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
TB0      TB0 'tert-butyl isocyanide               ' non-polymer        15   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TB0
#
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
 TB0           C1     C    CH3       0.000      0.000    0.000    0.000
 TB0           H1     H    H         0.000      0.033    1.001    0.346
 TB0           H1A    H    H         0.000      0.833   -0.532    0.381
 TB0           H1B    H    H         0.000      0.032   -0.008   -1.059
 TB0           C2     C    CT        0.000     -1.293   -0.664    0.477
 TB0           C3     C    CH3       0.000     -1.338   -2.109   -0.022
 TB0           H3B    H    H         0.000     -0.506   -2.642    0.359
 TB0           H3A    H    H         0.000     -2.233   -2.570    0.308
 TB0           H3     H    H         0.000     -1.308   -2.119   -1.081
 TB0           C4     C    CH3       0.000     -1.338   -0.652    2.006
 TB0           H4B    H    H         0.000     -0.507   -1.184    2.389
 TB0           H4A    H    H         0.000     -1.306    0.349    2.353
 TB0           H4     H    H         0.000     -2.234   -1.111    2.338
 TB0           N      N    NS        1.000     -2.416    0.054   -0.039
 TB0           C      C    C        -1.000     -3.309    0.625   -0.449
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
 TB0      C1     n/a    C2     START
 TB0      H1     C1     .      .
 TB0      H1A    C1     .      .
 TB0      H1B    C1     .      .
 TB0      C2     C1     N      .
 TB0      C3     C2     H3     .
 TB0      H3B    C3     .      .
 TB0      H3A    C3     .      .
 TB0      H3     C3     .      .
 TB0      C4     C2     H4     .
 TB0      H4B    C4     .      .
 TB0      H4A    C4     .      .
 TB0      H4     C4     .      .
 TB0      N      C2     C      .
 TB0      C      N      .      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
 TB0      C      N         triple      1.340    0.020
 TB0      N      C2        single      1.437    0.020
 TB0      C4     C2        single      1.524    0.020
 TB0      C3     C2        single      1.524    0.020
 TB0      C2     C1        single      1.524    0.020
 TB0      H4     C4        single      1.059    0.020
 TB0      H4A    C4        single      1.059    0.020
 TB0      H4B    C4        single      1.059    0.020
 TB0      H3     C3        single      1.059    0.020
 TB0      H3A    C3        single      1.059    0.020
 TB0      H3B    C3        single      1.059    0.020
 TB0      H1     C1        single      1.059    0.020
 TB0      H1A    C1        single      1.059    0.020
 TB0      H1B    C1        single      1.059    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
 TB0      H1     C1     H1A     109.470    3.000
 TB0      H1     C1     H1B     109.470    3.000
 TB0      H1A    C1     H1B     109.470    3.000
 TB0      H1     C1     C2      109.470    3.000
 TB0      H1A    C1     C2      109.470    3.000
 TB0      H1B    C1     C2      109.470    3.000
 TB0      C1     C2     C3      111.000    3.000
 TB0      C1     C2     C4      111.000    3.000
 TB0      C1     C2     N       109.500    3.000
 TB0      C3     C2     C4      111.000    3.000
 TB0      C3     C2     N       109.500    3.000
 TB0      C4     C2     N       109.500    3.000
 TB0      C2     C3     H3B     109.470    3.000
 TB0      C2     C3     H3A     109.470    3.000
 TB0      C2     C3     H3      109.470    3.000
 TB0      H3B    C3     H3A     109.470    3.000
 TB0      H3B    C3     H3      109.470    3.000
 TB0      H3A    C3     H3      109.470    3.000
 TB0      C2     C4     H4B     109.470    3.000
 TB0      C2     C4     H4A     109.470    3.000
 TB0      C2     C4     H4      109.470    3.000
 TB0      H4B    C4     H4A     109.470    3.000
 TB0      H4B    C4     H4      109.470    3.000
 TB0      H4A    C4     H4      109.470    3.000
 TB0      C2     N      C       180.000    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
 TB0      var_1    H1B    C1     C2     N        -59.974   20.000   1
 TB0      var_2    C1     C2     C3     H3       -60.056   20.000   1
 TB0      var_3    C1     C2     C4     H4       179.961   20.000   1
 TB0      var_4    C1     C2     N      C          0.000   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
 TB0      chir_01  C2     N      C4     C3        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
 TB0      plan-1    N         0.020
 TB0      plan-1    C         0.000
 TB0      plan-1    C2        0.000
# ------------------------------------------------------
