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
NTN      NTN 'ISONICOTINAMIDINE                   ' non-polymer        16   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NTN
#
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
 NTN           NI1    N    N         0.000      0.000    0.000    0.000
 NTN           H2     H    H         0.000      0.612    0.487   -0.564
 NTN           CI1    C    C         0.000     -1.296    0.010   -0.235
 NTN           NZ     N    NH2       0.000     -1.747    0.749   -1.323
 NTN           HZ2    H    H         0.000     -2.741    0.794   -1.554
 NTN           HZ1    H    H         0.000     -1.096    1.264   -1.918
 NTN           CI2    C    CR6       0.000     -2.156   -0.747    0.659
 NTN           CI6    C    CR16      0.000     -1.606   -1.455    1.723
 NTN           H6     H    H         0.000     -0.538   -1.454    1.902
 NTN           CI5    C    CR16      0.000     -2.468   -2.161    2.547
 NTN           H5     H    H         0.000     -2.041   -2.712    3.376
 NTN           NI2    N    NRD6      0.000     -3.809   -2.206    2.379
 NTN           CI4    C    CR16      0.000     -4.307   -1.505    1.334
 NTN           H4     H    H         0.000     -5.378   -1.522    1.176
 NTN           CI3    C    CR16      0.000     -3.532   -0.768    0.455
 NTN           H3     H    H         0.000     -3.982   -0.226   -0.367
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
 NTN      NI1    n/a    CI1    START
 NTN      H2     NI1    .      .
 NTN      CI1    NI1    CI2    .
 NTN      NZ     CI1    HZ1    .
 NTN      HZ2    NZ     .      .
 NTN      HZ1    NZ     .      .
 NTN      CI2    CI1    CI6    .
 NTN      CI6    CI2    CI5    .
 NTN      H6     CI6    .      .
 NTN      CI5    CI6    NI2    .
 NTN      H5     CI5    .      .
 NTN      NI2    CI5    CI4    .
 NTN      CI4    NI2    CI3    .
 NTN      H4     CI4    .      .
 NTN      CI3    CI4    H3     .
 NTN      H3     CI3    .      END
 NTN      CI2    CI3    .    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
 NTN      NZ     CI1       single      1.332    0.020
 NTN      HZ1    NZ        single      1.010    0.020
 NTN      HZ2    NZ        single      1.010    0.020
 NTN      CI2    CI1       single      1.500    0.020
 NTN      CI1    NI1       double      1.260    0.020
 NTN      CI2    CI3       double      1.390    0.020
 NTN      CI6    CI2       single      1.390    0.020
 NTN      H2     NI1       single      0.954    0.020
 NTN      CI3    CI4       single      1.390    0.020
 NTN      H3     CI3       single      1.083    0.020
 NTN      CI4    NI2       double      1.337    0.020
 NTN      H4     CI4       single      1.083    0.020
 NTN      NI2    CI5       single      1.337    0.020
 NTN      CI5    CI6       double      1.390    0.020
 NTN      H5     CI5       single      1.083    0.020
 NTN      H6     CI6       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
 NTN      H2     NI1    CI1     120.000    3.000
 NTN      NI1    CI1    NZ      120.000    3.000
 NTN      NI1    CI1    CI2     120.000    3.000
 NTN      NZ     CI1    CI2     120.000    3.000
 NTN      CI1    NZ     HZ2     120.000    3.000
 NTN      CI1    NZ     HZ1     120.000    3.000
 NTN      HZ2    NZ     HZ1     120.000    3.000
 NTN      CI1    CI2    CI6     120.000    3.000
 NTN      CI1    CI2    CI3     120.000    3.000
 NTN      CI6    CI2    CI3     120.000    3.000
 NTN      CI2    CI6    H6      120.000    3.000
 NTN      CI2    CI6    CI5     120.000    3.000
 NTN      H6     CI6    CI5     120.000    3.000
 NTN      CI6    CI5    H5      120.000    3.000
 NTN      CI6    CI5    NI2     120.000    3.000
 NTN      H5     CI5    NI2     120.000    3.000
 NTN      CI5    NI2    CI4     120.000    3.000
 NTN      NI2    CI4    H4      120.000    3.000
 NTN      NI2    CI4    CI3     120.000    3.000
 NTN      H4     CI4    CI3     120.000    3.000
 NTN      CI4    CI3    H3      120.000    3.000
 NTN      CI4    CI3    CI2     120.000    3.000
 NTN      H3     CI3    CI2     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
 NTN      CONST_1  H2     NI1    CI1    CI2      180.000    0.000   0
 NTN      CONST_2  NI1    CI1    NZ     HZ1        0.000    0.000   0
 NTN      var_1    NI1    CI1    CI2    CI6       -0.069   20.000   1
 NTN      CONST_3  CI1    CI2    CI3    CI4      180.000    0.000   0
 NTN      CONST_4  CI1    CI2    CI6    CI5      180.000    0.000   0
 NTN      CONST_5  CI2    CI6    CI5    NI2        0.000    0.000   0
 NTN      CONST_6  CI6    CI5    NI2    CI4        0.000    0.000   0
 NTN      CONST_7  CI5    NI2    CI4    CI3        0.000    0.000   0
 NTN      CONST_8  NI2    CI4    CI3    CI2        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
 NTN      plan-1    NZ        0.020
 NTN      plan-1    CI1       0.020
 NTN      plan-1    HZ1       0.020
 NTN      plan-1    HZ2       0.020
 NTN      plan-2    CI1       0.020
 NTN      plan-2    NZ        0.020
 NTN      plan-2    CI2       0.020
 NTN      plan-2    NI1       0.020
 NTN      plan-2    H2        0.020
 NTN      plan-2    HZ2       0.020
 NTN      plan-2    HZ1       0.020
 NTN      plan-3    CI2       0.020
 NTN      plan-3    CI1       0.020
 NTN      plan-3    CI3       0.020
 NTN      plan-3    CI6       0.020
 NTN      plan-3    CI4       0.020
 NTN      plan-3    NI2       0.020
 NTN      plan-3    CI5       0.020
 NTN      plan-3    H3        0.020
 NTN      plan-3    H4        0.020
 NTN      plan-3    H5        0.020
 NTN      plan-3    H6        0.020
# ------------------------------------------------------
