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
NIC      NIC 'NITROISOCITRIC ACID                 ' non-polymer        18  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NIC
#
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
 NIC           O6     O    O         0.000      0.000    0.000    0.000
 NIC           N6     N    N         1.000     -0.995   -0.667    0.226
 NIC           O5     O    O        -1.000     -1.132   -1.205    1.310
 NIC           C3     C    CH1       0.000     -2.025   -0.819   -0.804
 NIC           H3     H    H         0.000     -1.727   -0.265   -1.705
 NIC           C2     C    CH1       0.000     -3.353   -0.267   -0.282
 NIC           H2     H    H         0.000     -4.126   -0.382   -1.055
 NIC           O7     O    OH1       0.000     -3.741   -0.988    0.890
 NIC           HO7    H    H         0.000     -3.061   -0.886    1.570
 NIC           C1     C    C         0.000     -3.193    1.193    0.055
 NIC           O2     O    OC       -0.500     -2.947    2.021   -0.850
 NIC           O1     O    OC       -0.500     -3.306    1.577    1.240
 NIC           C4     C    CH2       0.000     -2.187   -2.301   -1.146
 NIC           H41    H    H         0.000     -3.016   -2.423   -1.847
 NIC           H42    H    H         0.000     -2.397   -2.864   -0.234
 NIC           C5     C    C         0.000     -0.917   -2.814   -1.774
 NIC           O3     O    OC       -0.500      0.056   -2.044   -1.937
 NIC           O4     O    OC       -0.500     -0.834   -4.010   -2.133
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
 NIC      O6     n/a    N6     START
 NIC      N6     O6     C3     .
 NIC      O5     N6     .      .
 NIC      C3     N6     C4     .
 NIC      H3     C3     .      .
 NIC      C2     C3     C1     .
 NIC      H2     C2     .      .
 NIC      O7     C2     HO7    .
 NIC      HO7    O7     .      .
 NIC      C1     C2     O1     .
 NIC      O2     C1     .      .
 NIC      O1     C1     .      .
 NIC      C4     C3     C5     .
 NIC      H41    C4     .      .
 NIC      H42    C4     .      .
 NIC      C5     C4     O4     .
 NIC      O3     C5     .      .
 NIC      O4     C5     .      END
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
 NIC      O1     C1        deloc       1.250    0.020
 NIC      O2     C1        deloc       1.250    0.020
 NIC      C1     C2        single      1.500    0.020
 NIC      C2     C3        single      1.524    0.020
 NIC      O7     C2        single      1.432    0.020
 NIC      H2     C2        single      1.099    0.020
 NIC      C4     C3        single      1.524    0.020
 NIC      C3     N6        single      1.455    0.020
 NIC      H3     C3        single      1.099    0.020
 NIC      HO7    O7        single      0.967    0.020
 NIC      C5     C4        single      1.510    0.020
 NIC      H41    C4        single      1.092    0.020
 NIC      H42    C4        single      1.092    0.020
 NIC      O3     C5        deloc       1.250    0.020
 NIC      O4     C5        deloc       1.250    0.020
 NIC      O5     N6        single      1.400    0.020
 NIC      N6     O6        double      1.220    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
 NIC      O6     N6     O5      120.000    3.000
 NIC      O6     N6     C3      120.000    3.000
 NIC      O5     N6     C3      120.000    3.000
 NIC      N6     C3     H3      109.470    3.000
 NIC      N6     C3     C2      105.000    3.000
 NIC      N6     C3     C4      105.000    3.000
 NIC      H3     C3     C2      108.340    3.000
 NIC      H3     C3     C4      108.340    3.000
 NIC      C2     C3     C4      111.000    3.000
 NIC      C3     C2     H2      108.340    3.000
 NIC      C3     C2     O7      109.470    3.000
 NIC      C3     C2     C1      109.470    3.000
 NIC      H2     C2     O7      109.470    3.000
 NIC      H2     C2     C1      108.810    3.000
 NIC      O7     C2     C1      109.470    3.000
 NIC      C2     O7     HO7     109.470    3.000
 NIC      C2     C1     O2      118.500    3.000
 NIC      C2     C1     O1      118.500    3.000
 NIC      O2     C1     O1      123.000    3.000
 NIC      C3     C4     H41     109.470    3.000
 NIC      C3     C4     H42     109.470    3.000
 NIC      C3     C4     C5      109.470    3.000
 NIC      H41    C4     H42     107.900    3.000
 NIC      H41    C4     C5      109.470    3.000
 NIC      H42    C4     C5      109.470    3.000
 NIC      C4     C5     O3      118.500    3.000
 NIC      C4     C5     O4      118.500    3.000
 NIC      O3     C5     O4      123.000    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
 NIC      var_1    O6     N6     C3     C4       120.036   20.000   3
 NIC      var_2    N6     C3     C2     C1        60.052   20.000   3
 NIC      var_3    C3     C2     O7     HO7       60.056   20.000   1
 NIC      var_4    C3     C2     C1     O1      -115.038   20.000   3
 NIC      var_5    N6     C3     C4     C5       -64.990   20.000   3
 NIC      var_6    C3     C4     C5     O4      -179.980   20.000   3
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
 NIC      chir_01  C2     C1     C3     O7        negativ
 NIC      chir_02  C3     C2     C4     N6        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
 NIC      plan-1    C1        0.020
 NIC      plan-1    O1        0.020
 NIC      plan-1    O2        0.020
 NIC      plan-1    C2        0.020
 NIC      plan-2    C5        0.020
 NIC      plan-2    C4        0.020
 NIC      plan-2    O3        0.020
 NIC      plan-2    O4        0.020
 NIC      plan-3    N6        0.020
 NIC      plan-3    C3        0.020
 NIC      plan-3    O5        0.020
 NIC      plan-3    O6        0.020
# ------------------------------------------------------
