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
ANL      ANL 'ANILINE                             ' non-polymer        14   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ANL
#
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
 ANL           N      N    NH2       0.000      0.000    0.000    0.000
 ANL           HN1    H    H         0.000      0.824   -0.005   -0.597
 ANL           HN2    H    H         0.000      0.131    0.005    1.009
 ANL           C1     C    CR6       0.000     -1.282   -0.001   -0.553
 ANL           C6     C    CR16      0.000     -1.446    0.003   -1.933
 ANL           H6     H    H         0.000     -0.579    0.010   -2.581
 ANL           C5     C    CR16      0.000     -2.715   -0.001   -2.475
 ANL           H5     H    H         0.000     -2.843   -0.005   -3.551
 ANL           C4     C    CR16      0.000     -3.823   -0.001   -1.648
 ANL           H4     H    H         0.000     -4.817    0.000   -2.077
 ANL           C3     C    CR16      0.000     -3.664    0.000   -0.275
 ANL           H3     H    H         0.000     -4.533   -0.001    0.370
 ANL           C2     C    CR16      0.000     -2.398    0.000    0.275
 ANL           H2     H    H         0.000     -2.275    0.001    1.351
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
 ANL      N      n/a    C1     START
 ANL      HN1    N      .      .
 ANL      HN2    N      .      .
 ANL      C1     N      C6     .
 ANL      C6     C1     C5     .
 ANL      H6     C6     .      .
 ANL      C5     C6     C4     .
 ANL      H5     C5     .      .
 ANL      C4     C5     C3     .
 ANL      H4     C4     .      .
 ANL      C3     C4     C2     .
 ANL      H3     C3     .      .
 ANL      C2     C3     H2     .
 ANL      H2     C2     .      END
 ANL      C1     C2     .    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
 ANL      C1     C2        double      1.390    0.020
 ANL      C6     C1        single      1.390    0.020
 ANL      C1     N         single      1.355    0.020
 ANL      C2     C3        single      1.390    0.020
 ANL      H2     C2        single      1.083    0.020
 ANL      C3     C4        double      1.390    0.020
 ANL      H3     C3        single      1.083    0.020
 ANL      C4     C5        single      1.390    0.020
 ANL      H4     C4        single      1.083    0.020
 ANL      C5     C6        double      1.390    0.020
 ANL      H5     C5        single      1.083    0.020
 ANL      H6     C6        single      1.083    0.020
 ANL      HN1    N         single      1.010    0.020
 ANL      HN2    N         single      1.010    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
 ANL      HN1    N      HN2     120.000    3.000
 ANL      HN1    N      C1      120.000    3.000
 ANL      HN2    N      C1      120.000    3.000
 ANL      N      C1     C6      120.000    3.000
 ANL      N      C1     C2      120.000    3.000
 ANL      C6     C1     C2      120.000    3.000
 ANL      C1     C6     H6      120.000    3.000
 ANL      C1     C6     C5      120.000    3.000
 ANL      H6     C6     C5      120.000    3.000
 ANL      C6     C5     H5      120.000    3.000
 ANL      C6     C5     C4      120.000    3.000
 ANL      H5     C5     C4      120.000    3.000
 ANL      C5     C4     H4      120.000    3.000
 ANL      C5     C4     C3      120.000    3.000
 ANL      H4     C4     C3      120.000    3.000
 ANL      C4     C3     H3      120.000    3.000
 ANL      C4     C3     C2      120.000    3.000
 ANL      H3     C3     C2      120.000    3.000
 ANL      C3     C2     H2      120.000    3.000
 ANL      C3     C2     C1      120.000    3.000
 ANL      H2     C2     C1      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
 ANL      CONST_1  HN2    N      C1     C6       179.468    0.000   0
 ANL      CONST_2  N      C1     C2     C3       180.000    0.000   0
 ANL      CONST_3  N      C1     C6     C5       180.000    0.000   0
 ANL      CONST_4  C1     C6     C5     C4         0.000    0.000   0
 ANL      CONST_5  C6     C5     C4     C3         0.000    0.000   0
 ANL      CONST_6  C5     C4     C3     C2         0.000    0.000   0
 ANL      CONST_7  C4     C3     C2     C1         0.000    0.000   0
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
 ANL      plan-1    C1        0.020
 ANL      plan-1    C2        0.020
 ANL      plan-1    C6        0.020
 ANL      plan-1    N         0.020
 ANL      plan-1    C3        0.020
 ANL      plan-1    C4        0.020
 ANL      plan-1    C5        0.020
 ANL      plan-1    H2        0.020
 ANL      plan-1    H3        0.020
 ANL      plan-1    H4        0.020
 ANL      plan-1    H5        0.020
 ANL      plan-1    H6        0.020
 ANL      plan-1    HN1       0.020
 ANL      plan-1    HN2       0.020
 ANL      plan-2    N         0.020
 ANL      plan-2    C1        0.020
 ANL      plan-2    HN1       0.020
 ANL      plan-2    HN2       0.020
# ------------------------------------------------------
