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
TIH      TIH 'BETA(2-THIENYL)ALANINE              ' peptide            19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TIH
#
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
 TIH           N      N    NH2       0.000      0.000    0.000    0.000
 TIH           HN1    H    H         0.000      0.894   -0.173    0.444
 TIH           HN2    H    H         0.000     -0.027    0.252   -0.981
 TIH           CA     C    CH1       0.000     -1.245   -0.113    0.771
 TIH           HA     H    H         0.000     -1.726    0.873    0.838
 TIH           CB     C    CH2       0.000     -2.188   -1.094    0.073
 TIH           HB2    H    H         0.000     -3.113   -1.179    0.648
 TIH           HB3    H    H         0.000     -1.710   -2.073    0.008
 TIH           CG     C    CR5       0.000     -2.500   -0.592   -1.312
 TIH           SD     S    S2        0.000     -3.822    0.478   -1.850
 TIH           CE2    C    CR15      0.000     -3.417    0.527   -3.587
 TIH           HE2    H    H         0.000     -3.919    1.052   -4.390
 TIH           CE1    C    CR15      0.000     -2.318   -0.263   -3.641
 TIH           HE1    H    H         0.000     -1.817   -0.445   -4.584
 TIH           CD     C    CR15      0.000     -1.844   -0.833   -2.474
 TIH           HD     H    H         0.000     -0.963   -1.462   -2.488
 TIH           C      C    C         0.000     -0.933   -0.615    2.157
 TIH           O      O    OC       -0.500      0.049   -1.367    2.345
 TIH           OXT    O    OC       -0.500     -1.656   -0.279    3.121
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
 TIH      N      n/a    CA     START
 TIH      HN1    N      .      .
 TIH      HN2    N      .      .
 TIH      CA     N      C      .
 TIH      HA     CA     .      .
 TIH      CB     CA     CG     .
 TIH      HB2    CB     .      .
 TIH      HB3    CB     .      .
 TIH      CG     CB     SD     .
 TIH      SD     CG     CE2    .
 TIH      CE2    SD     CE1    .
 TIH      HE2    CE2    .      .
 TIH      CE1    CE2    CD     .
 TIH      HE1    CE1    .      .
 TIH      CD     CE1    HD     .
 TIH      HD     CD     .      .
 TIH      C      CA     .      END
 TIH      O      C      .      .
 TIH      OXT    C      .      .
 TIH      CG     CD     .    ADD
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
 TIH      CA     N         single      1.450    0.020
 TIH      C      CA        single      1.500    0.020
 TIH      CB     CA        single      1.524    0.020
 TIH      HA     CA        single      1.099    0.020
 TIH      O      C         deloc       1.250    0.020
 TIH      OXT    C         deloc       1.250    0.020
 TIH      CG     CB        single      1.510    0.020
 TIH      HB2    CB        single      1.092    0.020
 TIH      HB3    CB        single      1.092    0.020
 TIH      CG     CD        double      1.387    0.020
 TIH      SD     CG        single      1.745    0.020
 TIH      CD     CE1       single      1.380    0.020
 TIH      HD     CD        single      1.083    0.020
 TIH      CE1    CE2       double      1.380    0.020
 TIH      HE1    CE1       single      1.083    0.020
 TIH      CE2    SD        single      1.745    0.020
 TIH      HE2    CE2       single      1.083    0.020
 TIH      HN1    N         single      1.010    0.020
 TIH      HN2    N         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
 TIH      HN1    N      HN2     120.000    3.000
 TIH      HN1    N      CA      120.000    3.000
 TIH      HN2    N      CA      120.000    3.000
 TIH      N      CA     HA      109.470    3.000
 TIH      N      CA     CB      109.470    3.000
 TIH      N      CA     C       109.470    3.000
 TIH      HA     CA     CB      108.340    3.000
 TIH      HA     CA     C       108.810    3.000
 TIH      CB     CA     C       109.470    3.000
 TIH      CA     CB     HB2     109.470    3.000
 TIH      CA     CB     HB3     109.470    3.000
 TIH      CA     CB     CG      109.470    3.000
 TIH      HB2    CB     HB3     107.900    3.000
 TIH      HB2    CB     CG      109.470    3.000
 TIH      HB3    CB     CG      109.470    3.000
 TIH      CB     CG     SD      108.000    3.000
 TIH      CB     CG     CD      126.000    3.000
 TIH      SD     CG     CD      108.000    3.000
 TIH      CG     SD     CE2      98.130    3.000
 TIH      SD     CE2    HE2     108.000    3.000
 TIH      SD     CE2    CE1     108.000    3.000
 TIH      HE2    CE2    CE1     126.000    3.000
 TIH      CE2    CE1    HE1     126.000    3.000
 TIH      CE2    CE1    CD      108.000    3.000
 TIH      HE1    CE1    CD      126.000    3.000
 TIH      CE1    CD     HD      126.000    3.000
 TIH      CE1    CD     CG      108.000    3.000
 TIH      HD     CD     CG      126.000    3.000
 TIH      CA     C      O       118.500    3.000
 TIH      CA     C      OXT     118.500    3.000
 TIH      O      C      OXT     123.000    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
 TIH      var_1    HN2    N      CA     C        175.000   20.000   1
 TIH      var_2    N      CA     CB     CG       -60.023   20.000   3
 TIH      var_3    CA     CB     CG     SD       -89.948   20.000   2
 TIH      CONST_1  CB     CG     CD     CE1      180.000    0.000   0
 TIH      CONST_2  CB     CG     SD     CE2      180.000    0.000   0
 TIH      CONST_3  CG     SD     CE2    CE1        0.000    0.000   0
 TIH      CONST_4  SD     CE2    CE1    CD         0.000    0.000   0
 TIH      CONST_5  CE2    CE1    CD     CG         0.000    0.000   0
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
 TIH      chir_01  CA     N      C      CB        positiv
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
 TIH      plan-1    N         0.020
 TIH      plan-1    CA        0.020
 TIH      plan-1    HN1       0.020
 TIH      plan-1    HN2       0.020
 TIH      plan-2    C         0.020
 TIH      plan-2    CA        0.020
 TIH      plan-2    O         0.020
 TIH      plan-2    OXT       0.020
 TIH      plan-3    CG        0.020
 TIH      plan-3    CB        0.020
 TIH      plan-3    CD        0.020
 TIH      plan-3    SD        0.020
 TIH      plan-3    CE1       0.020
 TIH      plan-3    CE2       0.020
 TIH      plan-3    HD        0.020
 TIH      plan-3    HE1       0.020
 TIH      plan-3    HE2       0.020
# ------------------------------------------------------
