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
DTR      DTR 'D-TRYPTOPHAN                        ' peptide            26  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTR
#
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
 DTR           N      N    NH2       0.000      0.000    0.000    0.000
 DTR           HN1    H    H         0.000      0.956   -0.278    0.162
 DTR           HN2    H    H         0.000     -0.207    0.909   -0.384
 DTR           CA     C    CH1       0.000     -1.074   -0.906    0.319
 DTR           HA     H    H         0.000     -1.665   -1.064   -0.595
 DTR           CB     C    CH2       0.000     -2.011   -0.298    1.390
 DTR           HB2    H    H         0.000     -2.070    0.774    1.192
 DTR           HB3    H    H         0.000     -1.537   -0.463    2.360
 DTR           CG     C    CR5       0.000     -3.369   -0.875    1.400
 DTR           CD2    C    CR56      0.000     -4.493   -0.411    0.658
 DTR           CE2    C    CR56      0.000     -5.565   -1.249    0.971
 DTR           NE1    N    NR15      0.000     -5.102   -2.181    1.872
 DTR           HNE1   H    H         0.000     -5.675   -2.941    2.290
 DTR           CD1    C    CR15      0.000     -3.776   -1.963    2.137
 DTR           HD1    H    H         0.000     -3.156   -2.545    2.808
 DTR           CE3    C    CR16      0.000     -4.698    0.643   -0.254
 DTR           HE3    H    H         0.000     -3.885    1.308   -0.516
 DTR           CZ3    C    CR16      0.000     -5.968    0.821   -0.816
 DTR           HZ3    H    H         0.000     -6.134    1.630   -1.516
 DTR           CH2    C    CR16      0.000     -7.020   -0.031   -0.485
 DTR           HH2    H    H         0.000     -7.993    0.125   -0.933
 DTR           CZ2    C    CR16      0.000     -6.839   -1.082    0.417
 DTR           HZ2    H    H         0.000     -7.655   -1.745    0.677
 DTR           C      C    C         0.000     -0.535   -2.257    0.766
 DTR           O      O    OC       -0.500      0.520   -2.383    1.426
 DTR           OXT    O    OC       -0.500     -1.233   -3.239    0.429
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
 DTR      N      n/a    CA     START
 DTR      HN1    N      .      .
 DTR      HN2    N      .      .
 DTR      CA     N      C      .
 DTR      HA     CA     .      .
 DTR      CB     CA     CG     .
 DTR      HB2    CB     .      .
 DTR      HB3    CB     .      .
 DTR      CG     CB     CD2    .
 DTR      CD2    CG     CE3    .
 DTR      CE2    CD2    NE1    .
 DTR      NE1    CE2    CD1    .
 DTR      HNE1   NE1    .      .
 DTR      CD1    NE1    HD1    .
 DTR      HD1    CD1    .      .
 DTR      CE3    CD2    CZ3    .
 DTR      HE3    CE3    .      .
 DTR      CZ3    CE3    CH2    .
 DTR      HZ3    CZ3    .      .
 DTR      CH2    CZ3    CZ2    .
 DTR      HH2    CH2    .      .
 DTR      CZ2    CH2    HZ2    .
 DTR      HZ2    CZ2    .      .
 DTR      C      CA     .      END
 DTR      O      C      .      .
 DTR      OXT    C      .      .
 DTR      CG     CD1    .    ADD
 DTR      CE2    CZ2    .    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
 DTR      CA     N         single      1.450    0.020
 DTR      CB     CA        single      1.524    0.020
 DTR      C      CA        single      1.500    0.020
 DTR      HA     CA        single      1.099    0.020
 DTR      CG     CB        single      1.510    0.020
 DTR      HB2    CB        single      1.092    0.020
 DTR      HB3    CB        single      1.092    0.020
 DTR      CG     CD1       double      1.387    0.020
 DTR      CD2    CG        single      1.490    0.020
 DTR      CD1    NE1       single      1.350    0.020
 DTR      HD1    CD1       single      1.083    0.020
 DTR      NE1    CE2       single      1.340    0.020
 DTR      CE2    CZ2       double      1.390    0.020
 DTR      CE2    CD2       single      1.490    0.020
 DTR      CZ2    CH2       single      1.390    0.020
 DTR      HZ2    CZ2       single      1.083    0.020
 DTR      CH2    CZ3       double      1.390    0.020
 DTR      HH2    CH2       single      1.083    0.020
 DTR      CZ3    CE3       single      1.390    0.020
 DTR      HZ3    CZ3       single      1.083    0.020
 DTR      CE3    CD2       double      1.390    0.020
 DTR      HE3    CE3       single      1.083    0.020
 DTR      O      C         deloc       1.250    0.020
 DTR      OXT    C         deloc       1.250    0.020
 DTR      HN1    N         single      1.010    0.020
 DTR      HN2    N         single      1.010    0.020
 DTR      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
 DTR      HN1    N      HN2     120.000    3.000
 DTR      HN1    N      CA      120.000    3.000
 DTR      HN2    N      CA      120.000    3.000
 DTR      N      CA     HA      109.470    3.000
 DTR      N      CA     CB      109.470    3.000
 DTR      N      CA     C       109.470    3.000
 DTR      HA     CA     CB      108.340    3.000
 DTR      HA     CA     C       108.810    3.000
 DTR      CB     CA     C       109.470    3.000
 DTR      CA     CB     HB2     109.470    3.000
 DTR      CA     CB     HB3     109.470    3.000
 DTR      CA     CB     CG      109.470    3.000
 DTR      HB2    CB     HB3     107.900    3.000
 DTR      HB2    CB     CG      109.470    3.000
 DTR      HB3    CB     CG      109.470    3.000
 DTR      CB     CG     CD2     126.000    3.000
 DTR      CB     CG     CD1     126.000    3.000
 DTR      CD2    CG     CD1     108.000    3.000
 DTR      CG     CD2    CE2     108.000    3.000
 DTR      CG     CD2    CE3     126.000    3.000
 DTR      CE2    CD2    CE3     120.000    3.000
 DTR      CD2    CE2    NE1     108.000    3.000
 DTR      CD2    CE2    CZ2     120.000    3.000
 DTR      NE1    CE2    CZ2     132.000    3.000
 DTR      CE2    NE1    HNE1    126.000    3.000
 DTR      CE2    NE1    CD1     108.000    3.000
 DTR      HNE1   NE1    CD1     126.000    3.000
 DTR      NE1    CD1    HD1     126.000    3.000
 DTR      NE1    CD1    CG      108.000    3.000
 DTR      HD1    CD1    CG      126.000    3.000
 DTR      CD2    CE3    HE3     120.000    3.000
 DTR      CD2    CE3    CZ3     120.000    3.000
 DTR      HE3    CE3    CZ3     120.000    3.000
 DTR      CE3    CZ3    HZ3     120.000    3.000
 DTR      CE3    CZ3    CH2     120.000    3.000
 DTR      HZ3    CZ3    CH2     120.000    3.000
 DTR      CZ3    CH2    HH2     120.000    3.000
 DTR      CZ3    CH2    CZ2     120.000    3.000
 DTR      HH2    CH2    CZ2     120.000    3.000
 DTR      CH2    CZ2    HZ2     120.000    3.000
 DTR      CH2    CZ2    CE2     120.000    3.000
 DTR      HZ2    CZ2    CE2     120.000    3.000
 DTR      CA     C      O       118.500    3.000
 DTR      CA     C      OXT     118.500    3.000
 DTR      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
 DTR      var_1    HN2    N      CA     C        175.000   20.000   1
 DTR      var_2    N      CA     CB     CG       157.459   20.000   3
 DTR      var_3    CA     CB     CG     CD2      -90.048   20.000   2
 DTR      CONST_1  CB     CG     CD1    NE1      180.000    0.000   0
 DTR      CONST_2  CB     CG     CD2    CE3        0.000    0.000   0
 DTR      CONST_3  CG     CD2    CE2    NE1        0.000    0.000   0
 DTR      CONST_4  CD2    CE2    CZ2    CH2        0.000    0.000   0
 DTR      CONST_5  CD2    CE2    NE1    CD1        0.000    0.000   0
 DTR      CONST_6  CE2    NE1    CD1    CG         0.000    0.000   0
 DTR      CONST_7  CG     CD2    CE3    CZ3      180.000    0.000   0
 DTR      CONST_8  CD2    CE3    CZ3    CH2        0.000    0.000   0
 DTR      CONST_9  CE3    CZ3    CH2    CZ2        0.000    0.000   0
 DTR      CONST_10 CZ3    CH2    CZ2    CE2        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
 DTR      chir_01  CA     N      CB     C         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
 DTR      plan-1    N         0.020
 DTR      plan-1    CA        0.020
 DTR      plan-1    HN1       0.020
 DTR      plan-1    HN2       0.020
 DTR      plan-2    CG        0.020
 DTR      plan-2    CB        0.020
 DTR      plan-2    CD1       0.020
 DTR      plan-2    CD2       0.020
 DTR      plan-2    NE1       0.020
 DTR      plan-2    HD1       0.020
 DTR      plan-2    CE2       0.020
 DTR      plan-2    HNE1      0.020
 DTR      plan-2    CZ2       0.020
 DTR      plan-2    CH2       0.020
 DTR      plan-2    CZ3       0.020
 DTR      plan-2    CE3       0.020
 DTR      plan-2    HZ2       0.020
 DTR      plan-2    HH2       0.020
 DTR      plan-2    HZ3       0.020
 DTR      plan-2    HE3       0.020
 DTR      plan-3    C         0.020
 DTR      plan-3    CA        0.020
 DTR      plan-3    O         0.020
 DTR      plan-3    OXT       0.020
# ------------------------------------------------------
