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
DTE      DTE '7-CL-D-TRYPTOPHAN                   ' non-polymer        26  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTE
#
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
 DTE           CL     CL   CL        0.000      0.000    0.000    0.000
 DTE           CZ2    C    CR6       0.000     -1.461   -0.127   -0.920
 DTE           CH2    C    CR16      0.000     -1.894    0.896   -1.770
 DTE           HH2    H    H         0.000     -1.313    1.805   -1.867
 DTE           CZ3    C    CR16      0.000     -3.080    0.739   -2.493
 DTE           HZ3    H    H         0.000     -3.419    1.530   -3.150
 DTE           CE3    C    CR16      0.000     -3.831   -0.434   -2.370
 DTE           HE3    H    H         0.000     -4.748   -0.556   -2.933
 DTE           CD2    C    CR56      0.000     -3.390   -1.447   -1.515
 DTE           CE2    C    CR56      0.000     -2.209   -1.291   -0.797
 DTE           NE1    N    NR15      0.000     -2.013   -2.390   -0.075
 DTE           HE1    H    H         0.000     -1.208   -2.565    0.559
 DTE           CD1    C    CR15      0.000     -3.024   -3.229   -0.302
 DTE           HD1    H    H         0.000     -3.130   -4.207    0.152
 DTE           CG     C    CR5       0.000     -3.883   -2.695   -1.166
 DTE           CB     C    CH2       0.000     -5.162   -3.364   -1.695
 DTE           HBC1   H    H         0.000     -4.887   -4.383   -1.977
 DTE           HBC2   H    H         0.000     -5.457   -2.809   -2.588
 DTE           CA     C    CH1       0.000     -6.338   -3.405   -0.700
 DTE           HA     H    H         0.000     -7.178   -3.912   -1.194
 DTE           N      N    NH2       0.000     -6.003   -4.166    0.515
 DTE           HN2    H    H         0.000     -6.736   -4.584    1.078
 DTE           HN1    H    H         0.000     -5.036   -4.280    0.800
 DTE           C      C    C         0.000     -6.789   -1.986   -0.350
 DTE           OXT    O    OC       -0.500     -7.154   -1.192   -1.245
 DTE           O      O    OC       -0.500     -6.809   -1.612    0.844
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
 DTE      CL     n/a    CZ2    START
 DTE      CZ2    CL     CE2    .
 DTE      CH2    CZ2    CZ3    .
 DTE      HH2    CH2    .      .
 DTE      CZ3    CH2    CE3    .
 DTE      HZ3    CZ3    .      .
 DTE      CE3    CZ3    CD2    .
 DTE      HE3    CE3    .      .
 DTE      CD2    CE3    .      .
 DTE      CE2    CZ2    NE1    .
 DTE      NE1    CE2    CD1    .
 DTE      HE1    NE1    .      .
 DTE      CD1    NE1    CG     .
 DTE      HD1    CD1    .      .
 DTE      CG     CD1    CB     .
 DTE      CB     CG     CA     .
 DTE      HBC1   CB     .      .
 DTE      HBC2   CB     .      .
 DTE      CA     CB     C      .
 DTE      HA     CA     .      .
 DTE      N      CA     HN1    .
 DTE      HN2    N      .      .
 DTE      HN1    N      .      .
 DTE      C      CA     O      .
 DTE      OXT    C      .      .
 DTE      O      C      .      END
 DTE      CG     CD2    .    ADD
 DTE      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
 DTE      N      CA        single      1.450    0.020
 DTE      C      CA        single      1.500    0.020
 DTE      CA     CB        single      1.524    0.020
 DTE      OXT    C         deloc       1.250    0.020
 DTE      O      C         deloc       1.250    0.020
 DTE      CB     CG        single      1.510    0.020
 DTE      CG     CD2       single      1.490    0.020
 DTE      CG     CD1       double      1.387    0.020
 DTE      CD2    CE2       single      1.490    0.020
 DTE      CD2    CE3       double      1.390    0.020
 DTE      CD1    NE1       single      1.350    0.020
 DTE      NE1    CE2       single      1.340    0.020
 DTE      CE2    CZ2       double      1.490    0.020
 DTE      CH2    CZ2       single      1.390    0.020
 DTE      CZ2    CL        single      1.795    0.020
 DTE      CZ3    CH2       double      1.390    0.020
 DTE      CE3    CZ3       single      1.390    0.020
 DTE      HN1    N         single      1.010    0.020
 DTE      HN2    N         single      1.010    0.020
 DTE      HA     CA        single      1.099    0.020
 DTE      HBC1   CB        single      1.092    0.020
 DTE      HBC2   CB        single      1.092    0.020
 DTE      HD1    CD1       single      1.083    0.020
 DTE      HE3    CE3       single      1.083    0.020
 DTE      HE1    NE1       single      1.040    0.020
 DTE      HH2    CH2       single      1.083    0.020
 DTE      HZ3    CZ3       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
 DTE      CL     CZ2    CH2     120.000    3.000
 DTE      CL     CZ2    CE2     120.000    3.000
 DTE      CH2    CZ2    CE2     120.000    3.000
 DTE      CZ2    CH2    HH2     120.000    3.000
 DTE      CZ2    CH2    CZ3     120.000    3.000
 DTE      HH2    CH2    CZ3     120.000    3.000
 DTE      CH2    CZ3    HZ3     120.000    3.000
 DTE      CH2    CZ3    CE3     120.000    3.000
 DTE      HZ3    CZ3    CE3     120.000    3.000
 DTE      CZ3    CE3    HE3     120.000    3.000
 DTE      CZ3    CE3    CD2     120.000    3.000
 DTE      HE3    CE3    CD2     120.000    3.000
 DTE      CE3    CD2    CG      126.000    3.000
 DTE      CE3    CD2    CE2     120.000    3.000
 DTE      CG     CD2    CE2     108.000    3.000
 DTE      CZ2    CE2    NE1     132.000    3.000
 DTE      CZ2    CE2    CD2     120.000    3.000
 DTE      NE1    CE2    CD2     108.000    3.000
 DTE      CE2    NE1    HE1     126.000    3.000
 DTE      CE2    NE1    CD1     108.000    3.000
 DTE      HE1    NE1    CD1     126.000    3.000
 DTE      NE1    CD1    HD1     126.000    3.000
 DTE      NE1    CD1    CG      108.000    3.000
 DTE      HD1    CD1    CG      126.000    3.000
 DTE      CD1    CG     CB      126.000    3.000
 DTE      CD1    CG     CD2     108.000    3.000
 DTE      CB     CG     CD2     126.000    3.000
 DTE      CG     CB     HBC1    109.470    3.000
 DTE      CG     CB     HBC2    109.470    3.000
 DTE      CG     CB     CA      109.470    3.000
 DTE      HBC1   CB     HBC2    107.900    3.000
 DTE      HBC1   CB     CA      109.470    3.000
 DTE      HBC2   CB     CA      109.470    3.000
 DTE      CB     CA     HA      108.340    3.000
 DTE      CB     CA     N       109.470    3.000
 DTE      CB     CA     C       109.470    3.000
 DTE      HA     CA     N       109.470    3.000
 DTE      HA     CA     C       108.810    3.000
 DTE      N      CA     C       109.470    3.000
 DTE      CA     N      HN2     120.000    3.000
 DTE      CA     N      HN1     120.000    3.000
 DTE      HN2    N      HN1     120.000    3.000
 DTE      CA     C      OXT     118.500    3.000
 DTE      CA     C      O       118.500    3.000
 DTE      OXT    C      O       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
 DTE      CONST_1  CL     CZ2    CH2    CZ3      180.000    0.000   0
 DTE      CONST_2  CZ2    CH2    CZ3    CE3        0.000    0.000   0
 DTE      CONST_3  CH2    CZ3    CE3    CD2        0.000    0.000   0
 DTE      CONST_4  CZ3    CE3    CD2    CG       180.000    0.000   0
 DTE      CONST_5  CE3    CD2    CE2    CZ2        0.000    0.000   0
 DTE      CONST_6  CL     CZ2    CE2    NE1        0.000    0.000   0
 DTE      CONST_7  CZ2    CE2    NE1    CD1      180.000    0.000   0
 DTE      CONST_8  CE2    NE1    CD1    CG         0.000    0.000   0
 DTE      CONST_9  NE1    CD1    CG     CB       180.000    0.000   0
 DTE      CONST_10 CD1    CG     CD2    CE3      180.000    0.000   0
 DTE      var_1    CD1    CG     CB     CA        75.371   20.000   2
 DTE      var_2    CG     CB     CA     C         63.008   20.000   3
 DTE      var_3    CB     CA     N      HN1       23.809   20.000   1
 DTE      var_4    CB     CA     C      O       -123.351   20.000   3
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
 DTE      chir_01  CA     N      C      CB        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
 DTE      plan-1    N         0.020
 DTE      plan-1    CA        0.020
 DTE      plan-1    HN1       0.020
 DTE      plan-1    HN2       0.020
 DTE      plan-2    C         0.020
 DTE      plan-2    CA        0.020
 DTE      plan-2    OXT       0.020
 DTE      plan-2    O         0.020
 DTE      plan-3    CG        0.020
 DTE      plan-3    CB        0.020
 DTE      plan-3    CD2       0.020
 DTE      plan-3    CD1       0.020
 DTE      plan-3    NE1       0.020
 DTE      plan-3    CE2       0.020
 DTE      plan-3    CE3       0.020
 DTE      plan-3    CZ2       0.020
 DTE      plan-3    CH2       0.020
 DTE      plan-3    CZ3       0.020
 DTE      plan-3    HD1       0.020
 DTE      plan-3    HE1       0.020
 DTE      plan-3    CL        0.020
 DTE      plan-3    HH2       0.020
 DTE      plan-3    HZ3       0.020
 DTE      plan-3    HE3       0.020
# ------------------------------------------------------
