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
2S3      2S3 '(2S)-2-(1H-indol-3-yl)pentanoic acid' non-polymer        30  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2S3
#
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
 2S3           OAB    O    OC       -0.500      0.000    0.000    0.000
 2S3           CAM    C    C         0.000     -1.122    0.182   -0.522
 2S3           OAC    O    OC       -0.500     -1.331    1.201   -1.217
 2S3           CAQ    C    CH1       0.000     -2.223   -0.826   -0.313
 2S3           HAQ    H    H         0.000     -2.540   -1.229   -1.285
 2S3           CAK    C    CH2       0.000     -1.709   -1.966    0.567
 2S3           HAK    H    H         0.000     -2.531   -2.649    0.793
 2S3           HAKA   H    H         0.000     -1.313   -1.556    1.498
 2S3           CAJ    C    CH2       0.000     -0.603   -2.723   -0.171
 2S3           HAJ    H    H         0.000      0.216   -2.038   -0.397
 2S3           HAJA   H    H         0.000     -1.002   -3.131   -1.102
 2S3           CAI    C    CH3       0.000     -0.089   -3.863    0.710
 2S3           HAIB   H    H         0.000     -0.883   -4.530    0.930
 2S3           HAIA   H    H         0.000      0.678   -4.389    0.201
 2S3           HAI    H    H         0.000      0.297   -3.469    1.615
 2S3           CAN    C    CR5       0.000     -3.394   -0.159    0.361
 2S3           CAH    C    CR15      0.000     -3.389    0.439    1.562
 2S3           HAH    H    H         0.000     -2.527    0.518    2.214
 2S3           NL     N    NR15      0.000     -4.633    0.935    1.842
 2S3           HNL    H    H         0.000     -4.891    1.448    2.709
 2S3           CAO    C    CR56      0.000     -5.493    0.652    0.805
 2S3           CAP    C    CR56      0.000     -4.756   -0.046   -0.168
 2S3           CAF    C    CR16      0.000     -6.841    0.914    0.580
 2S3           HAF    H    H         0.000     -7.422    1.450    1.321
 2S3           CAD    C    CR16      0.000     -7.435    0.489   -0.588
 2S3           HAD    H    H         0.000     -8.485    0.694   -0.761
 2S3           CAE    C    CR16      0.000     -6.702   -0.200   -1.545
 2S3           HAE    H    H         0.000     -7.184   -0.527   -2.458
 2S3           CAG    C    CR16      0.000     -5.377   -0.467   -1.345
 2S3           HAG    H    H         0.000     -4.811   -1.003   -2.097
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
 2S3      OAB    n/a    CAM    START
 2S3      CAM    OAB    CAQ    .
 2S3      OAC    CAM    .      .
 2S3      CAQ    CAM    CAN    .
 2S3      HAQ    CAQ    .      .
 2S3      CAK    CAQ    CAJ    .
 2S3      HAK    CAK    .      .
 2S3      HAKA   CAK    .      .
 2S3      CAJ    CAK    CAI    .
 2S3      HAJ    CAJ    .      .
 2S3      HAJA   CAJ    .      .
 2S3      CAI    CAJ    HAI    .
 2S3      HAIB   CAI    .      .
 2S3      HAIA   CAI    .      .
 2S3      HAI    CAI    .      .
 2S3      CAN    CAQ    CAH    .
 2S3      CAH    CAN    NL     .
 2S3      HAH    CAH    .      .
 2S3      NL     CAH    CAO    .
 2S3      HNL    NL     .      .
 2S3      CAO    NL     CAF    .
 2S3      CAP    CAO    .      .
 2S3      CAF    CAO    CAD    .
 2S3      HAF    CAF    .      .
 2S3      CAD    CAF    CAE    .
 2S3      HAD    CAD    .      .
 2S3      CAE    CAD    CAG    .
 2S3      HAE    CAE    .      .
 2S3      CAG    CAE    HAG    .
 2S3      HAG    CAG    .      END
 2S3      CAN    CAP    .    ADD
 2S3      CAP    CAG    .    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
 2S3      OAC    CAM       deloc       1.250    0.020
 2S3      CAM    OAB       deloc       1.250    0.020
 2S3      CAQ    CAM       single      1.500    0.020
 2S3      CAK    CAQ       single      1.524    0.020
 2S3      CAN    CAQ       single      1.480    0.020
 2S3      HAQ    CAQ       single      1.099    0.020
 2S3      CAJ    CAK       single      1.524    0.020
 2S3      HAK    CAK       single      1.092    0.020
 2S3      HAKA   CAK       single      1.092    0.020
 2S3      CAI    CAJ       single      1.513    0.020
 2S3      HAJ    CAJ       single      1.092    0.020
 2S3      HAJA   CAJ       single      1.092    0.020
 2S3      HAI    CAI       single      1.059    0.020
 2S3      HAIA   CAI       single      1.059    0.020
 2S3      HAIB   CAI       single      1.059    0.020
 2S3      CAN    CAP       single      1.490    0.020
 2S3      CAH    CAN       double      1.387    0.020
 2S3      CAP    CAG       double      1.390    0.020
 2S3      CAP    CAO       single      1.490    0.020
 2S3      CAG    CAE       single      1.390    0.020
 2S3      HAG    CAG       single      1.083    0.020
 2S3      CAE    CAD       double      1.390    0.020
 2S3      HAE    CAE       single      1.083    0.020
 2S3      CAD    CAF       single      1.390    0.020
 2S3      HAD    CAD       single      1.083    0.020
 2S3      CAF    CAO       double      1.390    0.020
 2S3      HAF    CAF       single      1.083    0.020
 2S3      CAO    NL        single      1.340    0.020
 2S3      NL     CAH       single      1.350    0.020
 2S3      HNL    NL        single      1.040    0.020
 2S3      HAH    CAH       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
 2S3      OAB    CAM    OAC     123.000    3.000
 2S3      OAB    CAM    CAQ     118.500    3.000
 2S3      OAC    CAM    CAQ     118.500    3.000
 2S3      CAM    CAQ    HAQ     108.810    3.000
 2S3      CAM    CAQ    CAK     109.470    3.000
 2S3      CAM    CAQ    CAN     109.500    3.000
 2S3      HAQ    CAQ    CAK     108.340    3.000
 2S3      HAQ    CAQ    CAN     109.470    3.000
 2S3      CAK    CAQ    CAN     109.470    3.000
 2S3      CAQ    CAK    HAK     109.470    3.000
 2S3      CAQ    CAK    HAKA    109.470    3.000
 2S3      CAQ    CAK    CAJ     111.000    3.000
 2S3      HAK    CAK    HAKA    107.900    3.000
 2S3      HAK    CAK    CAJ     109.470    3.000
 2S3      HAKA   CAK    CAJ     109.470    3.000
 2S3      CAK    CAJ    HAJ     109.470    3.000
 2S3      CAK    CAJ    HAJA    109.470    3.000
 2S3      CAK    CAJ    CAI     111.000    3.000
 2S3      HAJ    CAJ    HAJA    107.900    3.000
 2S3      HAJ    CAJ    CAI     109.470    3.000
 2S3      HAJA   CAJ    CAI     109.470    3.000
 2S3      CAJ    CAI    HAIB    109.470    3.000
 2S3      CAJ    CAI    HAIA    109.470    3.000
 2S3      CAJ    CAI    HAI     109.470    3.000
 2S3      HAIB   CAI    HAIA    109.470    3.000
 2S3      HAIB   CAI    HAI     109.470    3.000
 2S3      HAIA   CAI    HAI     109.470    3.000
 2S3      CAQ    CAN    CAH     108.000    3.000
 2S3      CAQ    CAN    CAP     108.000    3.000
 2S3      CAH    CAN    CAP     108.000    3.000
 2S3      CAN    CAH    HAH     126.000    3.000
 2S3      CAN    CAH    NL      108.000    3.000
 2S3      HAH    CAH    NL      126.000    3.000
 2S3      CAH    NL     HNL     126.000    3.000
 2S3      CAH    NL     CAO     108.000    3.000
 2S3      HNL    NL     CAO     126.000    3.000
 2S3      NL     CAO    CAP     108.000    3.000
 2S3      NL     CAO    CAF     132.000    3.000
 2S3      CAP    CAO    CAF     120.000    3.000
 2S3      CAO    CAP    CAN     108.000    3.000
 2S3      CAO    CAP    CAG     120.000    3.000
 2S3      CAN    CAP    CAG     126.000    3.000
 2S3      CAO    CAF    HAF     120.000    3.000
 2S3      CAO    CAF    CAD     120.000    3.000
 2S3      HAF    CAF    CAD     120.000    3.000
 2S3      CAF    CAD    HAD     120.000    3.000
 2S3      CAF    CAD    CAE     120.000    3.000
 2S3      HAD    CAD    CAE     120.000    3.000
 2S3      CAD    CAE    HAE     120.000    3.000
 2S3      CAD    CAE    CAG     120.000    3.000
 2S3      HAE    CAE    CAG     120.000    3.000
 2S3      CAE    CAG    HAG     120.000    3.000
 2S3      CAE    CAG    CAP     120.000    3.000
 2S3      HAG    CAG    CAP     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
 2S3      var_1    OAB    CAM    CAQ    CAN      120.021   20.000   3
 2S3      var_2    CAM    CAQ    CAK    CAJ      -65.045   20.000   3
 2S3      var_3    CAQ    CAK    CAJ    CAI      179.983   20.000   3
 2S3      var_4    CAK    CAJ    CAI    HAI      -59.938   20.000   3
 2S3      var_5    CAM    CAQ    CAN    CAH      -60.353   20.000   1
 2S3      CONST_1  CAQ    CAN    CAP    CAO      180.000    0.000   0
 2S3      CONST_2  CAQ    CAN    CAH    NL       180.000    0.000   0
 2S3      CONST_3  CAN    CAH    NL     CAO        0.000    0.000   0
 2S3      CONST_4  CAH    NL     CAO    CAF      180.000    0.000   0
 2S3      CONST_5  NL     CAO    CAP    CAN        0.000    0.000   0
 2S3      CONST_6  CAO    CAP    CAG    CAE        0.000    0.000   0
 2S3      CONST_7  NL     CAO    CAF    CAD      180.000    0.000   0
 2S3      CONST_8  CAO    CAF    CAD    CAE        0.000    0.000   0
 2S3      CONST_9  CAF    CAD    CAE    CAG        0.000    0.000   0
 2S3      CONST_10 CAD    CAE    CAG    CAP        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
 2S3      chir_01  CAQ    CAM    CAK    CAN       negativ
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
 2S3      plan-1    CAM       0.020
 2S3      plan-1    OAC       0.020
 2S3      plan-1    OAB       0.020
 2S3      plan-1    CAQ       0.020
 2S3      plan-2    CAN       0.020
 2S3      plan-2    CAQ       0.020
 2S3      plan-2    CAP       0.020
 2S3      plan-2    CAH       0.020
 2S3      plan-2    NL        0.020
 2S3      plan-2    CAG       0.020
 2S3      plan-2    CAO       0.020
 2S3      plan-2    CAE       0.020
 2S3      plan-2    CAD       0.020
 2S3      plan-2    CAF       0.020
 2S3      plan-2    HAG       0.020
 2S3      plan-2    HAE       0.020
 2S3      plan-2    HAD       0.020
 2S3      plan-2    HAF       0.020
 2S3      plan-2    HNL       0.020
 2S3      plan-2    HAH       0.020
# ------------------------------------------------------
