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
FG3      FG3 '"(5-methoxy-2-{[(5-methylpyridin-2-y' non-polymer        44  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FG3
#
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
 FG3           OXT    O    OC       -0.500      0.000    0.000    0.000
 FG3           C      C    C         0.000     -0.288    0.978   -0.724
 FG3           O      O    OC       -0.500      0.585    1.832   -0.998
 FG3           CA     C    CH2       0.000     -1.684    1.126   -1.271
 FG3           HA     H    H         0.000     -1.648    1.133   -2.363
 FG3           HAA    H    H         0.000     -2.116    2.065   -0.917
 FG3           N      N    NR5       0.000     -2.508    0.004   -0.816
 FG3           CAZ    C    CR56      0.000     -2.749   -1.153   -1.521
 FG3           CAK    C    CR16      0.000     -2.334   -1.608   -2.770
 FG3           HAK    H    H         0.000     -1.687   -0.992   -3.383
 FG3           CAY    C    CR56      0.000     -3.590   -1.960   -0.731
 FG3           CAM    C    CR16      0.000     -3.998   -3.213   -1.207
 FG3           HAM    H    H         0.000     -4.641   -3.841   -0.604
 FG3           CAV    C    CR6       0.000     -3.576   -3.642   -2.447
 FG3           CAJ    C    CR16      0.000     -2.745   -2.840   -3.226
 FG3           HAJ    H    H         0.000     -2.420   -3.188   -4.199
 FG3           OAR    O    O2        0.000     -3.972   -4.857   -2.913
 FG3           CAA    C    CH3       0.000     -3.498   -5.243   -4.205
 FG3           HAAC   H    H         0.000     -3.876   -6.202   -4.448
 FG3           HAAB   H    H         0.000     -3.827   -4.540   -4.926
 FG3           HAAA   H    H         0.000     -2.439   -5.272   -4.198
 FG3           CAN    C    CR15      0.000     -3.836   -1.250    0.468
 FG3           HAN    H    H         0.000     -4.442   -1.591    1.299
 FG3           CAX    C    CR5       0.000     -3.178   -0.064    0.391
 FG3           CAT    C    C         0.000     -3.176    0.980    1.427
 FG3           OAD    O    O         0.000     -2.626    2.044    1.217
 FG3           NAQ    N    NH1       0.000     -3.785    0.757    2.608
 FG3           HNAQ   H    H         0.000     -4.174   -0.152    2.812
 FG3           SBB    S    ST        0.000     -3.893    1.974    3.727
 FG3           OAE    O    OS        0.000     -4.609    1.441    4.832
 FG3           OAF    O    OS        0.000     -2.591    2.532    3.840
 FG3           CAW    C    CR6       0.000     -4.914    3.231    3.032
 FG3           CAI    C    CR16      0.000     -4.342    4.239    2.280
 FG3           HAI    H    H         0.000     -3.271    4.263    2.121
 FG3           NAP    N    NRD6      0.000     -6.218    3.195    3.230
 FG3           CAL    C    CR16      0.000     -7.021    4.113    2.730
 FG3           HAL    H    H         0.000     -8.086    4.053    2.918
 FG3           CAU    C    CR6       0.000     -6.520    5.152    1.968
 FG3           CAH    C    CR16      0.000     -5.155    5.219    1.732
 FG3           HAH    H    H         0.000     -4.734    6.019    1.135
 FG3           CAB    C    CH3       0.000     -7.445    6.197    1.400
 FG3           HABB   H    H         0.000     -7.044    6.569    0.493
 FG3           HABA   H    H         0.000     -8.394    5.766    1.216
 FG3           HAB    H    H         0.000     -7.547    6.992    2.093
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
 FG3      OXT    n/a    C      START
 FG3      C      OXT    CA     .
 FG3      O      C      .      .
 FG3      CA     C      N      .
 FG3      HA     CA     .      .
 FG3      HAA    CA     .      .
 FG3      N      CA     CAZ    .
 FG3      CAZ    N      CAY    .
 FG3      CAK    CAZ    HAK    .
 FG3      HAK    CAK    .      .
 FG3      CAY    CAZ    CAN    .
 FG3      CAM    CAY    CAV    .
 FG3      HAM    CAM    .      .
 FG3      CAV    CAM    OAR    .
 FG3      CAJ    CAV    HAJ    .
 FG3      HAJ    CAJ    .      .
 FG3      OAR    CAV    CAA    .
 FG3      CAA    OAR    HAAA   .
 FG3      HAAC   CAA    .      .
 FG3      HAAB   CAA    .      .
 FG3      HAAA   CAA    .      .
 FG3      CAN    CAY    CAX    .
 FG3      HAN    CAN    .      .
 FG3      CAX    CAN    CAT    .
 FG3      CAT    CAX    NAQ    .
 FG3      OAD    CAT    .      .
 FG3      NAQ    CAT    SBB    .
 FG3      HNAQ   NAQ    .      .
 FG3      SBB    NAQ    CAW    .
 FG3      OAE    SBB    .      .
 FG3      OAF    SBB    .      .
 FG3      CAW    SBB    NAP    .
 FG3      CAI    CAW    HAI    .
 FG3      HAI    CAI    .      .
 FG3      NAP    CAW    CAL    .
 FG3      CAL    NAP    CAU    .
 FG3      HAL    CAL    .      .
 FG3      CAU    CAL    CAB    .
 FG3      CAH    CAU    HAH    .
 FG3      HAH    CAH    .      .
 FG3      CAB    CAU    HAB    .
 FG3      HABB   CAB    .      .
 FG3      HABA   CAB    .      .
 FG3      HAB    CAB    .      END
 FG3      N      CAX    .    ADD
 FG3      CAH    CAI    .    ADD
 FG3      CAJ    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
 FG3      CA     C         single      1.510    0.020
 FG3      C      OXT       deloc       1.250    0.020
 FG3      O      C         deloc       1.250    0.020
 FG3      CAZ    N         single      1.337    0.020
 FG3      N      CA        single      1.462    0.020
 FG3      N      CAX       single      1.337    0.020
 FG3      HA     CA        single      1.092    0.020
 FG3      HAA    CA        single      1.092    0.020
 FG3      CAA    OAR       single      1.426    0.020
 FG3      HAAA   CAA       single      1.059    0.020
 FG3      HAAB   CAA       single      1.059    0.020
 FG3      HAAC   CAA       single      1.059    0.020
 FG3      CAB    CAU       single      1.506    0.020
 FG3      HAB    CAB       single      1.059    0.020
 FG3      HABA   CAB       single      1.059    0.020
 FG3      HABB   CAB       single      1.059    0.020
 FG3      OAD    CAT       double      1.220    0.020
 FG3      OAE    SBB       double      1.436    0.020
 FG3      OAF    SBB       double      1.436    0.020
 FG3      CAH    CAI       double      1.390    0.020
 FG3      CAH    CAU       single      1.390    0.020
 FG3      HAH    CAH       single      1.083    0.020
 FG3      CAI    CAW       single      1.390    0.020
 FG3      HAI    CAI       single      1.083    0.020
 FG3      CAJ    CAV       double      1.390    0.020
 FG3      CAJ    CAK       single      1.390    0.020
 FG3      HAJ    CAJ       single      1.083    0.020
 FG3      CAK    CAZ       double      1.390    0.020
 FG3      HAK    CAK       single      1.083    0.020
 FG3      CAL    NAP       single      1.337    0.020
 FG3      CAU    CAL       double      1.390    0.020
 FG3      HAL    CAL       single      1.083    0.020
 FG3      CAV    CAM       single      1.390    0.020
 FG3      CAM    CAY       double      1.390    0.020
 FG3      HAM    CAM       single      1.083    0.020
 FG3      CAN    CAY       single      1.440    0.020
 FG3      CAX    CAN       double      1.387    0.020
 FG3      HAN    CAN       single      1.083    0.020
 FG3      NAP    CAW       double      1.350    0.020
 FG3      NAQ    CAT       single      1.330    0.020
 FG3      SBB    NAQ       single      1.600    0.020
 FG3      HNAQ   NAQ       single      1.010    0.020
 FG3      OAR    CAV       single      1.370    0.020
 FG3      CAT    CAX       single      1.490    0.020
 FG3      CAW    SBB       single      1.595    0.020
 FG3      CAY    CAZ       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
 FG3      OXT    C      O       123.000    3.000
 FG3      OXT    C      CA      118.500    3.000
 FG3      O      C      CA      118.500    3.000
 FG3      C      CA     HA      109.470    3.000
 FG3      C      CA     HAA     109.470    3.000
 FG3      C      CA     N       109.500    3.000
 FG3      HA     CA     HAA     107.900    3.000
 FG3      HA     CA     N       109.500    3.000
 FG3      HAA    CA     N       109.500    3.000
 FG3      CA     N      CAZ     126.000    3.000
 FG3      CA     N      CAX     126.000    3.000
 FG3      CAZ    N      CAX     108.000    3.000
 FG3      N      CAZ    CAK     132.000    3.000
 FG3      N      CAZ    CAY     108.000    3.000
 FG3      CAK    CAZ    CAY     120.000    3.000
 FG3      CAZ    CAK    HAK     120.000    3.000
 FG3      CAZ    CAK    CAJ     120.000    3.000
 FG3      HAK    CAK    CAJ     120.000    3.000
 FG3      CAZ    CAY    CAM     120.000    3.000
 FG3      CAZ    CAY    CAN     120.000    3.000
 FG3      CAM    CAY    CAN     126.000    3.000
 FG3      CAY    CAM    HAM     120.000    3.000
 FG3      CAY    CAM    CAV     120.000    3.000
 FG3      HAM    CAM    CAV     120.000    3.000
 FG3      CAM    CAV    CAJ     120.000    3.000
 FG3      CAM    CAV    OAR     120.000    3.000
 FG3      CAJ    CAV    OAR     120.000    3.000
 FG3      CAV    CAJ    HAJ     120.000    3.000
 FG3      CAV    CAJ    CAK     120.000    3.000
 FG3      HAJ    CAJ    CAK     120.000    3.000
 FG3      CAV    OAR    CAA     120.000    3.000
 FG3      OAR    CAA    HAAC    109.470    3.000
 FG3      OAR    CAA    HAAB    109.470    3.000
 FG3      OAR    CAA    HAAA    109.470    3.000
 FG3      HAAC   CAA    HAAB    109.470    3.000
 FG3      HAAC   CAA    HAAA    109.470    3.000
 FG3      HAAB   CAA    HAAA    109.470    3.000
 FG3      CAY    CAN    HAN     108.000    3.000
 FG3      CAY    CAN    CAX     108.000    3.000
 FG3      HAN    CAN    CAX     126.000    3.000
 FG3      CAN    CAX    CAT     126.000    3.000
 FG3      CAN    CAX    N       108.000    3.000
 FG3      CAT    CAX    N       126.000    3.000
 FG3      CAX    CAT    OAD     120.500    3.000
 FG3      CAX    CAT    NAQ     120.000    3.000
 FG3      OAD    CAT    NAQ     123.000    3.000
 FG3      CAT    NAQ    HNAQ    120.000    3.000
 FG3      CAT    NAQ    SBB     120.000    3.000
 FG3      HNAQ   NAQ    SBB     120.000    3.000
 FG3      NAQ    SBB    OAE     109.500    3.000
 FG3      NAQ    SBB    OAF     109.500    3.000
 FG3      NAQ    SBB    CAW     109.500    3.000
 FG3      OAE    SBB    OAF     109.500    3.000
 FG3      OAE    SBB    CAW     109.500    3.000
 FG3      OAF    SBB    CAW     109.500    3.000
 FG3      SBB    CAW    CAI     120.000    3.000
 FG3      SBB    CAW    NAP     120.000    3.000
 FG3      CAI    CAW    NAP     120.000    3.000
 FG3      CAW    CAI    HAI     120.000    3.000
 FG3      CAW    CAI    CAH     120.000    3.000
 FG3      HAI    CAI    CAH     120.000    3.000
 FG3      CAW    NAP    CAL     120.000    3.000
 FG3      NAP    CAL    HAL     120.000    3.000
 FG3      NAP    CAL    CAU     120.000    3.000
 FG3      HAL    CAL    CAU     120.000    3.000
 FG3      CAL    CAU    CAH     120.000    3.000
 FG3      CAL    CAU    CAB     120.000    3.000
 FG3      CAH    CAU    CAB     120.000    3.000
 FG3      CAU    CAH    HAH     120.000    3.000
 FG3      CAU    CAH    CAI     120.000    3.000
 FG3      HAH    CAH    CAI     120.000    3.000
 FG3      CAU    CAB    HABB    109.470    3.000
 FG3      CAU    CAB    HABA    109.470    3.000
 FG3      CAU    CAB    HAB     109.470    3.000
 FG3      HABB   CAB    HABA    109.470    3.000
 FG3      HABB   CAB    HAB     109.470    3.000
 FG3      HABA   CAB    HAB     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
 FG3      var_1    OXT    C      CA     N         -0.037   20.000   3
 FG3      var_2    C      CA     N      CAZ      -95.362   20.000   1
 FG3      CONST_1  CA     N      CAX    CAN      180.000    0.000   0
 FG3      CONST_2  CA     N      CAZ    CAY      180.000    0.000   0
 FG3      CONST_3  N      CAZ    CAK    CAJ      180.000    0.000   0
 FG3      CONST_4  N      CAZ    CAY    CAN        0.000    0.000   0
 FG3      CONST_5  CAZ    CAY    CAM    CAV        0.000    0.000   0
 FG3      CONST_6  CAY    CAM    CAV    OAR      180.000    0.000   0
 FG3      CONST_7  CAM    CAV    CAJ    CAK        0.000    0.000   0
 FG3      CONST_8  CAV    CAJ    CAK    CAZ        0.000    0.000   0
 FG3      var_3    CAM    CAV    OAR    CAA     -179.907   20.000   1
 FG3      var_4    CAV    OAR    CAA    HAAA      59.985   20.000   1
 FG3      CONST_9  CAZ    CAY    CAN    CAX        0.000    0.000   0
 FG3      CONST_10 CAY    CAN    CAX    CAT      180.000    0.000   0
 FG3      var_5    CAN    CAX    CAT    NAQ        4.997   20.000   1
 FG3      CONST_11 CAX    CAT    NAQ    SBB      180.000    0.000   0
 FG3      var_6    CAT    NAQ    SBB    CAW       64.960   20.000   1
 FG3      var_7    NAQ    SBB    CAW    NAP       90.003   20.000   1
 FG3      CONST_12 SBB    CAW    CAI    CAH      180.000    0.000   0
 FG3      CONST_13 SBB    CAW    NAP    CAL      180.000    0.000   0
 FG3      CONST_14 CAW    NAP    CAL    CAU        0.000    0.000   0
 FG3      CONST_15 NAP    CAL    CAU    CAB      180.000    0.000   0
 FG3      CONST_16 CAL    CAU    CAH    CAI        0.000    0.000   0
 FG3      CONST_17 CAU    CAH    CAI    CAW        0.000    0.000   0
 FG3      var_8    CAL    CAU    CAB    HAB       89.965   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
 FG3      chir_01  SBB    OAE    OAF    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
 FG3      plan-1    C         0.020
 FG3      plan-1    O         0.020
 FG3      plan-1    CA        0.020
 FG3      plan-1    OXT       0.020
 FG3      plan-2    N         0.020
 FG3      plan-2    CA        0.020
 FG3      plan-2    CAX       0.020
 FG3      plan-2    CAZ       0.020
 FG3      plan-2    CAN       0.020
 FG3      plan-2    CAY       0.020
 FG3      plan-2    HAN       0.020
 FG3      plan-2    CAT       0.020
 FG3      plan-2    CAM       0.020
 FG3      plan-2    CAK       0.020
 FG3      plan-2    CAJ       0.020
 FG3      plan-2    CAV       0.020
 FG3      plan-2    HAJ       0.020
 FG3      plan-2    HAK       0.020
 FG3      plan-2    HAM       0.020
 FG3      plan-2    OAR       0.020
 FG3      plan-3    CAH       0.020
 FG3      plan-3    CAI       0.020
 FG3      plan-3    CAU       0.020
 FG3      plan-3    HAH       0.020
 FG3      plan-3    CAL       0.020
 FG3      plan-3    NAP       0.020
 FG3      plan-3    CAW       0.020
 FG3      plan-3    HAI       0.020
 FG3      plan-3    HAL       0.020
 FG3      plan-3    CAB       0.020
 FG3      plan-3    SBB       0.020
 FG3      plan-4    NAQ       0.020
 FG3      plan-4    CAT       0.020
 FG3      plan-4    SBB       0.020
 FG3      plan-4    HNAQ      0.020
 FG3      plan-5    CAT       0.020
 FG3      plan-5    OAD       0.020
 FG3      plan-5    NAQ       0.020
 FG3      plan-5    CAX       0.020
 FG3      plan-5    HNAQ      0.020
# ------------------------------------------------------
