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
BPX      BPX '(2R)-4,4-dihydroxy-5-nitro-2-(phenyl' non-polymer        33  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BPX
#
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
 BPX           OAR    O    O        -1.000      0.000    0.000    0.000
 BPX           NAM    N    N         1.000     -1.016    0.030   -0.671
 BPX           OAS    O    O         0.000     -1.187   -0.792   -1.553
 BPX           CAH    C    CH2       0.000     -2.030    1.056   -0.417
 BPX           HAH    H    H         0.000     -1.983    1.815   -1.201
 BPX           HAHA   H    H         0.000     -1.841    1.522    0.552
 BPX           CAG    C    CT        0.000     -3.418    0.411   -0.413
 BPX           OAP    O    OH1       0.000     -3.477   -0.582    0.613
 BPX           HOAP   H    H         0.000     -3.312   -0.169    1.471
 BPX           OAQ    O    OH1       0.000     -3.664   -0.199   -1.681
 BPX           HOAQ   H    H         0.000     -3.623    0.473   -2.375
 BPX           CAA    C    CH2       0.000     -4.478    1.482   -0.148
 BPX           HAA    H    H         0.000     -4.353    2.301   -0.860
 BPX           HAAA   H    H         0.000     -4.362    1.864    0.868
 BPX           CAB    C    CH1       0.000     -5.871    0.872   -0.310
 BPX           HAB    H    H         0.000     -5.944    0.380   -1.290
 BPX           CAC    C    C         0.000     -6.910    1.960   -0.216
 BPX           OAN    O    OC       -0.500     -7.552    2.302   -1.233
 BPX           OAO    O    OC       -0.500     -7.131    2.520    0.881
 BPX           CAF    C    CH2       0.000     -6.108   -0.158    0.796
 BPX           HAF    H    H         0.000     -6.068    0.337    1.769
 BPX           HAFA   H    H         0.000     -5.335   -0.928    0.748
 BPX           CAK    C    CR6       0.000     -7.463   -0.792    0.609
 BPX           CAJ    C    CR16      0.000     -7.592   -1.933   -0.161
 BPX           HAJ    H    H         0.000     -6.721   -2.370   -0.632
 BPX           CAL    C    CR16      0.000     -8.576   -0.235    1.211
 BPX           HAL    H    H         0.000     -8.474    0.657    1.817
 BPX           CAD    C    CR16      0.000     -9.818   -0.816    1.040
 BPX           HAD    H    H         0.000    -10.690   -0.378    1.510
 BPX           CAE    C    CR16      0.000     -9.947   -1.956    0.269
 BPX           HAE    H    H         0.000    -10.921   -2.412    0.136
 BPX           CAI    C    CR16      0.000     -8.834   -2.515   -0.331
 BPX           HAI    H    H         0.000     -8.936   -3.408   -0.935
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
 BPX      OAR    n/a    NAM    START
 BPX      NAM    OAR    CAH    .
 BPX      OAS    NAM    .      .
 BPX      CAH    NAM    CAG    .
 BPX      HAH    CAH    .      .
 BPX      HAHA   CAH    .      .
 BPX      CAG    CAH    CAA    .
 BPX      OAP    CAG    HOAP   .
 BPX      HOAP   OAP    .      .
 BPX      OAQ    CAG    HOAQ   .
 BPX      HOAQ   OAQ    .      .
 BPX      CAA    CAG    CAB    .
 BPX      HAA    CAA    .      .
 BPX      HAAA   CAA    .      .
 BPX      CAB    CAA    CAF    .
 BPX      HAB    CAB    .      .
 BPX      CAC    CAB    OAO    .
 BPX      OAN    CAC    .      .
 BPX      OAO    CAC    .      .
 BPX      CAF    CAB    CAK    .
 BPX      HAF    CAF    .      .
 BPX      HAFA   CAF    .      .
 BPX      CAK    CAF    CAL    .
 BPX      CAJ    CAK    HAJ    .
 BPX      HAJ    CAJ    .      .
 BPX      CAL    CAK    CAD    .
 BPX      HAL    CAL    .      .
 BPX      CAD    CAL    CAE    .
 BPX      HAD    CAD    .      .
 BPX      CAE    CAD    CAI    .
 BPX      HAE    CAE    .      .
 BPX      CAI    CAE    HAI    .
 BPX      HAI    CAI    .      END
 BPX      CAJ    CAI    .    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
 BPX      CAJ    CAI       double      1.390    0.020
 BPX      CAJ    CAK       single      1.390    0.020
 BPX      CAI    CAE       single      1.390    0.020
 BPX      CAE    CAD       double      1.390    0.020
 BPX      CAD    CAL       single      1.390    0.020
 BPX      CAL    CAK       double      1.390    0.020
 BPX      CAK    CAF       single      1.511    0.020
 BPX      CAF    CAB       single      1.524    0.020
 BPX      CAC    CAB       single      1.500    0.020
 BPX      CAB    CAA       single      1.524    0.020
 BPX      OAO    CAC       deloc       1.250    0.020
 BPX      OAN    CAC       deloc       1.250    0.020
 BPX      CAA    CAG       single      1.524    0.020
 BPX      OAP    CAG       single      1.432    0.020
 BPX      OAQ    CAG       single      1.432    0.020
 BPX      CAG    CAH       single      1.524    0.020
 BPX      CAH    NAM       single      1.455    0.020
 BPX      OAS    NAM       double      1.220    0.020
 BPX      NAM    OAR       single      1.400    0.020
 BPX      HAJ    CAJ       single      1.083    0.020
 BPX      HAI    CAI       single      1.083    0.020
 BPX      HAE    CAE       single      1.083    0.020
 BPX      HAD    CAD       single      1.083    0.020
 BPX      HAL    CAL       single      1.083    0.020
 BPX      HAF    CAF       single      1.092    0.020
 BPX      HAFA   CAF       single      1.092    0.020
 BPX      HAB    CAB       single      1.099    0.020
 BPX      HAA    CAA       single      1.092    0.020
 BPX      HAAA   CAA       single      1.092    0.020
 BPX      HOAP   OAP       single      0.967    0.020
 BPX      HOAQ   OAQ       single      0.967    0.020
 BPX      HAH    CAH       single      1.092    0.020
 BPX      HAHA   CAH       single      1.092    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
 BPX      OAR    NAM    OAS     120.000    3.000
 BPX      OAR    NAM    CAH     120.000    3.000
 BPX      OAS    NAM    CAH     120.000    3.000
 BPX      NAM    CAH    HAH     109.470    3.000
 BPX      NAM    CAH    HAHA    109.470    3.000
 BPX      NAM    CAH    CAG     109.500    3.000
 BPX      HAH    CAH    HAHA    107.900    3.000
 BPX      HAH    CAH    CAG     109.470    3.000
 BPX      HAHA   CAH    CAG     109.470    3.000
 BPX      CAH    CAG    OAP     109.470    3.000
 BPX      CAH    CAG    OAQ     109.470    3.000
 BPX      CAH    CAG    CAA     111.000    3.000
 BPX      OAP    CAG    OAQ     109.470    3.000
 BPX      OAP    CAG    CAA     109.470    3.000
 BPX      OAQ    CAG    CAA     109.470    3.000
 BPX      CAG    OAP    HOAP    109.470    3.000
 BPX      CAG    OAQ    HOAQ    109.470    3.000
 BPX      CAG    CAA    HAA     109.470    3.000
 BPX      CAG    CAA    HAAA    109.470    3.000
 BPX      CAG    CAA    CAB     111.000    3.000
 BPX      HAA    CAA    HAAA    107.900    3.000
 BPX      HAA    CAA    CAB     109.470    3.000
 BPX      HAAA   CAA    CAB     109.470    3.000
 BPX      CAA    CAB    HAB     108.340    3.000
 BPX      CAA    CAB    CAC     109.470    3.000
 BPX      CAA    CAB    CAF     109.470    3.000
 BPX      HAB    CAB    CAC     108.810    3.000
 BPX      HAB    CAB    CAF     108.340    3.000
 BPX      CAC    CAB    CAF     109.470    3.000
 BPX      CAB    CAC    OAN     118.500    3.000
 BPX      CAB    CAC    OAO     118.500    3.000
 BPX      OAN    CAC    OAO     123.000    3.000
 BPX      CAB    CAF    HAF     109.470    3.000
 BPX      CAB    CAF    HAFA    109.470    3.000
 BPX      CAB    CAF    CAK     109.470    3.000
 BPX      HAF    CAF    HAFA    107.900    3.000
 BPX      HAF    CAF    CAK     109.470    3.000
 BPX      HAFA   CAF    CAK     109.470    3.000
 BPX      CAF    CAK    CAJ     120.000    3.000
 BPX      CAF    CAK    CAL     120.000    3.000
 BPX      CAJ    CAK    CAL     120.000    3.000
 BPX      CAK    CAJ    HAJ     120.000    3.000
 BPX      CAK    CAJ    CAI     120.000    3.000
 BPX      HAJ    CAJ    CAI     120.000    3.000
 BPX      CAK    CAL    HAL     120.000    3.000
 BPX      CAK    CAL    CAD     120.000    3.000
 BPX      HAL    CAL    CAD     120.000    3.000
 BPX      CAL    CAD    HAD     120.000    3.000
 BPX      CAL    CAD    CAE     120.000    3.000
 BPX      HAD    CAD    CAE     120.000    3.000
 BPX      CAD    CAE    HAE     120.000    3.000
 BPX      CAD    CAE    CAI     120.000    3.000
 BPX      HAE    CAE    CAI     120.000    3.000
 BPX      CAE    CAI    HAI     120.000    3.000
 BPX      CAE    CAI    CAJ     120.000    3.000
 BPX      HAI    CAI    CAJ     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
 BPX      var_1    OAR    NAM    CAH    CAG     -135.047   20.000   1
 BPX      var_2    NAM    CAH    CAG    CAA      179.995   20.000   1
 BPX      var_3    CAH    CAG    OAP    HOAP      60.042   20.000   1
 BPX      var_4    CAH    CAG    OAQ    HOAQ     -59.968   20.000   1
 BPX      var_5    CAH    CAG    CAA    CAB      173.253   20.000   1
 BPX      var_6    CAG    CAA    CAB    CAF       66.829   20.000   3
 BPX      var_7    CAA    CAB    CAC    OAO      -70.158   20.000   3
 BPX      var_8    CAA    CAB    CAF    CAK     -178.139   20.000   3
 BPX      var_9    CAB    CAF    CAK    CAL      -90.128   20.000   2
 BPX      CONST_1  CAF    CAK    CAJ    CAI      180.000    0.000   0
 BPX      CONST_2  CAK    CAJ    CAI    CAE        0.000    0.000   0
 BPX      CONST_3  CAF    CAK    CAL    CAD      180.000    0.000   0
 BPX      CONST_4  CAK    CAL    CAD    CAE        0.000    0.000   0
 BPX      CONST_5  CAL    CAD    CAE    CAI        0.000    0.000   0
 BPX      CONST_6  CAD    CAE    CAI    CAJ        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
 BPX      chir_01  CAB    CAF    CAC    CAA       negativ
 BPX      chir_02  CAG    CAA    OAP    OAQ       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
 BPX      plan-1    CAJ       0.020
 BPX      plan-1    CAI       0.020
 BPX      plan-1    CAK       0.020
 BPX      plan-1    HAJ       0.020
 BPX      plan-1    CAE       0.020
 BPX      plan-1    CAD       0.020
 BPX      plan-1    CAL       0.020
 BPX      plan-1    HAI       0.020
 BPX      plan-1    HAE       0.020
 BPX      plan-1    HAD       0.020
 BPX      plan-1    HAL       0.020
 BPX      plan-1    CAF       0.020
 BPX      plan-2    CAC       0.020
 BPX      plan-2    CAB       0.020
 BPX      plan-2    OAO       0.020
 BPX      plan-2    OAN       0.020
 BPX      plan-3    NAM       0.020
 BPX      plan-3    CAH       0.020
 BPX      plan-3    OAS       0.020
 BPX      plan-3    OAR       0.020
# ------------------------------------------------------
