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
ITR      ITR 'IMINO-TRYPTOPHAN                    ' non-polymer        24  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ITR
#
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
 ITR           OXT    O    OC       -0.500      0.000    0.000    0.000
 ITR           C      C    C         0.000     -0.961    0.800   -0.015
 ITR           O      O    OC       -0.500     -0.752    2.031    0.069
 ITR           CA     C    C         0.000     -2.348    0.291   -0.136
 ITR           N      N    N         0.000     -2.563   -0.968   -0.222
 ITR           HN     H    H         0.000     -3.456   -1.303   -0.300
 ITR           CB     C    CH2       0.000     -3.506    1.256   -0.154
 ITR           HB1    H    H         0.000     -3.400    1.935   -1.003
 ITR           HB2    H    H         0.000     -3.514    1.833    0.773
 ITR           CG     C    CR5       0.000     -4.796    0.489   -0.282
 ITR           CD2    C    CR56      0.000     -5.470    0.118   -1.528
 ITR           CE2    C    CR56      0.000     -6.628   -0.585   -1.150
 ITR           NE1    N    NR15      0.000     -6.649   -0.623    0.226
 ITR           HE1    H    H         0.000     -7.389   -1.074    0.800
 ITR           CD1    C    CR15      0.000     -5.549    0.021    0.726
 ITR           HD1    H    H         0.000     -5.321    0.136    1.779
 ITR           CE3    C    CR16      0.000     -5.182    0.309   -2.880
 ITR           HE3    H    H         0.000     -4.286    0.842   -3.174
 ITR           CZ3    C    CR16      0.000     -6.034   -0.179   -3.831
 ITR           HZ3    H    H         0.000     -5.812   -0.026   -4.880
 ITR           CH2    C    CR16      0.000     -7.181   -0.868   -3.462
 ITR           HH2    H    H         0.000     -7.847   -1.249   -4.227
 ITR           CZ2    C    CR16      0.000     -7.481   -1.073   -2.134
 ITR           HZ2    H    H         0.000     -8.379   -1.612   -1.856
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
 ITR      OXT    n/a    C      START
 ITR      C      OXT    CA     .
 ITR      O      C      .      .
 ITR      CA     C      CB     .
 ITR      N      CA     HN     .
 ITR      HN     N      .      .
 ITR      CB     CA     CG     .
 ITR      HB1    CB     .      .
 ITR      HB2    CB     .      .
 ITR      CG     CB     CD2    .
 ITR      CD2    CG     CE3    .
 ITR      CE2    CD2    NE1    .
 ITR      NE1    CE2    CD1    .
 ITR      HE1    NE1    .      .
 ITR      CD1    NE1    HD1    .
 ITR      HD1    CD1    .      .
 ITR      CE3    CD2    CZ3    .
 ITR      HE3    CE3    .      .
 ITR      CZ3    CE3    CH2    .
 ITR      HZ3    CZ3    .      .
 ITR      CH2    CZ3    CZ2    .
 ITR      HH2    CH2    .      .
 ITR      CZ2    CH2    HZ2    .
 ITR      HZ2    CZ2    .      END
 ITR      CG     CD1    .    ADD
 ITR      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
 ITR      N      CA        double      1.260    0.020
 ITR      HN     N         single      0.954    0.020
 ITR      CB     CA        single      1.510    0.020
 ITR      CA     C         single      1.460    0.020
 ITR      CG     CB        single      1.510    0.020
 ITR      HB1    CB        single      1.092    0.020
 ITR      HB2    CB        single      1.092    0.020
 ITR      CG     CD1       double      1.387    0.020
 ITR      CD2    CG        single      1.490    0.020
 ITR      CD1    NE1       single      1.350    0.020
 ITR      HD1    CD1       single      1.083    0.020
 ITR      NE1    CE2       single      1.340    0.020
 ITR      HE1    NE1       single      1.040    0.020
 ITR      CE2    CZ2       double      1.390    0.020
 ITR      CE2    CD2       single      1.490    0.020
 ITR      CZ2    CH2       single      1.390    0.020
 ITR      HZ2    CZ2       single      1.083    0.020
 ITR      CH2    CZ3       double      1.390    0.020
 ITR      HH2    CH2       single      1.083    0.020
 ITR      CZ3    CE3       single      1.390    0.020
 ITR      HZ3    CZ3       single      1.083    0.020
 ITR      CE3    CD2       double      1.390    0.020
 ITR      HE3    CE3       single      1.083    0.020
 ITR      O      C         deloc       1.250    0.020
 ITR      C      OXT       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
 ITR      OXT    C      O       123.000    3.000
 ITR      OXT    C      CA      120.000    3.000
 ITR      O      C      CA      120.000    3.000
 ITR      C      CA     N       116.500    3.000
 ITR      C      CA     CB      120.000    3.000
 ITR      N      CA     CB      116.500    3.000
 ITR      CA     N      HN      120.000    3.000
 ITR      CA     CB     HB1     109.470    3.000
 ITR      CA     CB     HB2     109.470    3.000
 ITR      CA     CB     CG      109.500    3.000
 ITR      HB1    CB     HB2     107.900    3.000
 ITR      HB1    CB     CG      109.470    3.000
 ITR      HB2    CB     CG      109.470    3.000
 ITR      CB     CG     CD2     126.000    3.000
 ITR      CB     CG     CD1     126.000    3.000
 ITR      CD2    CG     CD1     108.000    3.000
 ITR      CG     CD2    CE2     108.000    3.000
 ITR      CG     CD2    CE3     126.000    3.000
 ITR      CE2    CD2    CE3     120.000    3.000
 ITR      CD2    CE2    NE1     108.000    3.000
 ITR      CD2    CE2    CZ2     120.000    3.000
 ITR      NE1    CE2    CZ2     132.000    3.000
 ITR      CE2    NE1    HE1     126.000    3.000
 ITR      CE2    NE1    CD1     108.000    3.000
 ITR      HE1    NE1    CD1     126.000    3.000
 ITR      NE1    CD1    HD1     126.000    3.000
 ITR      NE1    CD1    CG      108.000    3.000
 ITR      HD1    CD1    CG      126.000    3.000
 ITR      CD2    CE3    HE3     120.000    3.000
 ITR      CD2    CE3    CZ3     120.000    3.000
 ITR      HE3    CE3    CZ3     120.000    3.000
 ITR      CE3    CZ3    HZ3     120.000    3.000
 ITR      CE3    CZ3    CH2     120.000    3.000
 ITR      HZ3    CZ3    CH2     120.000    3.000
 ITR      CZ3    CH2    HH2     120.000    3.000
 ITR      CZ3    CH2    CZ2     120.000    3.000
 ITR      HH2    CH2    CZ2     120.000    3.000
 ITR      CH2    CZ2    HZ2     120.000    3.000
 ITR      CH2    CZ2    CE2     120.000    3.000
 ITR      HZ2    CZ2    CE2     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
 ITR      var_1    OXT    C      CA     CB      -179.973   20.000   1
 ITR      CONST_1  C      CA     N      HN       180.000    0.000   0
 ITR      var_2    C      CA     CB     CG      -179.915   20.000   3
 ITR      var_3    CA     CB     CG     CD2      -90.314   20.000   2
 ITR      CONST_2  CB     CG     CD1    NE1      180.000    0.000   0
 ITR      CONST_3  CB     CG     CD2    CE3        0.000    0.000   0
 ITR      CONST_4  CG     CD2    CE2    NE1        0.000    0.000   0
 ITR      CONST_5  CD2    CE2    CZ2    CH2        0.000    0.000   0
 ITR      CONST_6  CD2    CE2    NE1    CD1        0.000    0.000   0
 ITR      CONST_7  CE2    NE1    CD1    CG         0.000    0.000   0
 ITR      CONST_8  CG     CD2    CE3    CZ3      180.000    0.000   0
 ITR      CONST_9  CD2    CE3    CZ3    CH2        0.000    0.000   0
 ITR      CONST_10 CE3    CZ3    CH2    CZ2        0.000    0.000   0
 ITR      CONST_11 CZ3    CH2    CZ2    CE2        0.000    0.000   0
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
 ITR      plan-1    N         0.020
 ITR      plan-1    CA        0.020
 ITR      plan-1    HN        0.020
 ITR      plan-1    CB        0.020
 ITR      plan-1    C         0.020
 ITR      plan-2    CG        0.020
 ITR      plan-2    CB        0.020
 ITR      plan-2    CD1       0.020
 ITR      plan-2    CD2       0.020
 ITR      plan-2    NE1       0.020
 ITR      plan-2    HD1       0.020
 ITR      plan-2    CE2       0.020
 ITR      plan-2    HE1       0.020
 ITR      plan-2    CZ2       0.020
 ITR      plan-2    CH2       0.020
 ITR      plan-2    CZ3       0.020
 ITR      plan-2    CE3       0.020
 ITR      plan-2    HZ2       0.020
 ITR      plan-2    HH2       0.020
 ITR      plan-2    HZ3       0.020
 ITR      plan-2    HE3       0.020
 ITR      plan-3    C         0.020
 ITR      plan-3    CA        0.020
 ITR      plan-3    O         0.020
 ITR      plan-3    OXT       0.020
# ------------------------------------------------------
