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
TSR      TSR '2-(1H-INDOL-3-YL)ACETAMIDE          ' non-polymer        23  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TSR
#
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
 TSR           O1     O    O         0.000      0.000    0.000    0.000
 TSR           CA     C    C         0.000      0.030    0.045   -1.211
 TSR           N      N    NH2       0.000      1.145    0.462   -1.843
 TSR           HN2    H    H         0.000      1.175    0.501   -2.855
 TSR           HN1    H    H         0.000      1.961    0.739   -1.310
 TSR           CB     C    CH2       0.000     -1.180   -0.365   -2.011
 TSR           HB1    H    H         0.000     -0.919   -1.200   -2.664
 TSR           HB2    H    H         0.000     -1.518    0.479   -2.617
 TSR           CG     C    CR5       0.000     -2.283   -0.785   -1.073
 TSR           CD2    C    CR56      0.000     -3.250    0.096   -0.415
 TSR           CE3    C    CR16      0.000     -3.476    1.473   -0.432
 TSR           HE3    H    H         0.000     -2.847    2.119   -1.030
 TSR           CZ3    C    CR16      0.000     -4.495    2.003    0.310
 TSR           HZ3    H    H         0.000     -4.667    3.072    0.300
 TSR           CH2    C    CR16      0.000     -5.311    1.181    1.075
 TSR           HH2    H    H         0.000     -6.114    1.615    1.657
 TSR           CZ2    C    CR16      0.000     -5.109   -0.182    1.101
 TSR           HZ2    H    H         0.000     -5.751   -0.814    1.702
 TSR           CE2    C    CR56      0.000     -4.079   -0.742    0.354
 TSR           NE1    N    NR15      0.000     -3.630   -2.032    0.175
 TSR           HE1    H    H         0.000     -4.043   -2.876    0.621
 TSR           CD1    C    CR15      0.000     -2.561   -2.038   -0.678
 TSR           HD1    H    H         0.000     -2.018   -2.922   -0.989
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
 TSR      O1     n/a    CA     START
 TSR      CA     O1     CB     .
 TSR      N      CA     HN1    .
 TSR      HN2    N      .      .
 TSR      HN1    N      .      .
 TSR      CB     CA     CG     .
 TSR      HB1    CB     .      .
 TSR      HB2    CB     .      .
 TSR      CG     CB     CD2    .
 TSR      CD2    CG     CE3    .
 TSR      CE3    CD2    CZ3    .
 TSR      HE3    CE3    .      .
 TSR      CZ3    CE3    CH2    .
 TSR      HZ3    CZ3    .      .
 TSR      CH2    CZ3    CZ2    .
 TSR      HH2    CH2    .      .
 TSR      CZ2    CH2    CE2    .
 TSR      HZ2    CZ2    .      .
 TSR      CE2    CZ2    NE1    .
 TSR      NE1    CE2    CD1    .
 TSR      HE1    NE1    .      .
 TSR      CD1    NE1    HD1    .
 TSR      HD1    CD1    .      END
 TSR      CG     CD1    .    ADD
 TSR      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
 TSR      CA     O1        double      1.220    0.020
 TSR      N      CA        single      1.332    0.020
 TSR      CB     CA        single      1.510    0.020
 TSR      HN1    N         single      1.010    0.020
 TSR      HN2    N         single      1.010    0.020
 TSR      CG     CB        single      1.510    0.020
 TSR      HB1    CB        single      1.092    0.020
 TSR      HB2    CB        single      1.092    0.020
 TSR      CG     CD1       double      1.387    0.020
 TSR      CD2    CG        single      1.490    0.020
 TSR      CD1    NE1       single      1.350    0.020
 TSR      HD1    CD1       single      1.083    0.020
 TSR      NE1    CE2       single      1.340    0.020
 TSR      HE1    NE1       single      1.040    0.020
 TSR      CE2    CD2       single      1.490    0.020
 TSR      CE2    CZ2       double      1.390    0.020
 TSR      CE3    CD2       double      1.390    0.020
 TSR      CZ2    CH2       single      1.390    0.020
 TSR      HZ2    CZ2       single      1.083    0.020
 TSR      CH2    CZ3       double      1.390    0.020
 TSR      HH2    CH2       single      1.083    0.020
 TSR      CZ3    CE3       single      1.390    0.020
 TSR      HZ3    CZ3       single      1.083    0.020
 TSR      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
 TSR      O1     CA     N       123.000    3.000
 TSR      O1     CA     CB      120.500    3.000
 TSR      N      CA     CB      116.500    3.000
 TSR      CA     N      HN2     120.000    3.000
 TSR      CA     N      HN1     120.000    3.000
 TSR      HN2    N      HN1     120.000    3.000
 TSR      CA     CB     HB1     109.470    3.000
 TSR      CA     CB     HB2     109.470    3.000
 TSR      CA     CB     CG      109.500    3.000
 TSR      HB1    CB     HB2     107.900    3.000
 TSR      HB1    CB     CG      109.470    3.000
 TSR      HB2    CB     CG      109.470    3.000
 TSR      CB     CG     CD2     126.000    3.000
 TSR      CB     CG     CD1     126.000    3.000
 TSR      CD2    CG     CD1     108.000    3.000
 TSR      CG     CD2    CE3     126.000    3.000
 TSR      CG     CD2    CE2     108.000    3.000
 TSR      CE3    CD2    CE2     120.000    3.000
 TSR      CD2    CE3    HE3     120.000    3.000
 TSR      CD2    CE3    CZ3     120.000    3.000
 TSR      HE3    CE3    CZ3     120.000    3.000
 TSR      CE3    CZ3    HZ3     120.000    3.000
 TSR      CE3    CZ3    CH2     120.000    3.000
 TSR      HZ3    CZ3    CH2     120.000    3.000
 TSR      CZ3    CH2    HH2     120.000    3.000
 TSR      CZ3    CH2    CZ2     120.000    3.000
 TSR      HH2    CH2    CZ2     120.000    3.000
 TSR      CH2    CZ2    HZ2     120.000    3.000
 TSR      CH2    CZ2    CE2     120.000    3.000
 TSR      HZ2    CZ2    CE2     120.000    3.000
 TSR      CZ2    CE2    NE1     132.000    3.000
 TSR      CZ2    CE2    CD2     120.000    3.000
 TSR      NE1    CE2    CD2     108.000    3.000
 TSR      CE2    NE1    HE1     126.000    3.000
 TSR      CE2    NE1    CD1     108.000    3.000
 TSR      HE1    NE1    CD1     126.000    3.000
 TSR      NE1    CD1    HD1     126.000    3.000
 TSR      NE1    CD1    CG      108.000    3.000
 TSR      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
 TSR      CONST_1  O1     CA     N      HN1        0.000    0.000   0
 TSR      var_1    O1     CA     CB     CG        -0.014   20.000   3
 TSR      var_2    CA     CB     CG     CD2       84.714   20.000   2
 TSR      CONST_2  CB     CG     CD1    NE1      180.000    0.000   0
 TSR      CONST_3  CB     CG     CD2    CE3        0.000    0.000   0
 TSR      CONST_4  CG     CD2    CE3    CZ3      180.000    0.000   0
 TSR      CONST_5  CD2    CE3    CZ3    CH2        0.000    0.000   0
 TSR      CONST_6  CE3    CZ3    CH2    CZ2        0.000    0.000   0
 TSR      CONST_7  CZ3    CH2    CZ2    CE2        0.000    0.000   0
 TSR      CONST_8  CH2    CZ2    CE2    NE1      180.000    0.000   0
 TSR      CONST_9  CZ2    CE2    CD2    CG       180.000    0.000   0
 TSR      CONST_10 CZ2    CE2    NE1    CD1      180.000    0.000   0
 TSR      CONST_11 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
 TSR      plan-1    CA        0.020
 TSR      plan-1    O1        0.020
 TSR      plan-1    N         0.020
 TSR      plan-1    CB        0.020
 TSR      plan-1    HN2       0.020
 TSR      plan-1    HN1       0.020
 TSR      plan-2    N         0.020
 TSR      plan-2    CA        0.020
 TSR      plan-2    HN1       0.020
 TSR      plan-2    HN2       0.020
 TSR      plan-3    CG        0.020
 TSR      plan-3    CB        0.020
 TSR      plan-3    CD1       0.020
 TSR      plan-3    CD2       0.020
 TSR      plan-3    NE1       0.020
 TSR      plan-3    HD1       0.020
 TSR      plan-3    CE2       0.020
 TSR      plan-3    HE1       0.020
 TSR      plan-3    CZ2       0.020
 TSR      plan-3    CH2       0.020
 TSR      plan-3    CZ3       0.020
 TSR      plan-3    CE3       0.020
 TSR      plan-3    HZ2       0.020
 TSR      plan-3    HH2       0.020
 TSR      plan-3    HZ3       0.020
 TSR      plan-3    HE3       0.020
# ------------------------------------------------------
