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
TCR      TCR 'CYCLOMETHYLTRYPTOPHAN               ' non-polymer        27  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TCR
#
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
 TCR           O1     O    OC       -0.500      0.000    0.000    0.000
 TCR           C      C    C         0.000     -0.891   -0.422    0.770
 TCR           OXT    O    OC       -0.500     -0.623   -1.312    1.607
 TCR           CA     C    CH1       0.000     -2.285    0.142    0.688
 TCR           HA     H    H         0.000     -2.690    0.266    1.702
 TCR           CB     C    CH2       0.000     -3.180   -0.821   -0.106
 TCR           HB1    H    H         0.000     -3.382   -1.719    0.482
 TCR           HB2    H    H         0.000     -2.694   -1.101   -1.042
 TCR           CG     C    CR5       0.000     -4.478   -0.112   -0.405
 TCR           CD1    C    CR5       0.000     -4.640    1.226   -0.290
 TCR           C9     C    CH2       0.000     -3.532    2.156    0.145
 TCR           H91    H    H         0.000     -3.680    2.450    1.186
 TCR           H92    H    H         0.000     -3.524    3.046   -0.487
 TCR           N      N    NH1       0.000     -2.249    1.446    0.012
 TCR           HN     H    H         0.000     -1.446    1.809   -0.481
 TCR           NE1    N    NR15      0.000     -5.922    1.567   -0.625
 TCR           HNE    H    H         0.000     -6.305    2.534   -0.619
 TCR           CE2    C    CR56      0.000     -6.623    0.446   -0.970
 TCR           CZ2    C    CR16      0.000     -7.940    0.260   -1.383
 TCR           HZ2    H    H         0.000     -8.625    1.093   -1.484
 TCR           CH2    C    CR16      0.000     -8.333   -1.038   -1.659
 TCR           HH2    H    H         0.000     -9.351   -1.218   -1.983
 TCR           CZ3    C    CR16      0.000     -7.470   -2.114   -1.535
 TCR           HZ3    H    H         0.000     -7.834   -3.108   -1.765
 TCR           CE3    C    CR16      0.000     -6.166   -1.960   -1.131
 TCR           HE3    H    H         0.000     -5.499   -2.808   -1.037
 TCR           CD2    C    CR56      0.000     -5.741   -0.659   -0.845
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
 TCR      O1     n/a    C      START
 TCR      C      O1     CA     .
 TCR      OXT    C      .      .
 TCR      CA     C      CB     .
 TCR      HA     CA     .      .
 TCR      CB     CA     CG     .
 TCR      HB1    CB     .      .
 TCR      HB2    CB     .      .
 TCR      CG     CB     CD1    .
 TCR      CD1    CG     NE1    .
 TCR      C9     CD1    N      .
 TCR      H91    C9     .      .
 TCR      H92    C9     .      .
 TCR      N      C9     HN     .
 TCR      HN     N      .      .
 TCR      NE1    CD1    CE2    .
 TCR      HNE    NE1    .      .
 TCR      CE2    NE1    CZ2    .
 TCR      CZ2    CE2    CH2    .
 TCR      HZ2    CZ2    .      .
 TCR      CH2    CZ2    CZ3    .
 TCR      HH2    CH2    .      .
 TCR      CZ3    CH2    CE3    .
 TCR      HZ3    CZ3    .      .
 TCR      CE3    CZ3    CD2    .
 TCR      HE3    CE3    .      .
 TCR      CD2    CE3    .      END
 TCR      N      CA     .    ADD
 TCR      CG     CD2    .    ADD
 TCR      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
 TCR      N      CA        single      1.450    0.020
 TCR      N      C9        single      1.450    0.020
 TCR      HN     N         single      1.010    0.020
 TCR      CB     CA        single      1.524    0.020
 TCR      CA     C         single      1.500    0.020
 TCR      HA     CA        single      1.099    0.020
 TCR      CG     CB        single      1.510    0.020
 TCR      HB1    CB        single      1.092    0.020
 TCR      HB2    CB        single      1.092    0.020
 TCR      CG     CD2       single      1.490    0.020
 TCR      CD1    CG        double      1.490    0.020
 TCR      CD2    CE2       double      1.490    0.020
 TCR      CD2    CE3       single      1.390    0.020
 TCR      CE2    NE1       single      1.340    0.020
 TCR      CZ2    CE2       single      1.390    0.020
 TCR      CE3    CZ3       double      1.390    0.020
 TCR      HE3    CE3       single      1.083    0.020
 TCR      NE1    CD1       single      1.340    0.020
 TCR      C9     CD1       single      1.510    0.020
 TCR      HNE    NE1       single      1.040    0.020
 TCR      CH2    CZ2       double      1.390    0.020
 TCR      HZ2    CZ2       single      1.083    0.020
 TCR      CZ3    CH2       single      1.390    0.020
 TCR      HZ3    CZ3       single      1.083    0.020
 TCR      HH2    CH2       single      1.083    0.020
 TCR      H91    C9        single      1.092    0.020
 TCR      H92    C9        single      1.092    0.020
 TCR      OXT    C         deloc       1.250    0.020
 TCR      C      O1        deloc       1.250    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
 TCR      O1     C      OXT     123.000    3.000
 TCR      O1     C      CA      118.500    3.000
 TCR      OXT    C      CA      118.500    3.000
 TCR      C      CA     HA      108.810    3.000
 TCR      C      CA     CB      109.470    3.000
 TCR      C      CA     N       111.600    3.000
 TCR      HA     CA     CB      108.340    3.000
 TCR      HA     CA     N       108.550    3.000
 TCR      CB     CA     N       110.000    3.000
 TCR      CA     CB     HB1     109.470    3.000
 TCR      CA     CB     HB2     109.470    3.000
 TCR      CA     CB     CG      109.470    3.000
 TCR      HB1    CB     HB2     107.900    3.000
 TCR      HB1    CB     CG      109.470    3.000
 TCR      HB2    CB     CG      109.470    3.000
 TCR      CB     CG     CD1     126.000    3.000
 TCR      CB     CG     CD2     126.000    3.000
 TCR      CD1    CG     CD2     108.000    3.000
 TCR      CG     CD1    C9      126.000    3.000
 TCR      CG     CD1    NE1     108.000    3.000
 TCR      C9     CD1    NE1     126.000    3.000
 TCR      CD1    C9     H91     109.470    3.000
 TCR      CD1    C9     H92     109.470    3.000
 TCR      CD1    C9     N       109.500    3.000
 TCR      H91    C9     H92     107.900    3.000
 TCR      H91    C9     N       109.470    3.000
 TCR      H92    C9     N       109.470    3.000
 TCR      C9     N      HN      118.500    3.000
 TCR      C9     N      CA      120.000    3.000
 TCR      HN     N      CA      118.500    3.000
 TCR      CD1    NE1    HNE     126.000    3.000
 TCR      CD1    NE1    CE2     108.000    3.000
 TCR      HNE    NE1    CE2     126.000    3.000
 TCR      NE1    CE2    CZ2     132.000    3.000
 TCR      NE1    CE2    CD2     108.000    3.000
 TCR      CZ2    CE2    CD2     120.000    3.000
 TCR      CE2    CZ2    HZ2     120.000    3.000
 TCR      CE2    CZ2    CH2     120.000    3.000
 TCR      HZ2    CZ2    CH2     120.000    3.000
 TCR      CZ2    CH2    HH2     120.000    3.000
 TCR      CZ2    CH2    CZ3     120.000    3.000
 TCR      HH2    CH2    CZ3     120.000    3.000
 TCR      CH2    CZ3    HZ3     120.000    3.000
 TCR      CH2    CZ3    CE3     120.000    3.000
 TCR      HZ3    CZ3    CE3     120.000    3.000
 TCR      CZ3    CE3    HE3     120.000    3.000
 TCR      CZ3    CE3    CD2     120.000    3.000
 TCR      HE3    CE3    CD2     120.000    3.000
 TCR      CE3    CD2    CG      126.000    3.000
 TCR      CE3    CD2    CE2     120.000    3.000
 TCR      CG     CD2    CE2     108.000    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
 TCR      var_1    O1     C      CA     CB       100.038   20.000   3
 TCR      var_2    C      CA     CB     CG       180.000   20.000   3
 TCR      var_3    CA     CB     CG     CD1       30.000   20.000   2
 TCR      CONST_1  CB     CG     CD2    CE3        0.000    0.000   0
 TCR      CONST_2  CB     CG     CD1    NE1      180.000    0.000   0
 TCR      var_4    CG     CD1    C9     N         30.000   20.000   2
 TCR      var_5    CD1    C9     N      CA       -60.000   20.000   3
 TCR      var_6    C9     N      CA     C        180.000   20.000   3
 TCR      CONST_3  CG     CD1    NE1    CE2        0.000    0.000   0
 TCR      CONST_4  CD1    NE1    CE2    CZ2      180.000    0.000   0
 TCR      CONST_5  NE1    CE2    CZ2    CH2      180.000    0.000   0
 TCR      CONST_6  CE2    CZ2    CH2    CZ3        0.000    0.000   0
 TCR      CONST_7  CZ2    CH2    CZ3    CE3        0.000    0.000   0
 TCR      CONST_8  CH2    CZ3    CE3    CD2        0.000    0.000   0
 TCR      CONST_9  CZ3    CE3    CD2    CG       180.000    0.000   0
 TCR      CONST_10 CE3    CD2    CE2    NE1      180.000    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
 TCR      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
 TCR      plan-1    N         0.020
 TCR      plan-1    CA        0.020
 TCR      plan-1    C9        0.020
 TCR      plan-1    HN        0.020
 TCR      plan-2    CG        0.020
 TCR      plan-2    CB        0.020
 TCR      plan-2    CD2       0.020
 TCR      plan-2    CD1       0.020
 TCR      plan-2    NE1       0.020
 TCR      plan-2    CE2       0.020
 TCR      plan-2    CE3       0.020
 TCR      plan-2    CZ2       0.020
 TCR      plan-2    CZ3       0.020
 TCR      plan-2    CH2       0.020
 TCR      plan-2    HE3       0.020
 TCR      plan-2    C9        0.020
 TCR      plan-2    HNE       0.020
 TCR      plan-2    HZ2       0.020
 TCR      plan-2    HZ3       0.020
 TCR      plan-2    HH2       0.020
 TCR      plan-3    C         0.020
 TCR      plan-3    CA        0.020
 TCR      plan-3    OXT       0.020
 TCR      plan-3    O1        0.020
# ------------------------------------------------------
