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
LHY      LHY 'L-[(N-HYDROXYAMINO)CARBONYL]PHENYLAL' non-polymer        27  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LHY
#
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
 LHY           O1     O    O         0.000      0.000    0.000    0.000
 LHY           C1     C    C         0.000     -0.596   -1.000   -0.352
 LHY           N2     N    NH1       0.000      0.071   -2.007   -0.949
 LHY           H2N    H    H         0.000     -0.424   -2.837   -1.241
 LHY           O2     O    OH1       0.000      1.466   -1.901   -1.167
 LHY           H2O    H    H         0.000      1.952   -2.623   -1.598
 LHY           N      N    NH1       0.000     -1.923   -1.101   -0.144
 LHY           H      H    H         0.000     -2.418   -1.931   -0.436
 LHY           CA     C    CH1       0.000     -2.649   -0.007    0.505
 LHY           HA     H    H         0.000     -2.154    0.947    0.275
 LHY           C      C    C         0.000     -2.653   -0.223    1.997
 LHY           OXT    O    OC       -0.500     -2.625   -1.384    2.460
 LHY           O      O    OC       -0.500     -2.686    0.759    2.771
 LHY           CB     C    CH2       0.000     -4.088    0.028   -0.009
 LHY           HB1    H    H         0.000     -4.628    0.844    0.477
 LHY           HB2    H    H         0.000     -4.579   -0.919    0.221
 LHY           CG     C    CR6       0.000     -4.083    0.245   -1.501
 LHY           CD2    C    CR16      0.000     -4.119    1.528   -2.014
 LHY           HD2    H    H         0.000     -4.155    2.378   -1.344
 LHY           CE2    C    CR16      0.000     -4.110    1.726   -3.382
 LHY           HE2    H    H         0.000     -4.132    2.731   -3.784
 LHY           CZ     C    CR16      0.000     -4.074    0.641   -4.236
 LHY           HZ     H    H         0.000     -4.071    0.796   -5.308
 LHY           CE1    C    CR16      0.000     -4.043   -0.642   -3.723
 LHY           HE1    H    H         0.000     -4.014   -1.492   -4.394
 LHY           CD1    C    CR16      0.000     -4.048   -0.840   -2.356
 LHY           HD1    H    H         0.000     -4.025   -1.846   -1.954
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
 LHY      O1     n/a    C1     START
 LHY      C1     O1     N      .
 LHY      N2     C1     O2     .
 LHY      H2N    N2     .      .
 LHY      O2     N2     H2O    .
 LHY      H2O    O2     .      .
 LHY      N      C1     CA     .
 LHY      H      N      .      .
 LHY      CA     N      CB     .
 LHY      HA     CA     .      .
 LHY      C      CA     O      .
 LHY      OXT    C      .      .
 LHY      O      C      .      .
 LHY      CB     CA     CG     .
 LHY      HB1    CB     .      .
 LHY      HB2    CB     .      .
 LHY      CG     CB     CD2    .
 LHY      CD2    CG     CE2    .
 LHY      HD2    CD2    .      .
 LHY      CE2    CD2    CZ     .
 LHY      HE2    CE2    .      .
 LHY      CZ     CE2    CE1    .
 LHY      HZ     CZ     .      .
 LHY      CE1    CZ     CD1    .
 LHY      HE1    CE1    .      .
 LHY      CD1    CE1    HD1    .
 LHY      HD1    CD1    .      END
 LHY      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
 LHY      CA     N         single      1.450    0.020
 LHY      N      C1        single      1.330    0.020
 LHY      H      N         single      1.010    0.020
 LHY      C      CA        single      1.500    0.020
 LHY      CB     CA        single      1.524    0.020
 LHY      HA     CA        single      1.099    0.020
 LHY      O      C         deloc       1.250    0.020
 LHY      OXT    C         deloc       1.250    0.020
 LHY      CG     CB        single      1.511    0.020
 LHY      HB1    CB        single      1.092    0.020
 LHY      HB2    CB        single      1.092    0.020
 LHY      CG     CD1       double      1.390    0.020
 LHY      CD2    CG        single      1.390    0.020
 LHY      CD1    CE1       single      1.390    0.020
 LHY      HD1    CD1       single      1.083    0.020
 LHY      CE2    CD2       double      1.390    0.020
 LHY      HD2    CD2       single      1.083    0.020
 LHY      CE1    CZ        double      1.390    0.020
 LHY      HE1    CE1       single      1.083    0.020
 LHY      CZ     CE2       single      1.390    0.020
 LHY      HE2    CE2       single      1.083    0.020
 LHY      HZ     CZ        single      1.083    0.020
 LHY      C1     O1        double      1.220    0.020
 LHY      N2     C1        single      1.330    0.020
 LHY      O2     N2        single      1.392    0.020
 LHY      H2N    N2        single      1.010    0.020
 LHY      H2O    O2        single      0.967    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
 LHY      O1     C1     N2      123.000    3.000
 LHY      O1     C1     N       123.000    3.000
 LHY      N2     C1     N       120.000    3.000
 LHY      C1     N2     H2N     120.000    3.000
 LHY      C1     N2     O2      120.000    3.000
 LHY      H2N    N2     O2      120.200    3.000
 LHY      N2     O2     H2O     120.000    3.000
 LHY      C1     N      H       120.000    3.000
 LHY      C1     N      CA      121.500    3.000
 LHY      H      N      CA      118.500    3.000
 LHY      N      CA     HA      108.550    3.000
 LHY      N      CA     C       111.600    3.000
 LHY      N      CA     CB      110.000    3.000
 LHY      HA     CA     C       108.810    3.000
 LHY      HA     CA     CB      108.340    3.000
 LHY      C      CA     CB      109.470    3.000
 LHY      CA     C      OXT     118.500    3.000
 LHY      CA     C      O       118.500    3.000
 LHY      OXT    C      O       123.000    3.000
 LHY      CA     CB     HB1     109.470    3.000
 LHY      CA     CB     HB2     109.470    3.000
 LHY      CA     CB     CG      109.470    3.000
 LHY      HB1    CB     HB2     107.900    3.000
 LHY      HB1    CB     CG      109.470    3.000
 LHY      HB2    CB     CG      109.470    3.000
 LHY      CB     CG     CD2     120.000    3.000
 LHY      CB     CG     CD1     120.000    3.000
 LHY      CD2    CG     CD1     120.000    3.000
 LHY      CG     CD2    HD2     120.000    3.000
 LHY      CG     CD2    CE2     120.000    3.000
 LHY      HD2    CD2    CE2     120.000    3.000
 LHY      CD2    CE2    HE2     120.000    3.000
 LHY      CD2    CE2    CZ      120.000    3.000
 LHY      HE2    CE2    CZ      120.000    3.000
 LHY      CE2    CZ     HZ      120.000    3.000
 LHY      CE2    CZ     CE1     120.000    3.000
 LHY      HZ     CZ     CE1     120.000    3.000
 LHY      CZ     CE1    HE1     120.000    3.000
 LHY      CZ     CE1    CD1     120.000    3.000
 LHY      HE1    CE1    CD1     120.000    3.000
 LHY      CE1    CD1    HD1     120.000    3.000
 LHY      CE1    CD1    CG      120.000    3.000
 LHY      HD1    CD1    CG      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
 LHY      CONST_1  O1     C1     N2     O2         0.000    0.000   0
 LHY      var_1    C1     N2     O2     H2O     -179.944   20.000   1
 LHY      CONST_2  O1     C1     N      CA         0.000    0.000   0
 LHY      var_2    C1     N      CA     CB       149.978   20.000   3
 LHY      var_3    N      CA     C      O        149.997   20.000   3
 LHY      var_4    N      CA     CB     CG       -59.990   20.000   3
 LHY      var_5    CA     CB     CG     CD2      -90.300   20.000   2
 LHY      CONST_3  CB     CG     CD1    CE1      180.000    0.000   0
 LHY      CONST_4  CB     CG     CD2    CE2      180.000    0.000   0
 LHY      CONST_5  CG     CD2    CE2    CZ         0.000    0.000   0
 LHY      CONST_6  CD2    CE2    CZ     CE1        0.000    0.000   0
 LHY      CONST_7  CE2    CZ     CE1    CD1        0.000    0.000   0
 LHY      CONST_8  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
 LHY      chir_01  CA     N      C      CB        positiv
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
 LHY      plan-1    N         0.020
 LHY      plan-1    CA        0.020
 LHY      plan-1    C1        0.020
 LHY      plan-1    H         0.020
 LHY      plan-2    C         0.020
 LHY      plan-2    CA        0.020
 LHY      plan-2    O         0.020
 LHY      plan-2    OXT       0.020
 LHY      plan-3    CG        0.020
 LHY      plan-3    CB        0.020
 LHY      plan-3    CD1       0.020
 LHY      plan-3    CD2       0.020
 LHY      plan-3    CE1       0.020
 LHY      plan-3    CE2       0.020
 LHY      plan-3    CZ        0.020
 LHY      plan-3    HD1       0.020
 LHY      plan-3    HD2       0.020
 LHY      plan-3    HE1       0.020
 LHY      plan-3    HE2       0.020
 LHY      plan-3    HZ        0.020
 LHY      plan-4    C1        0.020
 LHY      plan-4    N         0.020
 LHY      plan-4    O1        0.020
 LHY      plan-4    N2        0.020
 LHY      plan-4    H         0.020
 LHY      plan-4    H2N       0.020
 LHY      plan-5    N2        0.020
 LHY      plan-5    C1        0.020
 LHY      plan-5    O2        0.020
 LHY      plan-5    H2N       0.020
# ------------------------------------------------------
