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
FG5      FG5 '"(2-{[(1-benzofuran-2-ylsulfonyl)ami' non-polymer        46  29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FG5
#
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
 FG5           OXT    O    OC       -0.500      0.000    0.000    0.000
 FG5           C      C    C         0.000     -0.247   -0.962   -0.761
 FG5           O      O    OC       -0.500      0.329   -2.059   -0.589
 FG5           CA     C    CH2       0.000     -1.241   -0.800   -1.881
 FG5           HA     H    H         0.000     -2.060   -1.510   -1.745
 FG5           HAA    H    H         0.000     -0.748   -0.993   -2.836
 FG5           N      N    NR5       0.000     -1.771    0.566   -1.870
 FG5           CBA    C    CR56      0.000     -1.227    1.633   -2.554
 FG5           CAK    C    CR16      0.000     -0.123    1.768   -3.390
 FG5           HAK    H    H         0.000      0.500    0.909   -3.608
 FG5           CAY    C    CR56      0.000     -2.029    2.755   -2.279
 FG5           CAL    C    CR16      0.000     -1.717    3.992   -2.845
 FG5           HAL    H    H         0.000     -2.335    4.857   -2.639
 FG5           CAU    C    CR6       0.000     -0.616    4.107   -3.670
 FG5           CAH    C    CR16      0.000      0.176    2.994   -3.942
 FG5           HAH    H    H         0.000      1.036    3.094   -4.592
 FG5           OAR    O    O2        0.000     -0.303    5.310   -4.220
 FG5           CAA    C    CH3       0.000      0.849    5.359   -5.064
 FG5           HAAC   H    H         0.000      0.716    4.699   -5.882
 FG5           HAAB   H    H         0.000      0.980    6.346   -5.426
 FG5           HAAA   H    H         0.000      1.705    5.069   -4.512
 FG5           CAM    C    CR15      0.000     -3.086    2.285   -1.380
 FG5           HAM    H    H         0.000     -3.886    2.883   -0.960
 FG5           CAV    C    CR5       0.000     -2.876    0.976   -1.175
 FG5           CAO    C    CH2       0.000     -3.730    0.088   -0.307
 FG5           HAO    H    H         0.000     -4.233    0.694    0.449
 FG5           HAOA   H    H         0.000     -3.098   -0.654    0.186
 FG5           NAQ    N    NH1       0.000     -4.729   -0.592   -1.135
 FG5           HNAQ   H    H         0.000     -4.914   -0.265   -2.073
 FG5           SBC    S    ST        0.000     -5.554   -1.895   -0.535
 FG5           OAC    O    OS        0.000     -6.459   -2.300   -1.553
 FG5           OAD    O    OS        0.000     -4.580   -2.762    0.029
 FG5           CAW    C    CR5       0.000     -6.540   -1.315    0.806
 FG5           OAS    O    O2        0.000     -6.142   -1.266    2.089
 FG5           CAZ    C    CR56      0.000     -7.121   -0.778    2.877
 FG5           CAJ    C    CR16      0.000     -7.215   -0.533    4.241
 FG5           HAJ    H    H         0.000     -6.376   -0.749    4.889
 FG5           CAG    C    CR16      0.000     -8.379   -0.013    4.768
 FG5           HAG    H    H         0.000     -8.447    0.177    5.833
 FG5           CAX    C    CR56      0.000     -8.220   -0.491    2.049
 FG5           CAN    C    CR15      0.000     -7.795   -0.859    0.693
 FG5           HAN    H    H         0.000     -8.379   -0.779   -0.216
 FG5           CAI    C    CR16      0.000     -9.389    0.034    2.595
 FG5           HAI    H    H         0.000    -10.236    0.257    1.958
 FG5           CAF    C    CR16      0.000     -9.463    0.269    3.951
 FG5           HAF    H    H         0.000    -10.370    0.675    4.380
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
 FG5      OXT    n/a    C      START
 FG5      C      OXT    CA     .
 FG5      O      C      .      .
 FG5      CA     C      N      .
 FG5      HA     CA     .      .
 FG5      HAA    CA     .      .
 FG5      N      CA     CBA    .
 FG5      CBA    N      CAY    .
 FG5      CAK    CBA    HAK    .
 FG5      HAK    CAK    .      .
 FG5      CAY    CBA    CAM    .
 FG5      CAL    CAY    CAU    .
 FG5      HAL    CAL    .      .
 FG5      CAU    CAL    OAR    .
 FG5      CAH    CAU    HAH    .
 FG5      HAH    CAH    .      .
 FG5      OAR    CAU    CAA    .
 FG5      CAA    OAR    HAAA   .
 FG5      HAAC   CAA    .      .
 FG5      HAAB   CAA    .      .
 FG5      HAAA   CAA    .      .
 FG5      CAM    CAY    CAV    .
 FG5      HAM    CAM    .      .
 FG5      CAV    CAM    CAO    .
 FG5      CAO    CAV    NAQ    .
 FG5      HAO    CAO    .      .
 FG5      HAOA   CAO    .      .
 FG5      NAQ    CAO    SBC    .
 FG5      HNAQ   NAQ    .      .
 FG5      SBC    NAQ    CAW    .
 FG5      OAC    SBC    .      .
 FG5      OAD    SBC    .      .
 FG5      CAW    SBC    OAS    .
 FG5      OAS    CAW    CAZ    .
 FG5      CAZ    OAS    CAX    .
 FG5      CAJ    CAZ    CAG    .
 FG5      HAJ    CAJ    .      .
 FG5      CAG    CAJ    HAG    .
 FG5      HAG    CAG    .      .
 FG5      CAX    CAZ    CAI    .
 FG5      CAN    CAX    HAN    .
 FG5      HAN    CAN    .      .
 FG5      CAI    CAX    CAF    .
 FG5      HAI    CAI    .      .
 FG5      CAF    CAI    HAF    .
 FG5      HAF    CAF    .      END
 FG5      N      CAV    .    ADD
 FG5      CAF    CAG    .    ADD
 FG5      CAH    CAK    .    ADD
 FG5      CAN    CAW    .    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
 FG5      C      OXT       deloc       1.250    0.020
 FG5      O      C         deloc       1.250    0.020
 FG5      CA     C         single      1.510    0.020
 FG5      N      CAV       single      1.337    0.020
 FG5      N      CA        single      1.462    0.020
 FG5      CBA    N         single      1.337    0.020
 FG5      HA     CA        single      1.092    0.020
 FG5      HAA    CA        single      1.092    0.020
 FG5      CAA    OAR       single      1.426    0.020
 FG5      HAAA   CAA       single      1.059    0.020
 FG5      HAAB   CAA       single      1.059    0.020
 FG5      HAAC   CAA       single      1.059    0.020
 FG5      OAC    SBC       double      1.436    0.020
 FG5      OAD    SBC       double      1.436    0.020
 FG5      CAF    CAG       double      1.390    0.020
 FG5      CAF    CAI       single      1.390    0.020
 FG5      HAF    CAF       single      1.083    0.020
 FG5      CAG    CAJ       single      1.390    0.020
 FG5      HAG    CAG       single      1.083    0.020
 FG5      CAH    CAK       single      1.390    0.020
 FG5      CAH    CAU       double      1.390    0.020
 FG5      HAH    CAH       single      1.083    0.020
 FG5      CAI    CAX       double      1.390    0.020
 FG5      HAI    CAI       single      1.083    0.020
 FG5      CAJ    CAZ       double      1.390    0.020
 FG5      HAJ    CAJ       single      1.083    0.020
 FG5      CAK    CBA       double      1.390    0.020
 FG5      HAK    CAK       single      1.083    0.020
 FG5      CAL    CAY       double      1.390    0.020
 FG5      CAU    CAL       single      1.390    0.020
 FG5      HAL    CAL       single      1.083    0.020
 FG5      CAV    CAM       double      1.387    0.020
 FG5      CAM    CAY       single      1.440    0.020
 FG5      HAM    CAM       single      1.083    0.020
 FG5      CAN    CAX       single      1.440    0.020
 FG5      CAN    CAW       double      1.387    0.020
 FG5      HAN    CAN       single      1.083    0.020
 FG5      NAQ    CAO       single      1.450    0.020
 FG5      CAO    CAV       single      1.510    0.020
 FG5      HAO    CAO       single      1.092    0.020
 FG5      HAOA   CAO       single      1.092    0.020
 FG5      SBC    NAQ       single      1.600    0.020
 FG5      HNAQ   NAQ       single      1.010    0.020
 FG5      OAR    CAU       single      1.370    0.020
 FG5      CAZ    OAS       single      1.329    0.020
 FG5      OAS    CAW       single      1.370    0.020
 FG5      CAW    SBC       single      1.645    0.020
 FG5      CAX    CAZ       single      1.490    0.020
 FG5      CAY    CBA       single      1.490    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
 FG5      OXT    C      O       123.000    3.000
 FG5      OXT    C      CA      118.500    3.000
 FG5      O      C      CA      118.500    3.000
 FG5      C      CA     HA      109.470    3.000
 FG5      C      CA     HAA     109.470    3.000
 FG5      C      CA     N       109.500    3.000
 FG5      HA     CA     HAA     107.900    3.000
 FG5      HA     CA     N       109.500    3.000
 FG5      HAA    CA     N       109.500    3.000
 FG5      CA     N      CBA     126.000    3.000
 FG5      CA     N      CAV     126.000    3.000
 FG5      CBA    N      CAV     108.000    3.000
 FG5      N      CBA    CAK     132.000    3.000
 FG5      N      CBA    CAY     108.000    3.000
 FG5      CAK    CBA    CAY     120.000    3.000
 FG5      CBA    CAK    HAK     120.000    3.000
 FG5      CBA    CAK    CAH     120.000    3.000
 FG5      HAK    CAK    CAH     120.000    3.000
 FG5      CBA    CAY    CAL     120.000    3.000
 FG5      CBA    CAY    CAM     120.000    3.000
 FG5      CAL    CAY    CAM     126.000    3.000
 FG5      CAY    CAL    HAL     120.000    3.000
 FG5      CAY    CAL    CAU     120.000    3.000
 FG5      HAL    CAL    CAU     120.000    3.000
 FG5      CAL    CAU    CAH     120.000    3.000
 FG5      CAL    CAU    OAR     120.000    3.000
 FG5      CAH    CAU    OAR     120.000    3.000
 FG5      CAU    CAH    HAH     120.000    3.000
 FG5      CAU    CAH    CAK     120.000    3.000
 FG5      HAH    CAH    CAK     120.000    3.000
 FG5      CAU    OAR    CAA     120.000    3.000
 FG5      OAR    CAA    HAAC    109.470    3.000
 FG5      OAR    CAA    HAAB    109.470    3.000
 FG5      OAR    CAA    HAAA    109.470    3.000
 FG5      HAAC   CAA    HAAB    109.470    3.000
 FG5      HAAC   CAA    HAAA    109.470    3.000
 FG5      HAAB   CAA    HAAA    109.470    3.000
 FG5      CAY    CAM    HAM     108.000    3.000
 FG5      CAY    CAM    CAV     108.000    3.000
 FG5      HAM    CAM    CAV     126.000    3.000
 FG5      CAM    CAV    CAO     126.000    3.000
 FG5      CAM    CAV    N       108.000    3.000
 FG5      CAO    CAV    N       126.000    3.000
 FG5      CAV    CAO    HAO     109.470    3.000
 FG5      CAV    CAO    HAOA    109.470    3.000
 FG5      CAV    CAO    NAQ     109.500    3.000
 FG5      HAO    CAO    HAOA    107.900    3.000
 FG5      HAO    CAO    NAQ     109.470    3.000
 FG5      HAOA   CAO    NAQ     109.470    3.000
 FG5      CAO    NAQ    HNAQ    118.500    3.000
 FG5      CAO    NAQ    SBC     120.000    3.000
 FG5      HNAQ   NAQ    SBC     120.000    3.000
 FG5      NAQ    SBC    OAC     109.500    3.000
 FG5      NAQ    SBC    OAD     109.500    3.000
 FG5      NAQ    SBC    CAW     109.500    3.000
 FG5      OAC    SBC    OAD     109.500    3.000
 FG5      OAC    SBC    CAW     109.500    3.000
 FG5      OAD    SBC    CAW     109.500    3.000
 FG5      SBC    CAW    OAS     108.000    3.000
 FG5      SBC    CAW    CAN     108.000    3.000
 FG5      OAS    CAW    CAN     108.000    3.000
 FG5      CAW    OAS    CAZ     120.000    3.000
 FG5      OAS    CAZ    CAJ     120.000    3.000
 FG5      OAS    CAZ    CAX     120.000    3.000
 FG5      CAJ    CAZ    CAX     120.000    3.000
 FG5      CAZ    CAJ    HAJ     120.000    3.000
 FG5      CAZ    CAJ    CAG     120.000    3.000
 FG5      HAJ    CAJ    CAG     120.000    3.000
 FG5      CAJ    CAG    HAG     120.000    3.000
 FG5      CAJ    CAG    CAF     120.000    3.000
 FG5      HAG    CAG    CAF     120.000    3.000
 FG5      CAZ    CAX    CAN     120.000    3.000
 FG5      CAZ    CAX    CAI     120.000    3.000
 FG5      CAN    CAX    CAI     126.000    3.000
 FG5      CAX    CAN    HAN     108.000    3.000
 FG5      CAX    CAN    CAW     108.000    3.000
 FG5      HAN    CAN    CAW     126.000    3.000
 FG5      CAX    CAI    HAI     120.000    3.000
 FG5      CAX    CAI    CAF     120.000    3.000
 FG5      HAI    CAI    CAF     120.000    3.000
 FG5      CAI    CAF    HAF     120.000    3.000
 FG5      CAI    CAF    CAG     120.000    3.000
 FG5      HAF    CAF    CAG     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
 FG5      var_1    OXT    C      CA     N          0.275   20.000   3
 FG5      var_2    C      CA     N      CBA       90.003   20.000   1
 FG5      CONST_1  CA     N      CAV    CAM      180.000    0.000   0
 FG5      CONST_2  CA     N      CBA    CAY      180.000    0.000   0
 FG5      CONST_3  N      CBA    CAK    CAH      180.000    0.000   0
 FG5      CONST_4  N      CBA    CAY    CAM        0.000    0.000   0
 FG5      CONST_5  CBA    CAY    CAL    CAU        0.000    0.000   0
 FG5      CONST_6  CAY    CAL    CAU    OAR      180.000    0.000   0
 FG5      CONST_7  CAL    CAU    CAH    CAK        0.000    0.000   0
 FG5      CONST_8  CAU    CAH    CAK    CBA        0.000    0.000   0
 FG5      var_3    CAL    CAU    OAR    CAA     -179.968   20.000   1
 FG5      var_4    CAU    OAR    CAA    HAAA     -60.051   20.000   1
 FG5      CONST_9  CBA    CAY    CAM    CAV        0.000    0.000   0
 FG5      CONST_10 CAY    CAM    CAV    CAO      180.000    0.000   0
 FG5      var_5    CAM    CAV    CAO    NAQ       95.036   20.000   2
 FG5      var_6    CAV    CAO    NAQ    SBC      164.993   20.000   3
 FG5      var_7    CAO    NAQ    SBC    CAW       65.018   20.000   1
 FG5      var_8    NAQ    SBC    CAW    OAS      -90.031   20.000   1
 FG5      CONST_11 SBC    CAW    OAS    CAZ      180.000    0.000   0
 FG5      CONST_12 CAW    OAS    CAZ    CAX        0.000    0.000   0
 FG5      CONST_13 OAS    CAZ    CAJ    CAG      180.000    0.000   0
 FG5      CONST_14 CAZ    CAJ    CAG    CAF        0.000    0.000   0
 FG5      CONST_15 OAS    CAZ    CAX    CAI      180.000    0.000   0
 FG5      CONST_16 CAZ    CAX    CAN    CAW        0.000    0.000   0
 FG5      CONST_17 CAX    CAN    CAW    SBC      180.000    0.000   0
 FG5      CONST_18 CAZ    CAX    CAI    CAF        0.000    0.000   0
 FG5      CONST_19 CAX    CAI    CAF    CAG        0.000    0.000   0
 FG5      CONST_20 CAI    CAF    CAG    CAJ        0.000    0.000   0
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
 FG5      chir_01  SBC    OAC    OAD    NAQ       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
 FG5      plan-1    C         0.020
 FG5      plan-1    O         0.020
 FG5      plan-1    CA        0.020
 FG5      plan-1    OXT       0.020
 FG5      plan-2    N         0.020
 FG5      plan-2    CA        0.020
 FG5      plan-2    CAV       0.020
 FG5      plan-2    CBA       0.020
 FG5      plan-2    CAM       0.020
 FG5      plan-2    CAY       0.020
 FG5      plan-2    HAM       0.020
 FG5      plan-2    CAO       0.020
 FG5      plan-2    CAL       0.020
 FG5      plan-2    CAK       0.020
 FG5      plan-2    CAH       0.020
 FG5      plan-2    CAU       0.020
 FG5      plan-2    HAH       0.020
 FG5      plan-2    HAK       0.020
 FG5      plan-2    HAL       0.020
 FG5      plan-2    OAR       0.020
 FG5      plan-3    CAF       0.020
 FG5      plan-3    CAG       0.020
 FG5      plan-3    CAI       0.020
 FG5      plan-3    HAF       0.020
 FG5      plan-3    CAJ       0.020
 FG5      plan-3    HAG       0.020
 FG5      plan-3    CAX       0.020
 FG5      plan-3    HAI       0.020
 FG5      plan-3    CAZ       0.020
 FG5      plan-3    HAJ       0.020
 FG5      plan-3    CAN       0.020
 FG5      plan-3    CAW       0.020
 FG5      plan-3    HAN       0.020
 FG5      plan-3    OAS       0.020
 FG5      plan-3    SBC       0.020
 FG5      plan-4    NAQ       0.020
 FG5      plan-4    CAO       0.020
 FG5      plan-4    SBC       0.020
 FG5      plan-4    HNAQ      0.020
# ------------------------------------------------------
