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
D8G      D8G '"6-(2-fluorobenzyl)-2,4-dimethyl-4,6' non-polymer        37  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D8G
#
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
 D8G           FAD    F    F         0.000      0.000    0.000    0.000
 D8G           CAO    C    CR6       0.000     -0.512   -1.107   -0.580
 D8G           CAG    C    CR16      0.000     -0.001   -1.557   -1.786
 D8G           HAG    H    H         0.000      0.812   -1.024   -2.262
 D8G           CAE    C    CR16      0.000     -0.530   -2.687   -2.381
 D8G           HAE    H    H         0.000     -0.134   -3.037   -3.326
 D8G           CAF    C    CR16      0.000     -1.565   -3.370   -1.770
 D8G           HAF    H    H         0.000     -1.979   -4.255   -2.238
 D8G           CAH    C    CR16      0.000     -2.072   -2.925   -0.564
 D8G           HAH    H    H         0.000     -2.882   -3.461   -0.086
 D8G           CAP    C    CR6       0.000     -1.545   -1.796    0.034
 D8G           CAK    C    CH2       0.000     -2.097   -1.312    1.350
 D8G           HAK    H    H         0.000     -1.276   -0.969    1.984
 D8G           HAKA   H    H         0.000     -2.622   -2.129    1.847
 D8G           NAW    N    NR6       0.000     -3.027   -0.205    1.111
 D8G           CAQ    C    CR6       0.000     -4.333   -0.470    0.902
 D8G           OAC    O    O         0.000     -4.738   -1.620    0.917
 D8G           NAL    N    NRD6      0.000     -2.544    1.106    1.094
 D8G           CAI    C    CR16      0.000     -3.339    2.119    0.885
 D8G           HAI    H    H         0.000     -2.941    3.126    0.880
 D8G           CAR    C    CR56      0.000     -4.718    1.902    0.665
 D8G           CAU    C    CR56      0.000     -5.225    0.600    0.673
 D8G           CAT    C    CR55      0.000     -5.854    2.789    0.407
 D8G           SAM    S    S2        0.000     -6.301    4.479    0.210
 D8G           CAN    C    CR5       0.000     -7.984    4.045   -0.045
 D8G           CAA    C    CH3       0.000     -9.096    5.028   -0.305
 D8G           HAAB   H    H         0.000     -8.708    5.875   -0.807
 D8G           HAAA   H    H         0.000     -9.838    4.570   -0.906
 D8G           HAA    H    H         0.000     -9.523    5.328    0.616
 D8G           CAJ    C    CR15      0.000     -8.136    2.728    0.024
 D8G           HAJ    H    H         0.000     -9.100    2.252   -0.106
 D8G           CAS    C    CR55      0.000     -6.970    1.994    0.275
 D8G           NAV    N    NR5       0.000     -6.577    0.665    0.438
 D8G           CAB    C    CH3       0.000     -7.474   -0.491    0.370
 D8G           HABB   H    H         0.000     -8.272   -0.273   -0.289
 D8G           HABA   H    H         0.000     -6.936   -1.329    0.014
 D8G           HAB    H    H         0.000     -7.853   -0.694    1.335
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
 D8G      FAD    n/a    CAO    START
 D8G      CAO    FAD    CAP    .
 D8G      CAG    CAO    CAE    .
 D8G      HAG    CAG    .      .
 D8G      CAE    CAG    CAF    .
 D8G      HAE    CAE    .      .
 D8G      CAF    CAE    CAH    .
 D8G      HAF    CAF    .      .
 D8G      CAH    CAF    HAH    .
 D8G      HAH    CAH    .      .
 D8G      CAP    CAO    CAK    .
 D8G      CAK    CAP    NAW    .
 D8G      HAK    CAK    .      .
 D8G      HAKA   CAK    .      .
 D8G      NAW    CAK    NAL    .
 D8G      CAQ    NAW    OAC    .
 D8G      OAC    CAQ    .      .
 D8G      NAL    NAW    CAI    .
 D8G      CAI    NAL    CAR    .
 D8G      HAI    CAI    .      .
 D8G      CAR    CAI    CAT    .
 D8G      CAU    CAR    .      .
 D8G      CAT    CAR    CAS    .
 D8G      SAM    CAT    CAN    .
 D8G      CAN    SAM    CAJ    .
 D8G      CAA    CAN    HAA    .
 D8G      HAAB   CAA    .      .
 D8G      HAAA   CAA    .      .
 D8G      HAA    CAA    .      .
 D8G      CAJ    CAN    HAJ    .
 D8G      HAJ    CAJ    .      .
 D8G      CAS    CAT    NAV    .
 D8G      NAV    CAS    CAB    .
 D8G      CAB    NAV    HAB    .
 D8G      HABB   CAB    .      .
 D8G      HABA   CAB    .      .
 D8G      HAB    CAB    .      END
 D8G      CAQ    CAU    .    ADD
 D8G      CAU    NAV    .    ADD
 D8G      CAS    CAJ    .    ADD
 D8G      CAP    CAH    .    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
 D8G      OAC    CAQ       double      1.250    0.020
 D8G      CAQ    NAW       single      1.410    0.020
 D8G      CAQ    CAU       single      1.490    0.020
 D8G      CAU    CAR       double      1.490    0.020
 D8G      CAU    NAV       single      1.337    0.020
 D8G      NAV    CAS       single      1.395    0.020
 D8G      CAB    NAV       single      1.485    0.020
 D8G      HAB    CAB       single      1.059    0.020
 D8G      HABA   CAB       single      1.059    0.020
 D8G      HABB   CAB       single      1.059    0.020
 D8G      CAS    CAT       double      1.390    0.020
 D8G      CAS    CAJ       single      1.390    0.020
 D8G      CAJ    CAN       double      1.387    0.020
 D8G      HAJ    CAJ       single      1.083    0.020
 D8G      CAN    SAM       single      1.745    0.020
 D8G      CAA    CAN       single      1.506    0.020
 D8G      HAA    CAA       single      1.059    0.020
 D8G      HAAA   CAA       single      1.059    0.020
 D8G      HAAB   CAA       single      1.059    0.020
 D8G      SAM    CAT       single      1.695    0.020
 D8G      CAT    CAR       single      1.390    0.020
 D8G      CAR    CAI       single      1.390    0.020
 D8G      CAI    NAL       double      1.337    0.020
 D8G      HAI    CAI       single      1.083    0.020
 D8G      NAL    NAW       single      1.400    0.020
 D8G      NAW    CAK       single      1.465    0.020
 D8G      CAK    CAP       single      1.511    0.020
 D8G      HAK    CAK       single      1.092    0.020
 D8G      HAKA   CAK       single      1.092    0.020
 D8G      CAP    CAH       double      1.390    0.020
 D8G      CAP    CAO       single      1.487    0.020
 D8G      CAH    CAF       single      1.390    0.020
 D8G      HAH    CAH       single      1.083    0.020
 D8G      CAF    CAE       double      1.390    0.020
 D8G      HAF    CAF       single      1.083    0.020
 D8G      CAE    CAG       single      1.390    0.020
 D8G      HAE    CAE       single      1.083    0.020
 D8G      CAG    CAO       double      1.390    0.020
 D8G      HAG    CAG       single      1.083    0.020
 D8G      CAO    FAD       single      1.345    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
 D8G      FAD    CAO    CAG     120.000    3.000
 D8G      FAD    CAO    CAP     120.000    3.000
 D8G      CAG    CAO    CAP     120.000    3.000
 D8G      CAO    CAG    HAG     120.000    3.000
 D8G      CAO    CAG    CAE     120.000    3.000
 D8G      HAG    CAG    CAE     120.000    3.000
 D8G      CAG    CAE    HAE     120.000    3.000
 D8G      CAG    CAE    CAF     120.000    3.000
 D8G      HAE    CAE    CAF     120.000    3.000
 D8G      CAE    CAF    HAF     120.000    3.000
 D8G      CAE    CAF    CAH     120.000    3.000
 D8G      HAF    CAF    CAH     120.000    3.000
 D8G      CAF    CAH    HAH     120.000    3.000
 D8G      CAF    CAH    CAP     120.000    3.000
 D8G      HAH    CAH    CAP     120.000    3.000
 D8G      CAO    CAP    CAK     120.000    3.000
 D8G      CAO    CAP    CAH     120.000    3.000
 D8G      CAK    CAP    CAH     120.000    3.000
 D8G      CAP    CAK    HAK     109.470    3.000
 D8G      CAP    CAK    HAKA    109.470    3.000
 D8G      CAP    CAK    NAW     109.500    3.000
 D8G      HAK    CAK    HAKA    107.900    3.000
 D8G      HAK    CAK    NAW     109.470    3.000
 D8G      HAKA   CAK    NAW     109.470    3.000
 D8G      CAK    NAW    CAQ     120.000    3.000
 D8G      CAK    NAW    NAL     120.000    3.000
 D8G      CAQ    NAW    NAL     120.000    3.000
 D8G      NAW    CAQ    OAC     120.000    3.000
 D8G      NAW    CAQ    CAU     120.000    3.000
 D8G      OAC    CAQ    CAU     120.000    3.000
 D8G      NAW    NAL    CAI     120.000    3.000
 D8G      NAL    CAI    HAI     120.000    3.000
 D8G      NAL    CAI    CAR     120.000    3.000
 D8G      HAI    CAI    CAR     120.000    3.000
 D8G      CAI    CAR    CAU     120.000    3.000
 D8G      CAI    CAR    CAT     120.000    3.000
 D8G      CAU    CAR    CAT     120.000    3.000
 D8G      CAR    CAU    CAQ     120.000    3.000
 D8G      CAR    CAU    NAV     108.000    3.000
 D8G      CAQ    CAU    NAV     120.000    3.000
 D8G      CAR    CAT    SAM     108.000    3.000
 D8G      CAR    CAT    CAS     108.000    3.000
 D8G      SAM    CAT    CAS     108.000    3.000
 D8G      CAT    SAM    CAN      91.286    3.000
 D8G      SAM    CAN    CAA     108.000    3.000
 D8G      SAM    CAN    CAJ     108.000    3.000
 D8G      CAA    CAN    CAJ     108.000    3.000
 D8G      CAN    CAA    HAAB    109.470    3.000
 D8G      CAN    CAA    HAAA    109.470    3.000
 D8G      CAN    CAA    HAA     109.470    3.000
 D8G      HAAB   CAA    HAAA    109.470    3.000
 D8G      HAAB   CAA    HAA     109.470    3.000
 D8G      HAAA   CAA    HAA     109.470    3.000
 D8G      CAN    CAJ    HAJ     126.000    3.000
 D8G      CAN    CAJ    CAS     108.000    3.000
 D8G      HAJ    CAJ    CAS     108.000    3.000
 D8G      CAT    CAS    NAV     108.000    3.000
 D8G      CAT    CAS    CAJ     108.000    3.000
 D8G      NAV    CAS    CAJ     108.000    3.000
 D8G      CAS    NAV    CAB     108.000    3.000
 D8G      CAS    NAV    CAU     108.000    3.000
 D8G      CAB    NAV    CAU     126.000    3.000
 D8G      NAV    CAB    HABB    109.470    3.000
 D8G      NAV    CAB    HABA    109.470    3.000
 D8G      NAV    CAB    HAB     109.470    3.000
 D8G      HABB   CAB    HABA    109.470    3.000
 D8G      HABB   CAB    HAB     109.470    3.000
 D8G      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
 D8G      CONST_1  FAD    CAO    CAG    CAE      180.000    0.000   0
 D8G      CONST_2  CAO    CAG    CAE    CAF        0.000    0.000   0
 D8G      CONST_3  CAG    CAE    CAF    CAH        0.000    0.000   0
 D8G      CONST_4  CAE    CAF    CAH    CAP        0.000    0.000   0
 D8G      CONST_5  FAD    CAO    CAP    CAK        0.000    0.000   0
 D8G      CONST_6  CAO    CAP    CAH    CAF        0.000    0.000   0
 D8G      var_1    CAO    CAP    CAK    NAW       80.026   20.000   2
 D8G      var_2    CAP    CAK    NAW    NAL      -90.055   20.000   1
 D8G      CONST_7  CAK    NAW    CAQ    OAC        0.000    0.000   0
 D8G      CONST_8  NAW    CAQ    CAU    CAR        0.000    0.000   0
 D8G      CONST_9  CAK    NAW    NAL    CAI      180.000    0.000   0
 D8G      CONST_10 NAW    NAL    CAI    CAR        0.000    0.000   0
 D8G      CONST_11 NAL    CAI    CAR    CAT      180.000    0.000   0
 D8G      CONST_12 CAI    CAR    CAU    CAQ        0.000    0.000   0
 D8G      CONST_13 CAR    CAU    NAV    CAS        0.000    0.000   0
 D8G      CONST_14 CAI    CAR    CAT    CAS      180.000    0.000   0
 D8G      CONST_15 CAR    CAT    SAM    CAN      180.000    0.000   0
 D8G      CONST_16 CAT    SAM    CAN    CAJ        0.000    0.000   0
 D8G      var_3    SAM    CAN    CAA    HAA      -89.983   20.000   1
 D8G      CONST_17 SAM    CAN    CAJ    CAS        0.000    0.000   0
 D8G      CONST_18 CAR    CAT    CAS    NAV        0.000    0.000   0
 D8G      CONST_19 CAT    CAS    CAJ    CAN        0.000    0.000   0
 D8G      CONST_20 CAT    CAS    NAV    CAB      180.000    0.000   0
 D8G      var_4    CAS    NAV    CAB    HAB      -89.984   20.000   1
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
 D8G      plan-1    CAQ       0.020
 D8G      plan-1    OAC       0.020
 D8G      plan-1    CAU       0.020
 D8G      plan-1    NAW       0.020
 D8G      plan-1    CAI       0.020
 D8G      plan-1    NAL       0.020
 D8G      plan-1    NAV       0.020
 D8G      plan-1    CAR       0.020
 D8G      plan-1    CAB       0.020
 D8G      plan-1    CAS       0.020
 D8G      plan-1    CAJ       0.020
 D8G      plan-1    CAT       0.020
 D8G      plan-1    CAN       0.020
 D8G      plan-1    SAM       0.020
 D8G      plan-1    HAJ       0.020
 D8G      plan-1    CAA       0.020
 D8G      plan-1    HAI       0.020
 D8G      plan-1    CAK       0.020
 D8G      plan-2    CAP       0.020
 D8G      plan-2    CAK       0.020
 D8G      plan-2    CAH       0.020
 D8G      plan-2    CAO       0.020
 D8G      plan-2    CAF       0.020
 D8G      plan-2    CAE       0.020
 D8G      plan-2    CAG       0.020
 D8G      plan-2    HAH       0.020
 D8G      plan-2    HAF       0.020
 D8G      plan-2    HAE       0.020
 D8G      plan-2    HAG       0.020
 D8G      plan-2    FAD       0.020
# ------------------------------------------------------
