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
NNF      NNF '2-[4-(4-fluorophenyl)piperazin-1-yl]' non-polymer        38  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NNF
#
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
 NNF           FAC    F    F         0.000      0.000    0.000    0.000
 NNF           CAP    C    CR6       0.000     -1.333   -0.004    0.220
 NNF           CAD    C    CR16      0.000     -1.925   -1.080    0.859
 NNF           HAD    H    H         0.000     -1.319   -1.918    1.181
 NNF           CAE    C    CR16      0.000     -2.106    1.068   -0.194
 NNF           HAE    H    H         0.000     -1.641    1.909   -0.694
 NNF           CAG    C    CR16      0.000     -3.468    1.066    0.030
 NNF           HAG    H    H         0.000     -4.072    1.905   -0.293
 NNF           CAQ    C    CR6       0.000     -4.064   -0.012    0.671
 NNF           CAF    C    CR16      0.000     -3.288   -1.087    1.085
 NNF           HAF    H    H         0.000     -3.750   -1.929    1.585
 NNF           NAT    N    NT        0.000     -5.443   -0.017    0.898
 NNF           CAI    C    CH2       0.000     -6.066    1.209    0.382
 NNF           HAIA   H    H         0.000     -6.001    1.220   -0.708
 NNF           HAI    H    H         0.000     -5.545    2.080    0.785
 NNF           CAJ    C    CH2       0.000     -6.068   -1.215    0.321
 NNF           HAJ    H    H         0.000     -5.548   -2.106    0.680
 NNF           HAJA   H    H         0.000     -6.003   -1.171   -0.769
 NNF           CAL    C    CH2       0.000     -7.540   -1.275    0.744
 NNF           HAL    H    H         0.000     -7.610   -1.424    1.823
 NNF           HALA   H    H         0.000     -8.041   -2.097    0.230
 NNF           NAU    N    N         0.000     -8.182   -0.003    0.381
 NNF           CAK    C    CH2       0.000     -7.537    1.250    0.808
 NNF           HAKA   H    H         0.000     -7.601    1.349    1.894
 NNF           HAK    H    H         0.000     -8.031    2.102    0.336
 NNF           CAR    C    CR6       0.000     -9.349    0.017   -0.334
 NNF           NAN    N    NR16      0.000     -9.977    1.202   -0.556
 NNF           HNAN   H    H         0.000     -9.572    2.085   -0.185
 NNF           CAS    C    CR6       0.000    -11.129    1.229   -1.262
 NNF           CAH    C    CR16      0.000    -11.650    0.018   -1.751
 NNF           HAH    H    H         0.000    -12.572    0.005   -2.319
 NNF           OAB    O    O         0.000    -11.706    2.284   -1.469
 NNF           NAM    N    NRD6      0.000     -9.843   -1.114   -0.797
 NNF           CAO    C    CR6       0.000    -10.974   -1.140   -1.498
 NNF           CAA    C    CH3       0.000    -11.512   -2.452   -2.011
 NNF           HAAB   H    H         0.000    -11.226   -3.232   -1.355
 NNF           HAAA   H    H         0.000    -12.569   -2.404   -2.064
 NNF           HAA    H    H         0.000    -11.119   -2.641   -2.976
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
 NNF      FAC    n/a    CAP    START
 NNF      CAP    FAC    CAE    .
 NNF      CAD    CAP    HAD    .
 NNF      HAD    CAD    .      .
 NNF      CAE    CAP    CAG    .
 NNF      HAE    CAE    .      .
 NNF      CAG    CAE    CAQ    .
 NNF      HAG    CAG    .      .
 NNF      CAQ    CAG    NAT    .
 NNF      CAF    CAQ    HAF    .
 NNF      HAF    CAF    .      .
 NNF      NAT    CAQ    CAJ    .
 NNF      CAI    NAT    HAI    .
 NNF      HAIA   CAI    .      .
 NNF      HAI    CAI    .      .
 NNF      CAJ    NAT    CAL    .
 NNF      HAJ    CAJ    .      .
 NNF      HAJA   CAJ    .      .
 NNF      CAL    CAJ    NAU    .
 NNF      HAL    CAL    .      .
 NNF      HALA   CAL    .      .
 NNF      NAU    CAL    CAR    .
 NNF      CAK    NAU    HAK    .
 NNF      HAKA   CAK    .      .
 NNF      HAK    CAK    .      .
 NNF      CAR    NAU    NAM    .
 NNF      NAN    CAR    CAS    .
 NNF      HNAN   NAN    .      .
 NNF      CAS    NAN    OAB    .
 NNF      CAH    CAS    HAH    .
 NNF      HAH    CAH    .      .
 NNF      OAB    CAS    .      .
 NNF      NAM    CAR    CAO    .
 NNF      CAO    NAM    CAA    .
 NNF      CAA    CAO    HAA    .
 NNF      HAAB   CAA    .      .
 NNF      HAAA   CAA    .      .
 NNF      HAA    CAA    .      END
 NNF      CAD    CAF    .    ADD
 NNF      CAH    CAO    .    ADD
 NNF      CAI    CAK    .    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
 NNF      CAA    CAO       single      1.506    0.020
 NNF      OAB    CAS       double      1.250    0.020
 NNF      CAP    FAC       single      1.345    0.020
 NNF      CAD    CAF       double      1.390    0.020
 NNF      CAD    CAP       single      1.390    0.020
 NNF      CAG    CAE       single      1.390    0.020
 NNF      CAE    CAP       double      1.390    0.020
 NNF      CAF    CAQ       single      1.390    0.020
 NNF      CAQ    CAG       double      1.390    0.020
 NNF      CAH    CAO       double      1.390    0.020
 NNF      CAH    CAS       single      1.390    0.020
 NNF      CAI    CAK       single      1.524    0.020
 NNF      CAI    NAT       single      1.469    0.020
 NNF      CAL    CAJ       single      1.524    0.020
 NNF      CAJ    NAT       single      1.469    0.020
 NNF      CAK    NAU       single      1.455    0.020
 NNF      NAU    CAL       single      1.455    0.020
 NNF      CAO    NAM       single      1.350    0.020
 NNF      NAM    CAR       double      1.350    0.020
 NNF      NAN    CAR       single      1.337    0.020
 NNF      CAS    NAN       single      1.337    0.020
 NNF      NAT    CAQ       single      1.405    0.020
 NNF      CAR    NAU       single      1.400    0.020
 NNF      HAA    CAA       single      1.059    0.020
 NNF      HAAA   CAA       single      1.059    0.020
 NNF      HAAB   CAA       single      1.059    0.020
 NNF      HAD    CAD       single      1.083    0.020
 NNF      HAE    CAE       single      1.083    0.020
 NNF      HAF    CAF       single      1.083    0.020
 NNF      HAG    CAG       single      1.083    0.020
 NNF      HAH    CAH       single      1.083    0.020
 NNF      HAI    CAI       single      1.092    0.020
 NNF      HAIA   CAI       single      1.092    0.020
 NNF      HAJ    CAJ       single      1.092    0.020
 NNF      HAJA   CAJ       single      1.092    0.020
 NNF      HAK    CAK       single      1.092    0.020
 NNF      HAKA   CAK       single      1.092    0.020
 NNF      HAL    CAL       single      1.092    0.020
 NNF      HALA   CAL       single      1.092    0.020
 NNF      HNAN   NAN       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
 NNF      FAC    CAP    CAD     120.000    3.000
 NNF      FAC    CAP    CAE     120.000    3.000
 NNF      CAD    CAP    CAE     120.000    3.000
 NNF      CAP    CAD    HAD     120.000    3.000
 NNF      CAP    CAD    CAF     120.000    3.000
 NNF      HAD    CAD    CAF     120.000    3.000
 NNF      CAP    CAE    HAE     120.000    3.000
 NNF      CAP    CAE    CAG     120.000    3.000
 NNF      HAE    CAE    CAG     120.000    3.000
 NNF      CAE    CAG    HAG     120.000    3.000
 NNF      CAE    CAG    CAQ     120.000    3.000
 NNF      HAG    CAG    CAQ     120.000    3.000
 NNF      CAG    CAQ    CAF     120.000    3.000
 NNF      CAG    CAQ    NAT     120.000    3.000
 NNF      CAF    CAQ    NAT     120.000    3.000
 NNF      CAQ    CAF    HAF     120.000    3.000
 NNF      CAQ    CAF    CAD     120.000    3.000
 NNF      HAF    CAF    CAD     120.000    3.000
 NNF      CAQ    NAT    CAI     109.500    3.000
 NNF      CAQ    NAT    CAJ     109.500    3.000
 NNF      CAI    NAT    CAJ     109.470    3.000
 NNF      NAT    CAI    HAIA    109.470    3.000
 NNF      NAT    CAI    HAI     109.470    3.000
 NNF      NAT    CAI    CAK     109.470    3.000
 NNF      HAIA   CAI    HAI     107.900    3.000
 NNF      HAIA   CAI    CAK     109.470    3.000
 NNF      HAI    CAI    CAK     109.470    3.000
 NNF      NAT    CAJ    HAJ     109.470    3.000
 NNF      NAT    CAJ    HAJA    109.470    3.000
 NNF      NAT    CAJ    CAL     109.470    3.000
 NNF      HAJ    CAJ    HAJA    107.900    3.000
 NNF      HAJ    CAJ    CAL     109.470    3.000
 NNF      HAJA   CAJ    CAL     109.470    3.000
 NNF      CAJ    CAL    HAL     109.470    3.000
 NNF      CAJ    CAL    HALA    109.470    3.000
 NNF      CAJ    CAL    NAU     105.000    3.000
 NNF      HAL    CAL    HALA    107.900    3.000
 NNF      HAL    CAL    NAU     109.470    3.000
 NNF      HALA   CAL    NAU     109.470    3.000
 NNF      CAL    NAU    CAK     120.000    3.000
 NNF      CAL    NAU    CAR     120.000    3.000
 NNF      CAK    NAU    CAR     120.000    3.000
 NNF      NAU    CAK    HAKA    109.470    3.000
 NNF      NAU    CAK    HAK     109.470    3.000
 NNF      NAU    CAK    CAI     105.000    3.000
 NNF      HAKA   CAK    HAK     107.900    3.000
 NNF      HAKA   CAK    CAI     109.470    3.000
 NNF      HAK    CAK    CAI     109.470    3.000
 NNF      NAU    CAR    NAN     120.000    3.000
 NNF      NAU    CAR    NAM     120.000    3.000
 NNF      NAN    CAR    NAM     120.000    3.000
 NNF      CAR    NAN    HNAN    120.000    3.000
 NNF      CAR    NAN    CAS     120.000    3.000
 NNF      HNAN   NAN    CAS     120.000    3.000
 NNF      NAN    CAS    CAH     120.000    3.000
 NNF      NAN    CAS    OAB     120.000    3.000
 NNF      CAH    CAS    OAB     120.000    3.000
 NNF      CAS    CAH    HAH     120.000    3.000
 NNF      CAS    CAH    CAO     120.000    3.000
 NNF      HAH    CAH    CAO     120.000    3.000
 NNF      CAR    NAM    CAO     120.000    3.000
 NNF      NAM    CAO    CAA     120.000    3.000
 NNF      NAM    CAO    CAH     120.000    3.000
 NNF      CAA    CAO    CAH     120.000    3.000
 NNF      CAO    CAA    HAAB    109.470    3.000
 NNF      CAO    CAA    HAAA    109.470    3.000
 NNF      CAO    CAA    HAA     109.470    3.000
 NNF      HAAB   CAA    HAAA    109.470    3.000
 NNF      HAAB   CAA    HAA     109.470    3.000
 NNF      HAAA   CAA    HAA     109.470    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
 NNF      CONST_1  FAC    CAP    CAD    CAF      180.000    0.000   0
 NNF      CONST_2  CAP    CAD    CAF    CAQ        0.000    0.000   0
 NNF      CONST_3  FAC    CAP    CAE    CAG      180.000    0.000   0
 NNF      CONST_4  CAP    CAE    CAG    CAQ        0.000    0.000   0
 NNF      CONST_5  CAE    CAG    CAQ    NAT      180.000    0.000   0
 NNF      CONST_6  CAG    CAQ    CAF    CAD        0.000    0.000   0
 NNF      var_1    CAG    CAQ    NAT    CAJ      124.270   20.000   1
 NNF      var_2    CAQ    NAT    CAI    CAK      180.000   20.000   1
 NNF      var_3    NAT    CAI    CAK    NAU      -60.000   20.000   3
 NNF      var_4    CAQ    NAT    CAJ    CAL      180.000   20.000   1
 NNF      var_5    NAT    CAJ    CAL    NAU       60.000   20.000   3
 NNF      var_6    CAJ    CAL    NAU    CAR      120.000   20.000   1
 NNF      var_7    CAL    NAU    CAK    CAI       60.000   20.000   1
 NNF      var_8    CAL    NAU    CAR    NAM       -5.669   20.000   1
 NNF      CONST_7  NAU    CAR    NAN    CAS      180.000    0.000   0
 NNF      CONST_8  CAR    NAN    CAS    OAB      180.000    0.000   0
 NNF      CONST_9  NAN    CAS    CAH    CAO        0.000    0.000   0
 NNF      CONST_10 CAS    CAH    CAO    NAM        0.000    0.000   0
 NNF      CONST_11 NAU    CAR    NAM    CAO      180.000    0.000   0
 NNF      CONST_12 CAR    NAM    CAO    CAA      180.000    0.000   0
 NNF      var_9    NAM    CAO    CAA    HAA      -90.051   20.000   1
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
 NNF      chir_01  NAT    CAI    CAJ    CAQ       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
 NNF      plan-1    CAD       0.020
 NNF      plan-1    CAF       0.020
 NNF      plan-1    CAP       0.020
 NNF      plan-1    HAD       0.020
 NNF      plan-1    CAE       0.020
 NNF      plan-1    CAG       0.020
 NNF      plan-1    CAQ       0.020
 NNF      plan-1    HAE       0.020
 NNF      plan-1    HAF       0.020
 NNF      plan-1    HAG       0.020
 NNF      plan-1    FAC       0.020
 NNF      plan-1    NAT       0.020
 NNF      plan-2    CAH       0.020
 NNF      plan-2    CAO       0.020
 NNF      plan-2    CAS       0.020
 NNF      plan-2    HAH       0.020
 NNF      plan-2    NAM       0.020
 NNF      plan-2    NAN       0.020
 NNF      plan-2    CAR       0.020
 NNF      plan-2    HNAN      0.020
 NNF      plan-2    CAA       0.020
 NNF      plan-2    NAU       0.020
 NNF      plan-2    OAB       0.020
 NNF      plan-3    NAU       0.020
 NNF      plan-3    CAK       0.020
 NNF      plan-3    CAL       0.020
 NNF      plan-3    CAR       0.020
# ------------------------------------------------------
