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
TRX      TRX '6-HYDROXYTRYPTOPHAN                 ' peptide            27  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TRX
#
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
 TRX           N      N    NH2       0.000      0.000    0.000    0.000
 TRX           HN1    H    H         0.000     -0.096    0.988    0.177
 TRX           HN2    H    H         0.000      0.847   -0.483    0.258
 TRX           CA     C    CH1       0.000     -1.078   -0.726   -0.625
 TRX           HA     H    H         0.000     -0.736   -1.050   -1.618
 TRX           CB     C    CH2       0.000     -1.431   -1.990    0.193
 TRX           HB2    H    H         0.000     -2.075   -1.670    1.016
 TRX           HB3    H    H         0.000     -0.496   -2.383    0.596
 TRX           CG     C    CR5       0.000     -2.114   -3.042   -0.588
 TRX           CD2    C    CR56      0.000     -1.492   -4.102   -1.305
 TRX           CE3    C    CR16      0.000     -0.155   -4.495   -1.512
 TRX           HE3    H    H         0.000      0.656   -3.932   -1.069
 TRX           CZ3    C    CR16      0.000      0.111   -5.624   -2.296
 TRX           HZ3    H    H         0.000      1.136   -5.932   -2.460
 TRX           CH2    C    CR6       0.000     -0.928   -6.355   -2.869
 TRX           OH2    O    OH1       0.000     -0.640   -7.449   -3.630
 TRX           HH2    H    H         0.000     -0.532   -8.221   -3.058
 TRX           CZ2    C    CR16      0.000     -2.262   -5.983   -2.678
 TRX           HZ2    H    H         0.000     -3.072   -6.549   -3.122
 TRX           CE2    C    CR56      0.000     -2.513   -4.854   -1.892
 TRX           NE1    N    NR15      0.000     -3.706   -4.263   -1.538
 TRX           HNE1   H    H         0.000     -4.646   -4.601   -1.827
 TRX           CD1    C    CR15      0.000     -3.475   -3.167   -0.750
 TRX           HD1    H    H         0.000     -4.229   -2.515   -0.328
 TRX           C      C    C         0.000     -2.299    0.162   -0.816
 TRX           O      O    OC       -0.500     -2.621    1.059   -0.006
 TRX           OXT    O    OC       -0.500     -2.957   -0.067   -1.855
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
 TRX      N      n/a    CA     START
 TRX      HN1    N      .      .
 TRX      HN2    N      .      .
 TRX      CA     N      C      .
 TRX      HA     CA     .      .
 TRX      CB     CA     CG     .
 TRX      HB2    CB     .      .
 TRX      HB3    CB     .      .
 TRX      CG     CB     CD2    .
 TRX      CD2    CG     CE3    .
 TRX      CE3    CD2    CZ3    .
 TRX      HE3    CE3    .      .
 TRX      CZ3    CE3    CH2    .
 TRX      HZ3    CZ3    .      .
 TRX      CH2    CZ3    CZ2    .
 TRX      OH2    CH2    HH2    .
 TRX      HH2    OH2    .      .
 TRX      CZ2    CH2    CE2    .
 TRX      HZ2    CZ2    .      .
 TRX      CE2    CZ2    NE1    .
 TRX      NE1    CE2    CD1    .
 TRX      HNE1   NE1    .      .
 TRX      CD1    NE1    HD1    .
 TRX      HD1    CD1    .      .
 TRX      C      CA     .      END
 TRX      O      C      .      .
 TRX      OXT    C      .      .
 TRX      CG     CD1    .    ADD
 TRX      CD2    CE2    .    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
 TRX      CA     N         single      1.450    0.020
 TRX      C      CA        single      1.500    0.020
 TRX      CB     CA        single      1.524    0.020
 TRX      HA     CA        single      1.099    0.020
 TRX      O      C         deloc       1.250    0.020
 TRX      OXT    C         deloc       1.250    0.020
 TRX      CG     CB        single      1.510    0.020
 TRX      HB2    CB        single      1.092    0.020
 TRX      HB3    CB        single      1.092    0.020
 TRX      CG     CD1       double      1.387    0.020
 TRX      CD2    CG        single      1.490    0.020
 TRX      CD1    NE1       single      1.350    0.020
 TRX      HD1    CD1       single      1.083    0.020
 TRX      CD2    CE2       double      1.490    0.020
 TRX      CE3    CD2       single      1.390    0.020
 TRX      NE1    CE2       single      1.340    0.020
 TRX      CE2    CZ2       single      1.390    0.020
 TRX      CZ3    CE3       double      1.390    0.020
 TRX      HE3    CE3       single      1.083    0.020
 TRX      CZ2    CH2       double      1.390    0.020
 TRX      HZ2    CZ2       single      1.083    0.020
 TRX      CH2    CZ3       single      1.390    0.020
 TRX      HZ3    CZ3       single      1.083    0.020
 TRX      OH2    CH2       single      1.362    0.020
 TRX      HH2    OH2       single      0.967    0.020
 TRX      HN1    N         single      1.010    0.020
 TRX      HN2    N         single      1.010    0.020
 TRX      HNE1   NE1       single      1.040    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
 TRX      HN1    N      HN2     120.000    3.000
 TRX      HN1    N      CA      120.000    3.000
 TRX      HN2    N      CA      120.000    3.000
 TRX      N      CA     HA      109.470    3.000
 TRX      N      CA     CB      109.470    3.000
 TRX      N      CA     C       109.470    3.000
 TRX      HA     CA     CB      108.340    3.000
 TRX      HA     CA     C       108.810    3.000
 TRX      CB     CA     C       109.470    3.000
 TRX      CA     CB     HB2     109.470    3.000
 TRX      CA     CB     HB3     109.470    3.000
 TRX      CA     CB     CG      109.470    3.000
 TRX      HB2    CB     HB3     107.900    3.000
 TRX      HB2    CB     CG      109.470    3.000
 TRX      HB3    CB     CG      109.470    3.000
 TRX      CB     CG     CD2     126.000    3.000
 TRX      CB     CG     CD1     126.000    3.000
 TRX      CD2    CG     CD1     108.000    3.000
 TRX      CG     CD2    CE3     126.000    3.000
 TRX      CG     CD2    CE2     108.000    3.000
 TRX      CE3    CD2    CE2     120.000    3.000
 TRX      CD2    CE3    HE3     120.000    3.000
 TRX      CD2    CE3    CZ3     120.000    3.000
 TRX      HE3    CE3    CZ3     120.000    3.000
 TRX      CE3    CZ3    HZ3     120.000    3.000
 TRX      CE3    CZ3    CH2     120.000    3.000
 TRX      HZ3    CZ3    CH2     120.000    3.000
 TRX      CZ3    CH2    OH2     120.000    3.000
 TRX      CZ3    CH2    CZ2     120.000    3.000
 TRX      OH2    CH2    CZ2     120.000    3.000
 TRX      CH2    OH2    HH2     109.470    3.000
 TRX      CH2    CZ2    HZ2     120.000    3.000
 TRX      CH2    CZ2    CE2     120.000    3.000
 TRX      HZ2    CZ2    CE2     120.000    3.000
 TRX      CZ2    CE2    NE1     132.000    3.000
 TRX      CZ2    CE2    CD2     120.000    3.000
 TRX      NE1    CE2    CD2     108.000    3.000
 TRX      CE2    NE1    HNE1    126.000    3.000
 TRX      CE2    NE1    CD1     108.000    3.000
 TRX      HNE1   NE1    CD1     126.000    3.000
 TRX      NE1    CD1    HD1     126.000    3.000
 TRX      NE1    CD1    CG      108.000    3.000
 TRX      HD1    CD1    CG      126.000    3.000
 TRX      CA     C      O       118.500    3.000
 TRX      CA     C      OXT     118.500    3.000
 TRX      O      C      OXT     123.000    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
 TRX      var_1    HN2    N      CA     C        175.000   20.000   1
 TRX      var_2    N      CA     CB     CG      -157.419   20.000   3
 TRX      var_3    CA     CB     CG     CD2       89.985   20.000   2
 TRX      CONST_1  CB     CG     CD1    NE1      180.000    0.000   0
 TRX      CONST_2  CB     CG     CD2    CE3        0.000    0.000   0
 TRX      CONST_3  CG     CD2    CE2    CZ2      180.000    0.000   0
 TRX      CONST_4  CG     CD2    CE3    CZ3      180.000    0.000   0
 TRX      CONST_5  CD2    CE3    CZ3    CH2        0.000    0.000   0
 TRX      CONST_6  CE3    CZ3    CH2    CZ2        0.000    0.000   0
 TRX      var_4    CZ3    CH2    OH2    HH2       84.949   20.000   1
 TRX      CONST_7  CZ3    CH2    CZ2    CE2        0.000    0.000   0
 TRX      CONST_8  CH2    CZ2    CE2    NE1      180.000    0.000   0
 TRX      CONST_9  CZ2    CE2    NE1    CD1      180.000    0.000   0
 TRX      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
 TRX      chir_01  CA     N      C      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
 TRX      plan-1    N         0.020
 TRX      plan-1    CA        0.020
 TRX      plan-1    HN1       0.020
 TRX      plan-1    HN2       0.020
 TRX      plan-2    C         0.020
 TRX      plan-2    CA        0.020
 TRX      plan-2    O         0.020
 TRX      plan-2    OXT       0.020
 TRX      plan-3    CG        0.020
 TRX      plan-3    CB        0.020
 TRX      plan-3    CD1       0.020
 TRX      plan-3    CD2       0.020
 TRX      plan-3    NE1       0.020
 TRX      plan-3    HD1       0.020
 TRX      plan-3    CE2       0.020
 TRX      plan-3    CE3       0.020
 TRX      plan-3    CZ2       0.020
 TRX      plan-3    CZ3       0.020
 TRX      plan-3    CH2       0.020
 TRX      plan-3    HNE1      0.020
 TRX      plan-3    HE3       0.020
 TRX      plan-3    HZ2       0.020
 TRX      plan-3    HZ3       0.020
 TRX      plan-3    OH2       0.020
# ------------------------------------------------------
