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
NBT      NBT '(2S)-2-NITROBUTANE                  ' non-polymer        16   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NBT
#
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
 NBT           O16    O    O         0.000      0.000    0.000    0.000
 NBT           NCG    N    N         1.000     -0.997   -0.395    0.575
 NBT           O15    O    O        -1.000     -1.042   -0.389    1.792
 NBT           C2     C    CH1       0.000     -2.146   -0.878   -0.196
 NBT           H2     H    H         0.000     -1.922   -0.808   -1.270
 NBT           C1     C    CH3       0.000     -2.430   -2.335    0.171
 NBT           H1C3   H    H         0.000     -3.260   -2.685   -0.386
 NBT           H1C2   H    H         0.000     -1.581   -2.928   -0.052
 NBT           H1C1   H    H         0.000     -2.646   -2.403    1.206
 NBT           C3     C    CH2       0.000     -3.372   -0.022    0.125
 NBT           H3C1   H    H         0.000     -3.543   -0.022    1.203
 NBT           H3C2   H    H         0.000     -4.247   -0.437   -0.381
 NBT           C4     C    CH3       0.000     -3.135    1.411   -0.356
 NBT           H4C3   H    H         0.000     -3.983    2.007   -0.135
 NBT           H4C2   H    H         0.000     -2.285    1.816    0.133
 NBT           H4C1   H    H         0.000     -2.969    1.414   -1.404
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
 NBT      O16    n/a    NCG    START
 NBT      NCG    O16    C2     .
 NBT      O15    NCG    .      .
 NBT      C2     NCG    C3     .
 NBT      H2     C2     .      .
 NBT      C1     C2     H1C1   .
 NBT      H1C3   C1     .      .
 NBT      H1C2   C1     .      .
 NBT      H1C1   C1     .      .
 NBT      C3     C2     C4     .
 NBT      H3C1   C3     .      .
 NBT      H3C2   C3     .      .
 NBT      C4     C3     H4C1   .
 NBT      H4C3   C4     .      .
 NBT      H4C2   C4     .      .
 NBT      H4C1   C4     .      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
 NBT      C1     C2        single      1.524    0.020
 NBT      H1C1   C1        single      1.059    0.020
 NBT      H1C2   C1        single      1.059    0.020
 NBT      H1C3   C1        single      1.059    0.020
 NBT      C3     C2        single      1.524    0.020
 NBT      C2     NCG       single      1.455    0.020
 NBT      H2     C2        single      1.099    0.020
 NBT      C4     C3        single      1.513    0.020
 NBT      H3C1   C3        single      1.092    0.020
 NBT      H3C2   C3        single      1.092    0.020
 NBT      H4C1   C4        single      1.059    0.020
 NBT      H4C2   C4        single      1.059    0.020
 NBT      H4C3   C4        single      1.059    0.020
 NBT      O15    NCG       single      1.400    0.020
 NBT      NCG    O16       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
 NBT      O16    NCG    O15     120.000    3.000
 NBT      O16    NCG    C2      120.000    3.000
 NBT      O15    NCG    C2      120.000    3.000
 NBT      NCG    C2     H2      109.470    3.000
 NBT      NCG    C2     C1      109.500    3.000
 NBT      NCG    C2     C3      105.000    3.000
 NBT      H2     C2     C1      108.340    3.000
 NBT      H2     C2     C3      108.340    3.000
 NBT      C1     C2     C3      111.000    3.000
 NBT      C2     C1     H1C3    109.470    3.000
 NBT      C2     C1     H1C2    109.470    3.000
 NBT      C2     C1     H1C1    109.470    3.000
 NBT      H1C3   C1     H1C2    109.470    3.000
 NBT      H1C3   C1     H1C1    109.470    3.000
 NBT      H1C2   C1     H1C1    109.470    3.000
 NBT      C2     C3     H3C1    109.470    3.000
 NBT      C2     C3     H3C2    109.470    3.000
 NBT      C2     C3     C4      111.000    3.000
 NBT      H3C1   C3     H3C2    107.900    3.000
 NBT      H3C1   C3     C4      109.470    3.000
 NBT      H3C2   C3     C4      109.470    3.000
 NBT      C3     C4     H4C3    109.470    3.000
 NBT      C3     C4     H4C2    109.470    3.000
 NBT      C3     C4     H4C1    109.470    3.000
 NBT      H4C3   C4     H4C2    109.470    3.000
 NBT      H4C3   C4     H4C1    109.470    3.000
 NBT      H4C2   C4     H4C1    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
 NBT      var_1    O16    NCG    C2     C3      -119.946   20.000   3
 NBT      var_2    NCG    C2     C1     H1C1      60.018   20.000   3
 NBT      var_3    NCG    C2     C3     C4        64.971   20.000   3
 NBT      var_4    C2     C3     C4     H4C1      60.027   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
 NBT      chir_01  C2     C1     C3     NCG       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
 NBT      plan-1    NCG       0.020
 NBT      plan-1    C2        0.000
 NBT      plan-1    O15       0.000
 NBT      plan-1    O16       0.000
# ------------------------------------------------------
