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
TSH      TSH '2-(1H-INDOL-3-YL)ETHANIMINE         ' non-polymer        22  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TSH
#
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
 TSH           N      N    N         0.000      0.000    0.000    0.000
 TSH           HN     H    H         0.000      0.562    0.288    0.719
 TSH           CA     C    C1        0.000     -1.201    0.432   -0.096
 TSH           HA     H    H         0.000     -1.585    1.124    0.635
 TSH           CB     C    CH2       0.000     -2.077   -0.027   -1.232
 TSH           HB1    H    H         0.000     -1.550   -0.787   -1.813
 TSH           HB2    H    H         0.000     -2.313    0.823   -1.876
 TSH           CG     C    CR5       0.000     -3.352   -0.611   -0.680
 TSH           CD1    C    CR15      0.000     -3.597   -1.908   -0.437
 TSH           HD1    H    H         0.000     -2.897   -2.716   -0.611
 TSH           NE1    N    NR15      0.000     -4.861   -2.059    0.064
 TSH           HE1    H    H         0.000     -5.292   -2.966    0.334
 TSH           CE2    C    CR56      0.000     -5.477   -0.831    0.157
 TSH           CD2    C    CR56      0.000     -4.556    0.131   -0.298
 TSH           CZ2    C    CR16      0.000     -6.734   -0.420    0.590
 TSH           HZ2    H    H         0.000     -7.450   -1.149    0.947
 TSH           CH2    C    CR16      0.000     -7.064    0.918    0.563
 TSH           HH2    H    H         0.000     -8.042    1.236    0.901
 TSH           CZ3    C    CR16      0.000     -6.154    1.862    0.107
 TSH           HZ3    H    H         0.000     -6.428    2.909    0.092
 TSH           CE3    C    CR16      0.000     -4.914    1.480   -0.324
 TSH           HE3    H    H         0.000     -4.212    2.221   -0.684
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
 TSH      N      n/a    CA     START
 TSH      HN     N      .      .
 TSH      CA     N      CB     .
 TSH      HA     CA     .      .
 TSH      CB     CA     CG     .
 TSH      HB1    CB     .      .
 TSH      HB2    CB     .      .
 TSH      CG     CB     CD1    .
 TSH      CD1    CG     NE1    .
 TSH      HD1    CD1    .      .
 TSH      NE1    CD1    CE2    .
 TSH      HE1    NE1    .      .
 TSH      CE2    NE1    CZ2    .
 TSH      CD2    CE2    .      .
 TSH      CZ2    CE2    CH2    .
 TSH      HZ2    CZ2    .      .
 TSH      CH2    CZ2    CZ3    .
 TSH      HH2    CH2    .      .
 TSH      CZ3    CH2    CE3    .
 TSH      HZ3    CZ3    .      .
 TSH      CE3    CZ3    HE3    .
 TSH      HE3    CE3    .      END
 TSH      CG     CD2    .    ADD
 TSH      CD2    CE3    .    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
 TSH      CA     N         double      1.260    0.020
 TSH      HN     N         single      0.954    0.020
 TSH      CB     CA        single      1.510    0.020
 TSH      HA     CA        single      1.077    0.020
 TSH      CG     CB        single      1.510    0.020
 TSH      HB1    CB        single      1.092    0.020
 TSH      HB2    CB        single      1.092    0.020
 TSH      CG     CD2       single      1.490    0.020
 TSH      CD1    CG        double      1.387    0.020
 TSH      CD2    CE3       double      1.390    0.020
 TSH      CD2    CE2       single      1.490    0.020
 TSH      CE3    CZ3       single      1.390    0.020
 TSH      HE3    CE3       single      1.083    0.020
 TSH      CZ3    CH2       double      1.390    0.020
 TSH      HZ3    CZ3       single      1.083    0.020
 TSH      CH2    CZ2       single      1.390    0.020
 TSH      HH2    CH2       single      1.083    0.020
 TSH      CZ2    CE2       double      1.390    0.020
 TSH      HZ2    CZ2       single      1.083    0.020
 TSH      CE2    NE1       single      1.340    0.020
 TSH      NE1    CD1       single      1.350    0.020
 TSH      HE1    NE1       single      1.040    0.020
 TSH      HD1    CD1       single      1.083    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
 TSH      HN     N      CA      120.000    3.000
 TSH      N      CA     HA      120.000    3.000
 TSH      N      CA     CB      120.000    3.000
 TSH      HA     CA     CB      120.000    3.000
 TSH      CA     CB     HB1     109.470    3.000
 TSH      CA     CB     HB2     109.470    3.000
 TSH      CA     CB     CG      109.500    3.000
 TSH      HB1    CB     HB2     107.900    3.000
 TSH      HB1    CB     CG      109.470    3.000
 TSH      HB2    CB     CG      109.470    3.000
 TSH      CB     CG     CD1     126.000    3.000
 TSH      CB     CG     CD2     126.000    3.000
 TSH      CD1    CG     CD2     108.000    3.000
 TSH      CG     CD1    HD1     126.000    3.000
 TSH      CG     CD1    NE1     108.000    3.000
 TSH      HD1    CD1    NE1     126.000    3.000
 TSH      CD1    NE1    HE1     126.000    3.000
 TSH      CD1    NE1    CE2     108.000    3.000
 TSH      HE1    NE1    CE2     126.000    3.000
 TSH      NE1    CE2    CD2     108.000    3.000
 TSH      NE1    CE2    CZ2     132.000    3.000
 TSH      CD2    CE2    CZ2     120.000    3.000
 TSH      CE2    CD2    CG      108.000    3.000
 TSH      CE2    CD2    CE3     120.000    3.000
 TSH      CG     CD2    CE3     126.000    3.000
 TSH      CE2    CZ2    HZ2     120.000    3.000
 TSH      CE2    CZ2    CH2     120.000    3.000
 TSH      HZ2    CZ2    CH2     120.000    3.000
 TSH      CZ2    CH2    HH2     120.000    3.000
 TSH      CZ2    CH2    CZ3     120.000    3.000
 TSH      HH2    CH2    CZ3     120.000    3.000
 TSH      CH2    CZ3    HZ3     120.000    3.000
 TSH      CH2    CZ3    CE3     120.000    3.000
 TSH      HZ3    CZ3    CE3     120.000    3.000
 TSH      CZ3    CE3    HE3     120.000    3.000
 TSH      CZ3    CE3    CD2     120.000    3.000
 TSH      HE3    CE3    CD2     120.000    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
 TSH      CONST_1  HN     N      CA     CB      -179.982    0.000   0
 TSH      var_1    N      CA     CB     CG       125.033   20.000   1
 TSH      var_2    CA     CB     CG     CD1      -95.022   20.000   2
 TSH      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 TSH      CONST_3  CB     CG     CD1    NE1      180.000    0.000   0
 TSH      CONST_4  CG     CD1    NE1    CE2        0.000    0.000   0
 TSH      CONST_5  CD1    NE1    CE2    CZ2      180.000    0.000   0
 TSH      CONST_6  NE1    CE2    CD2    CG         0.000    0.000   0
 TSH      CONST_7  CE2    CD2    CE3    CZ3        0.000    0.000   0
 TSH      CONST_8  NE1    CE2    CZ2    CH2      180.000    0.000   0
 TSH      CONST_9  CE2    CZ2    CH2    CZ3        0.000    0.000   0
 TSH      CONST_10 CZ2    CH2    CZ3    CE3        0.000    0.000   0
 TSH      CONST_11 CH2    CZ3    CE3    CD2        0.000    0.000   0
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
 TSH      plan-1    N         0.020
 TSH      plan-1    CA        0.020
 TSH      plan-1    HN        0.020
 TSH      plan-1    CB        0.020
 TSH      plan-1    HA        0.020
 TSH      plan-2    CG        0.020
 TSH      plan-2    CB        0.020
 TSH      plan-2    CD2       0.020
 TSH      plan-2    CD1       0.020
 TSH      plan-2    NE1       0.020
 TSH      plan-2    CE3       0.020
 TSH      plan-2    CE2       0.020
 TSH      plan-2    CZ3       0.020
 TSH      plan-2    CH2       0.020
 TSH      plan-2    CZ2       0.020
 TSH      plan-2    HE3       0.020
 TSH      plan-2    HZ3       0.020
 TSH      plan-2    HH2       0.020
 TSH      plan-2    HZ2       0.020
 TSH      plan-2    HE1       0.020
 TSH      plan-2    HD1       0.020
# ------------------------------------------------------
