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
GN8      GN8 '(Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBEN' non-polymer        37  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GN8
#
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
 GN8           SAE    S    S1        0.000      0.000    0.000    0.000
 GN8           CAV    C    CR5       0.000     -1.407    0.083   -0.897
 GN8           NAX    N    NR5       0.000     -1.549    0.209   -2.274
 GN8           CAO    C    CH2       0.000     -0.386    0.283   -3.155
 GN8           HAO1   H    H         0.000      0.426    0.763   -2.606
 GN8           HAO2   H    H         0.000     -0.652    0.896   -4.019
 GN8           CAS    C    CR6       0.000      0.055   -1.074   -3.620
 GN8           CAM    C    CR16      0.000      0.987   -1.786   -2.875
 GN8           HAM    H    H         0.000      1.394   -1.363   -1.964
 GN8           CAI    C    CR16      0.000      1.397   -3.048   -3.306
 GN8           HAI    H    H         0.000      2.124   -3.607   -2.730
 GN8           CAG    C    CR16      0.000      0.871   -3.589   -4.479
 GN8           HAG    H    H         0.000      1.189   -4.569   -4.814
 GN8           CAH    C    CR16      0.000     -0.065   -2.868   -5.221
 GN8           HAH    H    H         0.000     -0.474   -3.288   -6.131
 GN8           CAL    C    CR16      0.000     -0.475   -1.606   -4.789
 GN8           HAL    H    H         0.000     -1.201   -1.044   -5.363
 GN8           CAU    C    CR5       0.000     -2.849    0.261   -2.779
 GN8           OAA    O    O         0.000     -3.189    0.372   -3.950
 GN8           SAP    S    S2        0.000     -3.004    0.019   -0.155
 GN8           CAW    C    CR5       0.000     -3.814    0.160   -1.660
 GN8           CAF    C    C1        0.000     -5.137    0.181   -1.827
 GN8           HAF    H    H         0.000     -5.512    0.276   -2.833
 GN8           CAR    C    CR6       0.000     -6.097    0.085   -0.765
 GN8           CAK    C    CR16      0.000     -6.539   -1.179   -0.340
 GN8           HAK    H    H         0.000     -6.151   -2.070   -0.818
 GN8           CAJ    C    CR16      0.000     -7.470   -1.300    0.692
 GN8           HAJ    H    H         0.000     -7.802   -2.281    1.009
 GN8           CAN    C    CR16      0.000     -7.974   -0.158    1.315
 GN8           HAN    H    H         0.000     -8.696   -0.252    2.116
 GN8           CAT    C    CR6       0.000     -7.546    1.105    0.905
 GN8           NAY    N    N         1.000     -8.073    2.257    1.553
 GN8           OAB    O    O        -1.000     -8.907    2.105    2.475
 GN8           OAD    O    O         0.000     -7.685    3.390    1.182
 GN8           CAQ    C    CR6       0.000     -6.615    1.226   -0.126
 GN8           OAC    O    OH1       0.000     -6.198    2.464   -0.525
 GN8           HAC    H    H         0.000     -5.675    2.384   -1.334
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
 GN8      SAE    n/a    CAV    START
 GN8      CAV    SAE    SAP    .
 GN8      NAX    CAV    CAU    .
 GN8      CAO    NAX    CAS    .
 GN8      HAO1   CAO    .      .
 GN8      HAO2   CAO    .      .
 GN8      CAS    CAO    CAM    .
 GN8      CAM    CAS    CAI    .
 GN8      HAM    CAM    .      .
 GN8      CAI    CAM    CAG    .
 GN8      HAI    CAI    .      .
 GN8      CAG    CAI    CAH    .
 GN8      HAG    CAG    .      .
 GN8      CAH    CAG    CAL    .
 GN8      HAH    CAH    .      .
 GN8      CAL    CAH    HAL    .
 GN8      HAL    CAL    .      .
 GN8      CAU    NAX    OAA    .
 GN8      OAA    CAU    .      .
 GN8      SAP    CAV    CAW    .
 GN8      CAW    SAP    CAF    .
 GN8      CAF    CAW    CAR    .
 GN8      HAF    CAF    .      .
 GN8      CAR    CAF    CAK    .
 GN8      CAK    CAR    CAJ    .
 GN8      HAK    CAK    .      .
 GN8      CAJ    CAK    CAN    .
 GN8      HAJ    CAJ    .      .
 GN8      CAN    CAJ    CAT    .
 GN8      HAN    CAN    .      .
 GN8      CAT    CAN    CAQ    .
 GN8      NAY    CAT    OAD    .
 GN8      OAB    NAY    .      .
 GN8      OAD    NAY    .      .
 GN8      CAQ    CAT    OAC    .
 GN8      OAC    CAQ    HAC    .
 GN8      HAC    OAC    .      END
 GN8      CAU    CAW    .    ADD
 GN8      CAR    CAQ    .    ADD
 GN8      CAS    CAL    .    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
 GN8      OAA    CAU       double      1.285    0.020
 GN8      CAU    NAX       single      1.337    0.020
 GN8      CAU    CAW       single      1.490    0.020
 GN8      CAF    CAW       double      1.483    0.020
 GN8      CAW    SAP       single      1.745    0.020
 GN8      CAR    CAF       single      1.480    0.020
 GN8      HAF    CAF       single      1.077    0.020
 GN8      CAR    CAQ       double      1.487    0.020
 GN8      CAK    CAR       single      1.390    0.020
 GN8      OAC    CAQ       single      1.362    0.020
 GN8      CAQ    CAT       single      1.487    0.020
 GN8      HAC    OAC       single      0.967    0.020
 GN8      CAT    CAN       double      1.390    0.020
 GN8      NAY    CAT       single      1.400    0.020
 GN8      OAD    NAY       double      1.220    0.020
 GN8      OAB    NAY       single      1.400    0.020
 GN8      CAN    CAJ       single      1.390    0.020
 GN8      HAN    CAN       single      1.083    0.020
 GN8      CAJ    CAK       double      1.390    0.020
 GN8      HAJ    CAJ       single      1.083    0.020
 GN8      HAK    CAK       single      1.083    0.020
 GN8      SAP    CAV       single      1.745    0.020
 GN8      CAV    SAE       double      1.645    0.020
 GN8      NAX    CAV       single      1.337    0.020
 GN8      CAO    NAX       single      1.462    0.020
 GN8      CAS    CAO       single      1.511    0.020
 GN8      HAO1   CAO       single      1.092    0.020
 GN8      HAO2   CAO       single      1.092    0.020
 GN8      CAM    CAS       double      1.390    0.020
 GN8      CAS    CAL       single      1.390    0.020
 GN8      CAL    CAH       double      1.390    0.020
 GN8      HAL    CAL       single      1.083    0.020
 GN8      CAI    CAM       single      1.390    0.020
 GN8      HAM    CAM       single      1.083    0.020
 GN8      CAG    CAI       double      1.390    0.020
 GN8      HAI    CAI       single      1.083    0.020
 GN8      CAH    CAG       single      1.390    0.020
 GN8      HAG    CAG       single      1.083    0.020
 GN8      HAH    CAH       single      1.083    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
 GN8      SAE    CAV    NAX     126.000    3.000
 GN8      SAE    CAV    SAP     108.000    3.000
 GN8      NAX    CAV    SAP     108.000    3.000
 GN8      CAV    NAX    CAO     126.000    3.000
 GN8      CAV    NAX    CAU     108.000    3.000
 GN8      CAO    NAX    CAU     126.000    3.000
 GN8      NAX    CAO    HAO1    109.500    3.000
 GN8      NAX    CAO    HAO2    109.500    3.000
 GN8      NAX    CAO    CAS     109.500    3.000
 GN8      HAO1   CAO    HAO2    107.900    3.000
 GN8      HAO1   CAO    CAS     109.470    3.000
 GN8      HAO2   CAO    CAS     109.470    3.000
 GN8      CAO    CAS    CAM     120.000    3.000
 GN8      CAO    CAS    CAL     120.000    3.000
 GN8      CAM    CAS    CAL     120.000    3.000
 GN8      CAS    CAM    HAM     120.000    3.000
 GN8      CAS    CAM    CAI     120.000    3.000
 GN8      HAM    CAM    CAI     120.000    3.000
 GN8      CAM    CAI    HAI     120.000    3.000
 GN8      CAM    CAI    CAG     120.000    3.000
 GN8      HAI    CAI    CAG     120.000    3.000
 GN8      CAI    CAG    HAG     120.000    3.000
 GN8      CAI    CAG    CAH     120.000    3.000
 GN8      HAG    CAG    CAH     120.000    3.000
 GN8      CAG    CAH    HAH     120.000    3.000
 GN8      CAG    CAH    CAL     120.000    3.000
 GN8      HAH    CAH    CAL     120.000    3.000
 GN8      CAH    CAL    HAL     120.000    3.000
 GN8      CAH    CAL    CAS     120.000    3.000
 GN8      HAL    CAL    CAS     120.000    3.000
 GN8      NAX    CAU    OAA     108.000    3.000
 GN8      NAX    CAU    CAW     108.000    3.000
 GN8      OAA    CAU    CAW     108.000    3.000
 GN8      CAV    SAP    CAW      93.177    3.000
 GN8      SAP    CAW    CAF     108.000    3.000
 GN8      SAP    CAW    CAU     108.000    3.000
 GN8      CAF    CAW    CAU     117.000    3.000
 GN8      CAW    CAF    HAF     120.000    3.000
 GN8      CAW    CAF    CAR     120.000    3.000
 GN8      HAF    CAF    CAR     120.000    3.000
 GN8      CAF    CAR    CAK     120.000    3.000
 GN8      CAF    CAR    CAQ     120.000    3.000
 GN8      CAK    CAR    CAQ     120.000    3.000
 GN8      CAR    CAK    HAK     120.000    3.000
 GN8      CAR    CAK    CAJ     120.000    3.000
 GN8      HAK    CAK    CAJ     120.000    3.000
 GN8      CAK    CAJ    HAJ     120.000    3.000
 GN8      CAK    CAJ    CAN     120.000    3.000
 GN8      HAJ    CAJ    CAN     120.000    3.000
 GN8      CAJ    CAN    HAN     120.000    3.000
 GN8      CAJ    CAN    CAT     120.000    3.000
 GN8      HAN    CAN    CAT     120.000    3.000
 GN8      CAN    CAT    NAY     120.000    3.000
 GN8      CAN    CAT    CAQ     120.000    3.000
 GN8      NAY    CAT    CAQ     120.000    3.000
 GN8      CAT    NAY    OAB     120.000    3.000
 GN8      CAT    NAY    OAD     120.000    3.000
 GN8      OAB    NAY    OAD     120.000    3.000
 GN8      CAT    CAQ    OAC     120.000    3.000
 GN8      CAT    CAQ    CAR     120.000    3.000
 GN8      OAC    CAQ    CAR     120.000    3.000
 GN8      CAQ    OAC    HAC     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
 GN8      CONST_1  SAE    CAV    NAX    CAU      180.000    0.000   0
 GN8      var_1    CAV    NAX    CAO    CAS       89.991   20.000   1
 GN8      var_2    NAX    CAO    CAS    CAM      -89.989   20.000   2
 GN8      CONST_2  CAO    CAS    CAL    CAH      180.000    0.000   0
 GN8      CONST_3  CAO    CAS    CAM    CAI      180.000    0.000   0
 GN8      CONST_4  CAS    CAM    CAI    CAG        0.000    0.000   0
 GN8      CONST_5  CAM    CAI    CAG    CAH        0.000    0.000   0
 GN8      CONST_6  CAI    CAG    CAH    CAL        0.000    0.000   0
 GN8      CONST_7  CAG    CAH    CAL    CAS        0.000    0.000   0
 GN8      CONST_8  CAV    NAX    CAU    OAA      180.000    0.000   0
 GN8      CONST_9  NAX    CAU    CAW    SAP        0.000    0.000   0
 GN8      CONST_10 SAE    CAV    SAP    CAW      180.000    0.000   0
 GN8      CONST_11 CAV    SAP    CAW    CAF      180.000    0.000   0
 GN8      CONST_12 SAP    CAW    CAF    CAR       -0.111    0.000   0
 GN8      var_3    CAW    CAF    CAR    CAK      -88.249   20.000   1
 GN8      CONST_13 CAF    CAR    CAQ    CAT      180.000    0.000   0
 GN8      CONST_14 CAF    CAR    CAK    CAJ      180.000    0.000   0
 GN8      CONST_15 CAR    CAK    CAJ    CAN        0.000    0.000   0
 GN8      CONST_16 CAK    CAJ    CAN    CAT        0.000    0.000   0
 GN8      CONST_17 CAJ    CAN    CAT    CAQ        0.000    0.000   0
 GN8      var_4    CAN    CAT    NAY    OAD      179.959   20.000   1
 GN8      CONST_18 CAN    CAT    CAQ    OAC      180.000    0.000   0
 GN8      var_5    CAT    CAQ    OAC    HAC     -170.666   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
 GN8      plan-1    CAU       0.020
 GN8      plan-1    OAA       0.020
 GN8      plan-1    CAW       0.020
 GN8      plan-1    NAX       0.020
 GN8      plan-1    SAP       0.020
 GN8      plan-1    CAV       0.020
 GN8      plan-1    CAF       0.020
 GN8      plan-1    CAR       0.020
 GN8      plan-1    HAF       0.020
 GN8      plan-1    SAE       0.020
 GN8      plan-1    CAO       0.020
 GN8      plan-2    CAR       0.020
 GN8      plan-2    CAF       0.020
 GN8      plan-2    CAQ       0.020
 GN8      plan-2    CAK       0.020
 GN8      plan-2    CAT       0.020
 GN8      plan-2    CAN       0.020
 GN8      plan-2    CAJ       0.020
 GN8      plan-2    OAC       0.020
 GN8      plan-2    NAY       0.020
 GN8      plan-2    HAN       0.020
 GN8      plan-2    HAJ       0.020
 GN8      plan-2    HAK       0.020
 GN8      plan-2    HAF       0.020
 GN8      plan-3    NAY       0.020
 GN8      plan-3    CAT       0.020
 GN8      plan-3    OAD       0.020
 GN8      plan-3    OAB       0.020
 GN8      plan-4    CAS       0.020
 GN8      plan-4    CAO       0.020
 GN8      plan-4    CAL       0.020
 GN8      plan-4    CAM       0.020
 GN8      plan-4    CAI       0.020
 GN8      plan-4    CAG       0.020
 GN8      plan-4    CAH       0.020
 GN8      plan-4    HAL       0.020
 GN8      plan-4    HAM       0.020
 GN8      plan-4    HAI       0.020
 GN8      plan-4    HAG       0.020
 GN8      plan-4    HAH       0.020
# ------------------------------------------------------
