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
RUR      RUR '"[3,3'-(7,12-diethyl-3,8,13,17-tetra' non-polymer        77  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RUR
#
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
 RUR           O2D    O    OC       -0.500      0.000    0.000    0.000
 RUR           CGD    C    C         0.000      0.730   -0.460    0.906
 RUR           O1D    O    OC       -0.500      0.579   -0.141    2.106
 RUR           CBD    C    CH2       0.000      1.816   -1.414    0.525
 RUR           HBD    H    H         0.000      2.100   -1.258   -0.518
 RUR           HBDA   H    H         0.000      1.473   -2.442    0.658
 RUR           CAD    C    CH2       0.000      2.998   -1.162    1.408
 RUR           HAD    H    H         0.000      2.631   -1.159    2.437
 RUR           HADA   H    H         0.000      3.377   -0.169    1.156
 RUR           C3D    C    CR5       0.000      4.123   -2.191    1.268
 RUR           C2D    C    CR5       0.000      4.186   -3.602    1.865
 RUR           CMD    C    CH3       0.000      3.128   -4.290    2.705
 RUR           HMDB   H    H         0.000      2.815   -5.180    2.223
 RUR           HMDA   H    H         0.000      3.529   -4.528    3.656
 RUR           HMD    H    H         0.000      2.296   -3.645    2.826
 RUR           C4D    C    CR5       0.000      5.375   -2.006    0.573
 RUR           CHA    C    C1        0.000      5.856   -0.913   -0.140
 RUR           HHA    H    H         0.000      5.106   -0.158   -0.306
 RUR           ND     N    NR5       0.000      6.003   -3.186    0.759
 RUR           C1D    C    CR5       0.000      5.454   -4.173    1.493
 RUR           CHD    C    C1        0.000      6.000   -5.423    1.778
 RUR           HHD    H    H         0.000      5.282   -6.115    2.184
 RUR           RU     RU   RU        0.000      8.145   -3.400    0.087
 RUR           NB     N    NR5       0.000     10.217   -3.628   -0.783
 RUR           C4B    C    CR5       0.000     10.963   -4.666   -0.437
 RUR           C3B    C    CR5       0.000     12.188   -4.417   -1.111
 RUR           CAB    C    CH2       0.000     13.362   -5.368   -1.006
 RUR           HAB    H    H         0.000     13.266   -6.003   -1.889
 RUR           H33    H    H         0.000     13.147   -5.956   -0.112
 RUR           CBB    C    CH3       0.000     14.580   -4.896   -0.937
 RUR           H34    H    H         0.000     14.744   -4.343   -1.808
 RUR           HBBA   H    H         0.000     14.627   -4.297   -0.083
 RUR           HBB    H    H         0.000     15.223   -5.716   -0.871
 RUR           C2B    C    CR5       0.000     12.097   -3.276   -1.795
 RUR           CMB    C    CH3       0.000     13.148   -2.633   -2.683
 RUR           HMBB   H    H         0.000     12.786   -2.574   -3.677
 RUR           HMBA   H    H         0.000     13.364   -1.657   -2.329
 RUR           HMB    H    H         0.000     14.033   -3.216   -2.666
 RUR           C1B    C    CR5       0.000     10.783   -2.742   -1.594
 RUR           CHB    C    C1        0.000     10.190   -1.581   -2.063
 RUR           HHB    H    H         0.000     10.656   -1.151   -2.934
 RUR           NC     N    NR5       0.000      8.300   -5.457    1.006
 RUR           C4C    C    CR5       0.000      7.273   -5.969    1.649
 RUR           C3C    C    CR5       0.000      7.843   -7.182    2.144
 RUR           CAC    C    CH2       0.000      7.045   -8.174    2.967
 RUR           HAC    H    H         0.000      7.302   -9.139    2.527
 RUR           H35    H    H         0.000      6.007   -7.931    2.729
 RUR           CBC    C    CH3       0.000      7.194   -8.231    4.266
 RUR           H36    H    H         0.000      8.195   -8.463    4.449
 RUR           HBCA   H    H         0.000      6.938   -7.291    4.644
 RUR           HBC    H    H         0.000      6.552   -8.977    4.614
 RUR           C2C    C    CR5       0.000      9.118   -7.278    1.765
 RUR           CMC    C    CH3       0.000     10.074   -8.422    2.074
 RUR           HMCB   H    H         0.000      9.529   -9.326    2.169
 RUR           HMCA   H    H         0.000     10.779   -8.519    1.288
 RUR           HMC    H    H         0.000     10.586   -8.224    2.981
 RUR           C1C    C    CR5       0.000      9.451   -6.116    0.997
 RUR           CHC    C    C1        0.000     10.618   -5.723    0.384
 RUR           HHC    H    H         0.000     11.444   -6.383    0.588
 RUR           NA     N    NT        0.000      7.990   -1.466   -1.111
 RUR           C1A    C    CR5       0.000      7.083   -0.582   -0.683
 RUR           C4A    C    CR5       0.000      9.093   -0.890   -1.588
 RUR           C3A    C    CR5       0.000      8.835    0.528   -1.489
 RUR           CMA    C    CH3       0.000      9.811    1.598   -1.930
 RUR           HMAB   H    H         0.000      9.371    2.189   -2.692
 RUR           HMAA   H    H         0.000     10.058    2.215   -1.105
 RUR           HMA    H    H         0.000     10.692    1.142   -2.304
 RUR           C2A    C    CR5       0.000      7.624    0.722   -0.968
 RUR           CAA    C    CH2       0.000      6.937    2.058   -0.642
 RUR           HAA    H    H         0.000      7.702    2.829   -0.755
 RUR           HAAA   H    H         0.000      6.634    1.998    0.405
 RUR           CBA    C    CH2       0.000      5.734    2.409   -1.498
 RUR           HBA    H    H         0.000      5.067    3.057   -0.925
 RUR           HBAA   H    H         0.000      5.207    1.490   -1.763
 RUR           CGA    C    C         0.000      6.164    3.110   -2.738
 RUR           O1A    O    OC       -0.500      7.243    3.743   -2.767
 RUR           O2A    O    OC       -0.500      5.458    3.069   -3.769
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
 RUR      O2D    n/a    CGD    START
 RUR      CGD    O2D    CBD    .
 RUR      O1D    CGD    .      .
 RUR      CBD    CGD    CAD    .
 RUR      HBD    CBD    .      .
 RUR      HBDA   CBD    .      .
 RUR      CAD    CBD    C3D    .
 RUR      HAD    CAD    .      .
 RUR      HADA   CAD    .      .
 RUR      C3D    CAD    C4D    .
 RUR      C2D    C3D    CMD    .
 RUR      CMD    C2D    HMD    .
 RUR      HMDB   CMD    .      .
 RUR      HMDA   CMD    .      .
 RUR      HMD    CMD    .      .
 RUR      C4D    C3D    ND     .
 RUR      CHA    C4D    HHA    .
 RUR      HHA    CHA    .      .
 RUR      ND     C4D    RU     .
 RUR      C1D    ND     CHD    .
 RUR      CHD    C1D    HHD    .
 RUR      HHD    CHD    .      .
 RUR      RU     ND     NA     .
 RUR      NB     RU     C1B    .
 RUR      C4B    NB     C3B    .
 RUR      C3B    C4B    C2B    .
 RUR      CAB    C3B    CBB    .
 RUR      HAB    CAB    .      .
 RUR      H33    CAB    .      .
 RUR      CBB    CAB    HBB    .
 RUR      H34    CBB    .      .
 RUR      HBBA   CBB    .      .
 RUR      HBB    CBB    .      .
 RUR      C2B    C3B    CMB    .
 RUR      CMB    C2B    HMB    .
 RUR      HMBB   CMB    .      .
 RUR      HMBA   CMB    .      .
 RUR      HMB    CMB    .      .
 RUR      C1B    NB     CHB    .
 RUR      CHB    C1B    HHB    .
 RUR      HHB    CHB    .      .
 RUR      NC     RU     C1C    .
 RUR      C4C    NC     C3C    .
 RUR      C3C    C4C    C2C    .
 RUR      CAC    C3C    CBC    .
 RUR      HAC    CAC    .      .
 RUR      H35    CAC    .      .
 RUR      CBC    CAC    HBC    .
 RUR      H36    CBC    .      .
 RUR      HBCA   CBC    .      .
 RUR      HBC    CBC    .      .
 RUR      C2C    C3C    CMC    .
 RUR      CMC    C2C    HMC    .
 RUR      HMCB   CMC    .      .
 RUR      HMCA   CMC    .      .
 RUR      HMC    CMC    .      .
 RUR      C1C    NC     CHC    .
 RUR      CHC    C1C    HHC    .
 RUR      HHC    CHC    .      .
 RUR      NA     RU     C4A    .
 RUR      C1A    NA     .      .
 RUR      C4A    NA     C3A    .
 RUR      C3A    C4A    C2A    .
 RUR      CMA    C3A    HMA    .
 RUR      HMAB   CMA    .      .
 RUR      HMAA   CMA    .      .
 RUR      HMA    CMA    .      .
 RUR      C2A    C3A    CAA    .
 RUR      CAA    C2A    CBA    .
 RUR      HAA    CAA    .      .
 RUR      HAAA   CAA    .      .
 RUR      CBA    CAA    CGA    .
 RUR      HBA    CBA    .      .
 RUR      HBAA   CBA    .      .
 RUR      CGA    CBA    O2A    .
 RUR      O1A    CGA    .      .
 RUR      O2A    CGA    .      END
 RUR      CHA    C1A    .    ADD
 RUR      CHB    C4A    .    ADD
 RUR      CHC    C4B    .    ADD
 RUR      CHD    C4C    .    ADD
 RUR      C1A    C2A    .    ADD
 RUR      C1B    C2B    .    ADD
 RUR      C1C    C2C    .    ADD
 RUR      C1D    C2D    .    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
 RUR      CHA    C1A       double      1.483    0.020
 RUR      CHA    C4D       single      1.483    0.020
 RUR      HHA    CHA       single      1.077    0.020
 RUR      CHB    C4A       double      1.483    0.020
 RUR      CHB    C1B       single      1.483    0.020
 RUR      HHB    CHB       single      1.077    0.020
 RUR      CHC    C4B       double      1.483    0.020
 RUR      CHC    C1C       single      1.483    0.020
 RUR      HHC    CHC       single      1.077    0.020
 RUR      CHD    C4C       single      1.483    0.020
 RUR      CHD    C1D       double      1.483    0.020
 RUR      HHD    CHD       single      1.077    0.020
 RUR      C1A    C2A       single      1.490    0.020
 RUR      C1A    NA        single      1.455    0.020
 RUR      C2A    C3A       double      1.490    0.020
 RUR      CAA    C2A       single      1.510    0.020
 RUR      C3A    C4A       single      1.490    0.020
 RUR      CMA    C3A       single      1.506    0.020
 RUR      C4A    NA        single      1.455    0.020
 RUR      HMA    CMA       single      1.059    0.020
 RUR      HMAA   CMA       single      1.059    0.020
 RUR      HMAB   CMA       single      1.059    0.020
 RUR      CBA    CAA       single      1.524    0.020
 RUR      HAA    CAA       single      1.092    0.020
 RUR      HAAA   CAA       single      1.092    0.020
 RUR      CGA    CBA       single      1.510    0.020
 RUR      HBA    CBA       single      1.092    0.020
 RUR      HBAA   CBA       single      1.092    0.020
 RUR      O1A    CGA       deloc       1.250    0.020
 RUR      O2A    CGA       deloc       1.250    0.020
 RUR      C1B    C2B       single      1.490    0.020
 RUR      C1B    NB        double      1.337    0.020
 RUR      C2B    C3B       double      1.490    0.020
 RUR      CMB    C2B       single      1.506    0.020
 RUR      C3B    C4B       single      1.490    0.020
 RUR      CAB    C3B       single      1.510    0.020
 RUR      C4B    NB        single      1.337    0.020
 RUR      HMB    CMB       single      1.059    0.020
 RUR      HMBA   CMB       single      1.059    0.020
 RUR      HMBB   CMB       single      1.059    0.020
 RUR      CBB    CAB       single      1.513    0.020
 RUR      HAB    CAB       single      1.092    0.020
 RUR      HBB    CBB       single      1.059    0.020
 RUR      HBBA   CBB       single      1.059    0.020
 RUR      C1C    C2C       double      1.490    0.020
 RUR      C1C    NC        single      1.337    0.020
 RUR      C2C    C3C       single      1.490    0.020
 RUR      CMC    C2C       single      1.506    0.020
 RUR      C3C    C4C       double      1.490    0.020
 RUR      CAC    C3C       single      1.510    0.020
 RUR      C4C    NC        single      1.337    0.020
 RUR      HMC    CMC       single      1.059    0.020
 RUR      HMCA   CMC       single      1.059    0.020
 RUR      HMCB   CMC       single      1.059    0.020
 RUR      CBC    CAC       single      1.513    0.020
 RUR      HAC    CAC       single      1.092    0.020
 RUR      HBC    CBC       single      1.059    0.020
 RUR      HBCA   CBC       single      1.059    0.020
 RUR      C1D    C2D       single      1.490    0.020
 RUR      C1D    ND        single      1.337    0.020
 RUR      C2D    C3D       double      1.490    0.020
 RUR      CMD    C2D       single      1.506    0.020
 RUR      C4D    C3D       single      1.490    0.020
 RUR      C3D    CAD       single      1.510    0.020
 RUR      ND     C4D       double      1.337    0.020
 RUR      HMD    CMD       single      1.059    0.020
 RUR      HMDA   CMD       single      1.059    0.020
 RUR      HMDB   CMD       single      1.059    0.020
 RUR      CAD    CBD       single      1.524    0.020
 RUR      HAD    CAD       single      1.092    0.020
 RUR      HADA   CAD       single      1.092    0.020
 RUR      CBD    CGD       single      1.510    0.020
 RUR      HBD    CBD       single      1.092    0.020
 RUR      HBDA   CBD       single      1.092    0.020
 RUR      O1D    CGD       deloc       1.250    0.020
 RUR      CGD    O2D       deloc       1.250    0.020
 RUR      RU     ND        single      2.255    0.020
 RUR      NC     RU        single      2.258    0.020
 RUR      NA     RU        single      2.280    0.020
 RUR      NB     RU        single      2.259    0.020
 RUR      H33    CAB       single      1.092    0.020
 RUR      H34    CBB       single      1.059    0.020
 RUR      H35    CAC       single      1.092    0.020
 RUR      H36    CBC       single      1.059    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
 RUR      O2D    CGD    O1D     123.000    3.000
 RUR      O2D    CGD    CBD     118.500    3.000
 RUR      O1D    CGD    CBD     118.500    3.000
 RUR      CGD    CBD    HBD     109.470    3.000
 RUR      CGD    CBD    HBDA    109.470    3.000
 RUR      CGD    CBD    CAD     109.470    3.000
 RUR      HBD    CBD    HBDA    107.900    3.000
 RUR      HBD    CBD    CAD     109.470    3.000
 RUR      HBDA   CBD    CAD     109.470    3.000
 RUR      CBD    CAD    HAD     109.470    3.000
 RUR      CBD    CAD    HADA    109.470    3.000
 RUR      CBD    CAD    C3D     109.470    3.000
 RUR      HAD    CAD    HADA    107.900    3.000
 RUR      HAD    CAD    C3D     109.470    3.000
 RUR      HADA   CAD    C3D     109.470    3.000
 RUR      CAD    C3D    C2D     126.000    3.000
 RUR      CAD    C3D    C4D     126.000    3.000
 RUR      C2D    C3D    C4D     108.000    3.000
 RUR      C3D    C2D    CMD     126.000    3.000
 RUR      C3D    C2D    C1D     108.000    3.000
 RUR      CMD    C2D    C1D     126.000    3.000
 RUR      C2D    CMD    HMDB    109.470    3.000
 RUR      C2D    CMD    HMDA    109.470    3.000
 RUR      C2D    CMD    HMD     109.470    3.000
 RUR      HMDB   CMD    HMDA    109.470    3.000
 RUR      HMDB   CMD    HMD     109.470    3.000
 RUR      HMDA   CMD    HMD     109.470    3.000
 RUR      C3D    C4D    CHA     117.000    3.000
 RUR      C3D    C4D    ND      108.000    3.000
 RUR      CHA    C4D    ND      108.000    3.000
 RUR      C4D    CHA    HHA     120.000    3.000
 RUR      C4D    CHA    C1A     120.000    3.000
 RUR      HHA    CHA    C1A     120.000    3.000
 RUR      C4D    ND     C1D     108.000    3.000
 RUR      C4D    ND     RU      108.000    3.000
 RUR      C1D    ND     RU      108.000    3.000
 RUR      ND     C1D    CHD     108.000    3.000
 RUR      ND     C1D    C2D     108.000    3.000
 RUR      CHD    C1D    C2D     117.000    3.000
 RUR      C1D    CHD    HHD     120.000    3.000
 RUR      C1D    CHD    C4C     120.000    3.000
 RUR      HHD    CHD    C4C     120.000    3.000
 RUR      ND     RU     NB      180.000    3.000
 RUR      ND     RU     NC       90.000    3.000
 RUR      ND     RU     NA       90.000    3.000
 RUR      NB     RU     NC       90.000    3.000
 RUR      NB     RU     NA       90.000    3.000
 RUR      NC     RU     NA      180.000    3.000
 RUR      RU     NB     C4B     108.000    3.000
 RUR      RU     NB     C1B     108.000    3.000
 RUR      C4B    NB     C1B     108.000    3.000
 RUR      NB     C4B    C3B     108.000    3.000
 RUR      NB     C4B    CHC     108.000    3.000
 RUR      C3B    C4B    CHC     117.000    3.000
 RUR      C4B    C3B    CAB     126.000    3.000
 RUR      C4B    C3B    C2B     108.000    3.000
 RUR      CAB    C3B    C2B     126.000    3.000
 RUR      C3B    CAB    HAB     109.470    3.000
 RUR      C3B    CAB    H33     109.470    3.000
 RUR      C3B    CAB    CBB     109.470    3.000
 RUR      HAB    CAB    H33     107.900    3.000
 RUR      HAB    CAB    CBB     109.470    3.000
 RUR      H33    CAB    CBB     109.470    3.000
 RUR      CAB    CBB    H34     109.470    3.000
 RUR      CAB    CBB    HBBA    109.470    3.000
 RUR      CAB    CBB    HBB     109.470    3.000
 RUR      H34    CBB    HBBA    109.470    3.000
 RUR      H34    CBB    HBB     109.470    3.000
 RUR      HBBA   CBB    HBB     109.470    3.000
 RUR      C3B    C2B    CMB     126.000    3.000
 RUR      C3B    C2B    C1B     108.000    3.000
 RUR      CMB    C2B    C1B     126.000    3.000
 RUR      C2B    CMB    HMBB    109.470    3.000
 RUR      C2B    CMB    HMBA    109.470    3.000
 RUR      C2B    CMB    HMB     109.470    3.000
 RUR      HMBB   CMB    HMBA    109.470    3.000
 RUR      HMBB   CMB    HMB     109.470    3.000
 RUR      HMBA   CMB    HMB     109.470    3.000
 RUR      NB     C1B    CHB     108.000    3.000
 RUR      NB     C1B    C2B     108.000    3.000
 RUR      CHB    C1B    C2B     117.000    3.000
 RUR      C1B    CHB    HHB     120.000    3.000
 RUR      C1B    CHB    C4A     120.000    3.000
 RUR      HHB    CHB    C4A     120.000    3.000
 RUR      RU     NC     C4C     108.000    3.000
 RUR      RU     NC     C1C     108.000    3.000
 RUR      C4C    NC     C1C     108.000    3.000
 RUR      NC     C4C    C3C     108.000    3.000
 RUR      NC     C4C    CHD     108.000    3.000
 RUR      C3C    C4C    CHD     117.000    3.000
 RUR      C4C    C3C    CAC     126.000    3.000
 RUR      C4C    C3C    C2C     108.000    3.000
 RUR      CAC    C3C    C2C     126.000    3.000
 RUR      C3C    CAC    HAC     109.470    3.000
 RUR      C3C    CAC    H35     109.470    3.000
 RUR      C3C    CAC    CBC     109.470    3.000
 RUR      HAC    CAC    H35     107.900    3.000
 RUR      HAC    CAC    CBC     109.470    3.000
 RUR      H35    CAC    CBC     109.470    3.000
 RUR      CAC    CBC    H36     109.470    3.000
 RUR      CAC    CBC    HBCA    109.470    3.000
 RUR      CAC    CBC    HBC     109.470    3.000
 RUR      H36    CBC    HBCA    109.470    3.000
 RUR      H36    CBC    HBC     109.470    3.000
 RUR      HBCA   CBC    HBC     109.470    3.000
 RUR      C3C    C2C    CMC     126.000    3.000
 RUR      C3C    C2C    C1C     108.000    3.000
 RUR      CMC    C2C    C1C     126.000    3.000
 RUR      C2C    CMC    HMCB    109.470    3.000
 RUR      C2C    CMC    HMCA    109.470    3.000
 RUR      C2C    CMC    HMC     109.470    3.000
 RUR      HMCB   CMC    HMCA    109.470    3.000
 RUR      HMCB   CMC    HMC     109.470    3.000
 RUR      HMCA   CMC    HMC     109.470    3.000
 RUR      NC     C1C    CHC     108.000    3.000
 RUR      NC     C1C    C2C     108.000    3.000
 RUR      CHC    C1C    C2C     117.000    3.000
 RUR      C1C    CHC    HHC     120.000    3.000
 RUR      C1C    CHC    C4B     120.000    3.000
 RUR      HHC    CHC    C4B     120.000    3.000
 RUR      RU     NA     C1A     109.500    3.000
 RUR      RU     NA     C4A     109.500    3.000
 RUR      C1A    NA     C4A     109.500    3.000
 RUR      NA     C1A    CHA     108.000    3.000
 RUR      NA     C1A    C2A     108.000    3.000
 RUR      CHA    C1A    C2A     117.000    3.000
 RUR      NA     C4A    C3A     108.000    3.000
 RUR      NA     C4A    CHB     108.000    3.000
 RUR      C3A    C4A    CHB     117.000    3.000
 RUR      C4A    C3A    CMA     126.000    3.000
 RUR      C4A    C3A    C2A     108.000    3.000
 RUR      CMA    C3A    C2A     126.000    3.000
 RUR      C3A    CMA    HMAB    109.470    3.000
 RUR      C3A    CMA    HMAA    109.470    3.000
 RUR      C3A    CMA    HMA     109.470    3.000
 RUR      HMAB   CMA    HMAA    109.470    3.000
 RUR      HMAB   CMA    HMA     109.470    3.000
 RUR      HMAA   CMA    HMA     109.470    3.000
 RUR      C3A    C2A    CAA     126.000    3.000
 RUR      C3A    C2A    C1A     108.000    3.000
 RUR      CAA    C2A    C1A     126.000    3.000
 RUR      C2A    CAA    HAA     109.470    3.000
 RUR      C2A    CAA    HAAA    109.470    3.000
 RUR      C2A    CAA    CBA     109.470    3.000
 RUR      HAA    CAA    HAAA    107.900    3.000
 RUR      HAA    CAA    CBA     109.470    3.000
 RUR      HAAA   CAA    CBA     109.470    3.000
 RUR      CAA    CBA    HBA     109.470    3.000
 RUR      CAA    CBA    HBAA    109.470    3.000
 RUR      CAA    CBA    CGA     109.470    3.000
 RUR      HBA    CBA    HBAA    107.900    3.000
 RUR      HBA    CBA    CGA     109.470    3.000
 RUR      HBAA   CBA    CGA     109.470    3.000
 RUR      CBA    CGA    O1A     118.500    3.000
 RUR      CBA    CGA    O2A     118.500    3.000
 RUR      O1A    CGA    O2A     123.000    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
 RUR      var_1    O2D    CGD    CBD    CAD      144.038   20.000   3
 RUR      var_2    CGD    CBD    CAD    C3D      171.946   20.000   3
 RUR      var_3    CBD    CAD    C3D    C4D      103.960   20.000   2
 RUR      CONST_1  CAD    C3D    C2D    CMD        0.000    0.000   0
 RUR      var_4    C3D    C2D    CMD    HMD        0.537   20.000   1
 RUR      CONST_2  CAD    C3D    C4D    ND       180.000    0.000   0
 RUR      var_5    C3D    C4D    CHA    C1A      180.000   20.000   1
 RUR      var_6    C4D    CHA    C1A    NA        30.000   20.000   1
 RUR      CONST_3  C3D    C4D    ND     RU       180.000    0.000   0
 RUR      CONST_4  C4D    ND     C1D    CHD      180.000    0.000   0
 RUR      CONST_5  ND     C1D    C2D    C3D        0.000    0.000   0
 RUR      var_7    ND     C1D    CHD    C4C        0.000   20.000   1
 RUR      var_8    C1D    CHD    C4C    NC         0.000   20.000   1
 RUR      var_9    C1D    ND     RU     NC         0.000   20.000   1
 RUR      var_10   C4B    NB     RU     NC         0.000   20.000   1
 RUR      CONST_6  RU     NB     C4B    C3B      180.000    0.000   0
 RUR      CONST_7  NB     C4B    C3B    C2B        0.000    0.000   0
 RUR      var_11   C4B    C3B    CAB    CBB     -141.734   20.000   2
 RUR      var_12   C3B    CAB    CBB    HBB      179.997   20.000   3
 RUR      CONST_8  C4B    C3B    C2B    CMB      180.000    0.000   0
 RUR      var_13   C3B    C2B    CMB    HMB       -2.242   20.000   1
 RUR      CONST_9  RU     NB     C1B    CHB        0.000    0.000   0
 RUR      CONST_10 NB     C1B    C2B    C3B        0.000    0.000   0
 RUR      var_14   NB     C1B    CHB    C4A       30.000   20.000   1
 RUR      var_15   C1B    CHB    C4A    NA       -30.000   20.000   1
 RUR      var_16   C4C    NC     RU     ND         0.000   20.000   1
 RUR      CONST_11 RU     NC     C4C    C3C      180.000    0.000   0
 RUR      CONST_12 NC     C4C    C3C    C2C        0.000    0.000   0
 RUR      var_17   C4C    C3C    CAC    CBC     -102.316   20.000   2
 RUR      var_18   C3C    CAC    CBC    HBC     -179.990   20.000   3
 RUR      CONST_13 C4C    C3C    C2C    CMC      180.000    0.000   0
 RUR      var_19   C3C    C2C    CMC    HMC      -90.286   20.000   1
 RUR      CONST_14 RU     NC     C1C    CHC        0.000    0.000   0
 RUR      CONST_15 NC     C1C    C2C    C3C        0.000    0.000   0
 RUR      var_20   NC     C1C    CHC    C4B        0.000   20.000   1
 RUR      var_21   C1C    CHC    C4B    NB         0.000   20.000   1
 RUR      var_22   C1A    NA     RU     ND         0.000   20.000   1
 RUR      var_23   RU     NA     C1A    CHA      -30.000   20.000   1
 RUR      CONST_16 NA     C1A    C2A    C3A        0.000    0.000   0
 RUR      CONST_17 RU     NA     C4A    C3A     -150.000    0.000   0
 RUR      CONST_18 NA     C4A    C3A    C2A        0.000    0.000   0
 RUR      var_24   C4A    C3A    CMA    HMA       -0.465   20.000   1
 RUR      CONST_19 C4A    C3A    C2A    CAA      180.000    0.000   0
 RUR      var_25   C3A    C2A    CAA    CBA      111.931   20.000   2
 RUR      var_26   C2A    CAA    CBA    CGA      -86.725   20.000   3
 RUR      var_27   CAA    CBA    CGA    O2A      154.360   20.000   3
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
 RUR      chir_01  NA     C1A    C4A    RU        negativ
 RUR      chir_02  RU     ND     NB     NC        cross2
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
 RUR      plan-1    CHA       0.020
 RUR      plan-1    C1A       0.020
 RUR      plan-1    C4D       0.020
 RUR      plan-1    HHA       0.020
 RUR      plan-2    CHB       0.020
 RUR      plan-2    C4A       0.020
 RUR      plan-2    C1B       0.020
 RUR      plan-2    HHB       0.020
 RUR      plan-3    CHC       0.020
 RUR      plan-3    C4B       0.020
 RUR      plan-3    C1C       0.020
 RUR      plan-3    HHC       0.020
 RUR      plan-4    CHD       0.020
 RUR      plan-4    C4C       0.020
 RUR      plan-4    C1D       0.020
 RUR      plan-4    HHD       0.020
 RUR      plan-5    C1A       0.020
 RUR      plan-5    CHA       0.020
 RUR      plan-5    C2A       0.020
 RUR      plan-5    NA        0.020
 RUR      plan-5    C3A       0.020
 RUR      plan-5    C4A       0.020
 RUR      plan-5    CAA       0.020
 RUR      plan-5    CMA       0.020
 RUR      plan-5    CHB       0.020
 RUR      plan-5    HHA       0.020
 RUR      plan-5    HHB       0.020
 RUR      plan-6    CGA       0.020
 RUR      plan-6    CBA       0.020
 RUR      plan-6    O1A       0.020
 RUR      plan-6    O2A       0.020
 RUR      plan-7    C1B       0.020
 RUR      plan-7    CHB       0.020
 RUR      plan-7    C2B       0.020
 RUR      plan-7    NB        0.020
 RUR      plan-7    C3B       0.020
 RUR      plan-7    C4B       0.020
 RUR      plan-7    CMB       0.020
 RUR      plan-7    CAB       0.020
 RUR      plan-7    CHC       0.020
 RUR      plan-7    RU        0.020
 RUR      plan-7    HHB       0.020
 RUR      plan-7    HHC       0.020
 RUR      plan-8    C1C       0.020
 RUR      plan-8    CHC       0.020
 RUR      plan-8    C2C       0.020
 RUR      plan-8    NC        0.020
 RUR      plan-8    C3C       0.020
 RUR      plan-8    C4C       0.020
 RUR      plan-8    CMC       0.020
 RUR      plan-8    CAC       0.020
 RUR      plan-8    CHD       0.020
 RUR      plan-8    RU        0.020
 RUR      plan-8    HHC       0.020
 RUR      plan-8    HHD       0.020
 RUR      plan-9    C1D       0.020
 RUR      plan-9    CHD       0.020
 RUR      plan-9    C2D       0.020
 RUR      plan-9    ND        0.020
 RUR      plan-9    C3D       0.020
 RUR      plan-9    C4D       0.020
 RUR      plan-9    CMD       0.020
 RUR      plan-9    CAD       0.020
 RUR      plan-9    CHA       0.020
 RUR      plan-9    RU        0.020
 RUR      plan-9    HHD       0.020
 RUR      plan-9    HHA       0.020
 RUR      plan-10   CGD       0.020
 RUR      plan-10   CBD       0.020
 RUR      plan-10   O1D       0.020
 RUR      plan-10   O2D       0.020
# ------------------------------------------------------
