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
TRF      TRF 'N1-FORMYL-TRYPTOPHAN                ' peptide            28  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TRF
#
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
 TRF           N      N    NH2       0.000      0.000    0.000    0.000
 TRF           HN1    H    H         0.000      0.988   -0.088    0.206
 TRF           HN2    H    H         0.000     -0.290    0.357   -0.903
 TRF           CA     C    CH1       0.000     -1.003   -0.386    1.001
 TRF           HA     H    H         0.000     -1.567    0.502    1.317
 TRF           CB     C    CH2       0.000     -1.962   -1.410    0.393
 TRF           HB2    H    H         0.000     -2.706   -1.698    1.138
 TRF           HB3    H    H         0.000     -1.400   -2.293    0.081
 TRF           CG     C    CR5       0.000     -2.653   -0.805   -0.802
 TRF           CD2    C    CR56      0.000     -3.918   -0.065   -0.793
 TRF           CE2    C    CR56      0.000     -4.164    0.306   -2.126
 TRF           NE1    N    NR5       0.000     -3.117   -0.186   -2.885
 TRF           C1     C    C1        0.000     -2.990   -0.041   -4.218
 TRF           HC1    H    H         0.000     -3.741    0.493   -4.776
 TRF           O1     O    O         0.000     -2.030   -0.511   -4.791
 TRF           CD1    C    CR15      0.000     -2.226   -0.846   -2.071
 TRF           HD1    H    H         0.000     -1.315   -1.327   -2.406
 TRF           CE3    C    CR16      0.000     -4.815    0.305    0.209
 TRF           HE3    H    H         0.000     -4.625    0.029    1.239
 TRF           CZ3    C    CR16      0.000     -5.944    1.023   -0.117
 TRF           HZ3    H    H         0.000     -6.645    1.307    0.658
 TRF           CH2    C    CR16      0.000     -6.188    1.385   -1.434
 TRF           HH2    H    H         0.000     -7.078    1.951   -1.678
 TRF           CZ2    C    CR16      0.000     -5.307    1.032   -2.434
 TRF           HZ2    H    H         0.000     -5.507    1.319   -3.459
 TRF           C      C    C         0.000     -0.312   -0.993    2.195
 TRF           O      O    OC       -0.500      0.769   -1.606    2.049
 TRF           OXT    O    OC       -0.500     -0.819   -0.882    3.333
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
 TRF      N      n/a    CA     START
 TRF      HN1    N      .      .
 TRF      HN2    N      .      .
 TRF      CA     N      C      .
 TRF      HA     CA     .      .
 TRF      CB     CA     CG     .
 TRF      HB2    CB     .      .
 TRF      HB3    CB     .      .
 TRF      CG     CB     CD2    .
 TRF      CD2    CG     CE3    .
 TRF      CE2    CD2    NE1    .
 TRF      NE1    CE2    CD1    .
 TRF      C1     NE1    O1     .
 TRF      HC1    C1     .      .
 TRF      O1     C1     .      .
 TRF      CD1    NE1    HD1    .
 TRF      HD1    CD1    .      .
 TRF      CE3    CD2    CZ3    .
 TRF      HE3    CE3    .      .
 TRF      CZ3    CE3    CH2    .
 TRF      HZ3    CZ3    .      .
 TRF      CH2    CZ3    CZ2    .
 TRF      HH2    CH2    .      .
 TRF      CZ2    CH2    HZ2    .
 TRF      HZ2    CZ2    .      .
 TRF      C      CA     .      END
 TRF      O      C      .      .
 TRF      OXT    C      .      .
 TRF      CG     CD1    .    ADD
 TRF      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
 TRF      CA     N         single      1.450    0.020
 TRF      CB     CA        single      1.524    0.020
 TRF      C      CA        single      1.500    0.020
 TRF      HA     CA        single      1.099    0.020
 TRF      CG     CB        single      1.510    0.020
 TRF      HB2    CB        single      1.092    0.020
 TRF      HB3    CB        single      1.092    0.020
 TRF      CG     CD1       double      1.387    0.020
 TRF      CD2    CG        single      1.490    0.020
 TRF      CD1    NE1       single      1.337    0.020
 TRF      HD1    CD1       single      1.083    0.020
 TRF      NE1    CE2       single      1.337    0.020
 TRF      C1     NE1       single      1.365    0.020
 TRF      CE2    CZ2       double      1.390    0.020
 TRF      CE2    CD2       single      1.490    0.020
 TRF      CZ2    CH2       single      1.390    0.020
 TRF      HZ2    CZ2       single      1.083    0.020
 TRF      CH2    CZ3       double      1.390    0.020
 TRF      HH2    CH2       single      1.083    0.020
 TRF      CZ3    CE3       single      1.390    0.020
 TRF      HZ3    CZ3       single      1.083    0.020
 TRF      CE3    CD2       double      1.390    0.020
 TRF      HE3    CE3       single      1.083    0.020
 TRF      O      C         deloc       1.250    0.020
 TRF      OXT    C         deloc       1.250    0.020
 TRF      O1     C1        double      1.220    0.020
 TRF      HC1    C1        single      1.077    0.020
 TRF      HN1    N         single      1.010    0.020
 TRF      HN2    N         single      1.010    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
 TRF      HN1    N      HN2     120.000    3.000
 TRF      HN1    N      CA      120.000    3.000
 TRF      HN2    N      CA      120.000    3.000
 TRF      N      CA     HA      109.470    3.000
 TRF      N      CA     CB      109.470    3.000
 TRF      N      CA     C       109.470    3.000
 TRF      HA     CA     CB      108.340    3.000
 TRF      HA     CA     C       108.810    3.000
 TRF      CB     CA     C       109.470    3.000
 TRF      CA     CB     HB2     109.470    3.000
 TRF      CA     CB     HB3     109.470    3.000
 TRF      CA     CB     CG      109.470    3.000
 TRF      HB2    CB     HB3     107.900    3.000
 TRF      HB2    CB     CG      109.470    3.000
 TRF      HB3    CB     CG      109.470    3.000
 TRF      CB     CG     CD2     126.000    3.000
 TRF      CB     CG     CD1     126.000    3.000
 TRF      CD2    CG     CD1     108.000    3.000
 TRF      CG     CD2    CE2     108.000    3.000
 TRF      CG     CD2    CE3     126.000    3.000
 TRF      CE2    CD2    CE3     120.000    3.000
 TRF      CD2    CE2    NE1     108.000    3.000
 TRF      CD2    CE2    CZ2     120.000    3.000
 TRF      NE1    CE2    CZ2     132.000    3.000
 TRF      CE2    NE1    C1      108.000    3.000
 TRF      CE2    NE1    CD1     108.000    3.000
 TRF      C1     NE1    CD1     108.000    3.000
 TRF      NE1    C1     HC1     120.000    3.000
 TRF      NE1    C1     O1      120.000    3.000
 TRF      HC1    C1     O1      123.000    3.000
 TRF      NE1    CD1    HD1     126.000    3.000
 TRF      NE1    CD1    CG      108.000    3.000
 TRF      HD1    CD1    CG      126.000    3.000
 TRF      CD2    CE3    HE3     120.000    3.000
 TRF      CD2    CE3    CZ3     120.000    3.000
 TRF      HE3    CE3    CZ3     120.000    3.000
 TRF      CE3    CZ3    HZ3     120.000    3.000
 TRF      CE3    CZ3    CH2     120.000    3.000
 TRF      HZ3    CZ3    CH2     120.000    3.000
 TRF      CZ3    CH2    HH2     120.000    3.000
 TRF      CZ3    CH2    CZ2     120.000    3.000
 TRF      HH2    CH2    CZ2     120.000    3.000
 TRF      CH2    CZ2    HZ2     120.000    3.000
 TRF      CH2    CZ2    CE2     120.000    3.000
 TRF      HZ2    CZ2    CE2     120.000    3.000
 TRF      CA     C      O       118.500    3.000
 TRF      CA     C      OXT     118.500    3.000
 TRF      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
 TRF      var_1    HN2    N      CA     C        175.000   20.000   1
 TRF      var_2    N      CA     CB     CG       -60.023   20.000   3
 TRF      var_3    CA     CB     CG     CD2      -90.212   20.000   2
 TRF      CONST_1  CB     CG     CD1    NE1      180.000    0.000   0
 TRF      CONST_2  CB     CG     CD2    CE3        0.000    0.000   0
 TRF      CONST_3  CG     CD2    CE2    NE1        0.000    0.000   0
 TRF      CONST_4  CD2    CE2    CZ2    CH2        0.000    0.000   0
 TRF      CONST_5  CD2    CE2    NE1    CD1        0.000    0.000   0
 TRF      var_4    CE2    NE1    C1     O1       179.957   20.000   1
 TRF      CONST_6  CE2    NE1    CD1    CG         0.000    0.000   0
 TRF      CONST_7  CG     CD2    CE3    CZ3      180.000    0.000   0
 TRF      CONST_8  CD2    CE3    CZ3    CH2        0.000    0.000   0
 TRF      CONST_9  CE3    CZ3    CH2    CZ2        0.000    0.000   0
 TRF      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
 TRF      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
 TRF      plan-1    N         0.020
 TRF      plan-1    CA        0.020
 TRF      plan-1    HN1       0.020
 TRF      plan-1    HN2       0.020
 TRF      plan-2    CG        0.020
 TRF      plan-2    CB        0.020
 TRF      plan-2    CD1       0.020
 TRF      plan-2    CD2       0.020
 TRF      plan-2    NE1       0.020
 TRF      plan-2    HD1       0.020
 TRF      plan-2    CE2       0.020
 TRF      plan-2    C1        0.020
 TRF      plan-2    CZ2       0.020
 TRF      plan-2    CH2       0.020
 TRF      plan-2    CZ3       0.020
 TRF      plan-2    CE3       0.020
 TRF      plan-2    HZ2       0.020
 TRF      plan-2    HH2       0.020
 TRF      plan-2    HZ3       0.020
 TRF      plan-2    HE3       0.020
 TRF      plan-2    HC1       0.020
 TRF      plan-3    C         0.020
 TRF      plan-3    CA        0.020
 TRF      plan-3    O         0.020
 TRF      plan-3    OXT       0.020
 TRF      plan-4    C1        0.020
 TRF      plan-4    NE1       0.020
 TRF      plan-4    O1        0.020
 TRF      plan-4    HC1       0.020
# ------------------------------------------------------
