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
AHL      AHL 'N-HYDROXY-L-ARGININAMIDE            ' non-polymer        28  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AHL
#
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
 AHL           O1     O    O         0.000      0.000    0.000    0.000
 AHL           C      C    C         0.000     -0.845   -0.349    0.797
 AHL           N2     N    NH1       0.000     -0.655   -1.456    1.541
 AHL           HN2    H    H         0.000     -1.359   -1.746    2.204
 AHL           O2     O    OH1       0.000      0.532   -2.214    1.391
 AHL           HO2    H    H         0.000      0.676   -3.012    1.925
 AHL           CA     C    CH1       0.000     -2.109    0.457    0.956
 AHL           HA     H    H         0.000     -2.377    0.512    2.020
 AHL           N1     N    NH2       0.000     -1.893    1.813    0.434
 AHL           HN12   H    H         0.000     -2.520    2.199   -0.263
 AHL           HN11   H    H         0.000     -1.117    2.373    0.767
 AHL           CB     C    CH2       0.000     -3.243   -0.214    0.178
 AHL           HB1    H    H         0.000     -3.343   -1.251    0.505
 AHL           HB2    H    H         0.000     -3.015   -0.190   -0.889
 AHL           CG     C    CH2       0.000     -4.553    0.533    0.438
 AHL           HG1    H    H         0.000     -4.450    1.570    0.112
 AHL           HG2    H    H         0.000     -4.778    0.510    1.507
 AHL           CD     C    CH2       0.000     -5.686   -0.139   -0.339
 AHL           HD1    H    H         0.000     -5.786   -1.176   -0.012
 AHL           HD2    H    H         0.000     -5.458   -0.115   -1.407
 AHL           NE     N    NH1       0.000     -6.940    0.577   -0.089
 AHL           HNE    H    H         0.000     -6.950    1.382    0.522
 AHL           CZ     C    C         0.000     -8.104    0.152   -0.685
 AHL           NH2    N    N         0.000     -9.220    0.789   -0.462
 AHL           HNH2   H    H         0.000    -10.041    0.503   -0.872
 AHL           NH1    N    NH2       0.000     -8.091   -0.942   -1.516
 AHL           HH12   H    H         0.000     -7.227   -1.448   -1.698
 AHL           HH11   H    H         0.000     -8.946   -1.267   -1.963
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
 AHL      O1     n/a    C      START
 AHL      C      O1     CA     .
 AHL      N2     C      O2     .
 AHL      HN2    N2     .      .
 AHL      O2     N2     HO2    .
 AHL      HO2    O2     .      .
 AHL      CA     C      CB     .
 AHL      HA     CA     .      .
 AHL      N1     CA     HN11   .
 AHL      HN12   N1     .      .
 AHL      HN11   N1     .      .
 AHL      CB     CA     CG     .
 AHL      HB1    CB     .      .
 AHL      HB2    CB     .      .
 AHL      CG     CB     CD     .
 AHL      HG1    CG     .      .
 AHL      HG2    CG     .      .
 AHL      CD     CG     NE     .
 AHL      HD1    CD     .      .
 AHL      HD2    CD     .      .
 AHL      NE     CD     CZ     .
 AHL      HNE    NE     .      .
 AHL      CZ     NE     NH1    .
 AHL      NH2    CZ     HNH2   .
 AHL      HNH2   NH2    .      .
 AHL      NH1    CZ     HH11   .
 AHL      HH12   NH1    .      .
 AHL      HH11   NH1    .      END
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
 AHL      N1     CA        single      1.450    0.020
 AHL      HN11   N1        single      1.010    0.020
 AHL      HN12   N1        single      1.010    0.020
 AHL      CB     CA        single      1.524    0.020
 AHL      CA     C         single      1.500    0.020
 AHL      HA     CA        single      1.099    0.020
 AHL      CG     CB        single      1.524    0.020
 AHL      HB1    CB        single      1.092    0.020
 AHL      HB2    CB        single      1.092    0.020
 AHL      CD     CG        single      1.524    0.020
 AHL      HG1    CG        single      1.092    0.020
 AHL      HG2    CG        single      1.092    0.020
 AHL      NE     CD        single      1.450    0.020
 AHL      HD1    CD        single      1.092    0.020
 AHL      HD2    CD        single      1.092    0.020
 AHL      CZ     NE        single      1.330    0.020
 AHL      HNE    NE        single      1.010    0.020
 AHL      NH1    CZ        single      1.332    0.020
 AHL      NH2    CZ        double      1.260    0.020
 AHL      HH11   NH1       single      1.010    0.020
 AHL      HH12   NH1       single      1.010    0.020
 AHL      HNH2   NH2       single      0.954    0.020
 AHL      C      O1        double      1.220    0.020
 AHL      N2     C         single      1.330    0.020
 AHL      O2     N2        single      1.392    0.020
 AHL      HN2    N2        single      1.010    0.020
 AHL      HO2    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
 AHL      O1     C      N2      123.000    3.000
 AHL      O1     C      CA      120.500    3.000
 AHL      N2     C      CA      116.500    3.000
 AHL      C      N2     HN2     120.000    3.000
 AHL      C      N2     O2      120.000    3.000
 AHL      HN2    N2     O2      120.200    3.000
 AHL      N2     O2     HO2     120.000    3.000
 AHL      C      CA     HA      108.810    3.000
 AHL      C      CA     N1      109.470    3.000
 AHL      C      CA     CB      109.470    3.000
 AHL      HA     CA     N1      109.470    3.000
 AHL      HA     CA     CB      108.340    3.000
 AHL      N1     CA     CB      109.470    3.000
 AHL      CA     N1     HN12    120.000    3.000
 AHL      CA     N1     HN11    120.000    3.000
 AHL      HN12   N1     HN11    120.000    3.000
 AHL      CA     CB     HB1     109.470    3.000
 AHL      CA     CB     HB2     109.470    3.000
 AHL      CA     CB     CG      111.000    3.000
 AHL      HB1    CB     HB2     107.900    3.000
 AHL      HB1    CB     CG      109.470    3.000
 AHL      HB2    CB     CG      109.470    3.000
 AHL      CB     CG     HG1     109.470    3.000
 AHL      CB     CG     HG2     109.470    3.000
 AHL      CB     CG     CD      111.000    3.000
 AHL      HG1    CG     HG2     107.900    3.000
 AHL      HG1    CG     CD      109.470    3.000
 AHL      HG2    CG     CD      109.470    3.000
 AHL      CG     CD     HD1     109.470    3.000
 AHL      CG     CD     HD2     109.470    3.000
 AHL      CG     CD     NE      112.000    3.000
 AHL      HD1    CD     HD2     107.900    3.000
 AHL      HD1    CD     NE      109.470    3.000
 AHL      HD2    CD     NE      109.470    3.000
 AHL      CD     NE     HNE     118.500    3.000
 AHL      CD     NE     CZ      121.500    3.000
 AHL      HNE    NE     CZ      120.000    3.000
 AHL      NE     CZ     NH2     120.000    3.000
 AHL      NE     CZ     NH1     120.000    3.000
 AHL      NH2    CZ     NH1     120.000    3.000
 AHL      CZ     NH2    HNH2    120.000    3.000
 AHL      CZ     NH1    HH12    120.000    3.000
 AHL      CZ     NH1    HH11    120.000    3.000
 AHL      HH12   NH1    HH11    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
 AHL      CONST_1  O1     C      N2     O2         0.000    0.000   0
 AHL      var_1    C      N2     O2     HO2      179.947   20.000   1
 AHL      var_2    O1     C      CA     CB       100.007   20.000   3
 AHL      var_3    C      CA     N1     HN11     -53.792   20.000   1
 AHL      var_4    C      CA     CB     CG       175.068   20.000   3
 AHL      var_5    CA     CB     CG     CD      -179.974   20.000   3
 AHL      var_6    CB     CG     CD     NE       179.970   20.000   3
 AHL      var_7    CG     CD     NE     CZ       179.999   20.000   3
 AHL      CONST_2  CD     NE     CZ     NH1        0.000    0.000   0
 AHL      CONST_3  NE     CZ     NH2    HNH2     180.000    0.000   0
 AHL      CONST_4  NE     CZ     NH1    HH11     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
 AHL      chir_01  CA     N1     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
 AHL      plan-1    N1        0.020
 AHL      plan-1    CA        0.020
 AHL      plan-1    HN11      0.020
 AHL      plan-1    HN12      0.020
 AHL      plan-2    NE        0.020
 AHL      plan-2    CD        0.020
 AHL      plan-2    CZ        0.020
 AHL      plan-2    HNE       0.020
 AHL      plan-3    CZ        0.020
 AHL      plan-3    NE        0.020
 AHL      plan-3    NH1       0.020
 AHL      plan-3    NH2       0.020
 AHL      plan-3    HNH2      0.020
 AHL      plan-3    HNE       0.020
 AHL      plan-3    HH12      0.020
 AHL      plan-3    HH11      0.020
 AHL      plan-4    NH1       0.020
 AHL      plan-4    CZ        0.020
 AHL      plan-4    HH11      0.020
 AHL      plan-4    HH12      0.020
 AHL      plan-5    C         0.020
 AHL      plan-5    CA        0.020
 AHL      plan-5    O1        0.020
 AHL      plan-5    N2        0.020
 AHL      plan-5    HN2       0.020
 AHL      plan-6    N2        0.020
 AHL      plan-6    C         0.020
 AHL      plan-6    O2        0.020
 AHL      plan-6    HN2       0.020
# ------------------------------------------------------
