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
IFB      IFB 'N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOB' non-polymer        35  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IFB
#
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
 IFB           FAE    F    F         0.000      0.000    0.000    0.000
 IFB           CAS    C    CR6       0.000     -1.322   -0.279    0.014
 IFB           CAJ    C    CR16      0.000     -1.843   -1.102    0.998
 IFB           HAJ    H    H         0.000     -1.191   -1.520    1.755
 IFB           CAT    C    CR6       0.000     -3.195   -1.390    1.015
 IFB           FAF    F    F         0.000     -3.703   -2.193    1.976
 IFB           CAH    C    CR16      0.000     -2.151    0.254   -0.960
 IFB           HAH    H    H         0.000     -1.737    0.894   -1.730
 IFB           CAI    C    CR16      0.000     -3.501   -0.027   -0.952
 IFB           HAI    H    H         0.000     -4.147    0.391   -1.714
 IFB           CAY    C    CR6       0.000     -4.033   -0.850    0.039
 IFB           CAW    C    CR6       0.000     -5.484   -1.157    0.052
 IFB           CAL    C    CR16      0.000     -6.413   -0.126   -0.036
 IFB           HAL    H    H         0.000     -6.078    0.902   -0.113
 IFB           CAK    C    CR16      0.000     -5.917   -2.480    0.153
 IFB           HAK    H    H         0.000     -5.191   -3.281    0.217
 IFB           CAU    C    CR6       0.000     -7.265   -2.771    0.171
 IFB           IAG    I    I         0.000     -7.901   -4.761    0.330
 IFB           CAV    C    CR6       0.000     -8.202   -1.750    0.084
 IFB           OAD    O    OH1       0.000     -9.527   -2.040    0.101
 IFB           HOAD   H    H         0.000     -9.836   -2.183   -0.803
 IFB           CAX    C    CR6       0.000     -7.776   -0.418   -0.023
 IFB           CAR    C    C         0.000     -8.768    0.671   -0.117
 IFB           OAC    O    O         0.000     -9.956    0.413   -0.106
 IFB           NAO    N    NH1       0.000     -8.357    1.950   -0.214
 IFB           HNAO   H    H         0.000     -7.370    2.164   -0.223
 IFB           CAM    C    CH2       0.000     -9.341    3.031   -0.308
 IFB           HAM1   H    H         0.000     -9.975    3.023    0.582
 IFB           HAM2   H    H         0.000     -9.960    2.884   -1.195
 IFB           CAN    C    CH2       0.000     -8.615    4.375   -0.407
 IFB           HAN1   H    H         0.000     -7.982    4.381   -1.296
 IFB           HAN2   H    H         0.000     -7.996    4.520    0.481
 IFB           CAQ    C    C         0.000     -9.628    5.487   -0.502
 IFB           OAP    O    OC       -0.500    -10.851    5.221   -0.491
 IFB           OAB    O    OC       -0.500     -9.247    6.675   -0.587
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
 IFB      FAE    n/a    CAS    START
 IFB      CAS    FAE    CAH    .
 IFB      CAJ    CAS    CAT    .
 IFB      HAJ    CAJ    .      .
 IFB      CAT    CAJ    FAF    .
 IFB      FAF    CAT    .      .
 IFB      CAH    CAS    CAI    .
 IFB      HAH    CAH    .      .
 IFB      CAI    CAH    CAY    .
 IFB      HAI    CAI    .      .
 IFB      CAY    CAI    CAW    .
 IFB      CAW    CAY    CAK    .
 IFB      CAL    CAW    HAL    .
 IFB      HAL    CAL    .      .
 IFB      CAK    CAW    CAU    .
 IFB      HAK    CAK    .      .
 IFB      CAU    CAK    CAV    .
 IFB      IAG    CAU    .      .
 IFB      CAV    CAU    CAX    .
 IFB      OAD    CAV    HOAD   .
 IFB      HOAD   OAD    .      .
 IFB      CAX    CAV    CAR    .
 IFB      CAR    CAX    NAO    .
 IFB      OAC    CAR    .      .
 IFB      NAO    CAR    CAM    .
 IFB      HNAO   NAO    .      .
 IFB      CAM    NAO    CAN    .
 IFB      HAM1   CAM    .      .
 IFB      HAM2   CAM    .      .
 IFB      CAN    CAM    CAQ    .
 IFB      HAN1   CAN    .      .
 IFB      HAN2   CAN    .      .
 IFB      CAQ    CAN    OAB    .
 IFB      OAP    CAQ    .      .
 IFB      OAB    CAQ    .      END
 IFB      CAX    CAL    .    ADD
 IFB      CAY    CAT    .    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
 IFB      OAP    CAQ       deloc       1.250    0.020
 IFB      CAQ    CAN       single      1.510    0.020
 IFB      OAB    CAQ       deloc       1.250    0.020
 IFB      CAN    CAM       single      1.524    0.020
 IFB      HAN1   CAN       single      1.092    0.020
 IFB      HAN2   CAN       single      1.092    0.020
 IFB      CAM    NAO       single      1.450    0.020
 IFB      HAM1   CAM       single      1.092    0.020
 IFB      HAM2   CAM       single      1.092    0.020
 IFB      NAO    CAR       single      1.330    0.020
 IFB      HNAO   NAO       single      1.010    0.020
 IFB      CAR    CAX       single      1.500    0.020
 IFB      OAC    CAR       double      1.220    0.020
 IFB      CAX    CAL       single      1.390    0.020
 IFB      CAX    CAV       double      1.487    0.020
 IFB      CAL    CAW       double      1.390    0.020
 IFB      HAL    CAL       single      1.083    0.020
 IFB      CAV    CAU       single      1.487    0.020
 IFB      OAD    CAV       single      1.362    0.020
 IFB      HOAD   OAD       single      0.967    0.020
 IFB      CAU    CAK       double      1.390    0.020
 IFB      IAG    CAU       single      2.090    0.020
 IFB      CAK    CAW       single      1.390    0.020
 IFB      HAK    CAK       single      1.083    0.020
 IFB      CAW    CAY       single      1.487    0.020
 IFB      CAY    CAT       double      1.487    0.020
 IFB      CAY    CAI       single      1.390    0.020
 IFB      CAT    CAJ       single      1.390    0.020
 IFB      FAF    CAT       single      1.345    0.020
 IFB      CAI    CAH       double      1.390    0.020
 IFB      HAI    CAI       single      1.083    0.020
 IFB      CAH    CAS       single      1.390    0.020
 IFB      HAH    CAH       single      1.083    0.020
 IFB      CAS    FAE       single      1.345    0.020
 IFB      CAJ    CAS       double      1.390    0.020
 IFB      HAJ    CAJ       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
 IFB      FAE    CAS    CAJ     120.000    3.000
 IFB      FAE    CAS    CAH     120.000    3.000
 IFB      CAJ    CAS    CAH     120.000    3.000
 IFB      CAS    CAJ    HAJ     120.000    3.000
 IFB      CAS    CAJ    CAT     120.000    3.000
 IFB      HAJ    CAJ    CAT     120.000    3.000
 IFB      CAJ    CAT    FAF     120.000    3.000
 IFB      CAJ    CAT    CAY     120.000    3.000
 IFB      FAF    CAT    CAY     120.000    3.000
 IFB      CAS    CAH    HAH     120.000    3.000
 IFB      CAS    CAH    CAI     120.000    3.000
 IFB      HAH    CAH    CAI     120.000    3.000
 IFB      CAH    CAI    HAI     120.000    3.000
 IFB      CAH    CAI    CAY     120.000    3.000
 IFB      HAI    CAI    CAY     120.000    3.000
 IFB      CAI    CAY    CAW     120.000    3.000
 IFB      CAI    CAY    CAT     120.000    3.000
 IFB      CAW    CAY    CAT     120.000    3.000
 IFB      CAY    CAW    CAL     120.000    3.000
 IFB      CAY    CAW    CAK     120.000    3.000
 IFB      CAL    CAW    CAK     120.000    3.000
 IFB      CAW    CAL    HAL     120.000    3.000
 IFB      CAW    CAL    CAX     120.000    3.000
 IFB      HAL    CAL    CAX     120.000    3.000
 IFB      CAW    CAK    HAK     120.000    3.000
 IFB      CAW    CAK    CAU     120.000    3.000
 IFB      HAK    CAK    CAU     120.000    3.000
 IFB      CAK    CAU    IAG     120.000    3.000
 IFB      CAK    CAU    CAV     120.000    3.000
 IFB      IAG    CAU    CAV     120.000    3.000
 IFB      CAU    CAV    OAD     120.000    3.000
 IFB      CAU    CAV    CAX     120.000    3.000
 IFB      OAD    CAV    CAX     120.000    3.000
 IFB      CAV    OAD    HOAD    109.470    3.000
 IFB      CAV    CAX    CAR     120.000    3.000
 IFB      CAV    CAX    CAL     120.000    3.000
 IFB      CAR    CAX    CAL     120.000    3.000
 IFB      CAX    CAR    OAC     120.500    3.000
 IFB      CAX    CAR    NAO     120.000    3.000
 IFB      OAC    CAR    NAO     123.000    3.000
 IFB      CAR    NAO    HNAO    120.000    3.000
 IFB      CAR    NAO    CAM     121.500    3.000
 IFB      HNAO   NAO    CAM     118.500    3.000
 IFB      NAO    CAM    HAM1    109.470    3.000
 IFB      NAO    CAM    HAM2    109.470    3.000
 IFB      NAO    CAM    CAN     112.000    3.000
 IFB      HAM1   CAM    HAM2    107.900    3.000
 IFB      HAM1   CAM    CAN     109.470    3.000
 IFB      HAM2   CAM    CAN     109.470    3.000
 IFB      CAM    CAN    HAN1    109.470    3.000
 IFB      CAM    CAN    HAN2    109.470    3.000
 IFB      CAM    CAN    CAQ     109.470    3.000
 IFB      HAN1   CAN    HAN2    107.900    3.000
 IFB      HAN1   CAN    CAQ     109.470    3.000
 IFB      HAN2   CAN    CAQ     109.470    3.000
 IFB      CAN    CAQ    OAP     118.500    3.000
 IFB      CAN    CAQ    OAB     118.500    3.000
 IFB      OAP    CAQ    OAB     123.000    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
 IFB      CONST_1  FAE    CAS    CAJ    CAT      180.000    0.000   0
 IFB      CONST_2  CAS    CAJ    CAT    FAF      180.000    0.000   0
 IFB      CONST_3  FAE    CAS    CAH    CAI      180.000    0.000   0
 IFB      CONST_4  CAS    CAH    CAI    CAY        0.000    0.000   0
 IFB      CONST_5  CAH    CAI    CAY    CAW      180.000    0.000   0
 IFB      CONST_6  CAI    CAY    CAT    CAJ        0.000    0.000   0
 IFB      CONST_7  CAI    CAY    CAW    CAK      180.000    0.000   0
 IFB      CONST_8  CAY    CAW    CAL    CAX      180.000    0.000   0
 IFB      CONST_9  CAY    CAW    CAK    CAU      180.000    0.000   0
 IFB      CONST_10 CAW    CAK    CAU    CAV        0.000    0.000   0
 IFB      CONST_11 CAK    CAU    CAV    CAX        0.000    0.000   0
 IFB      var_1    CAU    CAV    OAD    HOAD     -89.983   20.000   1
 IFB      CONST_12 CAU    CAV    CAX    CAR      180.000    0.000   0
 IFB      CONST_13 CAV    CAX    CAL    CAW        0.000    0.000   0
 IFB      var_2    CAV    CAX    CAR    NAO      179.745   20.000   1
 IFB      CONST_14 CAX    CAR    NAO    CAM      180.000    0.000   0
 IFB      var_3    CAR    NAO    CAM    CAN      179.967   20.000   3
 IFB      var_4    NAO    CAM    CAN    CAQ     -179.970   20.000   3
 IFB      var_5    CAM    CAN    CAQ    OAB      179.745   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
 IFB      plan-1    CAQ       0.020
 IFB      plan-1    OAP       0.020
 IFB      plan-1    OAB       0.020
 IFB      plan-1    CAN       0.020
 IFB      plan-2    NAO       0.020
 IFB      plan-2    CAM       0.020
 IFB      plan-2    CAR       0.020
 IFB      plan-2    HNAO      0.020
 IFB      plan-3    CAR       0.020
 IFB      plan-3    NAO       0.020
 IFB      plan-3    OAC       0.020
 IFB      plan-3    CAX       0.020
 IFB      plan-3    HNAO      0.020
 IFB      plan-4    CAX       0.020
 IFB      plan-4    CAR       0.020
 IFB      plan-4    CAL       0.020
 IFB      plan-4    CAV       0.020
 IFB      plan-4    CAU       0.020
 IFB      plan-4    CAK       0.020
 IFB      plan-4    CAW       0.020
 IFB      plan-4    HAL       0.020
 IFB      plan-4    OAD       0.020
 IFB      plan-4    IAG       0.020
 IFB      plan-4    HAK       0.020
 IFB      plan-4    CAY       0.020
 IFB      plan-5    CAY       0.020
 IFB      plan-5    CAW       0.020
 IFB      plan-5    CAT       0.020
 IFB      plan-5    CAI       0.020
 IFB      plan-5    CAH       0.020
 IFB      plan-5    CAS       0.020
 IFB      plan-5    CAJ       0.020
 IFB      plan-5    FAF       0.020
 IFB      plan-5    HAI       0.020
 IFB      plan-5    HAH       0.020
 IFB      plan-5    FAE       0.020
 IFB      plan-5    HAJ       0.020
# ------------------------------------------------------
