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
ET2      ET2 '6-fluoro-1H-benzimidazol-2-amine    ' non-polymer        17  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ET2
#
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
 ET2           FAB    F    F         0.000      0.000    0.000    0.000
 ET2           CAH    C    CR6       0.000     -1.345   -0.123    0.000
 ET2           CAC    C    CR16      0.000     -1.923   -1.387    0.000
 ET2           HAC    H    H         0.000     -1.292   -2.267    0.000
 ET2           CAE    C    CR16      0.000     -2.138    1.007    0.000
 ET2           HAE    H    H         0.000     -1.682    1.990    0.000
 ET2           CAJ    C    CR56      0.000     -3.519    0.881    0.000
 ET2           NAF    N    NR15      0.000     -4.566    1.789    0.000
 ET2           HNAF   H    H         0.000     -4.484    2.825    0.000
 ET2           CAK    C    CR56      0.000     -4.108   -0.394    0.000
 ET2           CAD    C    CR16      0.000     -3.292   -1.528    0.000
 ET2           HAD    H    H         0.000     -3.736   -2.516    0.000
 ET2           NAG    N    NRD5      0.000     -5.455   -0.212    0.000
 ET2           CAI    C    CR5       0.000     -5.727    1.069    0.000
 ET2           NAA    N    NH2       0.000     -6.996    1.610    0.000
 ET2           HNAB   H    H         0.000     -7.812    1.007    0.000
 ET2           HNAA   H    H         0.000     -7.126    2.616    0.000
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
 ET2      FAB    n/a    CAH    START
 ET2      CAH    FAB    CAE    .
 ET2      CAC    CAH    HAC    .
 ET2      HAC    CAC    .      .
 ET2      CAE    CAH    CAJ    .
 ET2      HAE    CAE    .      .
 ET2      CAJ    CAE    CAK    .
 ET2      NAF    CAJ    HNAF   .
 ET2      HNAF   NAF    .      .
 ET2      CAK    CAJ    NAG    .
 ET2      CAD    CAK    HAD    .
 ET2      HAD    CAD    .      .
 ET2      NAG    CAK    CAI    .
 ET2      CAI    NAG    NAA    .
 ET2      NAA    CAI    HNAA   .
 ET2      HNAB   NAA    .      .
 ET2      HNAA   NAA    .      END
 ET2      CAC    CAD    .    ADD
 ET2      NAF    CAI    .    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
 ET2      NAA    CAI       single      1.355    0.020
 ET2      CAH    FAB       single      1.345    0.020
 ET2      CAC    CAD       double      1.390    0.020
 ET2      CAC    CAH       single      1.390    0.020
 ET2      CAD    CAK       single      1.390    0.020
 ET2      CAE    CAH       double      1.390    0.020
 ET2      CAJ    CAE       single      1.390    0.020
 ET2      NAF    CAI       single      1.340    0.020
 ET2      NAF    CAJ       single      1.340    0.020
 ET2      CAI    NAG       double      1.350    0.020
 ET2      NAG    CAK       single      1.350    0.020
 ET2      CAK    CAJ       double      1.490    0.020
 ET2      HNAA   NAA       single      1.010    0.020
 ET2      HNAB   NAA       single      1.010    0.020
 ET2      HAC    CAC       single      1.083    0.020
 ET2      HAD    CAD       single      1.083    0.020
 ET2      HAE    CAE       single      1.083    0.020
 ET2      HNAF   NAF       single      1.040    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
 ET2      FAB    CAH    CAC     120.000    3.000
 ET2      FAB    CAH    CAE     120.000    3.000
 ET2      CAC    CAH    CAE     120.000    3.000
 ET2      CAH    CAC    HAC     120.000    3.000
 ET2      CAH    CAC    CAD     120.000    3.000
 ET2      HAC    CAC    CAD     120.000    3.000
 ET2      CAH    CAE    HAE     120.000    3.000
 ET2      CAH    CAE    CAJ     120.000    3.000
 ET2      HAE    CAE    CAJ     120.000    3.000
 ET2      CAE    CAJ    NAF     132.000    3.000
 ET2      CAE    CAJ    CAK     120.000    3.000
 ET2      NAF    CAJ    CAK     108.000    3.000
 ET2      CAJ    NAF    HNAF    126.000    3.000
 ET2      CAJ    NAF    CAI     108.000    3.000
 ET2      HNAF   NAF    CAI     126.000    3.000
 ET2      CAJ    CAK    CAD     120.000    3.000
 ET2      CAJ    CAK    NAG     108.000    3.000
 ET2      CAD    CAK    NAG     132.000    3.000
 ET2      CAK    CAD    HAD     120.000    3.000
 ET2      CAK    CAD    CAC     120.000    3.000
 ET2      HAD    CAD    CAC     120.000    3.000
 ET2      CAK    NAG    CAI     108.000    3.000
 ET2      NAG    CAI    NAA     108.000    3.000
 ET2      NAG    CAI    NAF     108.000    3.000
 ET2      NAA    CAI    NAF     108.000    3.000
 ET2      CAI    NAA    HNAB    120.000    3.000
 ET2      CAI    NAA    HNAA    120.000    3.000
 ET2      HNAB   NAA    HNAA    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
 ET2      CONST_1  FAB    CAH    CAC    CAD      180.000    0.000   0
 ET2      CONST_2  CAH    CAC    CAD    CAK        0.000    0.000   0
 ET2      CONST_3  FAB    CAH    CAE    CAJ      180.000    0.000   0
 ET2      CONST_4  CAH    CAE    CAJ    CAK        0.000    0.000   0
 ET2      CONST_5  CAE    CAJ    NAF    CAI      180.000    0.000   0
 ET2      CONST_6  CAJ    NAF    CAI    NAG        0.000    0.000   0
 ET2      CONST_7  CAE    CAJ    CAK    NAG      180.000    0.000   0
 ET2      CONST_8  CAJ    CAK    CAD    CAC        0.000    0.000   0
 ET2      CONST_9  CAJ    CAK    NAG    CAI        0.000    0.000   0
 ET2      CONST_10 CAK    NAG    CAI    NAA      180.000    0.000   0
 ET2      CONST_11 NAG    CAI    NAA    HNAA     180.000    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
 ET2      plan-1    NAA       0.020
 ET2      plan-1    CAI       0.020
 ET2      plan-1    HNAA      0.020
 ET2      plan-1    HNAB      0.020
 ET2      plan-2    CAC       0.020
 ET2      plan-2    CAD       0.020
 ET2      plan-2    CAH       0.020
 ET2      plan-2    HAC       0.020
 ET2      plan-2    CAE       0.020
 ET2      plan-2    CAK       0.020
 ET2      plan-2    HAD       0.020
 ET2      plan-2    CAJ       0.020
 ET2      plan-2    HAE       0.020
 ET2      plan-2    NAF       0.020
 ET2      plan-2    CAI       0.020
 ET2      plan-2    HNAF      0.020
 ET2      plan-2    NAG       0.020
 ET2      plan-2    FAB       0.020
 ET2      plan-2    NAA       0.020
 ET2      plan-2    HNAB      0.020
 ET2      plan-2    HNAA      0.020
# ------------------------------------------------------
