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
DZ9      DZ9 '3-amino-N-(3-fluorophenyl)-6-thiophe' non-polymer        37  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DZ9
#
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
 DZ9           OAB    O    O         0.000      0.000    0.000    0.000
 DZ9           CAQ    C    C         0.000     -0.909    0.803    0.109
 DZ9           NAN    N    NH1       0.000     -0.636    2.110    0.288
 DZ9           HNAN   H    H         0.000     -1.387    2.766    0.449
 DZ9           CAS    C    CR6       0.000      0.688    2.560    0.251
 DZ9           CAH    C    CR16      0.000      0.985    3.807   -0.281
 DZ9           HAH    H    H         0.000      0.192    4.434   -0.669
 DZ9           CAE    C    CR16      0.000      2.293    4.249   -0.317
 DZ9           HAE    H    H         0.000      2.525    5.220   -0.737
 DZ9           CAG    C    CR16      0.000      3.307    3.454    0.183
 DZ9           HAG    H    H         0.000      4.332    3.802    0.154
 DZ9           CAR    C    CR6       0.000      3.015    2.211    0.721
 DZ9           FAC    F    F         0.000      4.008    1.435    1.208
 DZ9           CAL    C    CR16      0.000      1.706    1.764    0.758
 DZ9           HAL    H    H         0.000      1.477    0.794    1.182
 DZ9           CAW    C    CR5       0.000     -2.253    0.363    0.047
 DZ9           SAP    S    S2        0.000     -3.649    1.412    0.196
 DZ9           CAY    C    CR56      0.000     -4.773    0.072    0.008
 DZ9           CAX    C    CR56      0.000     -4.070   -1.127   -0.158
 DZ9           CAT    C    CR5       0.000     -2.631   -0.929   -0.130
 DZ9           NAA    N    NH2       0.000     -1.723   -1.969   -0.270
 DZ9           HNAB   H    H         0.000     -2.046   -2.923   -0.400
 DZ9           HNAA   H    H         0.000     -0.723   -1.789   -0.244
 DZ9           CAK    C    CR16      0.000     -4.803   -2.327   -0.322
 DZ9           HAK    H    H         0.000     -4.290   -3.272   -0.451
 DZ9           CAJ    C    CR16      0.000     -6.164   -2.277   -0.317
 DZ9           HAJ    H    H         0.000     -6.744   -3.183   -0.439
 DZ9           CAU    C    CR6       0.000     -6.807   -1.043   -0.151
 DZ9           NAM    N    NRD6      0.000     -6.108    0.071    0.007
 DZ9           CAV    C    CR5       0.000     -8.281   -0.984   -0.143
 DZ9           SAO    S    S2        0.000     -9.353   -2.365   -0.339
 DZ9           CAF    C    CR15      0.000    -10.766   -1.328   -0.190
 DZ9           HAF    H    H         0.000    -11.794   -1.666   -0.232
 DZ9           CAD    C    CR15      0.000    -10.379   -0.059   -0.016
 DZ9           HAD    H    H         0.000    -11.086    0.754    0.094
 DZ9           CAI    C    CR15      0.000     -9.016    0.138    0.011
 DZ9           HAI    H    H         0.000     -8.569    1.115    0.145
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
 DZ9      OAB    n/a    CAQ    START
 DZ9      CAQ    OAB    CAW    .
 DZ9      NAN    CAQ    CAS    .
 DZ9      HNAN   NAN    .      .
 DZ9      CAS    NAN    CAL    .
 DZ9      CAH    CAS    CAE    .
 DZ9      HAH    CAH    .      .
 DZ9      CAE    CAH    CAG    .
 DZ9      HAE    CAE    .      .
 DZ9      CAG    CAE    CAR    .
 DZ9      HAG    CAG    .      .
 DZ9      CAR    CAG    FAC    .
 DZ9      FAC    CAR    .      .
 DZ9      CAL    CAS    HAL    .
 DZ9      HAL    CAL    .      .
 DZ9      CAW    CAQ    SAP    .
 DZ9      SAP    CAW    CAY    .
 DZ9      CAY    SAP    CAX    .
 DZ9      CAX    CAY    CAK    .
 DZ9      CAT    CAX    NAA    .
 DZ9      NAA    CAT    HNAA   .
 DZ9      HNAB   NAA    .      .
 DZ9      HNAA   NAA    .      .
 DZ9      CAK    CAX    CAJ    .
 DZ9      HAK    CAK    .      .
 DZ9      CAJ    CAK    CAU    .
 DZ9      HAJ    CAJ    .      .
 DZ9      CAU    CAJ    CAV    .
 DZ9      NAM    CAU    .      .
 DZ9      CAV    CAU    SAO    .
 DZ9      SAO    CAV    CAF    .
 DZ9      CAF    SAO    CAD    .
 DZ9      HAF    CAF    .      .
 DZ9      CAD    CAF    CAI    .
 DZ9      HAD    CAD    .      .
 DZ9      CAI    CAD    HAI    .
 DZ9      HAI    CAI    .      END
 DZ9      CAL    CAR    .    ADD
 DZ9      CAW    CAT    .    ADD
 DZ9      CAY    NAM    .    ADD
 DZ9      CAV    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
 DZ9      CAL    CAR       double      1.390    0.020
 DZ9      CAL    CAS       single      1.390    0.020
 DZ9      HAL    CAL       single      1.083    0.020
 DZ9      CAR    CAG       single      1.390    0.020
 DZ9      FAC    CAR       single      1.345    0.020
 DZ9      CAG    CAE       double      1.390    0.020
 DZ9      HAG    CAG       single      1.083    0.020
 DZ9      CAE    CAH       single      1.390    0.020
 DZ9      HAE    CAE       single      1.083    0.020
 DZ9      CAH    CAS       double      1.390    0.020
 DZ9      HAH    CAH       single      1.083    0.020
 DZ9      CAS    NAN       single      1.350    0.020
 DZ9      NAN    CAQ       single      1.330    0.020
 DZ9      HNAN   NAN       single      1.010    0.020
 DZ9      CAQ    OAB       double      1.220    0.020
 DZ9      CAW    CAQ       single      1.490    0.020
 DZ9      CAW    CAT       double      1.490    0.020
 DZ9      SAP    CAW       single      1.745    0.020
 DZ9      NAA    CAT       single      1.355    0.020
 DZ9      CAT    CAX       single      1.490    0.020
 DZ9      HNAA   NAA       single      1.010    0.020
 DZ9      HNAB   NAA       single      1.010    0.020
 DZ9      CAY    SAP       single      1.695    0.020
 DZ9      CAX    CAY       double      1.490    0.020
 DZ9      CAY    NAM       single      1.355    0.020
 DZ9      NAM    CAU       double      1.350    0.020
 DZ9      CAK    CAX       single      1.390    0.020
 DZ9      CAJ    CAK       double      1.390    0.020
 DZ9      HAK    CAK       single      1.083    0.020
 DZ9      CAU    CAJ       single      1.390    0.020
 DZ9      HAJ    CAJ       single      1.083    0.020
 DZ9      CAV    CAU       single      1.490    0.020
 DZ9      CAV    CAI       double      1.387    0.020
 DZ9      SAO    CAV       single      1.745    0.020
 DZ9      CAI    CAD       single      1.380    0.020
 DZ9      HAI    CAI       single      1.083    0.020
 DZ9      CAD    CAF       double      1.380    0.020
 DZ9      HAD    CAD       single      1.083    0.020
 DZ9      CAF    SAO       single      1.745    0.020
 DZ9      HAF    CAF       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
 DZ9      OAB    CAQ    NAN     123.000    3.000
 DZ9      OAB    CAQ    CAW     120.500    3.000
 DZ9      NAN    CAQ    CAW     120.000    3.000
 DZ9      CAQ    NAN    HNAN    120.000    3.000
 DZ9      CAQ    NAN    CAS     120.000    3.000
 DZ9      HNAN   NAN    CAS     120.000    3.000
 DZ9      NAN    CAS    CAH     120.000    3.000
 DZ9      NAN    CAS    CAL     120.000    3.000
 DZ9      CAH    CAS    CAL     120.000    3.000
 DZ9      CAS    CAH    HAH     120.000    3.000
 DZ9      CAS    CAH    CAE     120.000    3.000
 DZ9      HAH    CAH    CAE     120.000    3.000
 DZ9      CAH    CAE    HAE     120.000    3.000
 DZ9      CAH    CAE    CAG     120.000    3.000
 DZ9      HAE    CAE    CAG     120.000    3.000
 DZ9      CAE    CAG    HAG     120.000    3.000
 DZ9      CAE    CAG    CAR     120.000    3.000
 DZ9      HAG    CAG    CAR     120.000    3.000
 DZ9      CAG    CAR    FAC     120.000    3.000
 DZ9      CAG    CAR    CAL     120.000    3.000
 DZ9      FAC    CAR    CAL     120.000    3.000
 DZ9      CAS    CAL    HAL     120.000    3.000
 DZ9      CAS    CAL    CAR     120.000    3.000
 DZ9      HAL    CAL    CAR     120.000    3.000
 DZ9      CAQ    CAW    SAP     108.000    3.000
 DZ9      CAQ    CAW    CAT     117.000    3.000
 DZ9      SAP    CAW    CAT     108.000    3.000
 DZ9      CAW    SAP    CAY      92.511    3.000
 DZ9      SAP    CAY    CAX     120.000    3.000
 DZ9      SAP    CAY    NAM     120.000    3.000
 DZ9      CAX    CAY    NAM     120.000    3.000
 DZ9      CAY    CAX    CAT     108.000    3.000
 DZ9      CAY    CAX    CAK     120.000    3.000
 DZ9      CAT    CAX    CAK     126.000    3.000
 DZ9      CAX    CAT    NAA     108.000    3.000
 DZ9      CAX    CAT    CAW     108.000    3.000
 DZ9      NAA    CAT    CAW     108.000    3.000
 DZ9      CAT    NAA    HNAB    120.000    3.000
 DZ9      CAT    NAA    HNAA    120.000    3.000
 DZ9      HNAB   NAA    HNAA    120.000    3.000
 DZ9      CAX    CAK    HAK     120.000    3.000
 DZ9      CAX    CAK    CAJ     120.000    3.000
 DZ9      HAK    CAK    CAJ     120.000    3.000
 DZ9      CAK    CAJ    HAJ     120.000    3.000
 DZ9      CAK    CAJ    CAU     120.000    3.000
 DZ9      HAJ    CAJ    CAU     120.000    3.000
 DZ9      CAJ    CAU    NAM     120.000    3.000
 DZ9      CAJ    CAU    CAV     120.000    3.000
 DZ9      NAM    CAU    CAV     120.000    3.000
 DZ9      CAU    NAM    CAY     120.000    3.000
 DZ9      CAU    CAV    SAO     108.000    3.000
 DZ9      CAU    CAV    CAI     126.000    3.000
 DZ9      SAO    CAV    CAI     108.000    3.000
 DZ9      CAV    SAO    CAF      90.993    3.000
 DZ9      SAO    CAF    HAF     108.000    3.000
 DZ9      SAO    CAF    CAD     108.000    3.000
 DZ9      HAF    CAF    CAD     126.000    3.000
 DZ9      CAF    CAD    HAD     126.000    3.000
 DZ9      CAF    CAD    CAI     108.000    3.000
 DZ9      HAD    CAD    CAI     126.000    3.000
 DZ9      CAD    CAI    HAI     126.000    3.000
 DZ9      CAD    CAI    CAV     108.000    3.000
 DZ9      HAI    CAI    CAV     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
 DZ9      CONST_1  OAB    CAQ    NAN    CAS        0.000    0.000   0
 DZ9      var_1    CAQ    NAN    CAS    CAL      -35.617   20.000   1
 DZ9      CONST_2  NAN    CAS    CAH    CAE      180.000    0.000   0
 DZ9      CONST_3  CAS    CAH    CAE    CAG        0.000    0.000   0
 DZ9      CONST_4  CAH    CAE    CAG    CAR        0.000    0.000   0
 DZ9      CONST_5  CAE    CAG    CAR    FAC      180.000    0.000   0
 DZ9      CONST_6  NAN    CAS    CAL    CAR      180.000    0.000   0
 DZ9      CONST_7  CAS    CAL    CAR    CAG        0.000    0.000   0
 DZ9      var_2    OAB    CAQ    CAW    SAP      179.724   20.000   1
 DZ9      CONST_8  CAQ    CAW    CAT    CAX      180.000    0.000   0
 DZ9      CONST_9  CAQ    CAW    SAP    CAY      180.000    0.000   0
 DZ9      CONST_10 CAW    SAP    CAY    CAX        0.000    0.000   0
 DZ9      CONST_11 SAP    CAY    NAM    CAU      180.000    0.000   0
 DZ9      CONST_12 SAP    CAY    CAX    CAK      180.000    0.000   0
 DZ9      CONST_13 CAY    CAX    CAT    NAA      180.000    0.000   0
 DZ9      CONST_14 CAX    CAT    NAA    HNAA    -179.954    0.000   0
 DZ9      CONST_15 CAY    CAX    CAK    CAJ        0.000    0.000   0
 DZ9      CONST_16 CAX    CAK    CAJ    CAU        0.000    0.000   0
 DZ9      CONST_17 CAK    CAJ    CAU    CAV      180.000    0.000   0
 DZ9      CONST_18 CAJ    CAU    NAM    CAY        0.000    0.000   0
 DZ9      var_3    CAJ    CAU    CAV    SAO       -0.488   20.000   1
 DZ9      CONST_19 CAU    CAV    CAI    CAD      180.000    0.000   0
 DZ9      CONST_20 CAU    CAV    SAO    CAF      180.000    0.000   0
 DZ9      CONST_21 CAV    SAO    CAF    CAD        0.000    0.000   0
 DZ9      CONST_22 SAO    CAF    CAD    CAI        0.000    0.000   0
 DZ9      CONST_23 CAF    CAD    CAI    CAV        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
 DZ9      plan-1    CAL       0.020
 DZ9      plan-1    CAR       0.020
 DZ9      plan-1    CAS       0.020
 DZ9      plan-1    HAL       0.020
 DZ9      plan-1    CAG       0.020
 DZ9      plan-1    CAE       0.020
 DZ9      plan-1    CAH       0.020
 DZ9      plan-1    FAC       0.020
 DZ9      plan-1    HAG       0.020
 DZ9      plan-1    HAE       0.020
 DZ9      plan-1    HAH       0.020
 DZ9      plan-1    NAN       0.020
 DZ9      plan-1    HNAN      0.020
 DZ9      plan-2    NAN       0.020
 DZ9      plan-2    CAS       0.020
 DZ9      plan-2    CAQ       0.020
 DZ9      plan-2    HNAN      0.020
 DZ9      plan-3    CAQ       0.020
 DZ9      plan-3    NAN       0.020
 DZ9      plan-3    OAB       0.020
 DZ9      plan-3    CAW       0.020
 DZ9      plan-3    HNAN      0.020
 DZ9      plan-4    CAW       0.020
 DZ9      plan-4    CAQ       0.020
 DZ9      plan-4    CAT       0.020
 DZ9      plan-4    SAP       0.020
 DZ9      plan-4    NAA       0.020
 DZ9      plan-4    CAX       0.020
 DZ9      plan-4    CAY       0.020
 DZ9      plan-4    CAK       0.020
 DZ9      plan-4    CAJ       0.020
 DZ9      plan-4    HAK       0.020
 DZ9      plan-4    CAU       0.020
 DZ9      plan-4    HAJ       0.020
 DZ9      plan-4    NAM       0.020
 DZ9      plan-4    CAV       0.020
 DZ9      plan-4    HNAB      0.020
 DZ9      plan-4    HNAA      0.020
 DZ9      plan-5    NAA       0.020
 DZ9      plan-5    CAT       0.020
 DZ9      plan-5    HNAA      0.020
 DZ9      plan-5    HNAB      0.020
 DZ9      plan-6    CAV       0.020
 DZ9      plan-6    CAU       0.020
 DZ9      plan-6    CAI       0.020
 DZ9      plan-6    SAO       0.020
 DZ9      plan-6    CAD       0.020
 DZ9      plan-6    CAF       0.020
 DZ9      plan-6    HAI       0.020
 DZ9      plan-6    HAD       0.020
 DZ9      plan-6    HAF       0.020
# ------------------------------------------------------
