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
INF      INF 'D-[(N-HYDROXYAMINO)CARBONYL]PHENYLAL' non-polymer        27  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_INF
#
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
 INF           O1     O    O         0.000      0.000    0.000    0.000
 INF           C1     C    C         0.000     -0.596   -0.999    0.352
 INF           N2     N    NH1       0.000      0.072   -2.006    0.950
 INF           H2N    H    H         0.000     -0.423   -2.836    1.244
 INF           O2     O    OH1       0.000      1.466   -1.901    1.168
 INF           H2O    H    H         0.000      1.952   -2.623    1.599
 INF           N      N    NH1       0.000     -1.923   -1.100    0.144
 INF           H      H    H         0.000     -2.418   -1.930    0.437
 INF           CA     C    CH1       0.000     -2.648   -0.007   -0.505
 INF           HA     H    H         0.000     -2.154    0.948   -0.275
 INF           C      C    C         0.000     -2.653   -0.222   -1.997
 INF           OXT    O    OC       -0.500     -2.624   -1.384   -2.460
 INF           O      O    OC       -0.500     -2.685    0.759   -2.772
 INF           CB     C    CH2       0.000     -4.088    0.028    0.009
 INF           HB1    H    H         0.000     -4.579   -0.920   -0.221
 INF           HB2    H    H         0.000     -4.628    0.844   -0.477
 INF           CG     C    CR6       0.000     -4.083    0.245    1.501
 INF           CD2    C    CR16      0.000     -4.053   -0.840    2.355
 INF           HD2    H    H         0.000     -4.036   -1.846    1.954
 INF           CE2    C    CR16      0.000     -4.044   -0.641    3.724
 INF           HE2    H    H         0.000     -4.013   -1.491    4.395
 INF           CZ     C    CR16      0.000     -4.074    0.642    4.235
 INF           HZ     H    H         0.000     -4.071    0.798    5.307
 INF           CE1    C    CR16      0.000     -4.109    1.726    3.381
 INF           HE1    H    H         0.000     -4.134    2.731    3.783
 INF           CD1    C    CR16      0.000     -4.114    1.528    2.013
 INF           HD1    H    H         0.000     -4.141    2.378    1.342
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
 INF      O1     n/a    C1     START
 INF      C1     O1     N      .
 INF      N2     C1     O2     .
 INF      H2N    N2     .      .
 INF      O2     N2     H2O    .
 INF      H2O    O2     .      .
 INF      N      C1     CA     .
 INF      H      N      .      .
 INF      CA     N      CB     .
 INF      HA     CA     .      .
 INF      C      CA     O      .
 INF      OXT    C      .      .
 INF      O      C      .      .
 INF      CB     CA     CG     .
 INF      HB1    CB     .      .
 INF      HB2    CB     .      .
 INF      CG     CB     CD2    .
 INF      CD2    CG     CE2    .
 INF      HD2    CD2    .      .
 INF      CE2    CD2    CZ     .
 INF      HE2    CE2    .      .
 INF      CZ     CE2    CE1    .
 INF      HZ     CZ     .      .
 INF      CE1    CZ     CD1    .
 INF      HE1    CE1    .      .
 INF      CD1    CE1    HD1    .
 INF      HD1    CD1    .      END
 INF      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
 INF      CA     N         single      1.450    0.020
 INF      N      C1        single      1.330    0.020
 INF      H      N         single      1.010    0.020
 INF      C      CA        single      1.500    0.020
 INF      CB     CA        single      1.524    0.020
 INF      HA     CA        single      1.099    0.020
 INF      O      C         deloc       1.250    0.020
 INF      OXT    C         deloc       1.250    0.020
 INF      CG     CB        single      1.511    0.020
 INF      HB1    CB        single      1.092    0.020
 INF      HB2    CB        single      1.092    0.020
 INF      CG     CD1       double      1.390    0.020
 INF      CD2    CG        single      1.390    0.020
 INF      CD1    CE1       single      1.390    0.020
 INF      HD1    CD1       single      1.083    0.020
 INF      CE2    CD2       double      1.390    0.020
 INF      HD2    CD2       single      1.083    0.020
 INF      CE1    CZ        double      1.390    0.020
 INF      HE1    CE1       single      1.083    0.020
 INF      CZ     CE2       single      1.390    0.020
 INF      HE2    CE2       single      1.083    0.020
 INF      HZ     CZ        single      1.083    0.020
 INF      N2     C1        single      1.330    0.020
 INF      C1     O1        double      1.220    0.020
 INF      O2     N2        single      1.392    0.020
 INF      H2N    N2        single      1.010    0.020
 INF      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
 INF      O1     C1     N2      123.000    3.000
 INF      O1     C1     N       123.000    3.000
 INF      N2     C1     N       120.000    3.000
 INF      C1     N2     H2N     120.000    3.000
 INF      C1     N2     O2      120.000    3.000
 INF      H2N    N2     O2      120.200    3.000
 INF      N2     O2     H2O     120.000    3.000
 INF      C1     N      H       120.000    3.000
 INF      C1     N      CA      121.500    3.000
 INF      H      N      CA      118.500    3.000
 INF      N      CA     HA      108.550    3.000
 INF      N      CA     C       111.600    3.000
 INF      N      CA     CB      110.000    3.000
 INF      HA     CA     C       108.810    3.000
 INF      HA     CA     CB      108.340    3.000
 INF      C      CA     CB      109.470    3.000
 INF      CA     C      OXT     118.500    3.000
 INF      CA     C      O       118.500    3.000
 INF      OXT    C      O       123.000    3.000
 INF      CA     CB     HB1     109.470    3.000
 INF      CA     CB     HB2     109.470    3.000
 INF      CA     CB     CG      109.470    3.000
 INF      HB1    CB     HB2     107.900    3.000
 INF      HB1    CB     CG      109.470    3.000
 INF      HB2    CB     CG      109.470    3.000
 INF      CB     CG     CD2     120.000    3.000
 INF      CB     CG     CD1     120.000    3.000
 INF      CD2    CG     CD1     120.000    3.000
 INF      CG     CD2    HD2     120.000    3.000
 INF      CG     CD2    CE2     120.000    3.000
 INF      HD2    CD2    CE2     120.000    3.000
 INF      CD2    CE2    HE2     120.000    3.000
 INF      CD2    CE2    CZ      120.000    3.000
 INF      HE2    CE2    CZ      120.000    3.000
 INF      CE2    CZ     HZ      120.000    3.000
 INF      CE2    CZ     CE1     120.000    3.000
 INF      HZ     CZ     CE1     120.000    3.000
 INF      CZ     CE1    HE1     120.000    3.000
 INF      CZ     CE1    CD1     120.000    3.000
 INF      HE1    CE1    CD1     120.000    3.000
 INF      CE1    CD1    HD1     120.000    3.000
 INF      CE1    CD1    CG      120.000    3.000
 INF      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
 INF      CONST_1  O1     C1     N2     O2         0.000    0.000   0
 INF      var_1    C1     N2     O2     H2O     -179.972   20.000   1
 INF      CONST_2  O1     C1     N      CA         0.000    0.000   0
 INF      var_2    C1     N      CA     CB      -150.035   20.000   3
 INF      var_3    N      CA     C      O       -149.987   20.000   3
 INF      var_4    N      CA     CB     CG        59.967   20.000   3
 INF      var_5    CA     CB     CG     CD2      -90.247   20.000   2
 INF      CONST_3  CB     CG     CD1    CE1      180.000    0.000   0
 INF      CONST_4  CB     CG     CD2    CE2      180.000    0.000   0
 INF      CONST_5  CG     CD2    CE2    CZ         0.000    0.000   0
 INF      CONST_6  CD2    CE2    CZ     CE1        0.000    0.000   0
 INF      CONST_7  CE2    CZ     CE1    CD1        0.000    0.000   0
 INF      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
 INF      chir_01  CA     N      C      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
 INF      plan-1    N         0.020
 INF      plan-1    CA        0.020
 INF      plan-1    C1        0.020
 INF      plan-1    H         0.020
 INF      plan-2    C         0.020
 INF      plan-2    CA        0.020
 INF      plan-2    O         0.020
 INF      plan-2    OXT       0.020
 INF      plan-3    CG        0.020
 INF      plan-3    CB        0.020
 INF      plan-3    CD1       0.020
 INF      plan-3    CD2       0.020
 INF      plan-3    CE1       0.020
 INF      plan-3    CE2       0.020
 INF      plan-3    CZ        0.020
 INF      plan-3    HD1       0.020
 INF      plan-3    HD2       0.020
 INF      plan-3    HE1       0.020
 INF      plan-3    HE2       0.020
 INF      plan-3    HZ        0.020
 INF      plan-4    C1        0.020
 INF      plan-4    N         0.020
 INF      plan-4    N2        0.020
 INF      plan-4    O1        0.020
 INF      plan-4    H         0.020
 INF      plan-4    H2N       0.020
 INF      plan-5    N2        0.020
 INF      plan-5    C1        0.020
 INF      plan-5    O2        0.020
 INF      plan-5    H2N       0.020
# ------------------------------------------------------
