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
TOX      TOX '2-AMINO-3-(1-HYDROPEROXY-1H-INDOL-3-' non-polymer        30  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TOX
#
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
 TOX           O2     O    OH1       0.000      0.000    0.000    0.000
 TOX           HO2    H    H         0.000     -0.394   -0.245    0.867
 TOX           O1     O    O2        0.000     -0.554   -0.489   -1.256
 TOX           NE1    N    NR5       0.000     -1.395    0.448   -1.839
 TOX           CD1    C    CR15      0.000     -0.991    1.412   -2.724
 TOX           HD1    H    H         0.000      0.021    1.566   -3.078
 TOX           CE2    C    CR56      0.000     -2.751    0.546   -1.617
 TOX           CZ2    C    CR16      0.000     -3.591   -0.217   -0.799
 TOX           HZ2    H    H         0.000     -3.204   -1.038   -0.208
 TOX           CH2    C    CR16      0.000     -4.946    0.119   -0.771
 TOX           HH2    H    H         0.000     -5.625   -0.453   -0.149
 TOX           CZ3    C    CR16      0.000     -5.440    1.177   -1.531
 TOX           HZ3    H    H         0.000     -6.495    1.418   -1.491
 TOX           CE3    C    CR16      0.000     -4.589    1.933   -2.345
 TOX           HE3    H    H         0.000     -4.979    2.754   -2.934
 TOX           CD2    C    CR56      0.000     -3.217    1.612   -2.389
 TOX           CG     C    CR5       0.000     -2.095    2.149   -3.083
 TOX           CB     C    CH2       0.000     -2.105    3.290   -4.020
 TOX           HB2    H    H         0.000     -3.078    3.288   -4.515
 TOX           HB3    H    H         0.000     -1.322    3.104   -4.758
 TOX           CA     C    CH1       0.000     -1.868    4.666   -3.347
 TOX           HA     H    H         0.000     -2.645    4.816   -2.584
 TOX           N      N    NH2       0.000     -1.978    5.729   -4.324
 TOX           H2     H    H         0.000     -2.858    6.208   -4.451
 TOX           H      H    H         0.000     -1.175    5.992   -4.877
 TOX           C      C    CH2       0.000     -0.502    4.735   -2.662
 TOX           HC1    H    H         0.000      0.284    4.548   -3.397
 TOX           HC2    H    H         0.000     -0.451    3.978   -1.876
 TOX           O      O    OH1       0.000     -0.323    6.026   -2.091
 TOX           HO     H    H         0.000      0.569    6.094   -1.726
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
 TOX      O2     n/a    O1     START
 TOX      HO2    O2     .      .
 TOX      O1     O2     NE1    .
 TOX      NE1    O1     CE2    .
 TOX      CD1    NE1    HD1    .
 TOX      HD1    CD1    .      .
 TOX      CE2    NE1    CZ2    .
 TOX      CZ2    CE2    CH2    .
 TOX      HZ2    CZ2    .      .
 TOX      CH2    CZ2    CZ3    .
 TOX      HH2    CH2    .      .
 TOX      CZ3    CH2    CE3    .
 TOX      HZ3    CZ3    .      .
 TOX      CE3    CZ3    CD2    .
 TOX      HE3    CE3    .      .
 TOX      CD2    CE3    CG     .
 TOX      CG     CD2    CB     .
 TOX      CB     CG     CA     .
 TOX      HB2    CB     .      .
 TOX      HB3    CB     .      .
 TOX      CA     CB     C      .
 TOX      HA     CA     .      .
 TOX      N      CA     H      .
 TOX      H2     N      .      .
 TOX      H      N      .      .
 TOX      C      CA     O      .
 TOX      HC1    C      .      .
 TOX      HC2    C      .      .
 TOX      O      C      HO     .
 TOX      HO     O      .      END
 TOX      CG     CD1    .    ADD
 TOX      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
 TOX      N      CA        single      1.450    0.020
 TOX      H      N         single      1.010    0.020
 TOX      H2     N         single      1.010    0.020
 TOX      C      CA        single      1.524    0.020
 TOX      CA     CB        single      1.524    0.020
 TOX      HA     CA        single      1.099    0.020
 TOX      CB     CG        single      1.510    0.020
 TOX      HB2    CB        single      1.092    0.020
 TOX      HB3    CB        single      1.092    0.020
 TOX      CG     CD1       double      1.387    0.020
 TOX      CG     CD2       single      1.490    0.020
 TOX      CD1    NE1       single      1.337    0.020
 TOX      HD1    CD1       single      1.083    0.020
 TOX      NE1    O1        single      1.335    0.020
 TOX      CE2    NE1       single      1.337    0.020
 TOX      CZ2    CE2       single      1.390    0.020
 TOX      CE2    CD2       double      1.490    0.020
 TOX      CD2    CE3       single      1.390    0.020
 TOX      CE3    CZ3       double      1.390    0.020
 TOX      HE3    CE3       single      1.083    0.020
 TOX      CZ3    CH2       single      1.390    0.020
 TOX      HZ3    CZ3       single      1.083    0.020
 TOX      CH2    CZ2       double      1.390    0.020
 TOX      HH2    CH2       single      1.083    0.020
 TOX      HZ2    CZ2       single      1.083    0.020
 TOX      O      C         single      1.432    0.020
 TOX      HC1    C         single      1.092    0.020
 TOX      HC2    C         single      1.092    0.020
 TOX      HO     O         single      0.967    0.020
 TOX      O1     O2        single      1.369    0.020
 TOX      HO2    O2        single      0.967    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
 TOX      HO2    O2     O1      120.000    3.000
 TOX      O2     O1     NE1     120.000    3.000
 TOX      O1     NE1    CD1     108.000    3.000
 TOX      O1     NE1    CE2     108.000    3.000
 TOX      CD1    NE1    CE2     108.000    3.000
 TOX      NE1    CD1    HD1     126.000    3.000
 TOX      NE1    CD1    CG      108.000    3.000
 TOX      HD1    CD1    CG      126.000    3.000
 TOX      NE1    CE2    CZ2     132.000    3.000
 TOX      NE1    CE2    CD2     108.000    3.000
 TOX      CZ2    CE2    CD2     120.000    3.000
 TOX      CE2    CZ2    HZ2     120.000    3.000
 TOX      CE2    CZ2    CH2     120.000    3.000
 TOX      HZ2    CZ2    CH2     120.000    3.000
 TOX      CZ2    CH2    HH2     120.000    3.000
 TOX      CZ2    CH2    CZ3     120.000    3.000
 TOX      HH2    CH2    CZ3     120.000    3.000
 TOX      CH2    CZ3    HZ3     120.000    3.000
 TOX      CH2    CZ3    CE3     120.000    3.000
 TOX      HZ3    CZ3    CE3     120.000    3.000
 TOX      CZ3    CE3    HE3     120.000    3.000
 TOX      CZ3    CE3    CD2     120.000    3.000
 TOX      HE3    CE3    CD2     120.000    3.000
 TOX      CE3    CD2    CG      126.000    3.000
 TOX      CE3    CD2    CE2     120.000    3.000
 TOX      CG     CD2    CE2     108.000    3.000
 TOX      CD2    CG     CB      126.000    3.000
 TOX      CD2    CG     CD1     108.000    3.000
 TOX      CB     CG     CD1     126.000    3.000
 TOX      CG     CB     HB2     109.470    3.000
 TOX      CG     CB     HB3     109.470    3.000
 TOX      CG     CB     CA      109.470    3.000
 TOX      HB2    CB     HB3     107.900    3.000
 TOX      HB2    CB     CA      109.470    3.000
 TOX      HB3    CB     CA      109.470    3.000
 TOX      CB     CA     HA      108.340    3.000
 TOX      CB     CA     N       109.470    3.000
 TOX      CB     CA     C       109.470    3.000
 TOX      HA     CA     N       109.470    3.000
 TOX      HA     CA     C       108.340    3.000
 TOX      N      CA     C       109.470    3.000
 TOX      CA     N      H2      120.000    3.000
 TOX      CA     N      H       120.000    3.000
 TOX      H2     N      H       120.000    3.000
 TOX      CA     C      HC1     109.470    3.000
 TOX      CA     C      HC2     109.470    3.000
 TOX      CA     C      O       109.470    3.000
 TOX      HC1    C      HC2     107.900    3.000
 TOX      HC1    C      O       109.470    3.000
 TOX      HC2    C      O       109.470    3.000
 TOX      C      O      HO      109.470    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
 TOX      var_1    HO2    O2     O1     NE1       97.545   20.000   1
 TOX      var_2    O2     O1     NE1    CE2      -90.029   20.000   1
 TOX      CONST_1  O1     NE1    CD1    CG       180.000    0.000   0
 TOX      CONST_2  O1     NE1    CE2    CZ2        0.000    0.000   0
 TOX      CONST_3  NE1    CE2    CD2    CE3      180.000    0.000   0
 TOX      CONST_4  NE1    CE2    CZ2    CH2      180.000    0.000   0
 TOX      CONST_5  CE2    CZ2    CH2    CZ3        0.000    0.000   0
 TOX      CONST_6  CZ2    CH2    CZ3    CE3        0.000    0.000   0
 TOX      CONST_7  CH2    CZ3    CE3    CD2        0.000    0.000   0
 TOX      CONST_8  CZ3    CE3    CD2    CG       180.000    0.000   0
 TOX      CONST_9  CE3    CD2    CG     CB         0.000    0.000   0
 TOX      CONST_10 CD2    CG     CD1    NE1        0.000    0.000   0
 TOX      var_3    CD2    CG     CB     CA        89.977   20.000   2
 TOX      var_4    CG     CB     CA     C         61.252   20.000   3
 TOX      var_5    CB     CA     N      H        -85.833   20.000   1
 TOX      var_6    CB     CA     C      O        178.570   20.000   3
 TOX      var_7    CA     C      O      HO      -175.120   20.000   1
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
 TOX      chir_01  CA     N      CB     C         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
 TOX      plan-1    N         0.020
 TOX      plan-1    CA        0.020
 TOX      plan-1    H         0.020
 TOX      plan-1    H2        0.020
 TOX      plan-2    CG        0.020
 TOX      plan-2    CB        0.020
 TOX      plan-2    CD1       0.020
 TOX      plan-2    CD2       0.020
 TOX      plan-2    NE1       0.020
 TOX      plan-2    HD1       0.020
 TOX      plan-2    CE2       0.020
 TOX      plan-2    O1        0.020
 TOX      plan-2    CZ2       0.020
 TOX      plan-2    CE3       0.020
 TOX      plan-2    CZ3       0.020
 TOX      plan-2    CH2       0.020
 TOX      plan-2    HE3       0.020
 TOX      plan-2    HZ3       0.020
 TOX      plan-2    HH2       0.020
 TOX      plan-2    HZ2       0.020
# ------------------------------------------------------
