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
FG4      FG4 '{2-[(1-benzofuran-2-ylmethoxy)carbon' non-polymer        44  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FG4
#
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
 FG4           OXT    O    OC       -0.500      0.000    0.000    0.000
 FG4           C      C    C         0.000     -1.183   -0.123    0.386
 FG4           O      O    OC       -0.500     -1.466    0.032    1.595
 FG4           CA     C    CH2       0.000     -2.270   -0.451   -0.605
 FG4           HA     H    H         0.000     -2.050   -1.409   -1.081
 FG4           HAA    H    H         0.000     -2.316    0.331   -1.366
 FG4           N      N    NR5       0.000     -3.557   -0.533    0.090
 FG4           CBA    C    CR56      0.000     -4.097   -1.672    0.645
 FG4           CAJ    C    CR16      0.000     -3.657   -2.990    0.728
 FG4           HAJ    H    H         0.000     -2.704   -3.270    0.295
 FG4           CAY    C    CR56      0.000     -5.337   -1.317    1.210
 FG4           CAK    C    CR16      0.000     -6.114   -2.291    1.852
 FG4           HAK    H    H         0.000     -7.067   -2.025    2.292
 FG4           CAU    C    CR6       0.000     -5.657   -3.590    1.920
 FG4           CAG    C    CR16      0.000     -4.430   -3.936    1.359
 FG4           HAG    H    H         0.000     -4.082   -4.960    1.420
 FG4           OAP    O    O2        0.000     -6.409   -4.538    2.541
 FG4           CAA    C    CH3       0.000     -5.878   -5.865    2.579
 FG4           HAAC   H    H         0.000     -5.735   -6.217    1.590
 FG4           HAAB   H    H         0.000     -4.949   -5.860    3.088
 FG4           HAAA   H    H         0.000     -6.554   -6.503    3.086
 FG4           CAM    C    CR15      0.000     -5.520    0.067    0.971
 FG4           HAM    H    H         0.000     -6.373    0.661    1.275
 FG4           CAW    C    CR5       0.000     -4.431    0.517    0.292
 FG4           CAT    C    C         0.000     -4.219    1.900   -0.156
 FG4           OAC    O    O        -0.500     -5.082    2.774    0.082
 FG4           OAQ    O    O2       -0.500     -3.176    2.203   -0.777
 FG4           CAN    C    CH2       0.000     -2.952    3.611   -1.237
 FG4           HAN    H    H         0.000     -2.968    4.256   -0.355
 FG4           HANA   H    H         0.000     -3.777    3.880   -1.899
 FG4           CAV    C    CR5       0.000     -1.644    3.786   -1.965
 FG4           OAR    O    O2        0.000     -0.476    4.108   -1.381
 FG4           CAZ    C    CR56      0.000      0.511    4.192   -2.295
 FG4           CAI    C    CR16      0.000      1.865    4.492   -2.217
 FG4           HAI    H    H         0.000      2.316    4.720   -1.259
 FG4           CAF    C    CR16      0.000      2.634    4.498   -3.361
 FG4           HAF    H    H         0.000      3.690    4.731   -3.296
 FG4           CAX    C    CR56      0.000     -0.055    3.905   -3.549
 FG4           CAL    C    CR15      0.000     -1.476    3.644   -3.286
 FG4           HAL    H    H         0.000     -2.236    3.387   -4.014
 FG4           CAH    C    CR16      0.000      0.737    3.917   -4.695
 FG4           HAH    H    H         0.000      0.300    3.696   -5.661
 FG4           CAE    C    CR16      0.000      2.070    4.209   -4.594
 FG4           HAE    H    H         0.000      2.689    4.215   -5.483
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
 FG4      OXT    n/a    C      START
 FG4      C      OXT    CA     .
 FG4      O      C      .      .
 FG4      CA     C      N      .
 FG4      HA     CA     .      .
 FG4      HAA    CA     .      .
 FG4      N      CA     CBA    .
 FG4      CBA    N      CAY    .
 FG4      CAJ    CBA    HAJ    .
 FG4      HAJ    CAJ    .      .
 FG4      CAY    CBA    CAM    .
 FG4      CAK    CAY    CAU    .
 FG4      HAK    CAK    .      .
 FG4      CAU    CAK    OAP    .
 FG4      CAG    CAU    HAG    .
 FG4      HAG    CAG    .      .
 FG4      OAP    CAU    CAA    .
 FG4      CAA    OAP    HAAA   .
 FG4      HAAC   CAA    .      .
 FG4      HAAB   CAA    .      .
 FG4      HAAA   CAA    .      .
 FG4      CAM    CAY    CAW    .
 FG4      HAM    CAM    .      .
 FG4      CAW    CAM    CAT    .
 FG4      CAT    CAW    OAQ    .
 FG4      OAC    CAT    .      .
 FG4      OAQ    CAT    CAN    .
 FG4      CAN    OAQ    CAV    .
 FG4      HAN    CAN    .      .
 FG4      HANA   CAN    .      .
 FG4      CAV    CAN    OAR    .
 FG4      OAR    CAV    CAZ    .
 FG4      CAZ    OAR    CAX    .
 FG4      CAI    CAZ    CAF    .
 FG4      HAI    CAI    .      .
 FG4      CAF    CAI    HAF    .
 FG4      HAF    CAF    .      .
 FG4      CAX    CAZ    CAH    .
 FG4      CAL    CAX    HAL    .
 FG4      HAL    CAL    .      .
 FG4      CAH    CAX    CAE    .
 FG4      HAH    CAH    .      .
 FG4      CAE    CAH    HAE    .
 FG4      HAE    CAE    .      END
 FG4      N      CAW    .    ADD
 FG4      CAE    CAF    .    ADD
 FG4      CAG    CAJ    .    ADD
 FG4      CAL    CAV    .    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
 FG4      CA     C         single      1.510    0.020
 FG4      O      C         deloc       1.250    0.020
 FG4      C      OXT       deloc       1.250    0.020
 FG4      CBA    N         single      1.337    0.020
 FG4      N      CA        single      1.462    0.020
 FG4      N      CAW       single      1.337    0.020
 FG4      HA     CA        single      1.092    0.020
 FG4      HAA    CA        single      1.092    0.020
 FG4      CAA    OAP       single      1.426    0.020
 FG4      HAAA   CAA       single      1.059    0.020
 FG4      HAAB   CAA       single      1.059    0.020
 FG4      HAAC   CAA       single      1.059    0.020
 FG4      OAC    CAT       deloc       1.220    0.020
 FG4      CAE    CAH       double      1.390    0.020
 FG4      CAE    CAF       single      1.390    0.020
 FG4      HAE    CAE       single      1.083    0.020
 FG4      CAF    CAI       double      1.390    0.020
 FG4      HAF    CAF       single      1.083    0.020
 FG4      CAG    CAU       double      1.390    0.020
 FG4      CAG    CAJ       single      1.390    0.020
 FG4      HAG    CAG       single      1.083    0.020
 FG4      CAH    CAX       single      1.390    0.020
 FG4      HAH    CAH       single      1.083    0.020
 FG4      CAI    CAZ       single      1.390    0.020
 FG4      HAI    CAI       single      1.083    0.020
 FG4      CAJ    CBA       double      1.390    0.020
 FG4      HAJ    CAJ       single      1.083    0.020
 FG4      CAU    CAK       single      1.390    0.020
 FG4      CAK    CAY       double      1.390    0.020
 FG4      HAK    CAK       single      1.083    0.020
 FG4      CAL    CAV       double      1.387    0.020
 FG4      CAL    CAX       single      1.440    0.020
 FG4      HAL    CAL       single      1.083    0.020
 FG4      CAM    CAY       single      1.440    0.020
 FG4      CAW    CAM       double      1.387    0.020
 FG4      HAM    CAM       single      1.083    0.020
 FG4      CAN    OAQ       single      1.426    0.020
 FG4      CAV    CAN       single      1.510    0.020
 FG4      HAN    CAN       single      1.092    0.020
 FG4      HANA   CAN       single      1.092    0.020
 FG4      OAP    CAU       single      1.370    0.020
 FG4      OAQ    CAT       deloc       1.454    0.020
 FG4      OAR    CAV       single      1.370    0.020
 FG4      CAZ    OAR       single      1.329    0.020
 FG4      CAT    CAW       single      1.490    0.020
 FG4      CAX    CAZ       double      1.490    0.020
 FG4      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
 FG4      OXT    C      O       123.000    3.000
 FG4      OXT    C      CA      118.500    3.000
 FG4      O      C      CA      118.500    3.000
 FG4      C      CA     HA      109.470    3.000
 FG4      C      CA     HAA     109.470    3.000
 FG4      C      CA     N       109.500    3.000
 FG4      HA     CA     HAA     107.900    3.000
 FG4      HA     CA     N       109.500    3.000
 FG4      HAA    CA     N       109.500    3.000
 FG4      CA     N      CBA     126.000    3.000
 FG4      CA     N      CAW     126.000    3.000
 FG4      CBA    N      CAW     108.000    3.000
 FG4      N      CBA    CAJ     132.000    3.000
 FG4      N      CBA    CAY     108.000    3.000
 FG4      CAJ    CBA    CAY     120.000    3.000
 FG4      CBA    CAJ    HAJ     120.000    3.000
 FG4      CBA    CAJ    CAG     120.000    3.000
 FG4      HAJ    CAJ    CAG     120.000    3.000
 FG4      CBA    CAY    CAK     120.000    3.000
 FG4      CBA    CAY    CAM     120.000    3.000
 FG4      CAK    CAY    CAM     126.000    3.000
 FG4      CAY    CAK    HAK     120.000    3.000
 FG4      CAY    CAK    CAU     120.000    3.000
 FG4      HAK    CAK    CAU     120.000    3.000
 FG4      CAK    CAU    CAG     120.000    3.000
 FG4      CAK    CAU    OAP     120.000    3.000
 FG4      CAG    CAU    OAP     120.000    3.000
 FG4      CAU    CAG    HAG     120.000    3.000
 FG4      CAU    CAG    CAJ     120.000    3.000
 FG4      HAG    CAG    CAJ     120.000    3.000
 FG4      CAU    OAP    CAA     120.000    3.000
 FG4      OAP    CAA    HAAC    109.470    3.000
 FG4      OAP    CAA    HAAB    109.470    3.000
 FG4      OAP    CAA    HAAA    109.470    3.000
 FG4      HAAC   CAA    HAAB    109.470    3.000
 FG4      HAAC   CAA    HAAA    109.470    3.000
 FG4      HAAB   CAA    HAAA    109.470    3.000
 FG4      CAY    CAM    HAM     108.000    3.000
 FG4      CAY    CAM    CAW     108.000    3.000
 FG4      HAM    CAM    CAW     126.000    3.000
 FG4      CAM    CAW    CAT     126.000    3.000
 FG4      CAM    CAW    N       108.000    3.000
 FG4      CAT    CAW    N       126.000    3.000
 FG4      CAW    CAT    OAC     120.500    3.000
 FG4      CAW    CAT    OAQ     120.000    3.000
 FG4      OAC    CAT    OAQ     119.000    3.000
 FG4      CAT    OAQ    CAN     120.000    3.000
 FG4      OAQ    CAN    HAN     109.470    3.000
 FG4      OAQ    CAN    HANA    109.470    3.000
 FG4      OAQ    CAN    CAV     109.500    3.000
 FG4      HAN    CAN    HANA    107.900    3.000
 FG4      HAN    CAN    CAV     109.470    3.000
 FG4      HANA   CAN    CAV     109.470    3.000
 FG4      CAN    CAV    OAR     126.000    3.000
 FG4      CAN    CAV    CAL     126.000    3.000
 FG4      OAR    CAV    CAL     108.000    3.000
 FG4      CAV    OAR    CAZ     120.000    3.000
 FG4      OAR    CAZ    CAI     120.000    3.000
 FG4      OAR    CAZ    CAX     120.000    3.000
 FG4      CAI    CAZ    CAX     120.000    3.000
 FG4      CAZ    CAI    HAI     120.000    3.000
 FG4      CAZ    CAI    CAF     120.000    3.000
 FG4      HAI    CAI    CAF     120.000    3.000
 FG4      CAI    CAF    HAF     120.000    3.000
 FG4      CAI    CAF    CAE     120.000    3.000
 FG4      HAF    CAF    CAE     120.000    3.000
 FG4      CAZ    CAX    CAL     120.000    3.000
 FG4      CAZ    CAX    CAH     120.000    3.000
 FG4      CAL    CAX    CAH     126.000    3.000
 FG4      CAX    CAL    HAL     108.000    3.000
 FG4      CAX    CAL    CAV     108.000    3.000
 FG4      HAL    CAL    CAV     126.000    3.000
 FG4      CAX    CAH    HAH     120.000    3.000
 FG4      CAX    CAH    CAE     120.000    3.000
 FG4      HAH    CAH    CAE     120.000    3.000
 FG4      CAH    CAE    HAE     120.000    3.000
 FG4      CAH    CAE    CAF     120.000    3.000
 FG4      HAE    CAE    CAF     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
 FG4      var_1    OXT    C      CA     N       -179.695   20.000   3
 FG4      var_2    C      CA     N      CBA      -90.259   20.000   1
 FG4      CONST_1  CA     N      CAW    CAM      180.000    0.000   0
 FG4      CONST_2  CA     N      CBA    CAY      180.000    0.000   0
 FG4      CONST_3  N      CBA    CAJ    CAG      180.000    0.000   0
 FG4      CONST_4  N      CBA    CAY    CAM        0.000    0.000   0
 FG4      CONST_5  CBA    CAY    CAK    CAU        0.000    0.000   0
 FG4      CONST_6  CAY    CAK    CAU    OAP      180.000    0.000   0
 FG4      CONST_7  CAK    CAU    CAG    CAJ        0.000    0.000   0
 FG4      CONST_8  CAU    CAG    CAJ    CBA        0.000    0.000   0
 FG4      var_3    CAK    CAU    OAP    CAA     -179.915   20.000   1
 FG4      var_4    CAU    OAP    CAA    HAAA    -179.987   20.000   1
 FG4      CONST_9  CBA    CAY    CAM    CAW        0.000    0.000   0
 FG4      CONST_10 CAY    CAM    CAW    CAT      180.000    0.000   0
 FG4      var_5    CAM    CAW    CAT    OAQ     -179.950   20.000   1
 FG4      var_6    CAW    CAT    OAQ    CAN     -179.959   20.000   1
 FG4      var_7    CAT    OAQ    CAN    CAV      179.983   20.000   1
 FG4      var_8    OAQ    CAN    CAV    OAR      -90.025   20.000   2
 FG4      CONST_11 CAN    CAV    OAR    CAZ      180.000    0.000   0
 FG4      CONST_12 CAV    OAR    CAZ    CAX        0.000    0.000   0
 FG4      CONST_13 OAR    CAZ    CAI    CAF      180.000    0.000   0
 FG4      CONST_14 CAZ    CAI    CAF    CAE        0.000    0.000   0
 FG4      CONST_15 OAR    CAZ    CAX    CAH      180.000    0.000   0
 FG4      CONST_16 CAZ    CAX    CAL    CAV        0.000    0.000   0
 FG4      CONST_17 CAX    CAL    CAV    CAN      180.000    0.000   0
 FG4      CONST_18 CAZ    CAX    CAH    CAE        0.000    0.000   0
 FG4      CONST_19 CAX    CAH    CAE    CAF        0.000    0.000   0
 FG4      CONST_20 CAH    CAE    CAF    CAI        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
 FG4      plan-1    C         0.020
 FG4      plan-1    O         0.020
 FG4      plan-1    CA        0.020
 FG4      plan-1    OXT       0.020
 FG4      plan-2    N         0.020
 FG4      plan-2    CA        0.020
 FG4      plan-2    CAW       0.020
 FG4      plan-2    CBA       0.020
 FG4      plan-2    CAM       0.020
 FG4      plan-2    CAY       0.020
 FG4      plan-2    HAM       0.020
 FG4      plan-2    CAT       0.020
 FG4      plan-2    CAK       0.020
 FG4      plan-2    CAJ       0.020
 FG4      plan-2    CAG       0.020
 FG4      plan-2    CAU       0.020
 FG4      plan-2    HAG       0.020
 FG4      plan-2    HAJ       0.020
 FG4      plan-2    HAK       0.020
 FG4      plan-2    OAP       0.020
 FG4      plan-3    CAE       0.020
 FG4      plan-3    CAF       0.020
 FG4      plan-3    CAH       0.020
 FG4      plan-3    HAE       0.020
 FG4      plan-3    CAI       0.020
 FG4      plan-3    HAF       0.020
 FG4      plan-3    CAX       0.020
 FG4      plan-3    HAH       0.020
 FG4      plan-3    CAZ       0.020
 FG4      plan-3    HAI       0.020
 FG4      plan-3    CAL       0.020
 FG4      plan-3    CAV       0.020
 FG4      plan-3    HAL       0.020
 FG4      plan-3    OAR       0.020
 FG4      plan-3    CAN       0.020
 FG4      plan-4    CAT       0.020
 FG4      plan-4    OAC       0.020
 FG4      plan-4    OAQ       0.020
 FG4      plan-4    CAW       0.020
# ------------------------------------------------------
