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
NTC      NTC '2-HYDROXY-2-NITROMETHYL SUCCINIC ACI' non-polymer        18  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NTC
#
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
 NTC           O6     O    OC       -0.500      0.000    0.000    0.000
 NTC           C6     C    C         0.000     -1.013   -0.099    0.727
 NTC           O5     O    OC       -0.500     -1.090   -1.019    1.571
 NTC           C3     C    CT        0.000     -2.142    0.889    0.584
 NTC           O7     O    OH1       0.000     -3.176    0.568    1.515
 NTC           HO7    H    H         0.000     -3.899    1.203    1.424
 NTC           C2     C    CH2       0.000     -2.699    0.826   -0.839
 NTC           H21    H    H         0.000     -1.908    1.073   -1.550
 NTC           H22    H    H         0.000     -3.516    1.544   -0.941
 NTC           N1     N    N         1.000     -3.197   -0.525   -1.109
 NTC           O2     O    O         0.000     -2.930   -1.074   -2.163
 NTC           O1     O    O        -1.000     -3.878   -1.100   -0.279
 NTC           C4     C    CH2       0.000     -1.622    2.300    0.866
 NTC           H41    H    H         0.000     -2.456    3.005    0.849
 NTC           H42    H    H         0.000     -0.895    2.579    0.100
 NTC           C5     C    C         0.000     -0.962    2.332    2.221
 NTC           O3     O    OC       -0.500     -0.912    1.293    2.916
 NTC           O4     O    OC       -0.500     -0.465    3.397    2.650
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
 NTC      O6     n/a    C6     START
 NTC      C6     O6     C3     .
 NTC      O5     C6     .      .
 NTC      C3     C6     C4     .
 NTC      O7     C3     HO7    .
 NTC      HO7    O7     .      .
 NTC      C2     C3     N1     .
 NTC      H21    C2     .      .
 NTC      H22    C2     .      .
 NTC      N1     C2     O1     .
 NTC      O2     N1     .      .
 NTC      O1     N1     .      .
 NTC      C4     C3     C5     .
 NTC      H41    C4     .      .
 NTC      H42    C4     .      .
 NTC      C5     C4     O4     .
 NTC      O3     C5     .      .
 NTC      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
 NTC      O1     N1        single      1.400    0.020
 NTC      O2     N1        double      1.220    0.020
 NTC      N1     C2        single      1.455    0.020
 NTC      C2     C3        single      1.524    0.020
 NTC      H21    C2        single      1.092    0.020
 NTC      H22    C2        single      1.092    0.020
 NTC      O7     C3        single      1.432    0.020
 NTC      C4     C3        single      1.524    0.020
 NTC      C3     C6        single      1.507    0.020
 NTC      HO7    O7        single      0.967    0.020
 NTC      C5     C4        single      1.510    0.020
 NTC      H41    C4        single      1.092    0.020
 NTC      H42    C4        single      1.092    0.020
 NTC      O3     C5        deloc       1.250    0.020
 NTC      O4     C5        deloc       1.250    0.020
 NTC      O5     C6        deloc       1.250    0.020
 NTC      C6     O6        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
 NTC      O6     C6     O5      123.000    3.000
 NTC      O6     C6     C3      118.500    3.000
 NTC      O5     C6     C3      118.500    3.000
 NTC      C6     C3     C2      109.470    3.000
 NTC      C6     C3     O7      109.470    3.000
 NTC      C6     C3     C4      109.470    3.000
 NTC      C2     C3     O7      109.470    3.000
 NTC      C2     C3     C4      111.000    3.000
 NTC      O7     C3     C4      109.470    3.000
 NTC      C3     C2     H21     109.470    3.000
 NTC      C3     C2     H22     109.470    3.000
 NTC      C3     C2     N1      109.500    3.000
 NTC      H21    C2     H22     107.900    3.000
 NTC      H21    C2     N1      109.470    3.000
 NTC      H22    C2     N1      109.470    3.000
 NTC      C2     N1     O2      120.000    3.000
 NTC      C2     N1     O1      120.000    3.000
 NTC      O2     N1     O1      120.000    3.000
 NTC      C3     O7     HO7     109.470    3.000
 NTC      C3     C4     H41     109.470    3.000
 NTC      C3     C4     H42     109.470    3.000
 NTC      C3     C4     C5      109.470    3.000
 NTC      H41    C4     H42     107.900    3.000
 NTC      H41    C4     C5      109.470    3.000
 NTC      H42    C4     C5      109.470    3.000
 NTC      C4     C5     O3      118.500    3.000
 NTC      C4     C5     O4      118.500    3.000
 NTC      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
 NTC      var_1    O6     C6     C3     C4       -60.051   20.000   1
 NTC      var_2    C6     C3     C2     N1        60.042   20.000   1
 NTC      var_3    C3     C2     N1     O1        44.977   20.000   1
 NTC      var_4    C6     C3     O7     HO7      179.922   20.000   1
 NTC      var_5    C6     C3     C4     C5       -55.000   20.000   1
 NTC      var_6    C3     C4     C5     O4      -180.000   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
 NTC      chir_01  C3     C2     O7     C4        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
 NTC      plan-1    N1        0.020
 NTC      plan-1    O1        0.020
 NTC      plan-1    O2        0.020
 NTC      plan-1    C2        0.020
 NTC      plan-2    C5        0.020
 NTC      plan-2    C4        0.020
 NTC      plan-2    O3        0.020
 NTC      plan-2    O4        0.020
 NTC      plan-3    C6        0.020
 NTC      plan-3    C3        0.020
 NTC      plan-3    O5        0.020
 NTC      plan-3    O6        0.020
# ------------------------------------------------------
