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
RXD      RXD '"N-[3-(2-fluoroethoxy)phenyl]-N'-(1,' non-polymer        49  31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RXD
#
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
 RXD           OAC    O    O         0.000      0.000    0.000    0.000
 RXD           CBA    C    CR6       0.000     -0.858    0.853    0.088
 RXD           NAT    N    NR16      0.000     -0.521    2.151    0.003
 RXD           HNAT   H    H         0.000      0.480    2.396   -0.137
 RXD           CBB    C    CR6       0.000     -1.418    3.144    0.091
 RXD           OAD    O    O         0.000     -1.040    4.296    0.006
 RXD           CBD    C    CR66      0.000     -2.852    2.871    0.291
 RXD           CAK    C    CR16      0.000     -3.776    3.907    0.382
 RXD           HAK    H    H         0.000     -3.447    4.936    0.305
 RXD           CAJ    C    CR16      0.000     -5.115    3.621    0.570
 RXD           HAJ    H    H         0.000     -5.831    4.430    0.642
 RXD           CBC    C    CR6       0.000     -2.286    0.456    0.291
 RXD           OAE    O    O         0.000     -2.608   -0.711    0.369
 RXD           CBE    C    CR66      0.000     -3.293    1.533    0.391
 RXD           CAM    C    CR16      0.000     -4.639    1.255    0.584
 RXD           HAM    H    H         0.000     -4.978    0.229    0.669
 RXD           CAY    C    CR6       0.000     -5.550    2.305    0.668
 RXD           NAS    N    NH1       0.000     -6.906    2.033    0.857
 RXD           HNAS   H    H         0.000     -7.469    2.648    1.428
 RXD           CAW    C    C         0.000     -7.463    0.951    0.280
 RXD           OAB    O    O         0.000     -6.771    0.167   -0.335
 RXD           CAQ    C    CH2       0.000     -8.947    0.714    0.398
 RXD           HAQ    H    H         0.000     -9.486    1.556   -0.042
 RXD           HAQA   H    H         0.000     -9.218    0.622    1.452
 RXD           CAP    C    CH2       0.000     -9.319   -0.573   -0.341
 RXD           HAP    H    H         0.000     -8.779   -1.414    0.100
 RXD           HAPA   H    H         0.000     -9.047   -0.479   -1.394
 RXD           CAV    C    C         0.000    -10.802   -0.809   -0.223
 RXD           OAA    O    O         0.000    -11.495   -0.026    0.392
 RXD           NAR    N    NH1       0.000    -11.360   -1.892   -0.800
 RXD           HNAR   H    H         0.000    -10.776   -2.584   -1.246
 RXD           CAX    C    CR6       0.000    -12.749   -2.057   -0.782
 RXD           CAH    C    CR16      0.000    -13.582   -0.946   -0.842
 RXD           HAH    H    H         0.000    -13.156    0.048   -0.902
 RXD           CAG    C    CR16      0.000    -14.954   -1.109   -0.825
 RXD           HAG    H    H         0.000    -15.602   -0.242   -0.873
 RXD           CAI    C    CR16      0.000    -15.502   -2.375   -0.747
 RXD           HAI    H    H         0.000    -16.578   -2.500   -0.732
 RXD           CAL    C    CR16      0.000    -13.298   -3.329   -0.699
 RXD           HAL    H    H         0.000    -12.651   -4.196   -0.644
 RXD           CAZ    C    CR6       0.000    -14.674   -3.488   -0.687
 RXD           OAU    O    O2        0.000    -15.214   -4.733   -0.610
 RXD           CAO    C    CH2       0.000    -16.640   -4.822   -0.596
 RXD           HAO    H    H         0.000    -17.041   -4.383   -1.512
 RXD           HAOA   H    H         0.000    -17.030   -4.278    0.267
 RXD           CAN    C    CH2       0.000    -17.058   -6.291   -0.507
 RXD           HANA   H    H         0.000    -16.595   -6.851   -1.322
 RXD           HAN    H    H         0.000    -18.145   -6.366   -0.587
 RXD           FAN    F    F         0.000    -16.643   -6.820    0.720
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
 RXD      OAC    n/a    CBA    START
 RXD      CBA    OAC    CBC    .
 RXD      NAT    CBA    CBB    .
 RXD      HNAT   NAT    .      .
 RXD      CBB    NAT    CBD    .
 RXD      OAD    CBB    .      .
 RXD      CBD    CBB    CAK    .
 RXD      CAK    CBD    CAJ    .
 RXD      HAK    CAK    .      .
 RXD      CAJ    CAK    HAJ    .
 RXD      HAJ    CAJ    .      .
 RXD      CBC    CBA    CBE    .
 RXD      OAE    CBC    .      .
 RXD      CBE    CBC    CAM    .
 RXD      CAM    CBE    CAY    .
 RXD      HAM    CAM    .      .
 RXD      CAY    CAM    NAS    .
 RXD      NAS    CAY    CAW    .
 RXD      HNAS   NAS    .      .
 RXD      CAW    NAS    CAQ    .
 RXD      OAB    CAW    .      .
 RXD      CAQ    CAW    CAP    .
 RXD      HAQ    CAQ    .      .
 RXD      HAQA   CAQ    .      .
 RXD      CAP    CAQ    CAV    .
 RXD      HAP    CAP    .      .
 RXD      HAPA   CAP    .      .
 RXD      CAV    CAP    NAR    .
 RXD      OAA    CAV    .      .
 RXD      NAR    CAV    CAX    .
 RXD      HNAR   NAR    .      .
 RXD      CAX    NAR    CAL    .
 RXD      CAH    CAX    CAG    .
 RXD      HAH    CAH    .      .
 RXD      CAG    CAH    CAI    .
 RXD      HAG    CAG    .      .
 RXD      CAI    CAG    HAI    .
 RXD      HAI    CAI    .      .
 RXD      CAL    CAX    CAZ    .
 RXD      HAL    CAL    .      .
 RXD      CAZ    CAL    OAU    .
 RXD      OAU    CAZ    CAO    .
 RXD      CAO    OAU    CAN    .
 RXD      HAO    CAO    .      .
 RXD      HAOA   CAO    .      .
 RXD      CAN    CAO    FAN    .
 RXD      HANA   CAN    .      .
 RXD      HAN    CAN    .      .
 RXD      FAN    CAN    .      END
 RXD      CAZ    CAI    .    ADD
 RXD      CAY    CAJ    .    ADD
 RXD      CBD    CBE    .    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
 RXD      FAN    CAN       single      1.370    0.020
 RXD      CAN    CAO       single      1.524    0.020
 RXD      CAO    OAU       single      1.426    0.020
 RXD      OAU    CAZ       single      1.370    0.020
 RXD      CAZ    CAI       double      1.390    0.020
 RXD      CAZ    CAL       single      1.390    0.020
 RXD      CAI    CAG       single      1.390    0.020
 RXD      CAG    CAH       double      1.390    0.020
 RXD      CAH    CAX       single      1.390    0.020
 RXD      CAL    CAX       double      1.390    0.020
 RXD      CAX    NAR       single      1.350    0.020
 RXD      NAR    CAV       single      1.330    0.020
 RXD      OAA    CAV       double      1.220    0.020
 RXD      CAV    CAP       single      1.510    0.020
 RXD      CAP    CAQ       single      1.524    0.020
 RXD      CAQ    CAW       single      1.510    0.020
 RXD      OAB    CAW       double      1.220    0.020
 RXD      CAW    NAS       single      1.330    0.020
 RXD      NAS    CAY       single      1.350    0.020
 RXD      CAY    CAJ       double      1.390    0.020
 RXD      CAY    CAM       single      1.390    0.020
 RXD      CAJ    CAK       single      1.390    0.020
 RXD      CAK    CBD       double      1.390    0.020
 RXD      CBD    CBE       single      1.490    0.020
 RXD      CBD    CBB       single      1.490    0.020
 RXD      CBE    CBC       single      1.490    0.020
 RXD      CAM    CBE       double      1.390    0.020
 RXD      OAE    CBC       double      1.250    0.020
 RXD      CBC    CBA       single      1.487    0.020
 RXD      OAD    CBB       double      1.250    0.020
 RXD      CBB    NAT       single      1.337    0.020
 RXD      NAT    CBA       single      1.337    0.020
 RXD      CBA    OAC       double      1.250    0.020
 RXD      HAN    CAN       single      1.092    0.020
 RXD      HANA   CAN       single      1.092    0.020
 RXD      HAO    CAO       single      1.092    0.020
 RXD      HAOA   CAO       single      1.092    0.020
 RXD      HAI    CAI       single      1.083    0.020
 RXD      HAG    CAG       single      1.083    0.020
 RXD      HAH    CAH       single      1.083    0.020
 RXD      HAL    CAL       single      1.083    0.020
 RXD      HNAR   NAR       single      1.010    0.020
 RXD      HAP    CAP       single      1.092    0.020
 RXD      HAPA   CAP       single      1.092    0.020
 RXD      HAQ    CAQ       single      1.092    0.020
 RXD      HAQA   CAQ       single      1.092    0.020
 RXD      HNAS   NAS       single      1.010    0.020
 RXD      HAJ    CAJ       single      1.083    0.020
 RXD      HAK    CAK       single      1.083    0.020
 RXD      HAM    CAM       single      1.083    0.020
 RXD      HNAT   NAT       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
 RXD      OAC    CBA    NAT     120.000    3.000
 RXD      OAC    CBA    CBC     120.000    3.000
 RXD      NAT    CBA    CBC     120.000    3.000
 RXD      CBA    NAT    HNAT    120.000    3.000
 RXD      CBA    NAT    CBB     120.000    3.000
 RXD      HNAT   NAT    CBB     120.000    3.000
 RXD      NAT    CBB    OAD     120.000    3.000
 RXD      NAT    CBB    CBD     120.000    3.000
 RXD      OAD    CBB    CBD     120.000    3.000
 RXD      CBB    CBD    CAK     120.000    3.000
 RXD      CBB    CBD    CBE     120.000    3.000
 RXD      CAK    CBD    CBE     120.000    3.000
 RXD      CBD    CAK    HAK     120.000    3.000
 RXD      CBD    CAK    CAJ     120.000    3.000
 RXD      HAK    CAK    CAJ     120.000    3.000
 RXD      CAK    CAJ    HAJ     120.000    3.000
 RXD      CAK    CAJ    CAY     120.000    3.000
 RXD      HAJ    CAJ    CAY     120.000    3.000
 RXD      CBA    CBC    OAE     120.000    3.000
 RXD      CBA    CBC    CBE     120.000    3.000
 RXD      OAE    CBC    CBE     120.000    3.000
 RXD      CBC    CBE    CAM     120.000    3.000
 RXD      CBC    CBE    CBD     120.000    3.000
 RXD      CAM    CBE    CBD     120.000    3.000
 RXD      CBE    CAM    HAM     120.000    3.000
 RXD      CBE    CAM    CAY     120.000    3.000
 RXD      HAM    CAM    CAY     120.000    3.000
 RXD      CAM    CAY    NAS     120.000    3.000
 RXD      CAM    CAY    CAJ     120.000    3.000
 RXD      NAS    CAY    CAJ     120.000    3.000
 RXD      CAY    NAS    HNAS    120.000    3.000
 RXD      CAY    NAS    CAW     120.000    3.000
 RXD      HNAS   NAS    CAW     120.000    3.000
 RXD      NAS    CAW    OAB     123.000    3.000
 RXD      NAS    CAW    CAQ     116.500    3.000
 RXD      OAB    CAW    CAQ     120.500    3.000
 RXD      CAW    CAQ    HAQ     109.470    3.000
 RXD      CAW    CAQ    HAQA    109.470    3.000
 RXD      CAW    CAQ    CAP     109.470    3.000
 RXD      HAQ    CAQ    HAQA    107.900    3.000
 RXD      HAQ    CAQ    CAP     109.470    3.000
 RXD      HAQA   CAQ    CAP     109.470    3.000
 RXD      CAQ    CAP    HAP     109.470    3.000
 RXD      CAQ    CAP    HAPA    109.470    3.000
 RXD      CAQ    CAP    CAV     109.470    3.000
 RXD      HAP    CAP    HAPA    107.900    3.000
 RXD      HAP    CAP    CAV     109.470    3.000
 RXD      HAPA   CAP    CAV     109.470    3.000
 RXD      CAP    CAV    OAA     120.500    3.000
 RXD      CAP    CAV    NAR     116.500    3.000
 RXD      OAA    CAV    NAR     123.000    3.000
 RXD      CAV    NAR    HNAR    120.000    3.000
 RXD      CAV    NAR    CAX     120.000    3.000
 RXD      HNAR   NAR    CAX     120.000    3.000
 RXD      NAR    CAX    CAH     120.000    3.000
 RXD      NAR    CAX    CAL     120.000    3.000
 RXD      CAH    CAX    CAL     120.000    3.000
 RXD      CAX    CAH    HAH     120.000    3.000
 RXD      CAX    CAH    CAG     120.000    3.000
 RXD      HAH    CAH    CAG     120.000    3.000
 RXD      CAH    CAG    HAG     120.000    3.000
 RXD      CAH    CAG    CAI     120.000    3.000
 RXD      HAG    CAG    CAI     120.000    3.000
 RXD      CAG    CAI    HAI     120.000    3.000
 RXD      CAG    CAI    CAZ     120.000    3.000
 RXD      HAI    CAI    CAZ     120.000    3.000
 RXD      CAX    CAL    HAL     120.000    3.000
 RXD      CAX    CAL    CAZ     120.000    3.000
 RXD      HAL    CAL    CAZ     120.000    3.000
 RXD      CAL    CAZ    OAU     120.000    3.000
 RXD      CAL    CAZ    CAI     120.000    3.000
 RXD      OAU    CAZ    CAI     120.000    3.000
 RXD      CAZ    OAU    CAO     120.000    3.000
 RXD      OAU    CAO    HAO     109.470    3.000
 RXD      OAU    CAO    HAOA    109.470    3.000
 RXD      OAU    CAO    CAN     109.470    3.000
 RXD      HAO    CAO    HAOA    107.900    3.000
 RXD      HAO    CAO    CAN     109.470    3.000
 RXD      HAOA   CAO    CAN     109.470    3.000
 RXD      CAO    CAN    HANA    109.470    3.000
 RXD      CAO    CAN    HAN     109.470    3.000
 RXD      CAO    CAN    FAN     109.500    3.000
 RXD      HANA   CAN    HAN     107.900    3.000
 RXD      HANA   CAN    FAN     109.500    3.000
 RXD      HAN    CAN    FAN     109.500    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
 RXD      CONST_1  OAC    CBA    NAT    CBB      180.000    0.000   0
 RXD      CONST_2  CBA    NAT    CBB    CBD        0.000    0.000   0
 RXD      CONST_3  NAT    CBB    CBD    CAK      180.000    0.000   0
 RXD      CONST_4  CBB    CBD    CBE    CBC        0.000    0.000   0
 RXD      CONST_5  CBB    CBD    CAK    CAJ      180.000    0.000   0
 RXD      CONST_6  CBD    CAK    CAJ    CAY        0.000    0.000   0
 RXD      CONST_7  OAC    CBA    CBC    CBE      180.000    0.000   0
 RXD      CONST_8  CBA    CBC    CBE    CAM      180.000    0.000   0
 RXD      CONST_9  CBC    CBE    CAM    CAY      180.000    0.000   0
 RXD      CONST_10 CBE    CAM    CAY    NAS      180.000    0.000   0
 RXD      CONST_11 CAM    CAY    CAJ    CAK        0.000    0.000   0
 RXD      var_1    CAM    CAY    NAS    CAW      -35.877   20.000   1
 RXD      CONST_12 CAY    NAS    CAW    CAQ      180.000    0.000   0
 RXD      var_2    NAS    CAW    CAQ    CAP     -179.976   20.000   3
 RXD      var_3    CAW    CAQ    CAP    CAV     -179.998   20.000   3
 RXD      var_4    CAQ    CAP    CAV    NAR      179.979   20.000   3
 RXD      CONST_13 CAP    CAV    NAR    CAX      180.000    0.000   0
 RXD      var_5    CAV    NAR    CAX    CAL     -146.321   20.000   1
 RXD      CONST_14 NAR    CAX    CAH    CAG      180.000    0.000   0
 RXD      CONST_15 CAX    CAH    CAG    CAI        0.000    0.000   0
 RXD      CONST_16 CAH    CAG    CAI    CAZ        0.000    0.000   0
 RXD      CONST_17 NAR    CAX    CAL    CAZ      180.000    0.000   0
 RXD      CONST_18 CAX    CAL    CAZ    OAU      180.000    0.000   0
 RXD      CONST_19 CAL    CAZ    CAI    CAG        0.000    0.000   0
 RXD      var_6    CAL    CAZ    OAU    CAO      179.709   20.000   1
 RXD      var_7    CAZ    OAU    CAO    CAN     -179.989   20.000   1
 RXD      var_8    OAU    CAO    CAN    FAN       65.035   20.000   3
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
 RXD      plan-1    CAZ       0.020
 RXD      plan-1    OAU       0.020
 RXD      plan-1    CAI       0.020
 RXD      plan-1    CAL       0.020
 RXD      plan-1    CAG       0.020
 RXD      plan-1    CAH       0.020
 RXD      plan-1    CAX       0.020
 RXD      plan-1    HAI       0.020
 RXD      plan-1    HAG       0.020
 RXD      plan-1    HAH       0.020
 RXD      plan-1    HAL       0.020
 RXD      plan-1    NAR       0.020
 RXD      plan-1    HNAR      0.020
 RXD      plan-2    NAR       0.020
 RXD      plan-2    CAX       0.020
 RXD      plan-2    CAV       0.020
 RXD      plan-2    HNAR      0.020
 RXD      plan-3    CAV       0.020
 RXD      plan-3    NAR       0.020
 RXD      plan-3    OAA       0.020
 RXD      plan-3    CAP       0.020
 RXD      plan-3    HNAR      0.020
 RXD      plan-4    CAW       0.020
 RXD      plan-4    CAQ       0.020
 RXD      plan-4    OAB       0.020
 RXD      plan-4    NAS       0.020
 RXD      plan-4    HNAS      0.020
 RXD      plan-5    NAS       0.020
 RXD      plan-5    CAW       0.020
 RXD      plan-5    CAY       0.020
 RXD      plan-5    HNAS      0.020
 RXD      plan-6    CAY       0.020
 RXD      plan-6    NAS       0.020
 RXD      plan-6    CAJ       0.020
 RXD      plan-6    CAM       0.020
 RXD      plan-6    CAK       0.020
 RXD      plan-6    HAJ       0.020
 RXD      plan-6    CBD       0.020
 RXD      plan-6    HAK       0.020
 RXD      plan-6    CBE       0.020
 RXD      plan-6    CBB       0.020
 RXD      plan-6    CBC       0.020
 RXD      plan-6    NAT       0.020
 RXD      plan-6    CBA       0.020
 RXD      plan-6    OAE       0.020
 RXD      plan-6    HAM       0.020
 RXD      plan-6    OAD       0.020
 RXD      plan-6    HNAT      0.020
 RXD      plan-6    OAC       0.020
 RXD      plan-6    HNAS      0.020
# ------------------------------------------------------
