    3.000
 NIO      H5     C5     N       120.000    3.000
 NIO      C5     N      C1      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
 NIO      var_1    O2     C6     C2     C3       179.952   20.000   1
 NIO      CONST_1  C6     C2     C1     N        180.000    0.000   0
 NIO      CONST_2  C6     C2     C3     C4       180.000    0.000   0
 NIO      CONST_3  C2     C3     C4     C5         0.000    0.000   0
 NIO      CONST_4  C3     C4     C5     N          0.000    0.000   0
 NIO      CONST_5  C4     C5     N      C1         0.000    0.000   0
 NIO      CONST_6  C5     N      C1     C2         0.000    0.000   0
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
 NIO      plan-1    N         0.020
 NIO      plan-1    C1        0.020
 NIO      plan-1    C5        0.020
 NIO      plan-1    C2        0.020
 NIO      plan-1    C3        0.020
 NIO      plan-1    C4        0.020
 NIO      plan-1    H1        0.020
 NIO      plan-1    C6        0.020
 NIO      plan-1    H3        0.020
 NIO      plan-1    H4        0.020
 NIO      plan-1    H5        0.020
 NIO      plan-2    C6        0.020
 NIO      plan-2    C2        0.020
 NIO      plan-2    O1        0.020
 NIO      plan-2    O2        0.020
# ------------------------------------------------------
