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
ND4      ND4 'AMMONIUM CATION WITH D              ' non-polymer        13   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ND4
#
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
 ND4           D4     N    NH2       0.000      0.000    0.000    0.000
 ND4           HD41   H    H         0.000      0.817   -0.471   -0.076
 ND4           HD42   H    H         0.000     -0.734    0.169   -0.571
 ND4           N      N    NT        1.000     -0.115    0.421    0.904
 ND4           D3     N    NH2       0.000     -0.121    1.412    0.798
 ND4           HD32   H    H         0.000      0.057    1.677   -0.092
 ND4           HD31   H    H         0.000     -0.302    1.857    1.611
 ND4           D2     N    NH2       0.000     -0.974    0.103    1.302
 ND4           HD22   H    H         0.000     -1.470   -0.433    0.702
 ND4           HD21   H    H         0.000     -1.094    0.412    2.187
 ND4           D1     N    NH2       0.000      0.641    0.153    1.504
 ND4           HD12   H    H         0.000      1.217   -0.477    1.097
 ND4           HD11   H    H         0.000      0.608    0.591    2.341
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
 ND4      D4     n/a    N      START
 ND4      HD41   D4     .      .
 ND4      HD42   D4     .      .
 ND4      N      D4     D1     .
 ND4      D3     N      HD31   .
 ND4      HD32   D3     .      .
 ND4      HD31   D3     .      .
 ND4      D2     N      HD21   .
 ND4      HD22   D2     .      .
 ND4      HD21   D2     .      .
 ND4      D1     N      HD11   .
 ND4      HD12   D1     .      .
 ND4      HD11   D1     .      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
 ND4      D1     N         single      1.410    0.020
 ND4      D2     N         single      1.410    0.020
 ND4      D3     N         single      1.410    0.020
 ND4      N      D4        single      1.410    0.020
 ND4      HD11   D1        single      1.010    0.020
 ND4      HD12   D1        single      1.010    0.020
 ND4      HD21   D2        single      1.010    0.020
 ND4      HD22   D2        single      1.010    0.020
 ND4      HD31   D3        single      1.010    0.020
 ND4      HD32   D3        single      1.010    0.020
 ND4      HD41   D4        single      1.010    0.020
 ND4      HD42   D4        single      1.010    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
 ND4      HD41   D4     HD42    120.000    3.000
 ND4      HD41   D4     N       120.000    3.000
 ND4      HD42   D4     N       120.000    3.000
 ND4      D4     N      D3      109.500    3.000
 ND4      D4     N      D2      109.500    3.000
 ND4      D4     N      D1      109.500    3.000
 ND4      D3     N      D2      109.500    3.000
 ND4      D3     N      D1      109.500    3.000
 ND4      D2     N      D1      109.500    3.000
 ND4      N      D3     HD32    120.000    3.000
 ND4      N      D3     HD31    120.000    3.000
 ND4      HD32   D3     HD31    120.000    3.000
 ND4      N      D2     HD22    120.000    3.000
 ND4      N      D2     HD21    120.000    3.000
 ND4      HD22   D2     HD21    120.000    3.000
 ND4      N      D1     HD12    120.000    3.000
 ND4      N      D1     HD11    120.000    3.000
 ND4      HD12   D1     HD11    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
 ND4      var_1    HD42   D4     N      D1       175.000   20.000   1
 ND4      var_2    D4     N      D3     HD31     175.000   20.000   1
 ND4      var_3    D4     N      D2     HD21     175.000   20.000   1
 ND4      var_4    D4     N      D1     HD11     175.000   20.000   1
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
 ND4      chir_01  N      D1     D2     D3        negativ
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
 ND4      plan-1    D1        0.020
 ND4      plan-1    N         0.020
 ND4      plan-1    HD11      0.020
 ND4      plan-1    HD12      0.020
 ND4      plan-2    D2        0.020
 ND4      plan-2    N         0.020
 ND4      plan-2    HD21      0.020
 ND4      plan-2    HD22      0.020
 ND4      plan-3    D3        0.020
 ND4      plan-3    N         0.020
 ND4      plan-3    HD31      0.020
 ND4      plan-3    HD32      0.020
 ND4      plan-4    D4        0.020
 ND4      plan-4    N         0.020
 ND4      plan-4    HD41      0.020
 ND4      plan-4    HD42      0.020
# ------------------------------------------------------
