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
TRN      TRN 'NZ2-TRYPTOPHAN                      ' peptide            25  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TRN
#
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
 TRN           N      N    NH2       0.000      0.000    0.000    0.000
 TRN           HN1    H    H         0.000      0.925   -0.071    0.406
 TRN           HN2    H    H         0.000     -0.098    0.292   -0.965
 TRN           CA     C    CH1       0.000     -1.187   -0.317    0.802
 TRN           HA     H    H         0.000     -1.792    0.591    0.936
 TRN           CB     C    CH2       0.000     -2.020   -1.381    0.086
 TRN           HB2    H    H         0.000     -2.903   -1.616    0.684
 TRN           HB3    H    H         0.000     -1.420   -2.284   -0.045
 TRN           CG     C    CR5       0.000     -2.447   -0.862   -1.261
 TRN           CD2    C    CR56      0.000     -3.677   -0.125   -1.561
 TRN           CE3    C    CR16      0.000     -4.759    0.320   -0.798
 TRN           HE3    H    H         0.000     -4.806    0.128    0.267
 TRN           CZ3    C    CR16      0.000     -5.767    1.012   -1.443
 TRN           HZ3    H    H         0.000     -6.625    1.369   -0.887
 TRN           CH2    C    CR16      0.000     -5.670    1.244   -2.806
 TRN           HH2    H    H         0.000     -6.462    1.786   -3.308
 TRN           NZ2    N    NRD6      0.000     -4.640    0.820   -3.505
 TRN           CE2    C    CR56      0.000     -3.643    0.151   -2.941
 TRN           NE1    N    NR15      0.000     -2.478   -0.390   -3.430
 TRN           HNE1   H    H         0.000     -2.173   -0.349   -4.423
 TRN           CD1    C    CR15      0.000     -1.778   -0.989   -2.417
 TRN           HD1    H    H         0.000     -0.826   -1.492   -2.532
 TRN           C      C    C         0.000     -0.759   -0.837    2.150
 TRN           O      O    OC       -0.500      0.321   -1.457    2.267
 TRN           OXT    O    OC       -0.500     -1.482   -0.647    3.153
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
 TRN      N      n/a    CA     START
 TRN      HN1    N      .      .
 TRN      HN2    N      .      .
 TRN      CA     N      C      .
 TRN      HA     CA     .      .
 TRN      CB     CA     CG     .
 TRN      HB2    CB     .      .
 TRN      HB3    CB     .      .
 TRN      CG     CB     CD2    .
 TRN      CD2    CG     CE3    .
 TRN      CE3    CD2    CZ3    .
 TRN      HE3    CE3    .      .
 TRN      CZ3    CE3    CH2    .
 TRN      HZ3    CZ3    .      .
 TRN      CH2    CZ3    NZ2    .
 TRN      HH2    CH2    .      .
 TRN      NZ2    CH2    CE2    .
 TRN      CE2    NZ2    NE1    .
 TRN      NE1    CE2    CD1    .
 TRN      HNE1   NE1    .      .
 TRN      CD1    NE1    HD1    .
 TRN      HD1    CD1    .      .
 TRN      C      CA     .      END
 TRN      O      C      .      .
 TRN      OXT    C      .      .
 TRN      CG     CD1    .    ADD
 TRN      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
 TRN      CA     N         single      1.450    0.020
 TRN      CB     CA        single      1.524    0.020
 TRN      C      CA        single      1.500    0.020
 TRN      HA     CA        single      1.099    0.020
 TRN      CG     CB        single      1.510    0.020
 TRN      HB2    CB        single      1.092    0.020
 TRN      HB3    CB        single      1.092    0.020
 TRN      CG     CD1       double      1.387    0.020
 TRN      CD2    CG        single      1.490    0.020
 TRN      CD1    NE1       single      1.350    0.020
 TRN      HD1    CD1       single      1.083    0.020
 TRN      CD2    CE2       single      1.490    0.020
 TRN      CE3    CD2       double      1.390    0.020
 TRN      NE1    CE2       single      1.340    0.020
 TRN      CE2    NZ2       double      1.355    0.020
 TRN      CZ3    CE3       single      1.390    0.020
 TRN      HE3    CE3       single      1.083    0.020
 TRN      NZ2    CH2       single      1.337    0.020
 TRN      CH2    CZ3       double      1.390    0.020
 TRN      HH2    CH2       single      1.083    0.020
 TRN      HZ3    CZ3       single      1.083    0.020
 TRN      O      C         deloc       1.250    0.020
 TRN      OXT    C         deloc       1.250    0.020
 TRN      HN1    N         single      1.010    0.020
 TRN      HN2    N         single      1.010    0.020
 TRN      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
 TRN      HN1    N      HN2     120.000    3.000
 TRN      HN1    N      CA      120.000    3.000
 TRN      HN2    N      CA      120.000    3.000
 TRN      N      CA     HA      109.470    3.000
 TRN      N      CA     CB      109.470    3.000
 TRN      N      CA     C       109.470    3.000
 TRN      HA     CA     CB      108.340    3.000
 TRN      HA     CA     C       108.810    3.000
 TRN      CB     CA     C       109.470    3.000
 TRN      CA     CB     HB2     109.470    3.000
 TRN      CA     CB     HB3     109.470    3.000
 TRN      CA     CB     CG      109.470    3.000
 TRN      HB2    CB     HB3     107.900    3.000
 TRN      HB2    CB     CG      109.470    3.000
 TRN      HB3    CB     CG      109.470    3.000
 TRN      CB     CG     CD2     126.000    3.000
 TRN      CB     CG     CD1     126.000    3.000
 TRN      CD2    CG     CD1     108.000    3.000
 TRN      CG     CD2    CE3     126.000    3.000
 TRN      CG     CD2    CE2     108.000    3.000
 TRN      CE3    CD2    CE2     120.000    3.000
 TRN      CD2    CE3    HE3     120.000    3.000
 TRN      CD2    CE3    CZ3     120.000    3.000
 TRN      HE3    CE3    CZ3     120.000    3.000
 TRN      CE3    CZ3    HZ3     120.000    3.000
 TRN      CE3    CZ3    CH2     120.000    3.000
 TRN      HZ3    CZ3    CH2     120.000    3.000
 TRN      CZ3    CH2    HH2     120.000    3.000
 TRN      CZ3    CH2    NZ2     120.000    3.000
 TRN      HH2    CH2    NZ2     120.000    3.000
 TRN      CH2    NZ2    CE2     120.000    3.000
 TRN      NZ2    CE2    NE1     132.000    3.000
 TRN      NZ2    CE2    CD2     120.000    3.000
 TRN      NE1    CE2    CD2     108.000    3.000
 TRN      CE2    NE1    HNE1    126.000    3.000
 TRN      CE2    NE1    CD1     108.000    3.000
 TRN      HNE1   NE1    CD1     126.000    3.000
 TRN      NE1    CD1    HD1     126.000    3.000
 TRN      NE1    CD1    CG      108.000    3.000
 TRN      HD1    CD1    CG      126.000    3.000
 TRN      CA     C      O       118.500    3.000
 TRN      CA     C      OXT     118.500    3.000
 TRN      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
 TRN      var_1    HN2    N      CA     C        175.000   20.000   1
 TRN      var_2    N      CA     CB     CG       -59.933   20.000   3
 TRN      var_3    CA     CB     CG     CD2      -90.347   20.000   2
 TRN      CONST_1  CB     CG     CD1    NE1      180.000    0.000   0
 TRN      CONST_2  CB     CG     CD2    CE3        0.000    0.000   0
 TRN      CONST_3  CG     CD2    CE2    NZ2      180.000    0.000   0
 TRN      CONST_4  CG     CD2    CE3    CZ3      180.000    0.000   0
 TRN      CONST_5  CD2    CE3    CZ3    CH2        0.000    0.000   0
 TRN      CONST_6  CE3    CZ3    CH2    NZ2        0.000    0.000   0
 TRN      CONST_7  CZ3    CH2    NZ2    CE2        0.000    0.000   0
 TRN      CONST_8  CH2    NZ2    CE2    NE1      180.000    0.000   0
 TRN      CONST_9  NZ2    CE2    NE1    CD1      180.000    0.000   0
 TRN      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
 TRN      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
 TRN      plan-1    N         0.020
 TRN      plan-1    CA        0.020
 TRN      plan-1    HN1       0.020
 TRN      plan-1    HN2       0.020
 TRN      plan-2    CG        0.020
 TRN      plan-2    CB        0.020
 TRN      plan-2    CD1       0.020
 TRN      plan-2    CD2       0.020
 TRN      plan-2    NE1       0.020
 TRN      plan-2    HD1       0.020
 TRN      plan-2    CE2       0.020
 TRN      plan-2    CE3       0.020
 TRN      plan-2    NZ2       0.020
 TRN      plan-2    CH2       0.020
 TRN      plan-2    CZ3       0.020
 TRN      plan-2    HNE1      0.020
 TRN      plan-2    HE3       0.020
 TRN      plan-2    HH2       0.020
 TRN      plan-2    HZ3       0.020
 TRN      plan-3    C         0.020
 TRN      plan-3    CA        0.020
 TRN      plan-3    O         0.020
 TRN      plan-3    OXT       0.020
# ------------------------------------------------------
