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
TSS      TSS '2-(1H-INDOL-3-YL)ETHANAMINE         ' non-polymer        24  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TSS
#
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
 TSS           N1     N    NH2       0.000      0.000    0.000    0.000
 TSS           HN11   H    H         0.000      0.272   -0.035   -0.975
 TSS           HN12   H    H         0.000      0.691    0.241    0.701
 TSS           CA     C    CH2       0.000     -1.384   -0.296    0.395
 TSS           HA1    H    H         0.000     -1.812    0.574    0.897
 TSS           HA2    H    H         0.000     -1.393   -1.149    1.076
 TSS           CB     C    CH2       0.000     -2.210   -0.627   -0.850
 TSS           HB1    H    H         0.000     -1.780   -1.496   -1.351
 TSS           HB2    H    H         0.000     -2.198    0.227   -1.531
 TSS           CG     C    CR5       0.000     -3.630   -0.929   -0.445
 TSS           CD2    C    CR56      0.000     -4.700    0.047   -0.226
 TSS           CE3    C    CR16      0.000     -4.779    1.437   -0.316
 TSS           HE3    H    H         0.000     -3.907    2.013   -0.601
 TSS           CZ3    C    CR16      0.000     -5.960    2.069   -0.045
 TSS           HZ3    H    H         0.000     -6.019    3.148   -0.111
 TSS           CH2    C    CR16      0.000     -7.085    1.338    0.313
 TSS           HH2    H    H         0.000     -8.014    1.853    0.523
 TSS           CZ2    C    CR16      0.000     -7.030   -0.035    0.403
 TSS           HZ2    H    H         0.000     -7.912   -0.597    0.684
 TSS           CE2    C    CR56      0.000     -5.838   -0.699    0.132
 TSS           NE1    N    NR15      0.000     -5.470   -2.026    0.135
 TSS           HE1    H    H         0.000     -6.100   -2.821    0.366
 TSS           CD1    C    CR15      0.000     -4.151   -2.143   -0.212
 TSS           HD1    H    H         0.000     -3.609   -3.078   -0.288
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
 TSS      N1     n/a    CA     START
 TSS      HN11   N1     .      .
 TSS      HN12   N1     .      .
 TSS      CA     N1     CB     .
 TSS      HA1    CA     .      .
 TSS      HA2    CA     .      .
 TSS      CB     CA     CG     .
 TSS      HB1    CB     .      .
 TSS      HB2    CB     .      .
 TSS      CG     CB     CD2    .
 TSS      CD2    CG     CE3    .
 TSS      CE3    CD2    CZ3    .
 TSS      HE3    CE3    .      .
 TSS      CZ3    CE3    CH2    .
 TSS      HZ3    CZ3    .      .
 TSS      CH2    CZ3    CZ2    .
 TSS      HH2    CH2    .      .
 TSS      CZ2    CH2    CE2    .
 TSS      HZ2    CZ2    .      .
 TSS      CE2    CZ2    NE1    .
 TSS      NE1    CE2    CD1    .
 TSS      HE1    NE1    .      .
 TSS      CD1    NE1    HD1    .
 TSS      HD1    CD1    .      END
 TSS      CG     CD1    .    ADD
 TSS      CE2    CD2    .    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
 TSS      CA     N1        single      1.450    0.020
 TSS      HN11   N1        single      1.010    0.020
 TSS      HN12   N1        single      1.010    0.020
 TSS      CB     CA        single      1.524    0.020
 TSS      HA1    CA        single      1.092    0.020
 TSS      HA2    CA        single      1.092    0.020
 TSS      CG     CB        single      1.510    0.020
 TSS      HB1    CB        single      1.092    0.020
 TSS      HB2    CB        single      1.092    0.020
 TSS      CG     CD1       double      1.387    0.020
 TSS      CD2    CG        single      1.490    0.020
 TSS      CD1    NE1       single      1.350    0.020
 TSS      HD1    CD1       single      1.083    0.020
 TSS      NE1    CE2       single      1.340    0.020
 TSS      HE1    NE1       single      1.040    0.020
 TSS      CE2    CD2       single      1.490    0.020
 TSS      CE2    CZ2       double      1.390    0.020
 TSS      CE3    CD2       double      1.390    0.020
 TSS      CZ2    CH2       single      1.390    0.020
 TSS      HZ2    CZ2       single      1.083    0.020
 TSS      CH2    CZ3       double      1.390    0.020
 TSS      HH2    CH2       single      1.083    0.020
 TSS      CZ3    CE3       single      1.390    0.020
 TSS      HZ3    CZ3       single      1.083    0.020
 TSS      HE3    CE3       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
 TSS      HN11   N1     HN12    120.000    3.000
 TSS      HN11   N1     CA      120.000    3.000
 TSS      HN12   N1     CA      120.000    3.000
 TSS      N1     CA     HA1     109.470    3.000
 TSS      N1     CA     HA2     109.470    3.000
 TSS      N1     CA     CB      109.470    3.000
 TSS      HA1    CA     HA2     107.900    3.000
 TSS      HA1    CA     CB      109.470    3.000
 TSS      HA2    CA     CB      109.470    3.000
 TSS      CA     CB     HB1     109.470    3.000
 TSS      CA     CB     HB2     109.470    3.000
 TSS      CA     CB     CG      109.470    3.000
 TSS      HB1    CB     HB2     107.900    3.000
 TSS      HB1    CB     CG      109.470    3.000
 TSS      HB2    CB     CG      109.470    3.000
 TSS      CB     CG     CD2     126.000    3.000
 TSS      CB     CG     CD1     126.000    3.000
 TSS      CD2    CG     CD1     108.000    3.000
 TSS      CG     CD2    CE3     126.000    3.000
 TSS      CG     CD2    CE2     108.000    3.000
 TSS      CE3    CD2    CE2     120.000    3.000
 TSS      CD2    CE3    HE3     120.000    3.000
 TSS      CD2    CE3    CZ3     120.000    3.000
 TSS      HE3    CE3    CZ3     120.000    3.000
 TSS      CE3    CZ3    HZ3     120.000    3.000
 TSS      CE3    CZ3    CH2     120.000    3.000
 TSS      HZ3    CZ3    CH2     120.000    3.000
 TSS      CZ3    CH2    HH2     120.000    3.000
 TSS      CZ3    CH2    CZ2     120.000    3.000
 TSS      HH2    CH2    CZ2     120.000    3.000
 TSS      CH2    CZ2    HZ2     120.000    3.000
 TSS      CH2    CZ2    CE2     120.000    3.000
 TSS      HZ2    CZ2    CE2     120.000    3.000
 TSS      CZ2    CE2    NE1     132.000    3.000
 TSS      CZ2    CE2    CD2     120.000    3.000
 TSS      NE1    CE2    CD2     108.000    3.000
 TSS      CE2    NE1    HE1     126.000    3.000
 TSS      CE2    NE1    CD1     108.000    3.000
 TSS      HE1    NE1    CD1     126.000    3.000
 TSS      NE1    CD1    HD1     126.000    3.000
 TSS      NE1    CD1    CG      108.000    3.000
 TSS      HD1    CD1    CG      126.000    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
 TSS      var_1    HN12   N1     CA     CB      -179.981   20.000   1
 TSS      var_2    N1     CA     CB     CG      -179.977   20.000   3
 TSS      var_3    CA     CB     CG     CD2       84.737   20.000   2
 TSS      CONST_1  CB     CG     CD1    NE1      180.000    0.000   0
 TSS      CONST_2  CB     CG     CD2    CE3        0.000    0.000   0
 TSS      CONST_3  CG     CD2    CE3    CZ3      180.000    0.000   0
 TSS      CONST_4  CD2    CE3    CZ3    CH2        0.000    0.000   0
 TSS      CONST_5  CE3    CZ3    CH2    CZ2        0.000    0.000   0
 TSS      CONST_6  CZ3    CH2    CZ2    CE2        0.000    0.000   0
 TSS      CONST_7  CH2    CZ2    CE2    NE1      180.000    0.000   0
 TSS      CONST_8  CZ2    CE2    CD2    CG       180.000    0.000   0
 TSS      CONST_9  CZ2    CE2    NE1    CD1      180.000    0.000   0
 TSS      CONST_10 CE2    NE1    CD1    CG         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
 TSS      plan-1    N1        0.020
 TSS      plan-1    CA        0.020
 TSS      plan-1    HN11      0.020
 TSS      plan-1    HN12      0.020
 TSS      plan-2    CG        0.020
 TSS      plan-2    CB        0.020
 TSS      plan-2    CD1       0.020
 TSS      plan-2    CD2       0.020
 TSS      plan-2    NE1       0.020
 TSS      plan-2    HD1       0.020
 TSS      plan-2    CE2       0.020
 TSS      plan-2    HE1       0.020
 TSS      plan-2    CZ2       0.020
 TSS      plan-2    CH2       0.020
 TSS      plan-2    CZ3       0.020
 TSS      plan-2    CE3       0.020
 TSS      plan-2    HZ2       0.020
 TSS      plan-2    HH2       0.020
 TSS      plan-2    HZ3       0.020
 TSS      plan-2    HE3       0.020
# ------------------------------------------------------
