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
FG2      FG2 '5-methoxy-N-[(5-methylpyridin-2-yl)s' non-polymer        39  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FG2
#
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
 FG2           OAE    O    OS        0.000      0.000    0.000    0.000
 FG2           SAX    S    ST        0.000     -0.941    0.281   -1.027
 FG2           OAD    O    OS        0.000     -0.613    1.004   -2.205
 FG2           CAT    C    CR6       0.000     -1.580   -1.273   -1.556
 FG2           CAG    C    CR16      0.000     -0.744   -2.373   -1.608
 FG2           HAG    H    H         0.000      0.298   -2.284   -1.326
 FG2           NAM    N    NRD6      0.000     -2.850   -1.375   -1.898
 FG2           CAJ    C    CR16      0.000     -3.372   -2.518   -2.295
 FG2           HAJ    H    H         0.000     -4.421   -2.564   -2.559
 FG2           CAR    C    CR6       0.000     -2.596   -3.658   -2.379
 FG2           CAF    C    CR16      0.000     -1.256   -3.592   -2.026
 FG2           HAF    H    H         0.000     -0.625   -4.470   -2.077
 FG2           CAB    C    CH3       0.000     -3.198   -4.959   -2.846
 FG2           HABB   H    H         0.000     -3.987   -4.760   -3.523
 FG2           HABA   H    H         0.000     -2.456   -5.539   -3.330
 FG2           HAB    H    H         0.000     -3.575   -5.493   -2.012
 FG2           NAN    N    NH1       0.000     -2.186    1.103   -0.306
 FG2           HNAN   H    H         0.000     -2.534    1.956   -0.719
 FG2           CAQ    C    C         0.000     -2.735    0.632    0.831
 FG2           OAC    O    O         0.000     -2.316   -0.396    1.329
 FG2           CAU    C    CR5       0.000     -3.841    1.361    1.471
 FG2           NAO    N    NR15      0.000     -4.402    2.534    1.004
 FG2           HNAO   H    H         0.000     -4.112    3.044    0.145
 FG2           CAW    C    CR56      0.000     -5.407    2.916    1.864
 FG2           CAI    C    CR16      0.000     -6.284    3.997    1.878
 FG2           HAI    H    H         0.000     -6.240    4.741    1.092
 FG2           CAV    C    CR56      0.000     -5.471    1.954    2.890
 FG2           CAL    C    CR15      0.000     -4.473    0.989    2.614
 FG2           HAL    H    H         0.000     -4.252    0.111    3.209
 FG2           CAK    C    CR16      0.000     -6.412    2.097    3.918
 FG2           HAK    H    H         0.000     -6.464    1.364    4.714
 FG2           CAS    C    CR6       0.000     -7.272    3.174    3.911
 FG2           CAH    C    CR16      0.000     -7.208    4.120    2.891
 FG2           HAH    H    H         0.000     -7.892    4.960    2.895
 FG2           OAP    O    O2        0.000     -8.187    3.315    4.908
 FG2           CAA    C    CH3       0.000     -9.048    4.453    4.842
 FG2           HAAB   H    H         0.000     -9.607    4.422    3.944
 FG2           HAAA   H    H         0.000     -9.709    4.445    5.670
 FG2           HAA    H    H         0.000     -8.466    5.338    4.864
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
 FG2      OAE    n/a    SAX    START
 FG2      SAX    OAE    NAN    .
 FG2      OAD    SAX    .      .
 FG2      CAT    SAX    NAM    .
 FG2      CAG    CAT    HAG    .
 FG2      HAG    CAG    .      .
 FG2      NAM    CAT    CAJ    .
 FG2      CAJ    NAM    CAR    .
 FG2      HAJ    CAJ    .      .
 FG2      CAR    CAJ    CAB    .
 FG2      CAF    CAR    HAF    .
 FG2      HAF    CAF    .      .
 FG2      CAB    CAR    HAB    .
 FG2      HABB   CAB    .      .
 FG2      HABA   CAB    .      .
 FG2      HAB    CAB    .      .
 FG2      NAN    SAX    CAQ    .
 FG2      HNAN   NAN    .      .
 FG2      CAQ    NAN    CAU    .
 FG2      OAC    CAQ    .      .
 FG2      CAU    CAQ    NAO    .
 FG2      NAO    CAU    CAW    .
 FG2      HNAO   NAO    .      .
 FG2      CAW    NAO    CAV    .
 FG2      CAI    CAW    HAI    .
 FG2      HAI    CAI    .      .
 FG2      CAV    CAW    CAK    .
 FG2      CAL    CAV    HAL    .
 FG2      HAL    CAL    .      .
 FG2      CAK    CAV    CAS    .
 FG2      HAK    CAK    .      .
 FG2      CAS    CAK    OAP    .
 FG2      CAH    CAS    HAH    .
 FG2      HAH    CAH    .      .
 FG2      OAP    CAS    CAA    .
 FG2      CAA    OAP    HAA    .
 FG2      HAAB   CAA    .      .
 FG2      HAAA   CAA    .      .
 FG2      HAA    CAA    .      END
 FG2      CAF    CAG    .    ADD
 FG2      CAH    CAI    .    ADD
 FG2      CAL    CAU    .    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
 FG2      CAA    OAP       single      1.426    0.020
 FG2      HAA    CAA       single      1.059    0.020
 FG2      HAAA   CAA       single      1.059    0.020
 FG2      HAAB   CAA       single      1.059    0.020
 FG2      CAB    CAR       single      1.506    0.020
 FG2      HAB    CAB       single      1.059    0.020
 FG2      HABA   CAB       single      1.059    0.020
 FG2      HABB   CAB       single      1.059    0.020
 FG2      OAC    CAQ       double      1.220    0.020
 FG2      OAD    SAX       double      1.436    0.020
 FG2      SAX    OAE       double      1.436    0.020
 FG2      CAF    CAG       double      1.390    0.020
 FG2      CAF    CAR       single      1.390    0.020
 FG2      HAF    CAF       single      1.083    0.020
 FG2      CAG    CAT       single      1.390    0.020
 FG2      HAG    CAG       single      1.083    0.020
 FG2      CAH    CAS       double      1.390    0.020
 FG2      CAH    CAI       single      1.390    0.020
 FG2      HAH    CAH       single      1.083    0.020
 FG2      CAI    CAW       double      1.390    0.020
 FG2      HAI    CAI       single      1.083    0.020
 FG2      CAR    CAJ       double      1.390    0.020
 FG2      CAJ    NAM       single      1.337    0.020
 FG2      HAJ    CAJ       single      1.083    0.020
 FG2      CAK    CAV       double      1.390    0.020
 FG2      CAS    CAK       single      1.390    0.020
 FG2      HAK    CAK       single      1.083    0.020
 FG2      CAL    CAU       double      1.387    0.020
 FG2      CAL    CAV       single      1.440    0.020
 FG2      HAL    CAL       single      1.083    0.020
 FG2      NAM    CAT       double      1.350    0.020
 FG2      NAN    SAX       single      1.600    0.020
 FG2      CAQ    NAN       single      1.330    0.020
 FG2      HNAN   NAN       single      1.010    0.020
 FG2      NAO    CAU       single      1.340    0.020
 FG2      CAW    NAO       single      1.340    0.020
 FG2      OAP    CAS       single      1.370    0.020
 FG2      CAU    CAQ       single      1.490    0.020
 FG2      CAT    SAX       single      1.595    0.020
 FG2      CAV    CAW       single      1.490    0.020
 FG2      HNAO   NAO       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
 FG2      OAE    SAX    OAD     109.500    3.000
 FG2      OAE    SAX    CAT     109.500    3.000
 FG2      OAE    SAX    NAN     109.500    3.000
 FG2      OAD    SAX    CAT     109.500    3.000
 FG2      OAD    SAX    NAN     109.500    3.000
 FG2      CAT    SAX    NAN     109.500    3.000
 FG2      SAX    CAT    CAG     120.000    3.000
 FG2      SAX    CAT    NAM     120.000    3.000
 FG2      CAG    CAT    NAM     120.000    3.000
 FG2      CAT    CAG    HAG     120.000    3.000
 FG2      CAT    CAG    CAF     120.000    3.000
 FG2      HAG    CAG    CAF     120.000    3.000
 FG2      CAT    NAM    CAJ     120.000    3.000
 FG2      NAM    CAJ    HAJ     120.000    3.000
 FG2      NAM    CAJ    CAR     120.000    3.000
 FG2      HAJ    CAJ    CAR     120.000    3.000
 FG2      CAJ    CAR    CAF     120.000    3.000
 FG2      CAJ    CAR    CAB     120.000    3.000
 FG2      CAF    CAR    CAB     120.000    3.000
 FG2      CAR    CAF    HAF     120.000    3.000
 FG2      CAR    CAF    CAG     120.000    3.000
 FG2      HAF    CAF    CAG     120.000    3.000
 FG2      CAR    CAB    HABB    109.470    3.000
 FG2      CAR    CAB    HABA    109.470    3.000
 FG2      CAR    CAB    HAB     109.470    3.000
 FG2      HABB   CAB    HABA    109.470    3.000
 FG2      HABB   CAB    HAB     109.470    3.000
 FG2      HABA   CAB    HAB     109.470    3.000
 FG2      SAX    NAN    HNAN    120.000    3.000
 FG2      SAX    NAN    CAQ     120.000    3.000
 FG2      HNAN   NAN    CAQ     120.000    3.000
 FG2      NAN    CAQ    OAC     123.000    3.000
 FG2      NAN    CAQ    CAU     120.000    3.000
 FG2      OAC    CAQ    CAU     120.500    3.000
 FG2      CAQ    CAU    NAO     126.000    3.000
 FG2      CAQ    CAU    CAL     126.000    3.000
 FG2      NAO    CAU    CAL     108.000    3.000
 FG2      CAU    NAO    HNAO    126.000    3.000
 FG2      CAU    NAO    CAW     108.000    3.000
 FG2      HNAO   NAO    CAW     126.000    3.000
 FG2      NAO    CAW    CAI     132.000    3.000
 FG2      NAO    CAW    CAV     108.000    3.000
 FG2      CAI    CAW    CAV     120.000    3.000
 FG2      CAW    CAI    HAI     120.000    3.000
 FG2      CAW    CAI    CAH     120.000    3.000
 FG2      HAI    CAI    CAH     120.000    3.000
 FG2      CAW    CAV    CAL     120.000    3.000
 FG2      CAW    CAV    CAK     120.000    3.000
 FG2      CAL    CAV    CAK     126.000    3.000
 FG2      CAV    CAL    HAL     108.000    3.000
 FG2      CAV    CAL    CAU     108.000    3.000
 FG2      HAL    CAL    CAU     126.000    3.000
 FG2      CAV    CAK    HAK     120.000    3.000
 FG2      CAV    CAK    CAS     120.000    3.000
 FG2      HAK    CAK    CAS     120.000    3.000
 FG2      CAK    CAS    CAH     120.000    3.000
 FG2      CAK    CAS    OAP     120.000    3.000
 FG2      CAH    CAS    OAP     120.000    3.000
 FG2      CAS    CAH    HAH     120.000    3.000
 FG2      CAS    CAH    CAI     120.000    3.000
 FG2      HAH    CAH    CAI     120.000    3.000
 FG2      CAS    OAP    CAA     120.000    3.000
 FG2      OAP    CAA    HAAB    109.470    3.000
 FG2      OAP    CAA    HAAA    109.470    3.000
 FG2      OAP    CAA    HAA     109.470    3.000
 FG2      HAAB   CAA    HAAA    109.470    3.000
 FG2      HAAB   CAA    HAA     109.470    3.000
 FG2      HAAA   CAA    HAA     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
 FG2      var_1    OAE    SAX    CAT    NAM      143.520   20.000   1
 FG2      CONST_1  SAX    CAT    CAG    CAF      180.000    0.000   0
 FG2      CONST_2  SAX    CAT    NAM    CAJ      180.000    0.000   0
 FG2      CONST_3  CAT    NAM    CAJ    CAR        0.000    0.000   0
 FG2      CONST_4  NAM    CAJ    CAR    CAB      180.000    0.000   0
 FG2      CONST_5  CAJ    CAR    CAF    CAG        0.000    0.000   0
 FG2      CONST_6  CAR    CAF    CAG    CAT        0.000    0.000   0
 FG2      var_2    CAJ    CAR    CAB    HAB      -90.008   20.000   1
 FG2      var_3    OAE    SAX    NAN    CAQ      -48.582   20.000   1
 FG2      CONST_7  SAX    NAN    CAQ    CAU      180.000    0.000   0
 FG2      var_4    NAN    CAQ    CAU    NAO       -0.007   20.000   1
 FG2      CONST_8  CAQ    CAU    NAO    CAW      180.000    0.000   0
 FG2      CONST_9  CAU    NAO    CAW    CAV        0.000    0.000   0
 FG2      CONST_10 NAO    CAW    CAI    CAH      180.000    0.000   0
 FG2      CONST_11 NAO    CAW    CAV    CAK      180.000    0.000   0
 FG2      CONST_12 CAW    CAV    CAL    CAU        0.000    0.000   0
 FG2      CONST_13 CAV    CAL    CAU    CAQ      180.000    0.000   0
 FG2      CONST_14 CAW    CAV    CAK    CAS        0.000    0.000   0
 FG2      CONST_15 CAV    CAK    CAS    OAP      180.000    0.000   0
 FG2      CONST_16 CAK    CAS    CAH    CAI        0.000    0.000   0
 FG2      CONST_17 CAS    CAH    CAI    CAW        0.000    0.000   0
 FG2      var_5    CAK    CAS    OAP    CAA      179.992   20.000   1
 FG2      var_6    CAS    OAP    CAA    HAA      -60.011   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
 FG2      chir_01  SAX    OAD    OAE    NAN       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
 FG2      plan-1    CAF       0.020
 FG2      plan-1    CAG       0.020
 FG2      plan-1    CAR       0.020
 FG2      plan-1    HAF       0.020
 FG2      plan-1    CAJ       0.020
 FG2      plan-1    NAM       0.020
 FG2      plan-1    CAT       0.020
 FG2      plan-1    HAG       0.020
 FG2      plan-1    HAJ       0.020
 FG2      plan-1    CAB       0.020
 FG2      plan-1    SAX       0.020
 FG2      plan-2    CAH       0.020
 FG2      plan-2    CAI       0.020
 FG2      plan-2    CAS       0.020
 FG2      plan-2    HAH       0.020
 FG2      plan-2    CAK       0.020
 FG2      plan-2    CAW       0.020
 FG2      plan-2    HAI       0.020
 FG2      plan-2    CAV       0.020
 FG2      plan-2    HAK       0.020
 FG2      plan-2    CAL       0.020
 FG2      plan-2    CAU       0.020
 FG2      plan-2    HAL       0.020
 FG2      plan-2    NAO       0.020
 FG2      plan-2    HNAO      0.020
 FG2      plan-2    OAP       0.020
 FG2      plan-2    CAQ       0.020
 FG2      plan-3    NAN       0.020
 FG2      plan-3    CAQ       0.020
 FG2      plan-3    SAX       0.020
 FG2      plan-3    HNAN      0.020
 FG2      plan-4    CAQ       0.020
 FG2      plan-4    OAC       0.020
 FG2      plan-4    NAN       0.020
 FG2      plan-4    CAU       0.020
 FG2      plan-4    HNAN      0.020
# ------------------------------------------------------
