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
RXB      RXB '"(1S)-2-oxo-1-phenyl-2-[(1,3,4-triox' non-polymer        41  27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RXB
#
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
 RXB           OAB    O    O        -0.500      0.000    0.000    0.000
 RXB           CAR    C    C         0.000      0.220    0.085   -1.229
 RXB           CAA    C    CH3       0.000      1.475   -0.515   -1.812
 RXB           HAAB   H    H         0.000      1.768   -1.354   -1.235
 RXB           HAAA   H    H         0.000      1.291   -0.822   -2.809
 RXB           HAA    H    H         0.000      2.251    0.206   -1.803
 RXB           OAQ    O    O2       -0.500     -0.598    0.669   -1.973
 RXB           CBA    C    CH1       0.000     -1.843    1.266   -1.397
 RXB           HBA    H    H         0.000     -1.639    1.569   -0.360
 RXB           CAT    C    CR6       0.000     -2.302    2.476   -2.168
 RXB           CAK    C    CR16      0.000     -2.256    2.474   -3.549
 RXB           HAK    H    H         0.000     -1.887    1.604   -4.078
 RXB           CAH    C    CR16      0.000     -2.682    3.583   -4.258
 RXB           HAH    H    H         0.000     -2.652    3.578   -5.340
 RXB           CAG    C    CR16      0.000     -3.145    4.698   -3.583
 RXB           HAG    H    H         0.000     -3.476    5.567   -4.137
 RXB           CAI    C    CR16      0.000     -3.185    4.702   -2.201
 RXB           HAI    H    H         0.000     -3.547    5.575   -1.673
 RXB           CAL    C    CR16      0.000     -2.763    3.591   -1.494
 RXB           HAL    H    H         0.000     -2.795    3.595   -0.411
 RXB           CAS    C    C         0.000     -2.937    0.231   -1.388
 RXB           OAC    O    O         0.000     -2.771   -0.833   -1.945
 RXB           NAO    N    NH1       0.000     -4.103    0.488   -0.760
 RXB           HNAO   H    H         0.000     -4.269    1.399   -0.357
 RXB           CAU    C    CR6       0.000     -5.075   -0.501   -0.669
 RXB           CAZ    C    CR66      0.000     -5.881   -0.594    0.470
 RXB           CAX    C    CR6       0.000     -5.732    0.336    1.601
 RXB           OAF    O    O         0.000     -4.900    1.219    1.581
 RXB           CAV    C    CR6       0.000     -6.637    0.155    2.779
 RXB           OAD    O    O         0.000     -6.542    0.899    3.733
 RXB           NAP    N    NR16      0.000     -7.553   -0.828    2.787
 RXB           HNAP   H    H         0.000     -8.168   -0.930    3.620
 RXB           CAM    C    CR16      0.000     -5.256   -1.408   -1.711
 RXB           HAM    H    H         0.000     -4.635   -1.343   -2.596
 RXB           CAJ    C    CR16      0.000     -6.223   -2.389   -1.620
 RXB           HAJ    H    H         0.000     -6.353   -3.088   -2.437
 RXB           CAN    C    CR16      0.000     -7.029   -2.492   -0.496
 RXB           HAN    H    H         0.000     -7.783   -3.266   -0.439
 RXB           CAY    C    CR66      0.000     -6.868   -1.601    0.556
 RXB           CAW    C    CR6       0.000     -7.710   -1.685    1.765
 RXB           OAE    O    O         0.000     -8.559   -2.551    1.839
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
 RXB      OAB    n/a    CAR    START
 RXB      CAR    OAB    OAQ    .
 RXB      CAA    CAR    HAA    .
 RXB      HAAB   CAA    .      .
 RXB      HAAA   CAA    .      .
 RXB      HAA    CAA    .      .
 RXB      OAQ    CAR    CBA    .
 RXB      CBA    OAQ    CAS    .
 RXB      HBA    CBA    .      .
 RXB      CAT    CBA    CAK    .
 RXB      CAK    CAT    CAH    .
 RXB      HAK    CAK    .      .
 RXB      CAH    CAK    CAG    .
 RXB      HAH    CAH    .      .
 RXB      CAG    CAH    CAI    .
 RXB      HAG    CAG    .      .
 RXB      CAI    CAG    CAL    .
 RXB      HAI    CAI    .      .
 RXB      CAL    CAI    HAL    .
 RXB      HAL    CAL    .      .
 RXB      CAS    CBA    NAO    .
 RXB      OAC    CAS    .      .
 RXB      NAO    CAS    CAU    .
 RXB      HNAO   NAO    .      .
 RXB      CAU    NAO    CAM    .
 RXB      CAZ    CAU    CAX    .
 RXB      CAX    CAZ    CAV    .
 RXB      OAF    CAX    .      .
 RXB      CAV    CAX    NAP    .
 RXB      OAD    CAV    .      .
 RXB      NAP    CAV    HNAP   .
 RXB      HNAP   NAP    .      .
 RXB      CAM    CAU    CAJ    .
 RXB      HAM    CAM    .      .
 RXB      CAJ    CAM    CAN    .
 RXB      HAJ    CAJ    .      .
 RXB      CAN    CAJ    CAY    .
 RXB      HAN    CAN    .      .
 RXB      CAY    CAN    CAW    .
 RXB      CAW    CAY    OAE    .
 RXB      OAE    CAW    .      END
 RXB      CAW    NAP    .    ADD
 RXB      CAY    CAZ    .    ADD
 RXB      CAT    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
 RXB      OAE    CAW       double      1.250    0.020
 RXB      CAW    NAP       single      1.337    0.020
 RXB      CAW    CAY       single      1.490    0.020
 RXB      NAP    CAV       single      1.337    0.020
 RXB      OAD    CAV       double      1.250    0.020
 RXB      CAV    CAX       single      1.487    0.020
 RXB      CAY    CAZ       double      1.490    0.020
 RXB      CAY    CAN       single      1.390    0.020
 RXB      CAX    CAZ       single      1.490    0.020
 RXB      CAZ    CAU       single      1.490    0.020
 RXB      OAF    CAX       double      1.250    0.020
 RXB      CAN    CAJ       double      1.390    0.020
 RXB      CAJ    CAM       single      1.390    0.020
 RXB      CAM    CAU       double      1.390    0.020
 RXB      CAU    NAO       single      1.350    0.020
 RXB      NAO    CAS       single      1.330    0.020
 RXB      OAC    CAS       double      1.220    0.020
 RXB      CAS    CBA       single      1.500    0.020
 RXB      CBA    OAQ       single      1.426    0.020
 RXB      CAT    CBA       single      1.480    0.020
 RXB      OAQ    CAR       deloc       1.454    0.020
 RXB      CAR    OAB       deloc       1.220    0.020
 RXB      CAA    CAR       single      1.500    0.020
 RXB      CAT    CAL       double      1.390    0.020
 RXB      CAK    CAT       single      1.390    0.020
 RXB      CAL    CAI       single      1.390    0.020
 RXB      CAI    CAG       double      1.390    0.020
 RXB      CAG    CAH       single      1.390    0.020
 RXB      CAH    CAK       double      1.390    0.020
 RXB      HNAP   NAP       single      1.040    0.020
 RXB      HAN    CAN       single      1.083    0.020
 RXB      HAJ    CAJ       single      1.083    0.020
 RXB      HAM    CAM       single      1.083    0.020
 RXB      HNAO   NAO       single      1.010    0.020
 RXB      HBA    CBA       single      1.099    0.020
 RXB      HAA    CAA       single      1.059    0.020
 RXB      HAAA   CAA       single      1.059    0.020
 RXB      HAAB   CAA       single      1.059    0.020
 RXB      HAL    CAL       single      1.083    0.020
 RXB      HAI    CAI       single      1.083    0.020
 RXB      HAG    CAG       single      1.083    0.020
 RXB      HAH    CAH       single      1.083    0.020
 RXB      HAK    CAK       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
 RXB      OAB    CAR    CAA     123.000    3.000
 RXB      OAB    CAR    OAQ     119.000    3.000
 RXB      CAA    CAR    OAQ     120.000    3.000
 RXB      CAR    CAA    HAAB    109.470    3.000
 RXB      CAR    CAA    HAAA    109.470    3.000
 RXB      CAR    CAA    HAA     109.470    3.000
 RXB      HAAB   CAA    HAAA    109.470    3.000
 RXB      HAAB   CAA    HAA     109.470    3.000
 RXB      HAAA   CAA    HAA     109.470    3.000
 RXB      CAR    OAQ    CBA     111.800    3.000
 RXB      OAQ    CBA    HBA     109.470    3.000
 RXB      OAQ    CBA    CAT     109.470    3.000
 RXB      OAQ    CBA    CAS     109.470    3.000
 RXB      HBA    CBA    CAT     109.470    3.000
 RXB      HBA    CBA    CAS     108.810    3.000
 RXB      CAT    CBA    CAS     109.500    3.000
 RXB      CBA    CAT    CAK     120.000    3.000
 RXB      CBA    CAT    CAL     120.000    3.000
 RXB      CAK    CAT    CAL     120.000    3.000
 RXB      CAT    CAK    HAK     120.000    3.000
 RXB      CAT    CAK    CAH     120.000    3.000
 RXB      HAK    CAK    CAH     120.000    3.000
 RXB      CAK    CAH    HAH     120.000    3.000
 RXB      CAK    CAH    CAG     120.000    3.000
 RXB      HAH    CAH    CAG     120.000    3.000
 RXB      CAH    CAG    HAG     120.000    3.000
 RXB      CAH    CAG    CAI     120.000    3.000
 RXB      HAG    CAG    CAI     120.000    3.000
 RXB      CAG    CAI    HAI     120.000    3.000
 RXB      CAG    CAI    CAL     120.000    3.000
 RXB      HAI    CAI    CAL     120.000    3.000
 RXB      CAI    CAL    HAL     120.000    3.000
 RXB      CAI    CAL    CAT     120.000    3.000
 RXB      HAL    CAL    CAT     120.000    3.000
 RXB      CBA    CAS    OAC     120.500    3.000
 RXB      CBA    CAS    NAO     116.500    3.000
 RXB      OAC    CAS    NAO     123.000    3.000
 RXB      CAS    NAO    HNAO    120.000    3.000
 RXB      CAS    NAO    CAU     120.000    3.000
 RXB      HNAO   NAO    CAU     120.000    3.000
 RXB      NAO    CAU    CAZ     120.000    3.000
 RXB      NAO    CAU    CAM     120.000    3.000
 RXB      CAZ    CAU    CAM     120.000    3.000
 RXB      CAU    CAZ    CAX     120.000    3.000
 RXB      CAU    CAZ    CAY     120.000    3.000
 RXB      CAX    CAZ    CAY     120.000    3.000
 RXB      CAZ    CAX    OAF     120.000    3.000
 RXB      CAZ    CAX    CAV     120.000    3.000
 RXB      OAF    CAX    CAV     120.000    3.000
 RXB      CAX    CAV    OAD     120.000    3.000
 RXB      CAX    CAV    NAP     120.000    3.000
 RXB      OAD    CAV    NAP     120.000    3.000
 RXB      CAV    NAP    HNAP    120.000    3.000
 RXB      CAV    NAP    CAW     120.000    3.000
 RXB      HNAP   NAP    CAW     120.000    3.000
 RXB      CAU    CAM    HAM     120.000    3.000
 RXB      CAU    CAM    CAJ     120.000    3.000
 RXB      HAM    CAM    CAJ     120.000    3.000
 RXB      CAM    CAJ    HAJ     120.000    3.000
 RXB      CAM    CAJ    CAN     120.000    3.000
 RXB      HAJ    CAJ    CAN     120.000    3.000
 RXB      CAJ    CAN    HAN     120.000    3.000
 RXB      CAJ    CAN    CAY     120.000    3.000
 RXB      HAN    CAN    CAY     120.000    3.000
 RXB      CAN    CAY    CAW     120.000    3.000
 RXB      CAN    CAY    CAZ     120.000    3.000
 RXB      CAW    CAY    CAZ     120.000    3.000
 RXB      CAY    CAW    OAE     120.000    3.000
 RXB      CAY    CAW    NAP     120.000    3.000
 RXB      OAE    CAW    NAP     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
 RXB      var_1    OAB    CAR    CAA    HAA      -89.989   20.000   1
 RXB      var_2    OAB    CAR    OAQ    CBA       -0.075   20.000   1
 RXB      var_3    CAR    OAQ    CBA    CAS      -88.854   20.000   1
 RXB      var_4    OAQ    CBA    CAT    CAK       41.401   20.000   1
 RXB      CONST_1  CBA    CAT    CAL    CAI      180.000    0.000   0
 RXB      CONST_2  CBA    CAT    CAK    CAH      180.000    0.000   0
 RXB      CONST_3  CAT    CAK    CAH    CAG        0.000    0.000   0
 RXB      CONST_4  CAK    CAH    CAG    CAI        0.000    0.000   0
 RXB      CONST_5  CAH    CAG    CAI    CAL        0.000    0.000   0
 RXB      CONST_6  CAG    CAI    CAL    CAT        0.000    0.000   0
 RXB      var_5    OAQ    CBA    CAS    NAO      171.692   20.000   3
 RXB      CONST_7  CBA    CAS    NAO    CAU      180.000    0.000   0
 RXB      var_6    CAS    NAO    CAU    CAM      -35.058   20.000   1
 RXB      CONST_8  NAO    CAU    CAZ    CAX        0.000    0.000   0
 RXB      CONST_9  CAU    CAZ    CAX    CAV      180.000    0.000   0
 RXB      CONST_10 CAZ    CAX    CAV    NAP        0.000    0.000   0
 RXB      CONST_11 CAX    CAV    NAP    CAW        0.000    0.000   0
 RXB      CONST_12 NAO    CAU    CAM    CAJ      180.000    0.000   0
 RXB      CONST_13 CAU    CAM    CAJ    CAN        0.000    0.000   0
 RXB      CONST_14 CAM    CAJ    CAN    CAY        0.000    0.000   0
 RXB      CONST_15 CAJ    CAN    CAY    CAW      180.000    0.000   0
 RXB      CONST_16 CAN    CAY    CAZ    CAU        0.000    0.000   0
 RXB      CONST_17 CAN    CAY    CAW    OAE        0.000    0.000   0
 RXB      CONST_18 CAY    CAW    NAP    CAV        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
 RXB      chir_01  CBA    CAS    OAQ    CAT       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
 RXB      plan-1    CAW       0.020
 RXB      plan-1    OAE       0.020
 RXB      plan-1    NAP       0.020
 RXB      plan-1    CAY       0.020
 RXB      plan-1    CAV       0.020
 RXB      plan-1    CAX       0.020
 RXB      plan-1    HNAP      0.020
 RXB      plan-1    OAD       0.020
 RXB      plan-1    CAZ       0.020
 RXB      plan-1    CAN       0.020
 RXB      plan-1    CAJ       0.020
 RXB      plan-1    CAM       0.020
 RXB      plan-1    CAU       0.020
 RXB      plan-1    OAF       0.020
 RXB      plan-1    HAN       0.020
 RXB      plan-1    HAJ       0.020
 RXB      plan-1    HAM       0.020
 RXB      plan-1    NAO       0.020
 RXB      plan-1    HNAO      0.020
 RXB      plan-2    NAO       0.020
 RXB      plan-2    CAU       0.020
 RXB      plan-2    CAS       0.020
 RXB      plan-2    HNAO      0.020
 RXB      plan-3    CAS       0.020
 RXB      plan-3    NAO       0.020
 RXB      plan-3    OAC       0.020
 RXB      plan-3    CBA       0.020
 RXB      plan-3    HNAO      0.020
 RXB      plan-4    CAR       0.020
 RXB      plan-4    OAQ       0.020
 RXB      plan-4    OAB       0.020
 RXB      plan-4    CAA       0.020
 RXB      plan-5    CAT       0.020
 RXB      plan-5    CBA       0.020
 RXB      plan-5    CAL       0.020
 RXB      plan-5    CAK       0.020
 RXB      plan-5    CAI       0.020
 RXB      plan-5    CAG       0.020
 RXB      plan-5    CAH       0.020
 RXB      plan-5    HAL       0.020
 RXB      plan-5    HAI       0.020
 RXB      plan-5    HAG       0.020
 RXB      plan-5    HAH       0.020
 RXB      plan-5    HAK       0.020
# ------------------------------------------------------
