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
URG      URG '"N-acetyl-D-alanyl-N~5~-[N-(methylca' non-polymer        82  44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_URG
#
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
 URG           OAG    O    OC       -0.500      0.000    0.000    0.000
 URG           CBF    C    C         0.000     -1.101    0.542   -0.243
 URG           OAM    O    OC       -0.500     -2.098    0.279    0.465
 URG           CAW    C    CH2       0.000     -1.227    1.512   -1.390
 URG           HAW    H    H         0.000     -0.967    1.007   -2.323
 URG           HAWA   H    H         0.000     -0.547    2.352   -1.231
 URG           CBO    C    CH1       0.000     -2.666    2.025   -1.469
 URG           HBO    H    H         0.000     -2.955    2.454   -0.499
 URG           CBH    C    C         0.000     -2.764    3.085   -2.535
 URG           OAH    O    OC       -0.500     -3.533    2.924   -3.509
 URG           OAN    O    OC       -0.500     -2.076    4.126   -2.447
 URG           NBD    N    NH1       0.000     -3.563    0.915   -1.799
 URG           HNBD   H    H         0.000     -3.209    0.108   -2.292
 URG           CBK    C    C         0.000     -4.862    0.970   -1.444
 URG           OAK    O    O         0.000     -5.288    1.938   -0.850
 URG           CBQ    C    CH1       0.000     -5.785   -0.172   -1.784
 URG           HBQ    H    H         0.000     -5.419   -1.093   -1.310
 URG           CAX    C    CH2       0.000     -5.825   -0.361   -3.301
 URG           HAX    H    H         0.000     -4.808   -0.494   -3.677
 URG           HAXA   H    H         0.000     -6.271    0.521   -3.765
 URG           CBM    C    CR6       0.000     -6.649   -1.578   -3.634
 URG           CAS    C    CR16      0.000     -6.044   -2.816   -3.734
 URG           HAS    H    H         0.000     -4.977   -2.912   -3.576
 URG           CAQ    C    CR16      0.000     -6.801   -3.933   -4.036
 URG           HAQ    H    H         0.000     -6.328   -4.905   -4.107
 URG           CAO    C    CR16      0.000     -8.162   -3.810   -4.246
 URG           HAO    H    H         0.000     -8.755   -4.684   -4.485
 URG           CAP    C    CR16      0.000     -8.766   -2.569   -4.152
 URG           HAP    H    H         0.000     -9.832   -2.472   -4.318
 URG           CAR    C    CR16      0.000     -8.010   -1.453   -3.846
 URG           HAR    H    H         0.000     -8.483   -0.482   -3.773
 URG           NBR    N    N         0.000     -7.133    0.128   -1.293
 URG           CAD    C    CH3       0.000     -7.843    1.313   -1.779
 URG           HADB   H    H         0.000     -7.534    1.532   -2.769
 URG           HADA   H    H         0.000     -8.887    1.131   -1.768
 URG           HAD    H    H         0.000     -7.624    2.139   -1.152
 URG           CBL    C    C         0.000     -7.720   -0.689   -0.395
 URG           OAL    O    O         0.000     -7.132   -1.670    0.007
 URG           CBP    C    CH1       0.000     -9.106   -0.381    0.110
 URG           HBP    H    H         0.000     -9.725   -0.017   -0.722
 URG           NBC    N    NH1       0.000     -9.703   -1.597    0.668
 URG           HNBC   H    H         0.000    -10.558   -1.965    0.277
 URG           C      C    C         0.000     -9.111   -2.223    1.704
 URG           CA     C    CH1       0.000     -9.725   -3.473    2.279
 URG           HA     H    H         0.000    -10.736   -3.249    2.647
 URG           N      N    NH1       0.000     -8.898   -3.959    3.388
 URG           HN     H    H         0.000     -7.916   -3.727    3.424
 URG           CBE    C    C         0.000     -9.449   -4.714    4.358
 URG           OAF    O    O         0.000    -10.628   -4.994    4.314
 URG           CAB    C    CH3       0.000     -8.599   -5.214    5.498
 URG           HABB   H    H         0.000     -9.195   -5.787    6.160
 URG           HABA   H    H         0.000     -7.815   -5.817    5.118
 URG           HAB    H    H         0.000     -8.186   -4.389    6.020
 URG           CB     C    CH3       0.000     -9.804   -4.549    1.194
 URG           HBB    H    H         0.000    -10.402   -4.200    0.392
 URG           HBA    H    H         0.000     -8.830   -4.766    0.838
 URG           HB     H    H         0.000    -10.236   -5.429    1.597
 URG           O      O    O         0.000     -8.084   -1.781    2.174
 URG           CAV    C    CH2       0.000     -9.027    0.693    1.195
 URG           HAV    H    H         0.000     -8.500    1.567    0.804
 URG           HAVA   H    H         0.000     -8.485    0.300    2.057
 URG           CAT    C    CH2       0.000    -10.440    1.096    1.619
 URG           HAT    H    H         0.000    -10.965    0.221    2.009
 URG           HATA   H    H         0.000    -10.981    1.488    0.755
 URG           CAU    C    CH2       0.000    -10.362    2.170    2.705
 URG           HAU    H    H         0.000     -9.835    3.044    2.313
 URG           HAUA   H    H         0.000     -9.820    1.777    3.567
 URG           NAZ    N    NH1       0.000    -11.716    2.555    3.110
 URG           HNAZ   H    H         0.000    -12.516    2.117    2.678
 URG           CBG    C    C         0.000    -11.897    3.513    4.080
 URG           NAE    N    N         0.000    -10.865    4.077    4.638
 URG           HNAE   H    H         0.000     -9.971    3.833    4.380
 URG           NBA    N    NH1       0.000    -13.173    3.875    4.463
 URG           HNBA   H    H         0.000    -13.974    3.437    4.030
 URG           CBI    C    C         0.000    -13.350    4.813    5.414
 URG           OAI    O    O         0.000    -12.386    5.341    5.935
 URG           NAY    N    NH1       0.000    -14.596    5.168    5.787
 URG           HNAY   H    H         0.000    -15.396    4.729    5.354
 URG           CAA    C    CH3       0.000    -14.789    6.188    6.821
 URG           HAAB   H    H         0.000    -15.826    6.338    6.984
 URG           HAAA   H    H         0.000    -14.335    5.872    7.725
 URG           HAA    H    H         0.000    -14.349    7.101    6.508
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
 URG      OAG    n/a    CBF    START
 URG      CBF    OAG    CAW    .
 URG      OAM    CBF    .      .
 URG      CAW    CBF    CBO    .
 URG      HAW    CAW    .      .
 URG      HAWA   CAW    .      .
 URG      CBO    CAW    NBD    .
 URG      HBO    CBO    .      .
 URG      CBH    CBO    OAN    .
 URG      OAH    CBH    .      .
 URG      OAN    CBH    .      .
 URG      NBD    CBO    CBK    .
 URG      HNBD   NBD    .      .
 URG      CBK    NBD    CBQ    .
 URG      OAK    CBK    .      .
 URG      CBQ    CBK    NBR    .
 URG      HBQ    CBQ    .      .
 URG      CAX    CBQ    CBM    .
 URG      HAX    CAX    .      .
 URG      HAXA   CAX    .      .
 URG      CBM    CAX    CAS    .
 URG      CAS    CBM    CAQ    .
 URG      HAS    CAS    .      .
 URG      CAQ    CAS    CAO    .
 URG      HAQ    CAQ    .      .
 URG      CAO    CAQ    CAP    .
 URG      HAO    CAO    .      .
 URG      CAP    CAO    CAR    .
 URG      HAP    CAP    .      .
 URG      CAR    CAP    HAR    .
 URG      HAR    CAR    .      .
 URG      NBR    CBQ    CBL    .
 URG      CAD    NBR    HAD    .
 URG      HADB   CAD    .      .
 URG      HADA   CAD    .      .
 URG      HAD    CAD    .      .
 URG      CBL    NBR    CBP    .
 URG      OAL    CBL    .      .
 URG      CBP    CBL    CAV    .
 URG      HBP    CBP    .      .
 URG      NBC    CBP    C      .
 URG      HNBC   NBC    .      .
 URG      C      NBC    O      .
 URG      CA     C      CB     .
 URG      HA     CA     .      .
 URG      N      CA     CBE    .
 URG      HN     N      .      .
 URG      CBE    N      CAB    .
 URG      OAF    CBE    .      .
 URG      CAB    CBE    HAB    .
 URG      HABB   CAB    .      .
 URG      HABA   CAB    .      .
 URG      HAB    CAB    .      .
 URG      CB     CA     HB     .
 URG      HBB    CB     .      .
 URG      HBA    CB     .      .
 URG      HB     CB     .      .
 URG      O      C      .      .
 URG      CAV    CBP    CAT    .
 URG      HAV    CAV    .      .
 URG      HAVA   CAV    .      .
 URG      CAT    CAV    CAU    .
 URG      HAT    CAT    .      .
 URG      HATA   CAT    .      .
 URG      CAU    CAT    NAZ    .
 URG      HAU    CAU    .      .
 URG      HAUA   CAU    .      .
 URG      NAZ    CAU    CBG    .
 URG      HNAZ   NAZ    .      .
 URG      CBG    NAZ    NBA    .
 URG      NAE    CBG    HNAE   .
 URG      HNAE   NAE    .      .
 URG      NBA    CBG    CBI    .
 URG      HNBA   NBA    .      .
 URG      CBI    NBA    NAY    .
 URG      OAI    CBI    .      .
 URG      NAY    CBI    CAA    .
 URG      HNAY   NAY    .      .
 URG      CAA    NAY    HAA    .
 URG      HAAB   CAA    .      .
 URG      HAAA   CAA    .      .
 URG      HAA    CAA    .      END
 URG      CBM    CAR    .    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
 URG      CAA    NAY       single      1.450    0.020
 URG      NAY    CBI       single      1.330    0.020
 URG      OAI    CBI       double      1.220    0.020
 URG      CBI    NBA       single      1.330    0.020
 URG      NBA    CBG       single      1.330    0.020
 URG      NAE    CBG       double      1.260    0.020
 URG      CBG    NAZ       single      1.330    0.020
 URG      NAZ    CAU       single      1.450    0.020
 URG      CAU    CAT       single      1.524    0.020
 URG      CAT    CAV       single      1.524    0.020
 URG      CAV    CBP       single      1.524    0.020
 URG      NBC    CBP       single      1.450    0.020
 URG      CBP    CBL       single      1.500    0.020
 URG      C      NBC       single      1.330    0.020
 URG      O      C         double      1.220    0.020
 URG      CA     C         single      1.500    0.020
 URG      CB     CA        single      1.524    0.020
 URG      N      CA        single      1.450    0.020
 URG      CBE    N         single      1.330    0.020
 URG      CAB    CBE       single      1.500    0.020
 URG      OAF    CBE       double      1.220    0.020
 URG      OAL    CBL       double      1.220    0.020
 URG      CBL    NBR       single      1.330    0.020
 URG      CAD    NBR       single      1.455    0.020
 URG      NBR    CBQ       single      1.455    0.020
 URG      CBQ    CBK       single      1.500    0.020
 URG      CAX    CBQ       single      1.524    0.020
 URG      OAK    CBK       double      1.220    0.020
 URG      CBK    NBD       single      1.330    0.020
 URG      NBD    CBO       single      1.450    0.020
 URG      CBH    CBO       single      1.500    0.020
 URG      CBO    CAW       single      1.524    0.020
 URG      OAN    CBH       deloc       1.250    0.020
 URG      OAH    CBH       deloc       1.250    0.020
 URG      CAW    CBF       single      1.510    0.020
 URG      OAM    CBF       deloc       1.250    0.020
 URG      CBF    OAG       deloc       1.250    0.020
 URG      CBM    CAX       single      1.511    0.020
 URG      CBM    CAR       double      1.390    0.020
 URG      CAS    CBM       single      1.390    0.020
 URG      CAR    CAP       single      1.390    0.020
 URG      CAP    CAO       double      1.390    0.020
 URG      CAO    CAQ       single      1.390    0.020
 URG      CAQ    CAS       double      1.390    0.020
 URG      HAA    CAA       single      1.059    0.020
 URG      HAAA   CAA       single      1.059    0.020
 URG      HAAB   CAA       single      1.059    0.020
 URG      HNAY   NAY       single      1.010    0.020
 URG      HNBA   NBA       single      1.010    0.020
 URG      HNAE   NAE       single      0.954    0.020
 URG      HNAZ   NAZ       single      1.010    0.020
 URG      HAU    CAU       single      1.092    0.020
 URG      HAUA   CAU       single      1.092    0.020
 URG      HAT    CAT       single      1.092    0.020
 URG      HATA   CAT       single      1.092    0.020
 URG      HAV    CAV       single      1.092    0.020
 URG      HAVA   CAV       single      1.092    0.020
 URG      HBP    CBP       single      1.099    0.020
 URG      HNBC   NBC       single      1.010    0.020
 URG      HA     CA        single      1.099    0.020
 URG      HB     CB        single      1.059    0.020
 URG      HBA    CB        single      1.059    0.020
 URG      HBB    CB        single      1.059    0.020
 URG      HN     N         single      1.010    0.020
 URG      HAB    CAB       single      1.059    0.020
 URG      HABA   CAB       single      1.059    0.020
 URG      HABB   CAB       single      1.059    0.020
 URG      HAD    CAD       single      1.059    0.020
 URG      HADA   CAD       single      1.059    0.020
 URG      HADB   CAD       single      1.059    0.020
 URG      HBQ    CBQ       single      1.099    0.020
 URG      HNBD   NBD       single      1.010    0.020
 URG      HBO    CBO       single      1.099    0.020
 URG      HAW    CAW       single      1.092    0.020
 URG      HAWA   CAW       single      1.092    0.020
 URG      HAX    CAX       single      1.092    0.020
 URG      HAXA   CAX       single      1.092    0.020
 URG      HAR    CAR       single      1.083    0.020
 URG      HAP    CAP       single      1.083    0.020
 URG      HAO    CAO       single      1.083    0.020
 URG      HAQ    CAQ       single      1.083    0.020
 URG      HAS    CAS       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
 URG      OAG    CBF    OAM     123.000    3.000
 URG      OAG    CBF    CAW     118.500    3.000
 URG      OAM    CBF    CAW     118.500    3.000
 URG      CBF    CAW    HAW     109.470    3.000
 URG      CBF    CAW    HAWA    109.470    3.000
 URG      CBF    CAW    CBO     109.470    3.000
 URG      HAW    CAW    HAWA    107.900    3.000
 URG      HAW    CAW    CBO     109.470    3.000
 URG      HAWA   CAW    CBO     109.470    3.000
 URG      CAW    CBO    HBO     108.340    3.000
 URG      CAW    CBO    CBH     109.470    3.000
 URG      CAW    CBO    NBD     110.000    3.000
 URG      HBO    CBO    CBH     108.810    3.000
 URG      HBO    CBO    NBD     108.550    3.000
 URG      CBH    CBO    NBD     111.600    3.000
 URG      CBO    CBH    OAH     118.500    3.000
 URG      CBO    CBH    OAN     118.500    3.000
 URG      OAH    CBH    OAN     123.000    3.000
 URG      CBO    NBD    HNBD    118.500    3.000
 URG      CBO    NBD    CBK     121.500    3.000
 URG      HNBD   NBD    CBK     120.000    3.000
 URG      NBD    CBK    OAK     123.000    3.000
 URG      NBD    CBK    CBQ     116.500    3.000
 URG      OAK    CBK    CBQ     120.500    3.000
 URG      CBK    CBQ    HBQ     108.810    3.000
 URG      CBK    CBQ    CAX     109.470    3.000
 URG      CBK    CBQ    NBR     111.600    3.000
 URG      HBQ    CBQ    CAX     108.340    3.000
 URG      HBQ    CBQ    NBR     109.470    3.000
 URG      CAX    CBQ    NBR     105.000    3.000
 URG      CBQ    CAX    HAX     109.470    3.000
 URG      CBQ    CAX    HAXA    109.470    3.000
 URG      CBQ    CAX    CBM     109.470    3.000
 URG      HAX    CAX    HAXA    107.900    3.000
 URG      HAX    CAX    CBM     109.470    3.000
 URG      HAXA   CAX    CBM     109.470    3.000
 URG      CAX    CBM    CAS     120.000    3.000
 URG      CAX    CBM    CAR     120.000    3.000
 URG      CAS    CBM    CAR     120.000    3.000
 URG      CBM    CAS    HAS     120.000    3.000
 URG      CBM    CAS    CAQ     120.000    3.000
 URG      HAS    CAS    CAQ     120.000    3.000
 URG      CAS    CAQ    HAQ     120.000    3.000
 URG      CAS    CAQ    CAO     120.000    3.000
 URG      HAQ    CAQ    CAO     120.000    3.000
 URG      CAQ    CAO    HAO     120.000    3.000
 URG      CAQ    CAO    CAP     120.000    3.000
 URG      HAO    CAO    CAP     120.000    3.000
 URG      CAO    CAP    HAP     120.000    3.000
 URG      CAO    CAP    CAR     120.000    3.000
 URG      HAP    CAP    CAR     120.000    3.000
 URG      CAP    CAR    HAR     120.000    3.000
 URG      CAP    CAR    CBM     120.000    3.000
 URG      HAR    CAR    CBM     120.000    3.000
 URG      CBQ    NBR    CAD     120.000    3.000
 URG      CBQ    NBR    CBL     121.000    3.000
 URG      CAD    NBR    CBL     127.000    3.000
 URG      NBR    CAD    HADB    109.470    3.000
 URG      NBR    CAD    HADA    109.470    3.000
 URG      NBR    CAD    HAD     109.470    3.000
 URG      HADB   CAD    HADA    109.470    3.000
 URG      HADB   CAD    HAD     109.470    3.000
 URG      HADA   CAD    HAD     109.470    3.000
 URG      NBR    CBL    OAL     123.000    3.000
 URG      NBR    CBL    CBP     116.500    3.000
 URG      OAL    CBL    CBP     120.500    3.000
 URG      CBL    CBP    HBP     108.810    3.000
 URG      CBL    CBP    NBC     111.600    3.000
 URG      CBL    CBP    CAV     109.470    3.000
 URG      HBP    CBP    NBC     108.550    3.000
 URG      HBP    CBP    CAV     108.340    3.000
 URG      NBC    CBP    CAV     110.000    3.000
 URG      CBP    NBC    HNBC    118.500    3.000
 URG      CBP    NBC    C       121.500    3.000
 URG      HNBC   NBC    C       120.000    3.000
 URG      NBC    C      CA      116.500    3.000
 URG      NBC    C      O       123.000    3.000
 URG      CA     C      O       120.500    3.000
 URG      C      CA     HA      108.810    3.000
 URG      C      CA     N       111.600    3.000
 URG      C      CA     CB      109.470    3.000
 URG      HA     CA     N       108.550    3.000
 URG      HA     CA     CB      108.340    3.000
 URG      N      CA     CB      110.000    3.000
 URG      CA     N      HN      118.500    3.000
 URG      CA     N      CBE     121.500    3.000
 URG      HN     N      CBE     120.000    3.000
 URG      N      CBE    OAF     123.000    3.000
 URG      N      CBE    CAB     116.500    3.000
 URG      OAF    CBE    CAB     123.000    3.000
 URG      CBE    CAB    HABB    109.470    3.000
 URG      CBE    CAB    HABA    109.470    3.000
 URG      CBE    CAB    HAB     109.470    3.000
 URG      HABB   CAB    HABA    109.470    3.000
 URG      HABB   CAB    HAB     109.470    3.000
 URG      HABA   CAB    HAB     109.470    3.000
 URG      CA     CB     HBB     109.470    3.000
 URG      CA     CB     HBA     109.470    3.000
 URG      CA     CB     HB      109.470    3.000
 URG      HBB    CB     HBA     109.470    3.000
 URG      HBB    CB     HB      109.470    3.000
 URG      HBA    CB     HB      109.470    3.000
 URG      CBP    CAV    HAV     109.470    3.000
 URG      CBP    CAV    HAVA    109.470    3.000
 URG      CBP    CAV    CAT     111.000    3.000
 URG      HAV    CAV    HAVA    107.900    3.000
 URG      HAV    CAV    CAT     109.470    3.000
 URG      HAVA   CAV    CAT     109.470    3.000
 URG      CAV    CAT    HAT     109.470    3.000
 URG      CAV    CAT    HATA    109.470    3.000
 URG      CAV    CAT    CAU     111.000    3.000
 URG      HAT    CAT    HATA    107.900    3.000
 URG      HAT    CAT    CAU     109.470    3.000
 URG      HATA   CAT    CAU     109.470    3.000
 URG      CAT    CAU    HAU     109.470    3.000
 URG      CAT    CAU    HAUA    109.470    3.000
 URG      CAT    CAU    NAZ     112.000    3.000
 URG      HAU    CAU    HAUA    107.900    3.000
 URG      HAU    CAU    NAZ     109.470    3.000
 URG      HAUA   CAU    NAZ     109.470    3.000
 URG      CAU    NAZ    HNAZ    118.500    3.000
 URG      CAU    NAZ    CBG     121.500    3.000
 URG      HNAZ   NAZ    CBG     120.000    3.000
 URG      NAZ    CBG    NAE     120.000    3.000
 URG      NAZ    CBG    NBA     120.000    3.000
 URG      NAE    CBG    NBA     120.000    3.000
 URG      CBG    NAE    HNAE    120.000    3.000
 URG      CBG    NBA    HNBA    120.000    3.000
 URG      CBG    NBA    CBI     120.000    3.000
 URG      HNBA   NBA    CBI     120.000    3.000
 URG      NBA    CBI    OAI     123.000    3.000
 URG      NBA    CBI    NAY     120.000    3.000
 URG      OAI    CBI    NAY     123.000    3.000
 URG      CBI    NAY    HNAY    120.000    3.000
 URG      CBI    NAY    CAA     121.500    3.000
 URG      HNAY   NAY    CAA     118.500    3.000
 URG      NAY    CAA    HAAB    109.470    3.000
 URG      NAY    CAA    HAAA    109.470    3.000
 URG      NAY    CAA    HAA     109.470    3.000
 URG      HAAB   CAA    HAAA    109.470    3.000
 URG      HAAB   CAA    HAA     109.470    3.000
 URG      HAAA   CAA    HAA     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
 URG      var_1    OAG    CBF    CAW    CBO      179.977   20.000   3
 URG      var_2    CBF    CAW    CBO    NBD      -64.943   20.000   3
 URG      var_3    CAW    CBO    CBH    OAN      -59.961   20.000   3
 URG      var_4    CAW    CBO    NBD    CBK      154.988   20.000   3
 URG      CONST_1  CBO    NBD    CBK    CBQ      180.000    0.000   0
 URG      var_5    NBD    CBK    CBQ    NBR      179.988   20.000   3
 URG      var_6    CBK    CBQ    CAX    CBM      174.991   20.000   3
 URG      var_7    CBQ    CAX    CBM    CAS      -90.289   20.000   2
 URG      CONST_2  CAX    CBM    CAR    CAP      180.000    0.000   0
 URG      CONST_3  CAX    CBM    CAS    CAQ      180.000    0.000   0
 URG      CONST_4  CBM    CAS    CAQ    CAO        0.000    0.000   0
 URG      CONST_5  CAS    CAQ    CAO    CAP        0.000    0.000   0
 URG      CONST_6  CAQ    CAO    CAP    CAR        0.000    0.000   0
 URG      CONST_7  CAO    CAP    CAR    CBM        0.000    0.000   0
 URG      var_8    CBK    CBQ    NBR    CBL     -120.012   20.000   3
 URG      var_9    CBQ    NBR    CAD    HAD      -89.989   20.000   1
 URG      CONST_8  CBQ    NBR    CBL    CBP      180.000    0.000   0
 URG      var_10   NBR    CBL    CBP    CAV      -79.996   20.000   3
 URG      var_11   CBL    CBP    NBC    C         60.017   20.000   3
 URG      CONST_9  CBP    NBC    C      O          0.000    0.000   0
 URG      var_12   NBC    C      CA     CB        60.011   20.000   3
 URG      var_13   C      CA     N      CBE      154.955   20.000   3
 URG      CONST_10 CA     N      CBE    CAB      180.000    0.000   0
 URG      var_14   N      CBE    CAB    HAB       60.047   20.000   1
 URG      var_15   C      CA     CB     HB       179.980   20.000   3
 URG      var_16   CBL    CBP    CAV    CAT      174.992   20.000   3
 URG      var_17   CBP    CAV    CAT    CAU      180.000   20.000   3
 URG      var_18   CAV    CAT    CAU    NAZ     -179.997   20.000   3
 URG      var_19   CAT    CAU    NAZ    CBG     -179.973   20.000   3
 URG      CONST_11 CAU    NAZ    CBG    NBA      180.000    0.000   0
 URG      CONST_12 NAZ    CBG    NAE    HNAE       0.000    0.000   0
 URG      CONST_13 NAZ    CBG    NBA    CBI      180.000    0.000   0
 URG      CONST_14 CBG    NBA    CBI    NAY      180.000    0.000   0
 URG      CONST_15 NBA    CBI    NAY    CAA      180.000    0.000   0
 URG      var_20   CBI    NAY    CAA    HAA       59.972   20.000   1
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
 URG      chir_01  CBP    CAV    NBC    CBL       positiv
 URG      chir_02  CA     C      CB     N         negativ
 URG      chir_03  CBQ    NBR    CBK    CAX       positiv
 URG      chir_04  CBO    NBD    CBH    CAW       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
 URG      plan-1    NAY       0.020
 URG      plan-1    CAA       0.020
 URG      plan-1    CBI       0.020
 URG      plan-1    HNAY      0.020
 URG      plan-2    CBI       0.020
 URG      plan-2    NAY       0.020
 URG      plan-2    OAI       0.020
 URG      plan-2    NBA       0.020
 URG      plan-2    HNAY      0.020
 URG      plan-2    HNBA      0.020
 URG      plan-3    NBA       0.020
 URG      plan-3    CBI       0.020
 URG      plan-3    CBG       0.020
 URG      plan-3    HNBA      0.020
 URG      plan-4    CBG       0.020
 URG      plan-4    NBA       0.020
 URG      plan-4    NAE       0.020
 URG      plan-4    NAZ       0.020
 URG      plan-4    HNAE      0.020
 URG      plan-4    HNBA      0.020
 URG      plan-4    HNAZ      0.020
 URG      plan-5    NAZ       0.020
 URG      plan-5    CBG       0.020
 URG      plan-5    CAU       0.020
 URG      plan-5    HNAZ      0.020
 URG      plan-6    NBC       0.020
 URG      plan-6    CBP       0.020
 URG      plan-6    C         0.020
 URG      plan-6    HNBC      0.020
 URG      plan-7    C         0.020
 URG      plan-7    NBC       0.020
 URG      plan-7    O         0.020
 URG      plan-7    CA        0.020
 URG      plan-7    HNBC      0.020
 URG      plan-8    N         0.020
 URG      plan-8    CA        0.020
 URG      plan-8    CBE       0.020
 URG      plan-8    HN        0.020
 URG      plan-9    CBE       0.020
 URG      plan-9    N         0.020
 URG      plan-9    CAB       0.020
 URG      plan-9    OAF       0.020
 URG      plan-9    HN        0.020
 URG      plan-10   CBL       0.020
 URG      plan-10   CBP       0.020
 URG      plan-10   OAL       0.020
 URG      plan-10   NBR       0.020
 URG      plan-11   NBR       0.020
 URG      plan-11   CBL       0.020
 URG      plan-11   CAD       0.020
 URG      plan-11   CBQ       0.020
 URG      plan-12   CBK       0.020
 URG      plan-12   CBQ       0.020
 URG      plan-12   OAK       0.020
 URG      plan-12   NBD       0.020
 URG      plan-12   HNBD      0.020
 URG      plan-13   NBD       0.020
 URG      plan-13   CBK       0.020
 URG      plan-13   CBO       0.020
 URG      plan-13   HNBD      0.020
 URG      plan-14   CBH       0.020
 URG      plan-14   CBO       0.020
 URG      plan-14   OAN       0.020
 URG      plan-14   OAH       0.020
 URG      plan-15   CBF       0.020
 URG      plan-15   CAW       0.020
 URG      plan-15   OAM       0.020
 URG      plan-15   OAG       0.020
 URG      plan-16   CBM       0.020
 URG      plan-16   CAX       0.020
 URG      plan-16   CAR       0.020
 URG      plan-16   CAS       0.020
 URG      plan-16   CAP       0.020
 URG      plan-16   CAO       0.020
 URG      plan-16   CAQ       0.020
 URG      plan-16   HAR       0.020
 URG      plan-16   HAP       0.020
 URG      plan-16   HAO       0.020
 URG      plan-16   HAQ       0.020
 URG      plan-16   HAS       0.020
# ------------------------------------------------------
