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
AKL      AKL '3-AMINO-5-CHLORO-4-OXOPENTANOIC ACID' non-polymer        17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AKL
#
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
 AKL           CL1    CL   CL        0.000      0.000    0.000    0.000
 AKL           CM     C    CH2       0.000     -1.128   -0.060   -1.357
 AKL           HM1    H    H         0.000     -2.145    0.138   -1.010
 AKL           HM2    H    H         0.000     -1.092   -1.042   -1.833
 AKL           C      C    C         0.000     -0.720    0.998   -2.351
 AKL           O      O    O         0.000     -1.174    2.140   -2.274
 AKL           CA     C    CH1       0.000      0.260    0.583   -3.445
 AKL           HA     H    H         0.000      0.919   -0.212   -3.070
 AKL           N      N    NH2       0.000     -0.562    0.069   -4.537
 AKL           H2     H    H         0.000     -0.475   -0.896   -4.829
 AKL           H      H    H         0.000     -1.223    0.676   -5.006
 AKL           CB     C    CH2       0.000      1.102    1.763   -3.932
 AKL           HB2    H    H         0.000      0.433    2.542   -4.303
 AKL           HB3    H    H         0.000      1.747    1.422   -4.745
 AKL           CG     C    C         0.000      1.950    2.315   -2.812
 AKL           OD2    O    OC       -0.500      1.677    3.505   -2.539
 AKL           OD1    O    OC       -0.500      2.815    1.651   -2.199
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
 AKL      CL1    n/a    CM     START
 AKL      CM     CL1    C      .
 AKL      HM1    CM     .      .
 AKL      HM2    CM     .      .
 AKL      C      CM     CA     .
 AKL      O      C      .      .
 AKL      CA     C      CB     .
 AKL      HA     CA     .      .
 AKL      N      CA     H      .
 AKL      H2     N      .      .
 AKL      H      N      .      .
 AKL      CB     CA     CG     .
 AKL      HB2    CB     .      .
 AKL      HB3    CB     .      .
 AKL      CG     CB     OD1    .
 AKL      OD2    CG     .      .
 AKL      OD1    CG     .      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
 AKL      N      CA        single      1.450    0.020
 AKL      H      N         single      1.010    0.020
 AKL      H2     N         single      1.010    0.020
 AKL      CB     CA        single      1.524    0.020
 AKL      CA     C         single      1.500    0.020
 AKL      HA     CA        single      1.099    0.020
 AKL      CG     CB        single      1.510    0.020
 AKL      HB2    CB        single      1.092    0.020
 AKL      HB3    CB        single      1.092    0.020
 AKL      OD2    CG        deloc       1.250    0.020
 AKL      OD1    CG        deloc       1.250    0.020
 AKL      O      C         double      1.220    0.020
 AKL      C      CM        single      1.510    0.020
 AKL      CM     CL1       single      1.790    0.020
 AKL      HM1    CM        single      1.092    0.020
 AKL      HM2    CM        single      1.092    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
 AKL      CL1    CM     HM1     109.500    3.000
 AKL      CL1    CM     HM2     109.500    3.000
 AKL      CL1    CM     C       109.500    3.000
 AKL      HM1    CM     HM2     107.900    3.000
 AKL      HM1    CM     C       109.470    3.000
 AKL      HM2    CM     C       109.470    3.000
 AKL      CM     C      O       120.500    3.000
 AKL      CM     C      CA      120.000    3.000
 AKL      O      C      CA      120.500    3.000
 AKL      C      CA     HA      108.810    3.000
 AKL      C      CA     N       109.470    3.000
 AKL      C      CA     CB      109.470    3.000
 AKL      HA     CA     N       109.470    3.000
 AKL      HA     CA     CB      108.340    3.000
 AKL      N      CA     CB      109.470    3.000
 AKL      CA     N      H2      120.000    3.000
 AKL      CA     N      H       120.000    3.000
 AKL      H2     N      H       120.000    3.000
 AKL      CA     CB     HB2     109.470    3.000
 AKL      CA     CB     HB3     109.470    3.000
 AKL      CA     CB     CG      109.470    3.000
 AKL      HB2    CB     HB3     107.900    3.000
 AKL      HB2    CB     CG      109.470    3.000
 AKL      HB3    CB     CG      109.470    3.000
 AKL      CB     CG     OD2     118.500    3.000
 AKL      CB     CG     OD1     118.500    3.000
 AKL      OD2    CG     OD1     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
 AKL      var_1    CL1    CM     C      CA        90.589   20.000   3
 AKL      var_2    CM     C      CA     CB      -152.224   20.000   3
 AKL      var_3    C      CA     N      H         62.423   20.000   1
 AKL      var_4    C      CA     CB     CG        62.319   20.000   3
 AKL      var_5    CA     CB     CG     OD1       60.497   20.000   3
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
 AKL      chir_01  CA     N      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
 AKL      plan-1    N         0.020
 AKL      plan-1    CA        0.020
 AKL      plan-1    H         0.020
 AKL      plan-1    H2        0.020
 AKL      plan-2    CG        0.020
 AKL      plan-2    CB        0.020
 AKL      plan-2    OD2       0.020
 AKL      plan-2    OD1       0.020
 AKL      plan-3    C         0.020
 AKL      plan-3    CA        0.020
 AKL      plan-3    O         0.020
 AKL      plan-3    CM        0.020
# ------------------------------------------------------
