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
TAN      TAN '2,2-dimethylpropanenitrile          ' non-polymer        15   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TAN
#
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
 TAN           N      N    NS        0.000      0.000    0.000    0.000
 TAN           C      C    CSP       0.000     -1.136    0.000    0.000
 TAN           C2     C    CT        0.000     -2.608    0.000    0.000
 TAN           C4     C    CH3       0.000     -3.118   -1.443    0.000
 TAN           H4B    H    H         0.000     -4.177   -1.444    0.000
 TAN           H4A    H    H         0.000     -2.765   -1.943   -0.865
 TAN           H4     H    H         0.000     -2.766   -1.943    0.865
 TAN           C3     C    CH3       0.000     -3.118   -1.443    0.000
 TAN           H3B    H    H         0.000     -4.177   -1.444    0.000
 TAN           H3A    H    H         0.000     -2.765   -1.943   -0.864
 TAN           H3     H    H         0.000     -2.766   -1.943    0.865
 TAN           C1     C    CH3       0.000     -3.118   -1.442    0.000
 TAN           H1B    H    H         0.000     -4.177   -1.443    0.000
 TAN           H1A    H    H         0.000     -2.766   -1.942   -0.865
 TAN           H1     H    H         0.000     -2.765   -1.943    0.865
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
 TAN      N      n/a    C      START
 TAN      C      N      C2     .
 TAN      C2     C      C1     .
 TAN      C4     C2     H4     .
 TAN      H4B    C4     .      .
 TAN      H4A    C4     .      .
 TAN      H4     C4     .      .
 TAN      C3     C2     H3     .
 TAN      H3B    C3     .      .
 TAN      H3A    C3     .      .
 TAN      H3     C3     .      .
 TAN      C1     C2     H1     .
 TAN      H1B    C1     .      .
 TAN      H1A    C1     .      .
 TAN      H1     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
 TAN      C      N         triple      1.158    0.020
 TAN      C2     C         single      1.470    0.020
 TAN      C1     C2        single      1.524    0.020
 TAN      C3     C2        single      1.524    0.020
 TAN      C4     C2        single      1.524    0.020
 TAN      H1     C1        single      1.059    0.020
 TAN      H1A    C1        single      1.059    0.020
 TAN      H1B    C1        single      1.059    0.020
 TAN      H3     C3        single      1.059    0.020
 TAN      H3A    C3        single      1.059    0.020
 TAN      H3B    C3        single      1.059    0.020
 TAN      H4     C4        single      1.059    0.020
 TAN      H4A    C4        single      1.059    0.020
 TAN      H4B    C4        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
 TAN      N      C      C2      180.000    3.000
 TAN      C      C2     C4      109.500    3.000
 TAN      C      C2     C3      109.500    3.000
 TAN      C      C2     C1      109.500    3.000
 TAN      C4     C2     C3      111.000    3.000
 TAN      C4     C2     C1      111.000    3.000
 TAN      C3     C2     C1      111.000    3.000
 TAN      C2     C4     H4B     109.470    3.000
 TAN      C2     C4     H4A     109.470    3.000
 TAN      C2     C4     H4      109.470    3.000
 TAN      H4B    C4     H4A     109.470    3.000
 TAN      H4B    C4     H4      109.470    3.000
 TAN      H4A    C4     H4      109.470    3.000
 TAN      C2     C3     H3B     109.470    3.000
 TAN      C2     C3     H3A     109.470    3.000
 TAN      C2     C3     H3      109.470    3.000
 TAN      H3B    C3     H3A     109.470    3.000
 TAN      H3B    C3     H3      109.470    3.000
 TAN      H3A    C3     H3      109.470    3.000
 TAN      C2     C1     H1B     109.470    3.000
 TAN      C2     C1     H1A     109.470    3.000
 TAN      C2     C1     H1      109.470    3.000
 TAN      H1B    C1     H1A     109.470    3.000
 TAN      H1B    C1     H1      109.470    3.000
 TAN      H1A    C1     H1      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
 TAN      var_1    N      C      C2     C1         0.000   20.000   1
 TAN      var_2    C      C2     C4     H4        60.004   20.000   1
 TAN      var_3    C      C2     C3     H3        60.022   20.000   1
 TAN      var_4    C      C2     C1     H1        59.987   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
 TAN      chir_01  C2     C      C1     C3        negativ
# ------------------------------------------------------
