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
GNR      GNR '2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4' non-polymer        26  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GNR
#
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
 GNR           OAN    O    O         0.000      0.000    0.000    0.000
 GNR           CAL    C    C         0.000     -0.583    1.060   -0.075
 GNR           NAO    N    NH1       0.000     -0.338    2.028    0.831
 GNR           HAO    H    H         0.000     -0.822    2.912    0.769
 GNR           OAP    O    OH1       0.000      0.599    1.805    1.869
 GNR           HAP    H    H         0.000      0.780    2.498    2.525
 GNR           CAK    C    CH2       0.000     -1.580    1.297   -1.179
 GNR           HAK1   H    H         0.000     -1.259    2.149   -1.781
 GNR           HAK2   H    H         0.000     -2.560    1.507   -0.745
 GNR           CAI    C    CH1       0.000     -1.669    0.052   -2.062
 GNR           HAI    H    H         0.000     -0.684   -0.158   -2.501
 GNR           CAH    C    C         0.000     -2.670    0.282   -3.160
 GNR           OAM    O    O         0.000     -2.268    0.558   -4.270
 GNR           SAJ    S    S2        0.000     -2.201   -1.365   -1.059
 GNR           CAE    C    CR6       0.000     -3.886   -0.919   -0.794
 GNR           CAD    C    CR6       0.000     -4.582   -0.196   -1.759
 GNR           NAG    N    NH1       0.000     -3.983    0.195   -2.955
 GNR           HAG    H    H         0.000     -4.592    0.432   -3.726
 GNR           CAF    C    CR16      0.000     -4.515   -1.294    0.385
 GNR           HAF    H    H         0.000     -3.969   -1.851    1.137
 GNR           CAA    C    CR16      0.000     -5.838   -0.958    0.601
 GNR           HAA    H    H         0.000     -6.328   -1.249    1.522
 GNR           CAB    C    CR16      0.000     -6.536   -0.250   -0.360
 GNR           HAB    H    H         0.000     -7.574    0.007   -0.192
 GNR           CAC    C    CR16      0.000     -5.914    0.130   -1.533
 GNR           HAC    H    H         0.000     -6.468    0.684   -2.280
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
 GNR      OAN    n/a    CAL    START
 GNR      CAL    OAN    CAK    .
 GNR      NAO    CAL    OAP    .
 GNR      HAO    NAO    .      .
 GNR      OAP    NAO    HAP    .
 GNR      HAP    OAP    .      .
 GNR      CAK    CAL    CAI    .
 GNR      HAK1   CAK    .      .
 GNR      HAK2   CAK    .      .
 GNR      CAI    CAK    SAJ    .
 GNR      HAI    CAI    .      .
 GNR      CAH    CAI    OAM    .
 GNR      OAM    CAH    .      .
 GNR      SAJ    CAI    CAE    .
 GNR      CAE    SAJ    CAF    .
 GNR      CAD    CAE    NAG    .
 GNR      NAG    CAD    HAG    .
 GNR      HAG    NAG    .      .
 GNR      CAF    CAE    CAA    .
 GNR      HAF    CAF    .      .
 GNR      CAA    CAF    CAB    .
 GNR      HAA    CAA    .      .
 GNR      CAB    CAA    CAC    .
 GNR      HAB    CAB    .      .
 GNR      CAC    CAB    HAC    .
 GNR      HAC    CAC    .      END
 GNR      CAH    NAG    .    ADD
 GNR      CAD    CAC    .    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
 GNR      OAM    CAH       double      1.220    0.020
 GNR      CAH    NAG       single      1.330    0.020
 GNR      CAH    CAI       single      1.500    0.020
 GNR      NAG    CAD       single      1.350    0.020
 GNR      HAG    NAG       single      1.010    0.020
 GNR      CAD    CAC       double      1.390    0.020
 GNR      CAD    CAE       single      1.487    0.020
 GNR      CAC    CAB       single      1.390    0.020
 GNR      HAC    CAC       single      1.083    0.020
 GNR      CAB    CAA       double      1.390    0.020
 GNR      HAB    CAB       single      1.083    0.020
 GNR      CAA    CAF       single      1.390    0.020
 GNR      HAA    CAA       single      1.083    0.020
 GNR      CAF    CAE       double      1.390    0.020
 GNR      HAF    CAF       single      1.083    0.020
 GNR      CAE    SAJ       single      1.695    0.020
 GNR      SAJ    CAI       single      1.765    0.020
 GNR      CAI    CAK       single      1.524    0.020
 GNR      HAI    CAI       single      1.099    0.020
 GNR      CAK    CAL       single      1.510    0.020
 GNR      HAK1   CAK       single      1.092    0.020
 GNR      HAK2   CAK       single      1.092    0.020
 GNR      CAL    OAN       double      1.220    0.020
 GNR      NAO    CAL       single      1.330    0.020
 GNR      OAP    NAO       single      1.392    0.020
 GNR      HAO    NAO       single      1.010    0.020
 GNR      HAP    OAP       single      0.967    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
 GNR      OAN    CAL    NAO     123.000    3.000
 GNR      OAN    CAL    CAK     120.500    3.000
 GNR      NAO    CAL    CAK     116.500    3.000
 GNR      CAL    NAO    HAO     120.000    3.000
 GNR      CAL    NAO    OAP     120.000    3.000
 GNR      HAO    NAO    OAP     120.200    3.000
 GNR      NAO    OAP    HAP     120.000    3.000
 GNR      CAL    CAK    HAK1    109.470    3.000
 GNR      CAL    CAK    HAK2    109.470    3.000
 GNR      CAL    CAK    CAI     109.470    3.000
 GNR      HAK1   CAK    HAK2    107.900    3.000
 GNR      HAK1   CAK    CAI     109.470    3.000
 GNR      HAK2   CAK    CAI     109.470    3.000
 GNR      CAK    CAI    HAI     108.340    3.000
 GNR      CAK    CAI    CAH     109.470    3.000
 GNR      CAK    CAI    SAJ     109.500    3.000
 GNR      HAI    CAI    CAH     108.810    3.000
 GNR      HAI    CAI    SAJ     109.500    3.000
 GNR      CAH    CAI    SAJ     109.500    3.000
 GNR      CAI    CAH    OAM     120.500    3.000
 GNR      CAI    CAH    NAG     116.500    3.000
 GNR      OAM    CAH    NAG     123.000    3.000
 GNR      CAI    SAJ    CAE      99.529    3.000
 GNR      SAJ    CAE    CAD     120.000    3.000
 GNR      SAJ    CAE    CAF     120.000    3.000
 GNR      CAD    CAE    CAF     120.000    3.000
 GNR      CAE    CAD    NAG     120.000    3.000
 GNR      CAE    CAD    CAC     120.000    3.000
 GNR      NAG    CAD    CAC     120.000    3.000
 GNR      CAD    NAG    HAG     120.000    3.000
 GNR      CAD    NAG    CAH     120.000    3.000
 GNR      HAG    NAG    CAH     120.000    3.000
 GNR      CAE    CAF    HAF     120.000    3.000
 GNR      CAE    CAF    CAA     120.000    3.000
 GNR      HAF    CAF    CAA     120.000    3.000
 GNR      CAF    CAA    HAA     120.000    3.000
 GNR      CAF    CAA    CAB     120.000    3.000
 GNR      HAA    CAA    CAB     120.000    3.000
 GNR      CAA    CAB    HAB     120.000    3.000
 GNR      CAA    CAB    CAC     120.000    3.000
 GNR      HAB    CAB    CAC     120.000    3.000
 GNR      CAB    CAC    HAC     120.000    3.000
 GNR      CAB    CAC    CAD     120.000    3.000
 GNR      HAC    CAC    CAD     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
 GNR      CONST_1  OAN    CAL    NAO    OAP        0.000    0.000   0
 GNR      var_1    CAL    NAO    OAP    HAP     -179.955   20.000   1
 GNR      var_2    OAN    CAL    CAK    CAI        0.004   20.000   3
 GNR      var_3    CAL    CAK    CAI    SAJ       59.947   20.000   3
 GNR      var_4    CAK    CAI    CAH    OAM       90.000   20.000   3
 GNR      CONST_2  CAI    CAH    NAG    CAD        0.000    0.000   0
 GNR      var_5    CAK    CAI    SAJ    CAE       60.000   20.000   1
 GNR      var_6    CAI    SAJ    CAE    CAF     -150.000   20.000   1
 GNR      CONST_3  SAJ    CAE    CAD    NAG        0.000    0.000   0
 GNR      CONST_4  CAE    CAD    CAC    CAB        0.000    0.000   0
 GNR      var_7    CAE    CAD    NAG    CAH      -30.000   20.000   1
 GNR      CONST_5  SAJ    CAE    CAF    CAA      180.000    0.000   0
 GNR      CONST_6  CAE    CAF    CAA    CAB        0.000    0.000   0
 GNR      CONST_7  CAF    CAA    CAB    CAC        0.000    0.000   0
 GNR      CONST_8  CAA    CAB    CAC    CAD        0.000    0.000   0
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
 GNR      chir_01  CAI    CAH    SAJ    CAK       positiv
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
 GNR      plan-1    CAH       0.020
 GNR      plan-1    OAM       0.020
 GNR      plan-1    NAG       0.020
 GNR      plan-1    CAI       0.020
 GNR      plan-1    HAG       0.020
 GNR      plan-2    NAG       0.020
 GNR      plan-2    CAH       0.020
 GNR      plan-2    CAD       0.020
 GNR      plan-2    HAG       0.020
 GNR      plan-3    CAD       0.020
 GNR      plan-3    NAG       0.020
 GNR      plan-3    CAC       0.020
 GNR      plan-3    CAE       0.020
 GNR      plan-3    CAB       0.020
 GNR      plan-3    CAA       0.020
 GNR      plan-3    CAF       0.020
 GNR      plan-3    HAC       0.020
 GNR      plan-3    HAB       0.020
 GNR      plan-3    HAA       0.020
 GNR      plan-3    HAF       0.020
 GNR      plan-3    SAJ       0.020
 GNR      plan-3    HAG       0.020
 GNR      plan-4    CAL       0.020
 GNR      plan-4    CAK       0.020
 GNR      plan-4    OAN       0.020
 GNR      plan-4    NAO       0.020
 GNR      plan-4    HAO       0.020
 GNR      plan-5    NAO       0.020
 GNR      plan-5    CAL       0.020
 GNR      plan-5    OAP       0.020
 GNR      plan-5    HAO       0.020
# ------------------------------------------------------
