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
KYN      KYN '(2S)-2-amino-4-(2-aminophenyl)-4-oxo' peptide            26  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KYN
#
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
 KYN           N      N    NH2       0.000      0.000    0.000    0.000
 KYN           HN1    H    H         0.000      0.801    0.619   -0.055
 KYN           HN2    H    H         0.000      0.006   -0.763    0.667
 KYN           CA     C    CH1       0.000     -1.158    0.207   -0.879
 KYN           HA     H    H         0.000     -1.257   -0.648   -1.563
 KYN           CB     C    CH2       0.000     -2.426    0.332   -0.032
 KYN           HB     H    H         0.000     -3.272    0.575   -0.678
 KYN           HBA    H    H         0.000     -2.293    1.125    0.706
 KYN           C1     C    C         0.000     -2.689   -0.974    0.673
 KYN           O2     O    O         0.000     -1.936   -1.912    0.514
 KYN           CD2    C    CR6       0.000     -3.855   -1.110    1.553
 KYN           CG     C    CR6       0.000     -4.173   -2.359    2.118
 KYN           N1     N    NH2       0.000     -3.387   -3.469    1.848
 KYN           HN12   H    H         0.000     -2.576   -3.391    1.240
 KYN           HN11   H    H         0.000     -3.612   -4.373    2.253
 KYN           CE2    C    CR16      0.000     -4.659    0.001    1.836
 KYN           HE2    H    H         0.000     -4.421    0.966    1.406
 KYN           CZ     C    CR16      0.000     -5.751   -0.135    2.662
 KYN           HZ     H    H         0.000     -6.374    0.724    2.876
 KYN           CE1    C    CR16      0.000     -6.058   -1.367    3.221
 KYN           HE1    H    H         0.000     -6.917   -1.462    3.874
 KYN           CD1    C    CR16      0.000     -5.277   -2.472    2.953
 KYN           HD1    H    H         0.000     -5.526   -3.429    3.395
 KYN           C      C    C         0.000     -0.963    1.469   -1.679
 KYN           OXT    O    OC       -0.500     -1.612    1.649   -2.733
 KYN           O      O    OC       -0.500     -0.148    2.335   -1.291
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
 KYN      N      n/a    CA     START
 KYN      HN1    N      .      .
 KYN      HN2    N      .      .
 KYN      CA     N      C      .
 KYN      HA     CA     .      .
 KYN      CB     CA     C1     .
 KYN      HB     CB     .      .
 KYN      HBA    CB     .      .
 KYN      C1     CB     CD2    .
 KYN      O2     C1     .      .
 KYN      CD2    C1     CE2    .
 KYN      CG     CD2    N1     .
 KYN      N1     CG     HN11   .
 KYN      HN12   N1     .      .
 KYN      HN11   N1     .      .
 KYN      CE2    CD2    CZ     .
 KYN      HE2    CE2    .      .
 KYN      CZ     CE2    CE1    .
 KYN      HZ     CZ     .      .
 KYN      CE1    CZ     CD1    .
 KYN      HE1    CE1    .      .
 KYN      CD1    CE1    HD1    .
 KYN      HD1    CD1    .      .
 KYN      C      CA     .      END
 KYN      OXT    C      .      .
 KYN      O      C      .      .
 KYN      CG     CD1    .    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
 KYN      C      CA        single      1.500    0.020
 KYN      O      C         deloc       1.250    0.020
 KYN      OXT    C         deloc       1.250    0.020
 KYN      CA     N         single      1.450    0.020
 KYN      CD2    C1        single      1.500    0.020
 KYN      O2     C1        double      1.220    0.020
 KYN      C1     CB        single      1.510    0.020
 KYN      N1     CG        single      1.355    0.020
 KYN      CB     CA        single      1.524    0.020
 KYN      HA     CA        single      1.099    0.020
 KYN      HB     CB        single      1.092    0.020
 KYN      HBA    CB        single      1.092    0.020
 KYN      CG     CD1       double      1.390    0.020
 KYN      CG     CD2       single      1.487    0.020
 KYN      CE1    CZ        double      1.390    0.020
 KYN      CZ     CE2       single      1.390    0.020
 KYN      HZ     CZ        single      1.083    0.020
 KYN      CD1    CE1       single      1.390    0.020
 KYN      HD1    CD1       single      1.083    0.020
 KYN      CE2    CD2       double      1.390    0.020
 KYN      HE1    CE1       single      1.083    0.020
 KYN      HE2    CE2       single      1.083    0.020
 KYN      HN1    N         single      1.010    0.020
 KYN      HN2    N         single      1.010    0.020
 KYN      HN11   N1        single      1.010    0.020
 KYN      HN12   N1        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
 KYN      HN1    N      HN2     120.000    3.000
 KYN      HN1    N      CA      120.000    3.000
 KYN      HN2    N      CA      120.000    3.000
 KYN      N      CA     HA      109.470    3.000
 KYN      N      CA     CB      109.470    3.000
 KYN      N      CA     C       109.470    3.000
 KYN      HA     CA     CB      108.340    3.000
 KYN      HA     CA     C       108.810    3.000
 KYN      CB     CA     C       109.470    3.000
 KYN      CA     CB     HB      109.470    3.000
 KYN      CA     CB     HBA     109.470    3.000
 KYN      CA     CB     C1      109.470    3.000
 KYN      HB     CB     HBA     107.900    3.000
 KYN      HB     CB     C1      109.470    3.000
 KYN      HBA    CB     C1      109.470    3.000
 KYN      CB     C1     O2      120.500    3.000
 KYN      CB     C1     CD2     120.000    3.000
 KYN      O2     C1     CD2     120.500    3.000
 KYN      C1     CD2    CG      120.000    3.000
 KYN      C1     CD2    CE2     120.000    3.000
 KYN      CG     CD2    CE2     120.000    3.000
 KYN      CD2    CG     N1      120.000    3.000
 KYN      CD2    CG     CD1     120.000    3.000
 KYN      N1     CG     CD1     120.000    3.000
 KYN      CG     N1     HN12    120.000    3.000
 KYN      CG     N1     HN11    120.000    3.000
 KYN      HN12   N1     HN11    120.000    3.000
 KYN      CD2    CE2    HE2     120.000    3.000
 KYN      CD2    CE2    CZ      120.000    3.000
 KYN      HE2    CE2    CZ      120.000    3.000
 KYN      CE2    CZ     HZ      120.000    3.000
 KYN      CE2    CZ     CE1     120.000    3.000
 KYN      HZ     CZ     CE1     120.000    3.000
 KYN      CZ     CE1    HE1     120.000    3.000
 KYN      CZ     CE1    CD1     120.000    3.000
 KYN      HE1    CE1    CD1     120.000    3.000
 KYN      CE1    CD1    HD1     120.000    3.000
 KYN      CE1    CD1    CG      120.000    3.000
 KYN      HD1    CD1    CG      120.000    3.000
 KYN      CA     C      OXT     118.500    3.000
 KYN      CA     C      O       118.500    3.000
 KYN      OXT    C      O       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
 KYN      var_1    HN2    N      CA     C        175.000   20.000   1
 KYN      var_2    N      CA     CB     C1       -65.002   20.000   3
 KYN      var_3    CA     CB     C1     CD2      179.990   20.000   3
 KYN      var_4    CB     C1     CD2    CE2       -5.760   20.000   1
 KYN      CONST_1  C1     CD2    CG     N1         0.000    0.000   0
 KYN      CONST_2  CD2    CG     CD1    CE1        0.000    0.000   0
 KYN      CONST_3  CD2    CG     N1     HN11     180.000    0.000   0
 KYN      CONST_4  C1     CD2    CE2    CZ       180.000    0.000   0
 KYN      CONST_5  CD2    CE2    CZ     CE1        0.000    0.000   0
 KYN      CONST_6  CE2    CZ     CE1    CD1        0.000    0.000   0
 KYN      CONST_7  CZ     CE1    CD1    CG         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
 KYN      chir_01  CA     C      N      CB        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
 KYN      plan-1    C         0.020
 KYN      plan-1    OXT       0.020
 KYN      plan-1    CA        0.020
 KYN      plan-1    O         0.020
 KYN      plan-2    N         0.020
 KYN      plan-2    CA        0.020
 KYN      plan-2    HN1       0.020
 KYN      plan-2    HN2       0.020
 KYN      plan-3    C1        0.020
 KYN      plan-3    O2        0.020
 KYN      plan-3    CB        0.020
 KYN      plan-3    CD2       0.020
 KYN      plan-4    N1        0.020
 KYN      plan-4    CG        0.020
 KYN      plan-4    HN11      0.020
 KYN      plan-4    HN12      0.020
 KYN      plan-5    CG        0.020
 KYN      plan-5    N1        0.020
 KYN      plan-5    CD1       0.020
 KYN      plan-5    CD2       0.020
 KYN      plan-5    CZ        0.020
 KYN      plan-5    CE1       0.020
 KYN      plan-5    CE2       0.020
 KYN      plan-5    HZ        0.020
 KYN      plan-5    HD1       0.020
 KYN      plan-5    C1        0.020
 KYN      plan-5    HE1       0.020
 KYN      plan-5    HE2       0.020
 KYN      plan-5    HN12      0.020
 KYN      plan-5    HN11      0.020
# ------------------------------------------------------
