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
FBV      FBV '2-fluorobenzenesulfonamide          ' non-polymer        17  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FBV
#
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
 FBV           F      F    F         0.000      0.000    0.000    0.000
 FBV           C5     C    CR6       0.000     -1.321    0.279    0.006
 FBV           C6     C    CR16      0.000     -1.752    1.595    0.006
 FBV           H6     H    H         0.000     -1.029    2.401    0.000
 FBV           C1     C    CR16      0.000     -3.104    1.879    0.014
 FBV           H1     H    H         0.000     -3.441    2.909    0.016
 FBV           C4     C    CR6       0.000     -2.248   -0.751    0.013
 FBV           S      S    ST        0.000     -1.702   -2.426    0.013
 FBV           O1     O    OS        0.000     -0.713   -2.525    1.030
 FBV           O2     O    OS        0.000     -2.872   -3.230   -0.013
 FBV           N2     N    NH2       0.000     -0.921   -2.688   -1.424
 FBV           H22N   H    H         0.000     -1.188   -2.177   -2.264
 FBV           H21N   H    H         0.000     -0.162   -3.364   -1.491
 FBV           C3     C    CR16      0.000     -3.599   -0.465    0.019
 FBV           H3     H    H         0.000     -4.323   -1.270    0.023
 FBV           C2     C    CR16      0.000     -4.028    0.850    0.020
 FBV           H2     H    H         0.000     -5.087    1.074    0.025
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
 FBV      F      n/a    C5     START
 FBV      C5     F      C4     .
 FBV      C6     C5     C1     .
 FBV      H6     C6     .      .
 FBV      C1     C6     H1     .
 FBV      H1     C1     .      .
 FBV      C4     C5     C3     .
 FBV      S      C4     N2     .
 FBV      O1     S      .      .
 FBV      O2     S      .      .
 FBV      N2     S      H21N   .
 FBV      H22N   N2     .      .
 FBV      H21N   N2     .      .
 FBV      C3     C4     C2     .
 FBV      H3     C3     .      .
 FBV      C2     C3     H2     .
 FBV      H2     C2     .      END
 FBV      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
 FBV      C1     C2        single      1.390    0.020
 FBV      C1     C6        double      1.390    0.020
 FBV      C2     C3        double      1.390    0.020
 FBV      C3     C4        single      1.390    0.020
 FBV      C4     C5        double      1.487    0.020
 FBV      S      C4        single      1.595    0.020
 FBV      C6     C5        single      1.390    0.020
 FBV      C5     F         single      1.345    0.020
 FBV      N2     S         single      1.600    0.020
 FBV      O1     S         double      1.436    0.020
 FBV      O2     S         double      1.436    0.020
 FBV      H1     C1        single      1.083    0.020
 FBV      H2     C2        single      1.083    0.020
 FBV      H6     C6        single      1.083    0.020
 FBV      H3     C3        single      1.083    0.020
 FBV      H21N   N2        single      1.010    0.020
 FBV      H22N   N2        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
 FBV      F      C5     C6      120.000    3.000
 FBV      F      C5     C4      120.000    3.000
 FBV      C6     C5     C4      120.000    3.000
 FBV      C5     C6     H6      120.000    3.000
 FBV      C5     C6     C1      120.000    3.000
 FBV      H6     C6     C1      120.000    3.000
 FBV      C6     C1     H1      120.000    3.000
 FBV      C6     C1     C2      120.000    3.000
 FBV      H1     C1     C2      120.000    3.000
 FBV      C5     C4     S       120.000    3.000
 FBV      C5     C4     C3      120.000    3.000
 FBV      S      C4     C3      120.000    3.000
 FBV      C4     S      O1      109.500    3.000
 FBV      C4     S      O2      109.500    3.000
 FBV      C4     S      N2      109.500    3.000
 FBV      O1     S      O2      109.500    3.000
 FBV      O1     S      N2      109.500    3.000
 FBV      O2     S      N2      109.500    3.000
 FBV      S      N2     H22N    120.000    3.000
 FBV      S      N2     H21N    120.000    3.000
 FBV      H22N   N2     H21N    120.000    3.000
 FBV      C4     C3     H3      120.000    3.000
 FBV      C4     C3     C2      120.000    3.000
 FBV      H3     C3     C2      120.000    3.000
 FBV      C3     C2     H2      120.000    3.000
 FBV      C3     C2     C1      120.000    3.000
 FBV      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
 FBV      CONST_1  F      C5     C6     C1       180.000    0.000   0
 FBV      CONST_2  C5     C6     C1     C2         0.000    0.000   0
 FBV      CONST_3  C6     C1     C2     C3         0.000    0.000   0
 FBV      CONST_4  F      C5     C4     C3       180.000    0.000   0
 FBV      var_1    C5     C4     S      N2       -64.991   20.000   1
 FBV      var_2    C4     S      N2     H21N     149.982   20.000   1
 FBV      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 FBV      CONST_6  C4     C3     C2     C1         0.000    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
 FBV      chir_01  S      C4     N2     O1        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
 FBV      plan-1    C1        0.020
 FBV      plan-1    C2        0.020
 FBV      plan-1    C6        0.020
 FBV      plan-1    H1        0.020
 FBV      plan-1    C3        0.020
 FBV      plan-1    C4        0.020
 FBV      plan-1    C5        0.020
 FBV      plan-1    H2        0.020
 FBV      plan-1    H3        0.020
 FBV      plan-1    S         0.020
 FBV      plan-1    F         0.020
 FBV      plan-1    H6        0.020
 FBV      plan-2    N2        0.020
 FBV      plan-2    S         0.020
 FBV      plan-2    H21N      0.020
 FBV      plan-2    H22N      0.020
# ------------------------------------------------------
