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
C2B      C2B '1-(4-CHLOROPHENYL)METHANAMINE       ' non-polymer        17   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C2B
#
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
 C2B           CL     CL   CL        0.000      0.000    0.000    0.000
 C2B           CZ     C    CR6       0.000     -1.736    0.002   -0.040
 C2B           CE1    C    CR16      0.000     -2.428   -1.195   -0.075
 C2B           HE1    H    H         0.000     -1.888   -2.133   -0.079
 C2B           CD1    C    CR16      0.000     -3.811   -1.192   -0.106
 C2B           HD1    H    H         0.000     -4.353   -2.129   -0.134
 C2B           CE2    C    CR16      0.000     -2.426    1.200   -0.034
 C2B           HE2    H    H         0.000     -1.884    2.137   -0.002
 C2B           CD2    C    CR16      0.000     -3.807    1.202   -0.070
 C2B           HD2    H    H         0.000     -4.347    2.141   -0.074
 C2B           CG     C    CR6       0.000     -4.500    0.006   -0.101
 C2B           CB     C    CH2       0.000     -6.006    0.008   -0.135
 C2B           HB1    H    H         0.000     -6.359   -0.873   -0.674
 C2B           HB2    H    H         0.000     -6.357    0.909   -0.643
 C2B           N1     N    NH2       0.000     -6.526   -0.015    1.240
 C2B           HN12   H    H         0.000     -5.889   -0.029    2.028
 C2B           HN11   H    H         0.000     -7.525   -0.017    1.409
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
 C2B      CL     n/a    CZ     START
 C2B      CZ     CL     CE2    .
 C2B      CE1    CZ     CD1    .
 C2B      HE1    CE1    .      .
 C2B      CD1    CE1    HD1    .
 C2B      HD1    CD1    .      .
 C2B      CE2    CZ     CD2    .
 C2B      HE2    CE2    .      .
 C2B      CD2    CE2    CG     .
 C2B      HD2    CD2    .      .
 C2B      CG     CD2    CB     .
 C2B      CB     CG     N1     .
 C2B      HB1    CB     .      .
 C2B      HB2    CB     .      .
 C2B      N1     CB     HN11   .
 C2B      HN12   N1     .      .
 C2B      HN11   N1     .      END
 C2B      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
 C2B      N1     CB        single      1.450    0.020
 C2B      HN11   N1        single      1.010    0.020
 C2B      HN12   N1        single      1.010    0.020
 C2B      CB     CG        single      1.511    0.020
 C2B      HB1    CB        single      1.092    0.020
 C2B      HB2    CB        single      1.092    0.020
 C2B      CG     CD1       double      1.390    0.020
 C2B      CG     CD2       single      1.390    0.020
 C2B      CD1    CE1       single      1.390    0.020
 C2B      HD1    CD1       single      1.083    0.020
 C2B      CE1    CZ        double      1.390    0.020
 C2B      HE1    CE1       single      1.083    0.020
 C2B      CE2    CZ        single      1.390    0.020
 C2B      CZ     CL        single      1.795    0.020
 C2B      CD2    CE2       double      1.390    0.020
 C2B      HE2    CE2       single      1.083    0.020
 C2B      HD2    CD2       single      1.083    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
 C2B      CL     CZ     CE1     120.000    3.000
 C2B      CL     CZ     CE2     120.000    3.000
 C2B      CE1    CZ     CE2     120.000    3.000
 C2B      CZ     CE1    HE1     120.000    3.000
 C2B      CZ     CE1    CD1     120.000    3.000
 C2B      HE1    CE1    CD1     120.000    3.000
 C2B      CE1    CD1    HD1     120.000    3.000
 C2B      CE1    CD1    CG      120.000    3.000
 C2B      HD1    CD1    CG      120.000    3.000
 C2B      CZ     CE2    HE2     120.000    3.000
 C2B      CZ     CE2    CD2     120.000    3.000
 C2B      HE2    CE2    CD2     120.000    3.000
 C2B      CE2    CD2    HD2     120.000    3.000
 C2B      CE2    CD2    CG      120.000    3.000
 C2B      HD2    CD2    CG      120.000    3.000
 C2B      CD2    CG     CB      120.000    3.000
 C2B      CD2    CG     CD1     120.000    3.000
 C2B      CB     CG     CD1     120.000    3.000
 C2B      CG     CB     HB1     109.470    3.000
 C2B      CG     CB     HB2     109.470    3.000
 C2B      CG     CB     N1      109.500    3.000
 C2B      HB1    CB     HB2     107.900    3.000
 C2B      HB1    CB     N1      109.470    3.000
 C2B      HB2    CB     N1      109.470    3.000
 C2B      CB     N1     HN12    120.000    3.000
 C2B      CB     N1     HN11    120.000    3.000
 C2B      HN12   N1     HN11    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
 C2B      CONST_1  CL     CZ     CE1    CD1      180.000    0.000   0
 C2B      CONST_2  CZ     CE1    CD1    CG         0.000    0.000   0
 C2B      CONST_3  CL     CZ     CE2    CD2      180.000    0.000   0
 C2B      CONST_4  CZ     CE2    CD2    CG         0.000    0.000   0
 C2B      CONST_5  CE2    CD2    CG     CB       180.000    0.000   0
 C2B      CONST_6  CD2    CG     CD1    CE1        0.000    0.000   0
 C2B      var_1    CD2    CG     CB     N1       -90.273   20.000   2
 C2B      var_2    CG     CB     N1     HN11    -179.966   20.000   1
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
 C2B      plan-1    N1        0.020
 C2B      plan-1    CB        0.020
 C2B      plan-1    HN11      0.020
 C2B      plan-1    HN12      0.020
 C2B      plan-2    CG        0.020
 C2B      plan-2    CB        0.020
 C2B      plan-2    CD1       0.020
 C2B      plan-2    CD2       0.020
 C2B      plan-2    CE1       0.020
 C2B      plan-2    CZ        0.020
 C2B      plan-2    CE2       0.020
 C2B      plan-2    HD1       0.020
 C2B      plan-2    HE1       0.020
 C2B      plan-2    CL        0.020
 C2B      plan-2    HE2       0.020
 C2B      plan-2    HD2       0.020
# ------------------------------------------------------
