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
TYE      TYE '4-[(2S)-2-amino-3-hydroxypropyl]phen' non-polymer        25  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYE
#
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
 TYE           OH     O    OH1       0.000      0.000    0.000    0.000
 TYE           HOH    H    H         0.000      0.491    0.180   -0.813
 TYE           CZ     C    CR6       0.000     -1.333    0.084   -0.249
 TYE           CE1    C    CR16      0.000     -1.994    1.293   -0.099
 TYE           HE1    H    H         0.000     -1.448    2.174    0.217
 TYE           CD1    C    CR16      0.000     -3.350    1.376   -0.354
 TYE           HD1    H    H         0.000     -3.866    2.321   -0.238
 TYE           CE2    C    CR16      0.000     -2.037   -1.044   -0.649
 TYE           HE2    H    H         0.000     -1.524   -1.991   -0.761
 TYE           CD2    C    CR16      0.000     -3.392   -0.957   -0.903
 TYE           HD2    H    H         0.000     -3.941   -1.836   -1.216
 TYE           CG     C    CR6       0.000     -4.047    0.252   -0.757
 TYE           CB     C    CH2       0.000     -5.526    0.345   -1.034
 TYE           HB     H    H         0.000     -5.799   -0.388   -1.797
 TYE           HBA    H    H         0.000     -5.767    1.348   -1.392
 TYE           CA     C    CH1       0.000     -6.304    0.059    0.252
 TYE           HAA    H    H         0.000     -5.963    0.740    1.045
 TYE           N      N    NH2       0.000     -6.071   -1.331    0.667
 TYE           HNA    H    H         0.000     -5.654   -1.533    1.568
 TYE           HN     H    H         0.000     -6.327   -2.097    0.056
 TYE           C      C    CH2       0.000     -7.798    0.274    0.003
 TYE           H      H    H         0.000     -8.154   -0.462   -0.721
 TYE           HA     H    H         0.000     -7.959    1.279   -0.392
 TYE           O      O    OH1       0.000     -8.513    0.122    1.231
 TYE           HO     H    H         0.000     -9.457    0.258    1.072
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
 TYE      OH     n/a    CZ     START
 TYE      HOH    OH     .      .
 TYE      CZ     OH     CE2    .
 TYE      CE1    CZ     CD1    .
 TYE      HE1    CE1    .      .
 TYE      CD1    CE1    HD1    .
 TYE      HD1    CD1    .      .
 TYE      CE2    CZ     CD2    .
 TYE      HE2    CE2    .      .
 TYE      CD2    CE2    CG     .
 TYE      HD2    CD2    .      .
 TYE      CG     CD2    CB     .
 TYE      CB     CG     CA     .
 TYE      HB     CB     .      .
 TYE      HBA    CB     .      .
 TYE      CA     CB     C      .
 TYE      HAA    CA     .      .
 TYE      N      CA     HN     .
 TYE      HNA    N      .      .
 TYE      HN     N      .      .
 TYE      C      CA     O      .
 TYE      H      C      .      .
 TYE      HA     C      .      .
 TYE      O      C      HO     .
 TYE      HO     O      .      END
 TYE      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
 TYE      O      C         single      1.432    0.020
 TYE      C      CA        single      1.524    0.020
 TYE      H      C         single      1.092    0.020
 TYE      HA     C         single      1.092    0.020
 TYE      N      CA        single      1.450    0.020
 TYE      HN     N         single      1.010    0.020
 TYE      HNA    N         single      1.010    0.020
 TYE      HO     O         single      0.967    0.020
 TYE      CA     CB        single      1.524    0.020
 TYE      HAA    CA        single      1.099    0.020
 TYE      CB     CG        single      1.511    0.020
 TYE      HB     CB        single      1.092    0.020
 TYE      HBA    CB        single      1.092    0.020
 TYE      CG     CD1       double      1.390    0.020
 TYE      CG     CD2       single      1.390    0.020
 TYE      CZ     OH        single      1.362    0.020
 TYE      HOH    OH        single      0.967    0.020
 TYE      CE1    CZ        double      1.390    0.020
 TYE      CE2    CZ        single      1.390    0.020
 TYE      CD1    CE1       single      1.390    0.020
 TYE      HD1    CD1       single      1.083    0.020
 TYE      CD2    CE2       double      1.390    0.020
 TYE      HD2    CD2       single      1.083    0.020
 TYE      HE1    CE1       single      1.083    0.020
 TYE      HE2    CE2       single      1.083    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
 TYE      HOH    OH     CZ      109.470    3.000
 TYE      OH     CZ     CE1     120.000    3.000
 TYE      OH     CZ     CE2     120.000    3.000
 TYE      CE1    CZ     CE2     120.000    3.000
 TYE      CZ     CE1    HE1     120.000    3.000
 TYE      CZ     CE1    CD1     120.000    3.000
 TYE      HE1    CE1    CD1     120.000    3.000
 TYE      CE1    CD1    HD1     120.000    3.000
 TYE      CE1    CD1    CG      120.000    3.000
 TYE      HD1    CD1    CG      120.000    3.000
 TYE      CZ     CE2    HE2     120.000    3.000
 TYE      CZ     CE2    CD2     120.000    3.000
 TYE      HE2    CE2    CD2     120.000    3.000
 TYE      CE2    CD2    HD2     120.000    3.000
 TYE      CE2    CD2    CG      120.000    3.000
 TYE      HD2    CD2    CG      120.000    3.000
 TYE      CD2    CG     CB      120.000    3.000
 TYE      CD2    CG     CD1     120.000    3.000
 TYE      CB     CG     CD1     120.000    3.000
 TYE      CG     CB     HB      109.470    3.000
 TYE      CG     CB     HBA     109.470    3.000
 TYE      CG     CB     CA      109.470    3.000
 TYE      HB     CB     HBA     107.900    3.000
 TYE      HB     CB     CA      109.470    3.000
 TYE      HBA    CB     CA      109.470    3.000
 TYE      CB     CA     HAA     108.340    3.000
 TYE      CB     CA     N       109.470    3.000
 TYE      CB     CA     C       109.470    3.000
 TYE      HAA    CA     N       109.470    3.000
 TYE      HAA    CA     C       108.340    3.000
 TYE      N      CA     C       109.470    3.000
 TYE      CA     N      HNA     120.000    3.000
 TYE      CA     N      HN      120.000    3.000
 TYE      HNA    N      HN      120.000    3.000
 TYE      CA     C      H       109.470    3.000
 TYE      CA     C      HA      109.470    3.000
 TYE      CA     C      O       109.470    3.000
 TYE      H      C      HA      107.900    3.000
 TYE      H      C      O       109.470    3.000
 TYE      HA     C      O       109.470    3.000
 TYE      C      O      HO      109.470    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
 TYE      var_1    HOH    OH     CZ     CE2       90.030   20.000   1
 TYE      CONST_1  OH     CZ     CE1    CD1      180.000    0.000   0
 TYE      CONST_2  CZ     CE1    CD1    CG         0.000    0.000   0
 TYE      CONST_3  OH     CZ     CE2    CD2      180.000    0.000   0
 TYE      CONST_4  CZ     CE2    CD2    CG         0.000    0.000   0
 TYE      CONST_5  CE2    CD2    CG     CB       180.000    0.000   0
 TYE      CONST_6  CD2    CG     CD1    CE1        0.000    0.000   0
 TYE      var_2    CD2    CG     CB     CA        90.009   20.000   2
 TYE      var_3    CG     CB     CA     C        175.046   20.000   3
 TYE      var_4    CB     CA     N      HN       -60.025   20.000   1
 TYE      var_5    CB     CA     C      O       -174.974   20.000   3
 TYE      var_6    CA     C      O      HO       179.980   20.000   1
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
 TYE      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
 TYE      plan-1    N         0.020
 TYE      plan-1    CA        0.020
 TYE      plan-1    HN        0.020
 TYE      plan-1    HNA       0.020
 TYE      plan-2    CG        0.020
 TYE      plan-2    CB        0.020
 TYE      plan-2    CD1       0.020
 TYE      plan-2    CD2       0.020
 TYE      plan-2    CZ        0.020
 TYE      plan-2    CE1       0.020
 TYE      plan-2    CE2       0.020
 TYE      plan-2    OH        0.020
 TYE      plan-2    HD1       0.020
 TYE      plan-2    HD2       0.020
 TYE      plan-2    HE1       0.020
 TYE      plan-2    HE2       0.020
# ------------------------------------------------------
