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
NIS      NIS '2-NITROPROPANE                      ' non-polymer        13   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NIS
#
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
 NIS           O5     O    O        -1.000      0.000    0.000    0.000
 NIS           N3     N    N         1.000     -1.196    0.000    0.228
 NIS           O6     O    O         0.000     -1.993    0.000   -0.694
 NIS           C2     C    CH1       0.000     -1.678    0.000    1.612
 NIS           H2     H    H         0.000     -0.820    0.000    2.299
 NIS           C4     C    CH3       0.000     -2.527   -1.249    1.857
 NIS           H43    H    H         0.000     -1.940   -2.115    1.688
 NIS           H42    H    H         0.000     -2.876   -1.250    2.857
 NIS           H41    H    H         0.000     -3.355   -1.250    1.195
 NIS           C1     C    CH3       0.000     -2.527    1.249    1.857
 NIS           H13    H    H         0.000     -2.876    1.250    2.857
 NIS           H12    H    H         0.000     -1.940    2.115    1.688
 NIS           H11    H    H         0.000     -3.355    1.250    1.195
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
 NIS      O5     n/a    N3     START
 NIS      N3     O5     C2     .
 NIS      O6     N3     .      .
 NIS      C2     N3     C1     .
 NIS      H2     C2     .      .
 NIS      C4     C2     H41    .
 NIS      H43    C4     .      .
 NIS      H42    C4     .      .
 NIS      H41    C4     .      .
 NIS      C1     C2     H11    .
 NIS      H13    C1     .      .
 NIS      H12    C1     .      .
 NIS      H11    C1     .      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
 NIS      C1     C2        single      1.524    0.020
 NIS      H11    C1        single      1.059    0.020
 NIS      H12    C1        single      1.059    0.020
 NIS      H13    C1        single      1.059    0.020
 NIS      C4     C2        single      1.524    0.020
 NIS      C2     N3        single      1.455    0.020
 NIS      H2     C2        single      1.099    0.020
 NIS      H41    C4        single      1.059    0.020
 NIS      H42    C4        single      1.059    0.020
 NIS      H43    C4        single      1.059    0.020
 NIS      O6     N3        double      1.220    0.020
 NIS      N3     O5        single      1.400    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
 NIS      O5     N3     O6      120.000    3.000
 NIS      O5     N3     C2      120.000    3.000
 NIS      O6     N3     C2      120.000    3.000
 NIS      N3     C2     H2      109.470    3.000
 NIS      N3     C2     C4      109.500    3.000
 NIS      N3     C2     C1      109.500    3.000
 NIS      H2     C2     C4      108.340    3.000
 NIS      H2     C2     C1      108.340    3.000
 NIS      C4     C2     C1      111.000    3.000
 NIS      C2     C4     H43     109.470    3.000
 NIS      C2     C4     H42     109.470    3.000
 NIS      C2     C4     H41     109.470    3.000
 NIS      H43    C4     H42     109.470    3.000
 NIS      H43    C4     H41     109.470    3.000
 NIS      H42    C4     H41     109.470    3.000
 NIS      C2     C1     H13     109.470    3.000
 NIS      C2     C1     H12     109.470    3.000
 NIS      C2     C1     H11     109.470    3.000
 NIS      H13    C1     H12     109.470    3.000
 NIS      H13    C1     H11     109.470    3.000
 NIS      H12    C1     H11     109.470    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
 NIS      var_1    O5     N3     C2     C1       120.021   20.000   3
 NIS      var_2    N3     C2     C4     H41      -59.981   20.000   3
 NIS      var_3    N3     C2     C1     H11       59.981   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
 NIS      chir_01  C2     C1     C4     N3        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
 NIS      plan-1    N3        0.020
 NIS      plan-1    C2        0.000
 NIS      plan-1    O6        0.000
 NIS      plan-1    O5        0.000
# ------------------------------------------------------
