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
ACL      ACL 'DEOXY-CHLOROMETHYL-ARGININE         ' non-polymer        28  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACL
#
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
 ACL           CL     CL   CL        0.000      0.000    0.000    0.000
 ACL           CM     C    CH2       0.000     -1.541    0.811   -0.465
 ACL           HM1    H    H         0.000     -1.318    1.766   -0.946
 ACL           HM2    H    H         0.000     -2.143    0.987    0.429
 ACL           C      C    C         0.000     -2.304   -0.068   -1.421
 ACL           O      O    O         0.000     -1.849   -1.136   -1.752
 ACL           CA     C    CH1       0.000     -3.635    0.384   -1.963
 ACL           HA     H    H         0.000     -3.652    1.481   -2.023
 ACL           N      N    NH2       0.000     -3.836   -0.182   -3.303
 ACL           H2     H    H         0.000     -3.963    0.428   -4.102
 ACL           H      H    H         0.000     -3.850   -1.186   -3.438
 ACL           CB     C    CH2       0.000     -4.754   -0.092   -1.034
 ACL           HB2    H    H         0.000     -4.603    0.330   -0.038
 ACL           HB3    H    H         0.000     -4.735   -1.182   -0.972
 ACL           CG     C    CH2       0.000     -6.104    0.366   -1.584
 ACL           HG2    H    H         0.000     -6.251   -0.056   -2.581
 ACL           HG3    H    H         0.000     -6.119    1.456   -1.646
 ACL           CD     C    CH2       0.000     -7.222   -0.110   -0.656
 ACL           HD2    H    H         0.000     -7.071    0.311    0.340
 ACL           HD3    H    H         0.000     -7.204   -1.200   -0.596
 ACL           NE     N    NH1       0.000     -8.516    0.329   -1.182
 ACL           HE     H    H         0.000     -8.557    0.863   -2.039
 ACL           CZ     C    C         0.000     -9.674    0.017   -0.513
 ACL           NH2    N    NH2       0.000    -10.889    0.428   -1.006
 ACL           HH22   H    H         0.000    -10.945    0.967   -1.868
 ACL           HH21   H    H         0.000    -11.753    0.202   -0.518
 ACL           NH1    N    N         0.000     -9.621   -0.673    0.593
 ACL           HH1    H    H         0.000    -10.424   -0.899    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
 ACL      CL     n/a    CM     START
 ACL      CM     CL     C      .
 ACL      HM1    CM     .      .
 ACL      HM2    CM     .      .
 ACL      C      CM     CA     .
 ACL      O      C      .      .
 ACL      CA     C      CB     .
 ACL      HA     CA     .      .
 ACL      N      CA     H      .
 ACL      H2     N      .      .
 ACL      H      N      .      .
 ACL      CB     CA     CG     .
 ACL      HB2    CB     .      .
 ACL      HB3    CB     .      .
 ACL      CG     CB     CD     .
 ACL      HG2    CG     .      .
 ACL      HG3    CG     .      .
 ACL      CD     CG     NE     .
 ACL      HD2    CD     .      .
 ACL      HD3    CD     .      .
 ACL      NE     CD     CZ     .
 ACL      HE     NE     .      .
 ACL      CZ     NE     NH1    .
 ACL      NH2    CZ     HH21   .
 ACL      HH22   NH2    .      .
 ACL      HH21   NH2    .      .
 ACL      NH1    CZ     HH1    .
 ACL      HH1    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
 ACL      N      CA        single      1.450    0.020
 ACL      H      N         single      1.010    0.020
 ACL      H2     N         single      1.010    0.020
 ACL      CB     CA        single      1.524    0.020
 ACL      CA     C         single      1.500    0.020
 ACL      HA     CA        single      1.099    0.020
 ACL      CG     CB        single      1.524    0.020
 ACL      HB2    CB        single      1.092    0.020
 ACL      HB3    CB        single      1.092    0.020
 ACL      CD     CG        single      1.524    0.020
 ACL      HG2    CG        single      1.092    0.020
 ACL      HG3    CG        single      1.092    0.020
 ACL      NE     CD        single      1.450    0.020
 ACL      HD2    CD        single      1.092    0.020
 ACL      HD3    CD        single      1.092    0.020
 ACL      CZ     NE        single      1.330    0.020
 ACL      HE     NE        single      1.010    0.020
 ACL      NH1    CZ        double      1.260    0.020
 ACL      NH2    CZ        single      1.332    0.020
 ACL      HH1    NH1       single      0.954    0.020
 ACL      HH21   NH2       single      1.010    0.020
 ACL      HH22   NH2       single      1.010    0.020
 ACL      O      C         double      1.220    0.020
 ACL      C      CM        single      1.510    0.020
 ACL      CM     CL        single      1.790    0.020
 ACL      HM1    CM        single      1.092    0.020
 ACL      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
 ACL      CL     CM     HM1     109.500    3.000
 ACL      CL     CM     HM2     109.500    3.000
 ACL      CL     CM     C       109.500    3.000
 ACL      HM1    CM     HM2     107.900    3.000
 ACL      HM1    CM     C       109.470    3.000
 ACL      HM2    CM     C       109.470    3.000
 ACL      CM     C      O       120.500    3.000
 ACL      CM     C      CA      120.000    3.000
 ACL      O      C      CA      120.500    3.000
 ACL      C      CA     HA      108.810    3.000
 ACL      C      CA     N       109.470    3.000
 ACL      C      CA     CB      109.470    3.000
 ACL      HA     CA     N       109.470    3.000
 ACL      HA     CA     CB      108.340    3.000
 ACL      N      CA     CB      109.470    3.000
 ACL      CA     N      H2      120.000    3.000
 ACL      CA     N      H       120.000    3.000
 ACL      H2     N      H       120.000    3.000
 ACL      CA     CB     HB2     109.470    3.000
 ACL      CA     CB     HB3     109.470    3.000
 ACL      CA     CB     CG      111.000    3.000
 ACL      HB2    CB     HB3     107.900    3.000
 ACL      HB2    CB     CG      109.470    3.000
 ACL      HB3    CB     CG      109.470    3.000
 ACL      CB     CG     HG2     109.470    3.000
 ACL      CB     CG     HG3     109.470    3.000
 ACL      CB     CG     CD      111.000    3.000
 ACL      HG2    CG     HG3     107.900    3.000
 ACL      HG2    CG     CD      109.470    3.000
 ACL      HG3    CG     CD      109.470    3.000
 ACL      CG     CD     HD2     109.470    3.000
 ACL      CG     CD     HD3     109.470    3.000
 ACL      CG     CD     NE      112.000    3.000
 ACL      HD2    CD     HD3     107.900    3.000
 ACL      HD2    CD     NE      109.470    3.000
 ACL      HD3    CD     NE      109.470    3.000
 ACL      CD     NE     HE      118.500    3.000
 ACL      CD     NE     CZ      121.500    3.000
 ACL      HE     NE     CZ      120.000    3.000
 ACL      NE     CZ     NH2     120.000    3.000
 ACL      NE     CZ     NH1     120.000    3.000
 ACL      NH2    CZ     NH1     120.000    3.000
 ACL      CZ     NH2    HH22    120.000    3.000
 ACL      CZ     NH2    HH21    120.000    3.000
 ACL      HH22   NH2    HH21    120.000    3.000
 ACL      CZ     NH1    HH1     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
 ACL      var_1    CL     CM     C      CA       179.985   20.000   3
 ACL      var_2    CM     C      CA     CB       -89.962   20.000   3
 ACL      var_3    C      CA     N      H         60.051   20.000   1
 ACL      var_4    C      CA     CB     CG      -179.970   20.000   3
 ACL      var_5    CA     CB     CG     CD       179.979   20.000   3
 ACL      var_6    CB     CG     CD     NE       179.954   20.000   3
 ACL      var_7    CG     CD     NE     CZ       179.997   20.000   3
 ACL      CONST_1  CD     NE     CZ     NH1        0.000    0.000   0
 ACL      CONST_2  NE     CZ     NH2    HH21     180.000    0.000   0
 ACL      CONST_3  NE     CZ     NH1    HH1      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
 ACL      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
 ACL      plan-1    N         0.020
 ACL      plan-1    CA        0.020
 ACL      plan-1    H         0.020
 ACL      plan-1    H2        0.020
 ACL      plan-2    NE        0.020
 ACL      plan-2    CD        0.020
 ACL      plan-2    CZ        0.020
 ACL      plan-2    HE        0.020
 ACL      plan-3    CZ        0.020
 ACL      plan-3    NE        0.020
 ACL      plan-3    NH1       0.020
 ACL      plan-3    NH2       0.020
 ACL      plan-3    HH1       0.020
 ACL      plan-3    HE        0.020
 ACL      plan-3    HH22      0.020
 ACL      plan-3    HH21      0.020
 ACL      plan-4    NH2       0.020
 ACL      plan-4    CZ        0.020
 ACL      plan-4    HH21      0.020
 ACL      plan-4    HH22      0.020
 ACL      plan-5    C         0.020
 ACL      plan-5    CA        0.020
 ACL      plan-5    O         0.020
 ACL      plan-5    CM        0.020
# ------------------------------------------------------
