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
BZF      BZF 'BENZOFURAN                          ' non-polymer        15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BZF
#
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
 BZF           H7     H    H         0.000      0.003    0.000   -0.001
 BZF           C7     C    CR16      0.000     -1.040    0.000    0.291
 BZF           C6     C    CR16      0.000     -1.383    0.000    1.626
 BZF           H6     H    H         0.000     -0.604    0.000    2.379
 BZF           C5     C    CR16      0.000     -2.713    0.000    2.015
 BZF           H5     H    H         0.000     -2.967    0.000    3.068
 BZF           C4     C    CR16      0.000     -3.714    0.000    1.068
 BZF           H4     H    H         0.000     -4.753    0.000    1.373
 BZF           C7A    C    CR56      0.000     -2.032    0.000   -0.679
 BZF           O1     O    O2        0.000     -2.011    0.000   -2.027
 BZF           C3A    C    CR56      0.000     -3.380    0.000   -0.284
 BZF           C3     C    CR15      0.000     -4.155    0.000   -1.531
 BZF           H3     H    H         0.000     -5.233    0.000   -1.627
 BZF           C2     C    CR15      0.000     -3.258    0.000   -2.528
 BZF           H2     H    H         0.000     -3.503    0.000   -3.582
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
 BZF      H7     n/a    C7     START
 BZF      C7     H7     C7A    .
 BZF      C6     C7     C5     .
 BZF      H6     C6     .      .
 BZF      C5     C6     C4     .
 BZF      H5     C5     .      .
 BZF      C4     C5     H4     .
 BZF      H4     C4     .      .
 BZF      C7A    C7     C3A    .
 BZF      O1     C7A    .      .
 BZF      C3A    C7A    C3     .
 BZF      C3     C3A    C2     .
 BZF      H3     C3     .      .
 BZF      C2     C3     H2     .
 BZF      H2     C2     .      END
 BZF      O1     C2     .    ADD
 BZF      C3A    C4     .    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
 BZF      O1     C2        single      1.380    0.020
 BZF      O1     C7A       single      1.329    0.020
 BZF      C2     C3        double      1.380    0.020
 BZF      H2     C2        single      1.083    0.020
 BZF      C3     C3A       single      1.440    0.020
 BZF      H3     C3        single      1.083    0.020
 BZF      C3A    C4        double      1.390    0.020
 BZF      C3A    C7A       single      1.490    0.020
 BZF      C4     C5        single      1.390    0.020
 BZF      H4     C4        single      1.083    0.020
 BZF      C5     C6        double      1.390    0.020
 BZF      H5     C5        single      1.083    0.020
 BZF      C6     C7        single      1.390    0.020
 BZF      H6     C6        single      1.083    0.020
 BZF      C7A    C7        double      1.390    0.020
 BZF      C7     H7        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
 BZF      H7     C7     C6      120.000    3.000
 BZF      H7     C7     C7A     120.000    3.000
 BZF      C6     C7     C7A     120.000    3.000
 BZF      C7     C6     H6      120.000    3.000
 BZF      C7     C6     C5      120.000    3.000
 BZF      H6     C6     C5      120.000    3.000
 BZF      C6     C5     H5      120.000    3.000
 BZF      C6     C5     C4      120.000    3.000
 BZF      H5     C5     C4      120.000    3.000
 BZF      C5     C4     H4      120.000    3.000
 BZF      C5     C4     C3A     120.000    3.000
 BZF      H4     C4     C3A     120.000    3.000
 BZF      C7     C7A    O1      120.000    3.000
 BZF      C7     C7A    C3A     120.000    3.000
 BZF      O1     C7A    C3A     120.000    3.000
 BZF      C7A    O1     C2      120.000    3.000
 BZF      C7A    C3A    C3      120.000    3.000
 BZF      C7A    C3A    C4      120.000    3.000
 BZF      C3     C3A    C4      126.000    3.000
 BZF      C3A    C3     H3      108.000    3.000
 BZF      C3A    C3     C2      108.000    3.000
 BZF      H3     C3     C2      126.000    3.000
 BZF      C3     C2     H2      126.000    3.000
 BZF      C3     C2     O1      108.000    3.000
 BZF      H2     C2     O1      126.000    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
 BZF      CONST_1  H7     C7     C6     C5       180.000    0.000   0
 BZF      CONST_2  C7     C6     C5     C4         0.000    0.000   0
 BZF      CONST_3  C6     C5     C4     C3A        0.000    0.000   0
 BZF      CONST_4  H7     C7     C7A    C3A      180.000    0.000   0
 BZF      CONST_5  C7     C7A    O1     C2       180.000    0.000   0
 BZF      CONST_6  C7A    O1     C2     C3         0.000    0.000   0
 BZF      CONST_7  C7     C7A    C3A    C3       180.000    0.000   0
 BZF      CONST_8  C7A    C3A    C4     C5         0.000    0.000   0
 BZF      CONST_9  C7A    C3A    C3     C2         0.000    0.000   0
 BZF      CONST_10 C3A    C3     C2     O1         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
 BZF      plan-1    C2        0.020
 BZF      plan-1    O1        0.020
 BZF      plan-1    C3        0.020
 BZF      plan-1    H2        0.020
 BZF      plan-1    C3A       0.020
 BZF      plan-1    H3        0.020
 BZF      plan-1    C4        0.020
 BZF      plan-1    C7A       0.020
 BZF      plan-1    C5        0.020
 BZF      plan-1    C6        0.020
 BZF      plan-1    C7        0.020
 BZF      plan-1    H4        0.020
 BZF      plan-1    H5        0.020
 BZF      plan-1    H6        0.020
 BZF      plan-1    H7        0.020
# ------------------------------------------------------
