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
TPL      TPL 'TRYPTOPHANOL                        ' non-polymer        28  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPL
#
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
 TPL           OXT    O    OH1       0.000      0.000    0.000    0.000
 TPL           HXT    H    H         0.000      0.792   -0.450    0.323
 TPL           C      C    CH2       0.000     -1.008   -0.967   -0.299
 TPL           HC1    H    H         0.000     -1.250   -1.531    0.604
 TPL           HC2    H    H         0.000     -0.638   -1.651   -1.066
 TPL           CA     C    CH1       0.000     -2.262   -0.257   -0.810
 TPL           HA     H    H         0.000     -2.632    0.432   -0.037
 TPL           N      N    NH2       0.000     -1.935    0.501   -2.024
 TPL           H2     H    H         0.000     -0.975    0.572   -2.340
 TPL           H      H    H         0.000     -2.668    0.959   -2.554
 TPL           CB1    C    CH2       0.000     -3.341   -1.291   -1.130
 TPL           HB1    H    H         0.000     -3.583   -1.855   -0.226
 TPL           HB2    H    H         0.000     -2.972   -1.976   -1.896
 TPL           CG     C    CR5       0.000     -4.577   -0.591   -1.633
 TPL           CD2    C    CR56      0.000     -5.698   -0.112   -0.823
 TPL           CE2    C    CR56      0.000     -6.607    0.472   -1.722
 TPL           NE1    N    NR15      0.000     -6.070    0.341   -2.983
 TPL           HE1    H    H         0.000     -6.518    0.676   -3.861
 TPL           CD1    C    CR15      0.000     -4.860   -0.294   -2.910
 TPL           HD1    H    H         0.000     -4.226   -0.523   -3.758
 TPL           CZ2    C    CR16      0.000     -7.787    1.026   -1.236
 TPL           HZ2    H    H         0.000     -8.498    1.474   -1.918
 TPL           CH2    C    CR16      0.000     -8.047    1.002    0.116
 TPL           HH2    H    H         0.000     -8.965    1.435    0.493
 TPL           CZ3    C    CR16      0.000     -7.144    0.430    1.000
 TPL           HZ3    H    H         0.000     -7.365    0.418    2.060
 TPL           CE3    C    CR16      0.000     -5.979   -0.120    0.545
 TPL           HE3    H    H         0.000     -5.276   -0.559    1.242
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
 TPL      OXT    n/a    C      START
 TPL      HXT    OXT    .      .
 TPL      C      OXT    CA     .
 TPL      HC1    C      .      .
 TPL      HC2    C      .      .
 TPL      CA     C      CB1    .
 TPL      HA     CA     .      .
 TPL      N      CA     H      .
 TPL      H2     N      .      .
 TPL      H      N      .      .
 TPL      CB1    CA     CG     .
 TPL      HB1    CB1    .      .
 TPL      HB2    CB1    .      .
 TPL      CG     CB1    CD2    .
 TPL      CD2    CG     CE2    .
 TPL      CE2    CD2    CZ2    .
 TPL      NE1    CE2    CD1    .
 TPL      HE1    NE1    .      .
 TPL      CD1    NE1    HD1    .
 TPL      HD1    CD1    .      .
 TPL      CZ2    CE2    CH2    .
 TPL      HZ2    CZ2    .      .
 TPL      CH2    CZ2    CZ3    .
 TPL      HH2    CH2    .      .
 TPL      CZ3    CH2    CE3    .
 TPL      HZ3    CZ3    .      .
 TPL      CE3    CZ3    HE3    .
 TPL      HE3    CE3    .      END
 TPL      CG     CD1    .    ADD
 TPL      CD2    CE3    .    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
 TPL      N      CA        single      1.450    0.020
 TPL      H      N         single      1.010    0.020
 TPL      H2     N         single      1.010    0.020
 TPL      CB1    CA        single      1.524    0.020
 TPL      CA     C         single      1.524    0.020
 TPL      HA     CA        single      1.099    0.020
 TPL      CG     CB1       single      1.510    0.020
 TPL      HB1    CB1       single      1.092    0.020
 TPL      HB2    CB1       single      1.092    0.020
 TPL      CG     CD1       double      1.387    0.020
 TPL      CD2    CG        single      1.490    0.020
 TPL      CD1    NE1       single      1.350    0.020
 TPL      HD1    CD1       single      1.083    0.020
 TPL      CD2    CE3       single      1.390    0.020
 TPL      CE2    CD2       double      1.490    0.020
 TPL      CE3    CZ3       double      1.390    0.020
 TPL      HE3    CE3       single      1.083    0.020
 TPL      NE1    CE2       single      1.340    0.020
 TPL      CZ2    CE2       single      1.390    0.020
 TPL      HE1    NE1       single      1.040    0.020
 TPL      CZ3    CH2       single      1.390    0.020
 TPL      HZ3    CZ3       single      1.083    0.020
 TPL      CH2    CZ2       double      1.390    0.020
 TPL      HZ2    CZ2       single      1.083    0.020
 TPL      HH2    CH2       single      1.083    0.020
 TPL      C      OXT       single      1.432    0.020
 TPL      HC1    C         single      1.092    0.020
 TPL      HC2    C         single      1.092    0.020
 TPL      HXT    OXT       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
 TPL      HXT    OXT    C       109.470    3.000
 TPL      OXT    C      HC1     109.470    3.000
 TPL      OXT    C      HC2     109.470    3.000
 TPL      OXT    C      CA      109.470    3.000
 TPL      HC1    C      HC2     107.900    3.000
 TPL      HC1    C      CA      109.470    3.000
 TPL      HC2    C      CA      109.470    3.000
 TPL      C      CA     HA      108.340    3.000
 TPL      C      CA     N       109.470    3.000
 TPL      C      CA     CB1     109.470    3.000
 TPL      HA     CA     N       109.470    3.000
 TPL      HA     CA     CB1     108.340    3.000
 TPL      N      CA     CB1     109.470    3.000
 TPL      CA     N      H2      120.000    3.000
 TPL      CA     N      H       120.000    3.000
 TPL      H2     N      H       120.000    3.000
 TPL      CA     CB1    HB1     109.470    3.000
 TPL      CA     CB1    HB2     109.470    3.000
 TPL      CA     CB1    CG      109.470    3.000
 TPL      HB1    CB1    HB2     107.900    3.000
 TPL      HB1    CB1    CG      109.470    3.000
 TPL      HB2    CB1    CG      109.470    3.000
 TPL      CB1    CG     CD2     126.000    3.000
 TPL      CB1    CG     CD1     126.000    3.000
 TPL      CD2    CG     CD1     108.000    3.000
 TPL      CG     CD2    CE2     108.000    3.000
 TPL      CG     CD2    CE3     126.000    3.000
 TPL      CE2    CD2    CE3     120.000    3.000
 TPL      CD2    CE2    NE1     108.000    3.000
 TPL      CD2    CE2    CZ2     120.000    3.000
 TPL      NE1    CE2    CZ2     132.000    3.000
 TPL      CE2    NE1    HE1     126.000    3.000
 TPL      CE2    NE1    CD1     108.000    3.000
 TPL      HE1    NE1    CD1     126.000    3.000
 TPL      NE1    CD1    HD1     126.000    3.000
 TPL      NE1    CD1    CG      108.000    3.000
 TPL      HD1    CD1    CG      126.000    3.000
 TPL      CE2    CZ2    HZ2     120.000    3.000
 TPL      CE2    CZ2    CH2     120.000    3.000
 TPL      HZ2    CZ2    CH2     120.000    3.000
 TPL      CZ2    CH2    HH2     120.000    3.000
 TPL      CZ2    CH2    CZ3     120.000    3.000
 TPL      HH2    CH2    CZ3     120.000    3.000
 TPL      CH2    CZ3    HZ3     120.000    3.000
 TPL      CH2    CZ3    CE3     120.000    3.000
 TPL      HZ3    CZ3    CE3     120.000    3.000
 TPL      CZ3    CE3    HE3     120.000    3.000
 TPL      CZ3    CE3    CD2     120.000    3.000
 TPL      HE3    CE3    CD2     120.000    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
 TPL      var_1    HXT    OXT    C      CA       179.966   20.000   1
 TPL      var_2    OXT    C      CA     CB1     -179.962   20.000   3
 TPL      var_3    C      CA     N      H        173.765   20.000   1
 TPL      var_4    C      CA     CB1    CG      -179.982   20.000   3
 TPL      var_5    CA     CB1    CG     CD2      -90.317   20.000   2
 TPL      CONST_1  CB1    CG     CD1    NE1      180.000    0.000   0
 TPL      CONST_2  CB1    CG     CD2    CE2      180.000    0.000   0
 TPL      CONST_3  CG     CD2    CE3    CZ3      180.000    0.000   0
 TPL      CONST_4  CG     CD2    CE2    CZ2      180.000    0.000   0
 TPL      CONST_5  CD2    CE2    NE1    CD1        0.000    0.000   0
 TPL      CONST_6  CE2    NE1    CD1    CG         0.000    0.000   0
 TPL      CONST_7  CD2    CE2    CZ2    CH2        0.000    0.000   0
 TPL      CONST_8  CE2    CZ2    CH2    CZ3        0.000    0.000   0
 TPL      CONST_9  CZ2    CH2    CZ3    CE3        0.000    0.000   0
 TPL      CONST_10 CH2    CZ3    CE3    CD2        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
 TPL      chir_01  CA     N      CB1    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
 TPL      plan-1    N         0.020
 TPL      plan-1    CA        0.020
 TPL      plan-1    H         0.020
 TPL      plan-1    H2        0.020
 TPL      plan-2    CG        0.020
 TPL      plan-2    CB1       0.020
 TPL      plan-2    CD1       0.020
 TPL      plan-2    CD2       0.020
 TPL      plan-2    NE1       0.020
 TPL      plan-2    HD1       0.020
 TPL      plan-2    CE3       0.020
 TPL      plan-2    CE2       0.020
 TPL      plan-2    CZ3       0.020
 TPL      plan-2    CZ2       0.020
 TPL      plan-2    CH2       0.020
 TPL      plan-2    HE3       0.020
 TPL      plan-2    HE1       0.020
 TPL      plan-2    HZ3       0.020
 TPL      plan-2    HZ2       0.020
 TPL      plan-2    HH2       0.020
# ------------------------------------------------------
