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
TSC      TSC '(1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANO' non-polymer        25  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TSC
#
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
 TSC           O1     O    OH1       0.000      0.000    0.000    0.000
 TSC           HO1    H    H         0.000      0.753   -0.056   -0.604
 TSC           CA     C    CH1       0.000     -0.022    1.290    0.615
 TSC           HA     H    H         0.000     -0.114    2.064   -0.160
 TSC           N      N    NH2       0.000      1.224    1.495    1.366
 TSC           HN2    H    H         0.000      1.973    0.815    1.310
 TSC           HN1    H    H         0.000      1.343    2.319    1.945
 TSC           CB     C    CH2       0.000     -1.214    1.380    1.570
 TSC           HB1    H    H         0.000     -1.180    2.331    2.107
 TSC           HB2    H    H         0.000     -1.169    0.557    2.287
 TSC           CG     C    CR5       0.000     -2.496    1.292    0.782
 TSC           CD2    C    CR56      0.000     -3.173    0.065    0.355
 TSC           CE3    C    CR16      0.000     -2.909   -1.297    0.516
 TSC           HE3    H    H         0.000     -2.030   -1.619    1.060
 TSC           CZ3    C    CR16      0.000     -3.764   -2.221   -0.014
 TSC           HZ3    H    H         0.000     -3.556   -3.277    0.108
 TSC           CH2    C    CR16      0.000     -4.897   -1.818   -0.708
 TSC           HH2    H    H         0.000     -5.564   -2.563   -1.123
 TSC           CZ2    C    CR16      0.000     -5.180   -0.480   -0.874
 TSC           HZ2    H    H         0.000     -6.066   -0.175   -1.416
 TSC           CE2    C    CR56      0.000     -4.323    0.479   -0.343
 TSC           NE1    N    NR15      0.000     -4.327    1.855   -0.338
 TSC           HE1    H    H         0.000     -5.054    2.452   -0.782
 TSC           CD1    C    CR15      0.000     -3.231    2.322    0.336
 TSC           HD1    H    H         0.000     -2.993    3.368    0.488
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
 TSC      O1     n/a    CA     START
 TSC      HO1    O1     .      .
 TSC      CA     O1     CB     .
 TSC      HA     CA     .      .
 TSC      N      CA     HN1    .
 TSC      HN2    N      .      .
 TSC      HN1    N      .      .
 TSC      CB     CA     CG     .
 TSC      HB1    CB     .      .
 TSC      HB2    CB     .      .
 TSC      CG     CB     CD2    .
 TSC      CD2    CG     CE3    .
 TSC      CE3    CD2    CZ3    .
 TSC      HE3    CE3    .      .
 TSC      CZ3    CE3    CH2    .
 TSC      HZ3    CZ3    .      .
 TSC      CH2    CZ3    CZ2    .
 TSC      HH2    CH2    .      .
 TSC      CZ2    CH2    CE2    .
 TSC      HZ2    CZ2    .      .
 TSC      CE2    CZ2    NE1    .
 TSC      NE1    CE2    CD1    .
 TSC      HE1    NE1    .      .
 TSC      CD1    NE1    HD1    .
 TSC      HD1    CD1    .      END
 TSC      CG     CD1    .    ADD
 TSC      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
 TSC      CA     O1        single      1.432    0.020
 TSC      HO1    O1        single      0.967    0.020
 TSC      N      CA        single      1.450    0.020
 TSC      CB     CA        single      1.524    0.020
 TSC      HA     CA        single      1.099    0.020
 TSC      HN1    N         single      1.010    0.020
 TSC      HN2    N         single      1.010    0.020
 TSC      CG     CB        single      1.510    0.020
 TSC      HB1    CB        single      1.092    0.020
 TSC      HB2    CB        single      1.092    0.020
 TSC      CG     CD1       double      1.387    0.020
 TSC      CD2    CG        single      1.490    0.020
 TSC      CD1    NE1       single      1.350    0.020
 TSC      HD1    CD1       single      1.083    0.020
 TSC      NE1    CE2       single      1.340    0.020
 TSC      HE1    NE1       single      1.040    0.020
 TSC      CE2    CD2       single      1.490    0.020
 TSC      CE2    CZ2       double      1.390    0.020
 TSC      CE3    CD2       double      1.390    0.020
 TSC      CZ2    CH2       single      1.390    0.020
 TSC      HZ2    CZ2       single      1.083    0.020
 TSC      CH2    CZ3       double      1.390    0.020
 TSC      HH2    CH2       single      1.083    0.020
 TSC      CZ3    CE3       single      1.390    0.020
 TSC      HZ3    CZ3       single      1.083    0.020
 TSC      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
 TSC      HO1    O1     CA      109.470    3.000
 TSC      O1     CA     HA      109.470    3.000
 TSC      O1     CA     N       109.500    3.000
 TSC      O1     CA     CB      109.470    3.000
 TSC      HA     CA     N       109.470    3.000
 TSC      HA     CA     CB      108.340    3.000
 TSC      N      CA     CB      109.470    3.000
 TSC      CA     N      HN2     120.000    3.000
 TSC      CA     N      HN1     120.000    3.000
 TSC      HN2    N      HN1     120.000    3.000
 TSC      CA     CB     HB1     109.470    3.000
 TSC      CA     CB     HB2     109.470    3.000
 TSC      CA     CB     CG      109.470    3.000
 TSC      HB1    CB     HB2     107.900    3.000
 TSC      HB1    CB     CG      109.470    3.000
 TSC      HB2    CB     CG      109.470    3.000
 TSC      CB     CG     CD2     126.000    3.000
 TSC      CB     CG     CD1     126.000    3.000
 TSC      CD2    CG     CD1     108.000    3.000
 TSC      CG     CD2    CE3     126.000    3.000
 TSC      CG     CD2    CE2     108.000    3.000
 TSC      CE3    CD2    CE2     120.000    3.000
 TSC      CD2    CE3    HE3     120.000    3.000
 TSC      CD2    CE3    CZ3     120.000    3.000
 TSC      HE3    CE3    CZ3     120.000    3.000
 TSC      CE3    CZ3    HZ3     120.000    3.000
 TSC      CE3    CZ3    CH2     120.000    3.000
 TSC      HZ3    CZ3    CH2     120.000    3.000
 TSC      CZ3    CH2    HH2     120.000    3.000
 TSC      CZ3    CH2    CZ2     120.000    3.000
 TSC      HH2    CH2    CZ2     120.000    3.000
 TSC      CH2    CZ2    HZ2     120.000    3.000
 TSC      CH2    CZ2    CE2     120.000    3.000
 TSC      HZ2    CZ2    CE2     120.000    3.000
 TSC      CZ2    CE2    NE1     132.000    3.000
 TSC      CZ2    CE2    CD2     120.000    3.000
 TSC      NE1    CE2    CD2     108.000    3.000
 TSC      CE2    NE1    HE1     126.000    3.000
 TSC      CE2    NE1    CD1     108.000    3.000
 TSC      HE1    NE1    CD1     126.000    3.000
 TSC      NE1    CD1    HD1     126.000    3.000
 TSC      NE1    CD1    CG      108.000    3.000
 TSC      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
 TSC      var_1    HO1    O1     CA     CB       179.967   20.000   1
 TSC      var_2    O1     CA     N      HN1     -173.769   20.000   1
 TSC      var_3    O1     CA     CB     CG       -64.980   20.000   3
 TSC      var_4    CA     CB     CG     CD2       84.745   20.000   2
 TSC      CONST_1  CB     CG     CD1    NE1      180.000    0.000   0
 TSC      CONST_2  CB     CG     CD2    CE3        0.000    0.000   0
 TSC      CONST_3  CG     CD2    CE3    CZ3      180.000    0.000   0
 TSC      CONST_4  CD2    CE3    CZ3    CH2        0.000    0.000   0
 TSC      CONST_5  CE3    CZ3    CH2    CZ2        0.000    0.000   0
 TSC      CONST_6  CZ3    CH2    CZ2    CE2        0.000    0.000   0
 TSC      CONST_7  CH2    CZ2    CE2    NE1      180.000    0.000   0
 TSC      CONST_8  CZ2    CE2    CD2    CG       180.000    0.000   0
 TSC      CONST_9  CZ2    CE2    NE1    CD1      180.000    0.000   0
 TSC      CONST_10 CE2    NE1    CD1    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
 TSC      chir_01  CA     O1     N      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
 TSC      plan-1    N         0.020
 TSC      plan-1    CA        0.020
 TSC      plan-1    HN1       0.020
 TSC      plan-1    HN2       0.020
 TSC      plan-2    CG        0.020
 TSC      plan-2    CB        0.020
 TSC      plan-2    CD1       0.020
 TSC      plan-2    CD2       0.020
 TSC      plan-2    NE1       0.020
 TSC      plan-2    HD1       0.020
 TSC      plan-2    CE2       0.020
 TSC      plan-2    HE1       0.020
 TSC      plan-2    CZ2       0.020
 TSC      plan-2    CH2       0.020
 TSC      plan-2    CZ3       0.020
 TSC      plan-2    CE3       0.020
 TSC      plan-2    HZ2       0.020
 TSC      plan-2    HH2       0.020
 TSC      plan-2    HZ3       0.020
 TSC      plan-2    HE3       0.020
# ------------------------------------------------------
