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
C2N      C2N 'B-CHLORO-D-ALANINE                  ' non-polymer        13   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C2N
#
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
 C2N           O      O    OC       -0.500      0.000    0.000    0.000
 C2N           C      C    C         0.000     -1.142    0.425    0.283
 C2N           O1     O    OC       -0.500     -1.290    1.599    0.690
 C2N           CA     C    CH1       0.000     -2.339   -0.478    0.136
 C2N           HA     H    H         0.000     -2.932   -0.453    1.061
 C2N           N      N    NT3       1.000     -1.888   -1.853   -0.119
 C2N           HN3    H    H         0.000     -2.711   -2.467   -0.220
 C2N           HN2    H    H         0.000     -1.332   -1.872   -0.988
 C2N           HN1    H    H         0.000     -1.309   -2.173    0.672
 C2N           CB     C    CH2       0.000     -3.199    0.002   -1.034
 C2N           HB2    H    H         0.000     -2.609   -0.022   -1.953
 C2N           HB1    H    H         0.000     -3.533    1.025   -0.844
 C2N           CL     CL   CL        0.000     -4.632   -1.077   -1.210
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
 C2N      O      n/a    C      START
 C2N      C      O      CA     .
 C2N      O1     C      .      .
 C2N      CA     C      CB     .
 C2N      HA     CA     .      .
 C2N      N      CA     HN1    .
 C2N      HN3    N      .      .
 C2N      HN2    N      .      .
 C2N      HN1    N      .      .
 C2N      CB     CA     CL     .
 C2N      HB2    CB     .      .
 C2N      HB1    CB     .      .
 C2N      CL     CB     .      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
 C2N      CL     CB        single      1.790    0.020
 C2N      CB     CA        single      1.524    0.020
 C2N      HB1    CB        single      1.092    0.020
 C2N      HB2    CB        single      1.092    0.020
 C2N      CA     C         single      1.500    0.020
 C2N      N      CA        single      1.488    0.020
 C2N      HA     CA        single      1.099    0.020
 C2N      O1     C         deloc       1.250    0.020
 C2N      C      O         deloc       1.250    0.020
 C2N      HN1    N         single      1.033    0.020
 C2N      HN2    N         single      1.033    0.020
 C2N      HN3    N         single      1.033    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
 C2N      O      C      O1      123.000    3.000
 C2N      O      C      CA      118.500    3.000
 C2N      O1     C      CA      118.500    3.000
 C2N      C      CA     HA      108.810    3.000
 C2N      C      CA     N       111.600    3.000
 C2N      C      CA     CB      109.470    3.000
 C2N      HA     CA     N       108.550    3.000
 C2N      HA     CA     CB      108.340    3.000
 C2N      N      CA     CB      110.000    3.000
 C2N      CA     N      HN3     109.470    3.000
 C2N      CA     N      HN2     109.470    3.000
 C2N      CA     N      HN1     109.470    3.000
 C2N      HN3    N      HN2     109.470    3.000
 C2N      HN3    N      HN1     109.470    3.000
 C2N      HN2    N      HN1     109.470    3.000
 C2N      CA     CB     HB2     109.470    3.000
 C2N      CA     CB     HB1     109.470    3.000
 C2N      CA     CB     CL      109.500    3.000
 C2N      HB2    CB     HB1     107.900    3.000
 C2N      HB2    CB     CL      109.500    3.000
 C2N      HB1    CB     CL      109.500    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
 C2N      var_1    O      C      CA     CB      -110.061   20.000   3
 C2N      var_2    C      CA     N      HN1       59.997   20.000   1
 C2N      var_3    C      CA     CB     CL      -179.936   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
 C2N      chir_01  CA     CB     C      N         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
 C2N      plan-1    C         0.020
 C2N      plan-1    CA        0.000
 C2N      plan-1    O1        0.000
 C2N      plan-1    O         0.000
# ------------------------------------------------------
