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
LTN      LTN 'L-TRYPTOPHANAMIDE                   ' non-polymer        28  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LTN
#
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
 LTN           O      O    O         0.000      0.000    0.000    0.000
 LTN           C      C    C         0.000     -1.087    0.174    0.506
 LTN           N      N    NH2       0.000     -1.229    0.094    1.844
 LTN           HN2    H    H         0.000     -2.136    0.239    2.271
 LTN           HN1    H    H         0.000     -0.429   -0.110    2.431
 LTN           CA     C    CH1       0.000     -2.282    0.481   -0.361
 LTN           HA     H    H         0.000     -2.990    1.106    0.201
 LTN           NH3    N    NH2       0.000     -1.842    1.200   -1.563
 LTN           HH32   H    H         0.000     -2.195    2.128   -1.761
 LTN           HH31   H    H         0.000     -1.183    0.771   -2.202
 LTN           CB     C    CH2       0.000     -2.965   -0.825   -0.768
 LTN           HB1    H    H         0.000     -3.291   -1.359    0.127
 LTN           HB2    H    H         0.000     -2.260   -1.446   -1.325
 LTN           CG     C    CR5       0.000     -4.158   -0.517   -1.634
 LTN           CD1    C    CR15      0.000     -4.167   -0.408   -2.972
 LTN           HD1    H    H         0.000     -3.301   -0.528   -3.612
 LTN           NE1    N    NR15      0.000     -5.432   -0.121   -3.409
 LTN           HE1    H    H         0.000     -5.704    0.015   -4.403
 LTN           CE2    C    CR56      0.000     -6.290   -0.040   -2.336
 LTN           CZ2    C    CR16      0.000     -7.652    0.220   -2.216
 LTN           HZ2    H    H         0.000     -8.249    0.410   -3.099
 LTN           CH2    C    CR16      0.000     -8.237    0.234   -0.970
 LTN           HH2    H    H         0.000     -9.297    0.436   -0.878
 LTN           CZ3    C    CR16      0.000     -7.484   -0.007    0.170
 LTN           HZ3    H    H         0.000     -7.960    0.006    1.142
 LTN           CE3    C    CR16      0.000     -6.145   -0.263    0.075
 LTN           HE3    H    H         0.000     -5.562   -0.444    0.970
 LTN           CD2    C    CR56      0.000     -5.531   -0.288   -1.178
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
 LTN      O      n/a    C      START
 LTN      C      O      CA     .
 LTN      N      C      HN1    .
 LTN      HN2    N      .      .
 LTN      HN1    N      .      .
 LTN      CA     C      CB     .
 LTN      HA     CA     .      .
 LTN      NH3    CA     HH31   .
 LTN      HH32   NH3    .      .
 LTN      HH31   NH3    .      .
 LTN      CB     CA     CG     .
 LTN      HB1    CB     .      .
 LTN      HB2    CB     .      .
 LTN      CG     CB     CD1    .
 LTN      CD1    CG     NE1    .
 LTN      HD1    CD1    .      .
 LTN      NE1    CD1    CE2    .
 LTN      HE1    NE1    .      .
 LTN      CE2    NE1    CZ2    .
 LTN      CZ2    CE2    CH2    .
 LTN      HZ2    CZ2    .      .
 LTN      CH2    CZ2    CZ3    .
 LTN      HH2    CH2    .      .
 LTN      CZ3    CH2    CE3    .
 LTN      HZ3    CZ3    .      .
 LTN      CE3    CZ3    CD2    .
 LTN      HE3    CE3    .      .
 LTN      CD2    CE3    .      END
 LTN      CG     CD2    .    ADD
 LTN      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
 LTN      NH3    CA        single      1.450    0.020
 LTN      HH31   NH3       single      1.010    0.020
 LTN      HH32   NH3       single      1.010    0.020
 LTN      CB     CA        single      1.524    0.020
 LTN      CA     C         single      1.500    0.020
 LTN      HA     CA        single      1.099    0.020
 LTN      CG     CB        single      1.510    0.020
 LTN      HB1    CB        single      1.092    0.020
 LTN      HB2    CB        single      1.092    0.020
 LTN      CG     CD2       single      1.490    0.020
 LTN      CD1    CG        double      1.387    0.020
 LTN      CD2    CE2       double      1.490    0.020
 LTN      CD2    CE3       single      1.390    0.020
 LTN      CE2    NE1       single      1.340    0.020
 LTN      CZ2    CE2       single      1.390    0.020
 LTN      CE3    CZ3       double      1.390    0.020
 LTN      HE3    CE3       single      1.083    0.020
 LTN      NE1    CD1       single      1.350    0.020
 LTN      HD1    CD1       single      1.083    0.020
 LTN      HE1    NE1       single      1.040    0.020
 LTN      CH2    CZ2       double      1.390    0.020
 LTN      HZ2    CZ2       single      1.083    0.020
 LTN      CZ3    CH2       single      1.390    0.020
 LTN      HZ3    CZ3       single      1.083    0.020
 LTN      HH2    CH2       single      1.083    0.020
 LTN      C      O         double      1.220    0.020
 LTN      N      C         single      1.332    0.020
 LTN      HN1    N         single      1.010    0.020
 LTN      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
 LTN      O      C      N       123.000    3.000
 LTN      O      C      CA      120.500    3.000
 LTN      N      C      CA      120.000    3.000
 LTN      C      N      HN2     120.000    3.000
 LTN      C      N      HN1     120.000    3.000
 LTN      HN2    N      HN1     120.000    3.000
 LTN      C      CA     HA      108.810    3.000
 LTN      C      CA     NH3     109.470    3.000
 LTN      C      CA     CB      109.470    3.000
 LTN      HA     CA     NH3     109.470    3.000
 LTN      HA     CA     CB      108.340    3.000
 LTN      NH3    CA     CB      109.470    3.000
 LTN      CA     NH3    HH32    120.000    3.000
 LTN      CA     NH3    HH31    120.000    3.000
 LTN      HH32   NH3    HH31    120.000    3.000
 LTN      CA     CB     HB1     109.470    3.000
 LTN      CA     CB     HB2     109.470    3.000
 LTN      CA     CB     CG      109.470    3.000
 LTN      HB1    CB     HB2     107.900    3.000
 LTN      HB1    CB     CG      109.470    3.000
 LTN      HB2    CB     CG      109.470    3.000
 LTN      CB     CG     CD1     126.000    3.000
 LTN      CB     CG     CD2     126.000    3.000
 LTN      CD1    CG     CD2     108.000    3.000
 LTN      CG     CD1    HD1     126.000    3.000
 LTN      CG     CD1    NE1     108.000    3.000
 LTN      HD1    CD1    NE1     126.000    3.000
 LTN      CD1    NE1    HE1     126.000    3.000
 LTN      CD1    NE1    CE2     108.000    3.000
 LTN      HE1    NE1    CE2     126.000    3.000
 LTN      NE1    CE2    CZ2     132.000    3.000
 LTN      NE1    CE2    CD2     108.000    3.000
 LTN      CZ2    CE2    CD2     120.000    3.000
 LTN      CE2    CZ2    HZ2     120.000    3.000
 LTN      CE2    CZ2    CH2     120.000    3.000
 LTN      HZ2    CZ2    CH2     120.000    3.000
 LTN      CZ2    CH2    HH2     120.000    3.000
 LTN      CZ2    CH2    CZ3     120.000    3.000
 LTN      HH2    CH2    CZ3     120.000    3.000
 LTN      CH2    CZ3    HZ3     120.000    3.000
 LTN      CH2    CZ3    CE3     120.000    3.000
 LTN      HZ3    CZ3    CE3     120.000    3.000
 LTN      CZ3    CE3    HE3     120.000    3.000
 LTN      CZ3    CE3    CD2     120.000    3.000
 LTN      HE3    CE3    CD2     120.000    3.000
 LTN      CE3    CD2    CG      126.000    3.000
 LTN      CE3    CD2    CE2     120.000    3.000
 LTN      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
 LTN      CONST_1  O      C      N      HN1        0.000    0.000   0
 LTN      var_1    O      C      CA     CB        90.057   20.000   3
 LTN      var_2    C      CA     NH3    HH31      59.972   20.000   1
 LTN      var_3    C      CA     CB     CG      -179.987   20.000   3
 LTN      var_4    CA     CB     CG     CD1       90.044   20.000   2
 LTN      CONST_2  CB     CG     CD2    CE3        0.000    0.000   0
 LTN      CONST_3  CB     CG     CD1    NE1      180.000    0.000   0
 LTN      CONST_4  CG     CD1    NE1    CE2        0.000    0.000   0
 LTN      CONST_5  CD1    NE1    CE2    CZ2      180.000    0.000   0
 LTN      CONST_6  NE1    CE2    CZ2    CH2      180.000    0.000   0
 LTN      CONST_7  CE2    CZ2    CH2    CZ3        0.000    0.000   0
 LTN      CONST_8  CZ2    CH2    CZ3    CE3        0.000    0.000   0
 LTN      CONST_9  CH2    CZ3    CE3    CD2        0.000    0.000   0
 LTN      CONST_10 CZ3    CE3    CD2    CG       180.000    0.000   0
 LTN      CONST_11 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
 LTN      chir_01  CA     NH3    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
 LTN      plan-1    NH3       0.020
 LTN      plan-1    CA        0.020
 LTN      plan-1    HH31      0.020
 LTN      plan-1    HH32      0.020
 LTN      plan-2    CG        0.020
 LTN      plan-2    CB        0.020
 LTN      plan-2    CD2       0.020
 LTN      plan-2    CD1       0.020
 LTN      plan-2    NE1       0.020
 LTN      plan-2    CE2       0.020
 LTN      plan-2    CE3       0.020
 LTN      plan-2    CZ2       0.020
 LTN      plan-2    CZ3       0.020
 LTN      plan-2    CH2       0.020
 LTN      plan-2    HE3       0.020
 LTN      plan-2    HD1       0.020
 LTN      plan-2    HE1       0.020
 LTN      plan-2    HZ2       0.020
 LTN      plan-2    HZ3       0.020
 LTN      plan-2    HH2       0.020
 LTN      plan-3    C         0.020
 LTN      plan-3    CA        0.020
 LTN      plan-3    O         0.020
 LTN      plan-3    N         0.020
 LTN      plan-3    HN2       0.020
 LTN      plan-3    HN1       0.020
 LTN      plan-4    N         0.020
 LTN      plan-4    C         0.020
 LTN      plan-4    HN1       0.020
 LTN      plan-4    HN2       0.020
# ------------------------------------------------------
