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
2RG      2RG '"(2S,3R,4S)-4-({(3S,5S)-5-[(3-carbox' non-polymer        58  33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2RG
#
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
 2RG           OBG    O    OC       -0.500      0.000    0.000    0.000
 2RG           CBE    C    C         0.000     -1.167   -0.268    0.362
 2RG           OBF    O    OC       -0.500     -1.516   -0.064    1.546
 2RG           CBA    C    CR6       0.000     -2.131   -0.826   -0.607
 2RG           CAZ    C    CR16      0.000     -3.434   -1.127   -0.205
 2RG           HAZ    H    H         0.000     -3.741   -0.953    0.818
 2RG           CBB    C    CR16      0.000     -1.744   -1.055   -1.929
 2RG           HBB    H    H         0.000     -0.734   -0.824   -2.244
 2RG           CBC    C    CR16      0.000     -2.646   -1.576   -2.833
 2RG           HBC    H    H         0.000     -2.344   -1.748   -3.859
 2RG           CBD    C    CR16      0.000     -3.935   -1.879   -2.434
 2RG           HBD    H    H         0.000     -4.637   -2.296   -3.145
 2RG           CAY    C    CR6       0.000     -4.332   -1.650   -1.122
 2RG           NAX    N    NH1       0.000     -5.640   -1.953   -0.723
 2RG           HNAX   H    H         0.000     -6.115   -2.753   -1.117
 2RG           C      C    C         0.000     -6.265   -1.178    0.184
 2RG           O      O    O         0.000     -5.667   -0.268    0.720
 2RG           CA     C    CH1       0.000     -7.709   -1.436    0.529
 2RG           HA     H    H         0.000     -7.914   -2.515    0.562
 2RG           CB     C    CH2       0.000     -8.647   -0.732   -0.484
 2RG           HB     H    H         0.000     -8.840   -1.341   -1.370
 2RG           HBA    H    H         0.000     -8.274    0.247   -0.791
 2RG           CG     C    CH1       0.000     -9.956   -0.558    0.320
 2RG           HG     H    H         0.000    -10.658   -1.371    0.087
 2RG           CD     C    CH2       0.000     -9.532   -0.624    1.798
 2RG           HD     H    H         0.000    -10.006   -1.472    2.297
 2RG           HDA    H    H         0.000     -9.801    0.298    2.317
 2RG           N      N    NH1       0.000     -8.063   -0.795    1.821
 2RG           HN     H    H         0.000     -7.431   -0.530    2.563
 2RG           SAK    S    S2        0.000    -10.711    1.049   -0.047
 2RG           CAI    C    CH1       0.000    -12.239    1.016    0.932
 2RG           HAI    H    H         0.000    -12.022    0.761    1.978
 2RG           CAH    C    CH1       0.000    -12.971    2.377    0.844
 2RG           HAH    H    H         0.000    -12.275    3.184    0.574
 2RG           CAS    C    CH3       0.000    -13.705    2.695    2.148
 2RG           HASB   H    H         0.000    -12.999    2.917    2.907
 2RG           HASA   H    H         0.000    -14.340    3.531    2.003
 2RG           HAS    H    H         0.000    -14.285    1.859    2.441
 2RG           CAL    C    C         0.000    -13.227    0.036    0.340
 2RG           CAM    C    C         0.000    -13.144   -1.436    0.500
 2RG           OAU    O    OC       -0.500    -12.209   -1.942    1.159
 2RG           OAT    O    OC       -0.500    -14.008   -2.172   -0.026
 2RG           NAJ    N    N         0.000    -14.140    0.638   -0.311
 2RG           CAD    C    CH1       0.000    -13.969    2.096   -0.303
 2RG           HAD    H    H         0.000    -13.555    2.437   -1.262
 2RG           CAB    C    CH1       0.000    -15.307    2.785   -0.026
 2RG           HAB    H    H         0.000    -15.140    3.861    0.124
 2RG           CAA    C    C1        0.000    -15.929    2.196    1.214
 2RG           HAA    H    H         0.000    -16.059    1.130    1.296
 2RG           OAC    O    O         0.000    -16.281    2.918    2.114
 2RG           CAE    C    CH1       0.000    -16.246    2.576   -1.216
 2RG           HAE    H    H         0.000    -16.413    1.500   -1.367
 2RG           OAG    O    OH1       0.000    -15.656    3.136   -2.392
 2RG           HOAG   H    H         0.000    -15.510    4.082   -2.259
 2RG           CAF    C    CH3       0.000    -17.583    3.266   -0.938
 2RG           HAFB   H    H         0.000    -18.234    3.122   -1.761
 2RG           HAFA   H    H         0.000    -18.020    2.853   -0.066
 2RG           HAF    H    H         0.000    -17.423    4.304   -0.793
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
 2RG      OBG    n/a    CBE    START
 2RG      CBE    OBG    CBA    .
 2RG      OBF    CBE    .      .
 2RG      CBA    CBE    CBB    .
 2RG      CAZ    CBA    HAZ    .
 2RG      HAZ    CAZ    .      .
 2RG      CBB    CBA    CBC    .
 2RG      HBB    CBB    .      .
 2RG      CBC    CBB    CBD    .
 2RG      HBC    CBC    .      .
 2RG      CBD    CBC    CAY    .
 2RG      HBD    CBD    .      .
 2RG      CAY    CBD    NAX    .
 2RG      NAX    CAY    C      .
 2RG      HNAX   NAX    .      .
 2RG      C      NAX    CA     .
 2RG      O      C      .      .
 2RG      CA     C      CB     .
 2RG      HA     CA     .      .
 2RG      CB     CA     CG     .
 2RG      HB     CB     .      .
 2RG      HBA    CB     .      .
 2RG      CG     CB     SAK    .
 2RG      HG     CG     .      .
 2RG      CD     CG     N      .
 2RG      HD     CD     .      .
 2RG      HDA    CD     .      .
 2RG      N      CD     HN     .
 2RG      HN     N      .      .
 2RG      SAK    CG     CAI    .
 2RG      CAI    SAK    CAL    .
 2RG      HAI    CAI    .      .
 2RG      CAH    CAI    CAS    .
 2RG      HAH    CAH    .      .
 2RG      CAS    CAH    HAS    .
 2RG      HASB   CAS    .      .
 2RG      HASA   CAS    .      .
 2RG      HAS    CAS    .      .
 2RG      CAL    CAI    NAJ    .
 2RG      CAM    CAL    OAT    .
 2RG      OAU    CAM    .      .
 2RG      OAT    CAM    .      .
 2RG      NAJ    CAL    CAD    .
 2RG      CAD    NAJ    CAB    .
 2RG      HAD    CAD    .      .
 2RG      CAB    CAD    CAE    .
 2RG      HAB    CAB    .      .
 2RG      CAA    CAB    OAC    .
 2RG      HAA    CAA    .      .
 2RG      OAC    CAA    .      .
 2RG      CAE    CAB    CAF    .
 2RG      HAE    CAE    .      .
 2RG      OAG    CAE    HOAG   .
 2RG      HOAG   OAG    .      .
 2RG      CAF    CAE    HAF    .
 2RG      HAFB   CAF    .      .
 2RG      HAFA   CAF    .      .
 2RG      HAF    CAF    .      END
 2RG      N      CA     .    ADD
 2RG      CAD    CAH    .    ADD
 2RG      CAY    CAZ    .    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
 2RG      O      C         double      1.220    0.020
 2RG      CA     C         single      1.500    0.020
 2RG      C      NAX       single      1.330    0.020
 2RG      N      CD        single      1.450    0.020
 2RG      N      CA        single      1.450    0.020
 2RG      HN     N         single      1.010    0.020
 2RG      CB     CA        single      1.524    0.020
 2RG      HA     CA        single      1.099    0.020
 2RG      CG     CB        single      1.524    0.020
 2RG      HB     CB        single      1.092    0.020
 2RG      HBA    CB        single      1.092    0.020
 2RG      CD     CG        single      1.524    0.020
 2RG      HD     CD        single      1.092    0.020
 2RG      HDA    CD        single      1.092    0.020
 2RG      SAK    CG        single      1.765    0.020
 2RG      HG     CG        single      1.099    0.020
 2RG      OAC    CAA       double      1.220    0.020
 2RG      CAA    CAB       single      1.510    0.020
 2RG      HAA    CAA       single      1.077    0.020
 2RG      CAB    CAD       single      1.524    0.020
 2RG      CAE    CAB       single      1.524    0.020
 2RG      HAB    CAB       single      1.099    0.020
 2RG      CAD    CAH       single      1.524    0.020
 2RG      CAD    NAJ       single      1.455    0.020
 2RG      HAD    CAD       single      1.099    0.020
 2RG      CAF    CAE       single      1.524    0.020
 2RG      OAG    CAE       single      1.432    0.020
 2RG      HAE    CAE       single      1.099    0.020
 2RG      HAF    CAF       single      1.059    0.020
 2RG      HAFA   CAF       single      1.059    0.020
 2RG      HAFB   CAF       single      1.059    0.020
 2RG      HOAG   OAG       single      0.967    0.020
 2RG      CAS    CAH       single      1.524    0.020
 2RG      CAH    CAI       single      1.524    0.020
 2RG      HAH    CAH       single      1.099    0.020
 2RG      CAL    CAI       single      1.500    0.020
 2RG      CAI    SAK       single      1.765    0.020
 2RG      HAI    CAI       single      1.099    0.020
 2RG      NAJ    CAL       double      1.260    0.020
 2RG      CAM    CAL       single      1.460    0.020
 2RG      OAU    CAM       deloc       1.250    0.020
 2RG      OAT    CAM       deloc       1.250    0.020
 2RG      HAS    CAS       single      1.059    0.020
 2RG      HASA   CAS       single      1.059    0.020
 2RG      HASB   CAS       single      1.059    0.020
 2RG      NAX    CAY       single      1.350    0.020
 2RG      HNAX   NAX       single      1.010    0.020
 2RG      CAY    CAZ       double      1.390    0.020
 2RG      CAY    CBD       single      1.390    0.020
 2RG      CAZ    CBA       single      1.390    0.020
 2RG      HAZ    CAZ       single      1.083    0.020
 2RG      CBA    CBE       single      1.500    0.020
 2RG      CBB    CBA       double      1.390    0.020
 2RG      CBC    CBB       single      1.390    0.020
 2RG      HBB    CBB       single      1.083    0.020
 2RG      CBD    CBC       double      1.390    0.020
 2RG      HBC    CBC       single      1.083    0.020
 2RG      HBD    CBD       single      1.083    0.020
 2RG      OBF    CBE       deloc       1.250    0.020
 2RG      CBE    OBG       deloc       1.250    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
 2RG      OBG    CBE    OBF     123.000    3.000
 2RG      OBG    CBE    CBA     120.000    3.000
 2RG      OBF    CBE    CBA     120.000    3.000
 2RG      CBE    CBA    CAZ     120.000    3.000
 2RG      CBE    CBA    CBB     120.000    3.000
 2RG      CAZ    CBA    CBB     120.000    3.000
 2RG      CBA    CAZ    HAZ     120.000    3.000
 2RG      CBA    CAZ    CAY     120.000    3.000
 2RG      HAZ    CAZ    CAY     120.000    3.000
 2RG      CBA    CBB    HBB     120.000    3.000
 2RG      CBA    CBB    CBC     120.000    3.000
 2RG      HBB    CBB    CBC     120.000    3.000
 2RG      CBB    CBC    HBC     120.000    3.000
 2RG      CBB    CBC    CBD     120.000    3.000
 2RG      HBC    CBC    CBD     120.000    3.000
 2RG      CBC    CBD    HBD     120.000    3.000
 2RG      CBC    CBD    CAY     120.000    3.000
 2RG      HBD    CBD    CAY     120.000    3.000
 2RG      CBD    CAY    NAX     120.000    3.000
 2RG      CBD    CAY    CAZ     120.000    3.000
 2RG      NAX    CAY    CAZ     120.000    3.000
 2RG      CAY    NAX    HNAX    120.000    3.000
 2RG      CAY    NAX    C       120.000    3.000
 2RG      HNAX   NAX    C       120.000    3.000
 2RG      NAX    C      O       123.000    3.000
 2RG      NAX    C      CA      116.500    3.000
 2RG      O      C      CA      120.500    3.000
 2RG      C      CA     HA      108.810    3.000
 2RG      C      CA     CB      109.470    3.000
 2RG      C      CA     N       111.600    3.000
 2RG      HA     CA     CB      108.340    3.000
 2RG      HA     CA     N       108.550    3.000
 2RG      CB     CA     N       110.000    3.000
 2RG      CA     CB     HB      109.470    3.000
 2RG      CA     CB     HBA     109.470    3.000
 2RG      CA     CB     CG      111.000    3.000
 2RG      HB     CB     HBA     107.900    3.000
 2RG      HB     CB     CG      109.470    3.000
 2RG      HBA    CB     CG      109.470    3.000
 2RG      CB     CG     HG      108.340    3.000
 2RG      CB     CG     CD      109.470    3.000
 2RG      CB     CG     SAK     109.500    3.000
 2RG      HG     CG     CD      108.340    3.000
 2RG      HG     CG     SAK     109.500    3.000
 2RG      CD     CG     SAK     109.500    3.000
 2RG      CG     CD     HD      109.470    3.000
 2RG      CG     CD     HDA     109.470    3.000
 2RG      CG     CD     N       110.000    3.000
 2RG      HD     CD     HDA     107.900    3.000
 2RG      HD     CD     N       109.470    3.000
 2RG      HDA    CD     N       109.470    3.000
 2RG      CD     N      HN      118.500    3.000
 2RG      CD     N      CA      120.000    3.000
 2RG      HN     N      CA      118.500    3.000
 2RG      CG     SAK    CAI     103.013    3.000
 2RG      SAK    CAI    HAI     109.500    3.000
 2RG      SAK    CAI    CAH     109.500    3.000
 2RG      SAK    CAI    CAL     109.500    3.000
 2RG      HAI    CAI    CAH     108.340    3.000
 2RG      HAI    CAI    CAL     108.810    3.000
 2RG      CAH    CAI    CAL     109.470    3.000
 2RG      CAI    CAH    HAH     108.340    3.000
 2RG      CAI    CAH    CAS     111.000    3.000
 2RG      CAI    CAH    CAD     111.000    3.000
 2RG      HAH    CAH    CAS     108.340    3.000
 2RG      HAH    CAH    CAD     108.340    3.000
 2RG      CAS    CAH    CAD     111.000    3.000
 2RG      CAH    CAS    HASB    109.470    3.000
 2RG      CAH    CAS    HASA    109.470    3.000
 2RG      CAH    CAS    HAS     109.470    3.000
 2RG      HASB   CAS    HASA    109.470    3.000
 2RG      HASB   CAS    HAS     109.470    3.000
 2RG      HASA   CAS    HAS     109.470    3.000
 2RG      CAI    CAL    CAM     120.000    3.000
 2RG      CAI    CAL    NAJ     116.500    3.000
 2RG      CAM    CAL    NAJ     116.500    3.000
 2RG      CAL    CAM    OAU     120.000    3.000
 2RG      CAL    CAM    OAT     120.000    3.000
 2RG      OAU    CAM    OAT     123.000    3.000
 2RG      CAL    NAJ    CAD     121.000    3.000
 2RG      NAJ    CAD    HAD     109.470    3.000
 2RG      NAJ    CAD    CAB     105.000    3.000
 2RG      NAJ    CAD    CAH     105.000    3.000
 2RG      HAD    CAD    CAB     108.340    3.000
 2RG      HAD    CAD    CAH     108.340    3.000
 2RG      CAB    CAD    CAH     111.000    3.000
 2RG      CAD    CAB    HAB     108.340    3.000
 2RG      CAD    CAB    CAA     109.470    3.000
 2RG      CAD    CAB    CAE     111.000    3.000
 2RG      HAB    CAB    CAA     108.810    3.000
 2RG      HAB    CAB    CAE     108.340    3.000
 2RG      CAA    CAB    CAE     109.470    3.000
 2RG      CAB    CAA    HAA     120.000    3.000
 2RG      CAB    CAA    OAC     120.500    3.000
 2RG      HAA    CAA    OAC     123.000    3.000
 2RG      CAB    CAE    HAE     108.340    3.000
 2RG      CAB    CAE    OAG     109.470    3.000
 2RG      CAB    CAE    CAF     111.000    3.000
 2RG      HAE    CAE    OAG     109.470    3.000
 2RG      HAE    CAE    CAF     108.340    3.000
 2RG      OAG    CAE    CAF     109.470    3.000
 2RG      CAE    OAG    HOAG    109.470    3.000
 2RG      CAE    CAF    HAFB    109.470    3.000
 2RG      CAE    CAF    HAFA    109.470    3.000
 2RG      CAE    CAF    HAF     109.470    3.000
 2RG      HAFB   CAF    HAFA    109.470    3.000
 2RG      HAFB   CAF    HAF     109.470    3.000
 2RG      HAFA   CAF    HAF     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
 2RG      var_1    OBG    CBE    CBA    CBB        0.002   20.000   1
 2RG      CONST_1  CBE    CBA    CAZ    CAY      180.000    0.000   0
 2RG      CONST_2  CBE    CBA    CBB    CBC      180.000    0.000   0
 2RG      CONST_3  CBA    CBB    CBC    CBD        0.000    0.000   0
 2RG      CONST_4  CBB    CBC    CBD    CAY        0.000    0.000   0
 2RG      CONST_5  CBC    CBD    CAY    NAX      180.000    0.000   0
 2RG      CONST_6  CBD    CAY    CAZ    CBA        0.000    0.000   0
 2RG      var_2    CBD    CAY    NAX    C       -144.870   20.000   1
 2RG      CONST_7  CAY    NAX    C      CA       180.000    0.000   0
 2RG      var_3    NAX    C      CA     CB       -84.706   20.000   3
 2RG      var_4    C      CA     CB     CG      -150.000   20.000   3
 2RG      var_5    CA     CB     CG     SAK      150.000   20.000   3
 2RG      var_6    CB     CG     CD     N          0.000   20.000   3
 2RG      var_7    CG     CD     N      CA       -30.000   20.000   3
 2RG      var_8    CD     N      CA     C        150.000   20.000   3
 2RG      var_9    CB     CG     SAK    CAI      177.832   20.000   1
 2RG      var_10   CG     SAK    CAI    CAL      -70.634   20.000   1
 2RG      var_11   SAK    CAI    CAH    CAS     -150.000   20.000   3
 2RG      var_12   CAI    CAH    CAS    HAS      -49.410   20.000   3
 2RG      var_13   SAK    CAI    CAL    NAJ      -90.000   20.000   3
 2RG      var_14   CAI    CAL    CAM    OAT      179.959   20.000   1
 2RG      CONST_8  CAI    CAL    NAJ    CAD        0.000    0.000   0
 2RG      var_15   CAL    NAJ    CAD    CAB     -150.000   20.000   3
 2RG      var_16   NAJ    CAD    CAH    CAI       30.000   20.000   3
 2RG      var_17   NAJ    CAD    CAB    CAE      -68.291   20.000   3
 2RG      var_18   CAD    CAB    CAA    OAC      127.170   20.000   1
 2RG      var_19   CAD    CAB    CAE    CAF     -179.981   20.000   3
 2RG      var_20   CAB    CAE    OAG    HOAG     -60.035   20.000   1
 2RG      var_21   CAB    CAE    CAF    HAF       60.032   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
 2RG      chir_01  CA     C      N      CB        negativ
 2RG      chir_02  CG     CB     CD     SAK       negativ
 2RG      chir_03  CAB    CAA    CAD    CAE       negativ
 2RG      chir_04  CAD    CAB    CAH    NAJ       negativ
 2RG      chir_05  CAE    CAB    CAF    OAG       negativ
 2RG      chir_06  CAH    CAD    CAI    CAS       positiv
 2RG      chir_07  CAI    CAH    SAK    CAL       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
 2RG      plan-1    C         0.020
 2RG      plan-1    O         0.020
 2RG      plan-1    CA        0.020
 2RG      plan-1    NAX       0.020
 2RG      plan-1    HNAX      0.020
 2RG      plan-2    N         0.020
 2RG      plan-2    CA        0.020
 2RG      plan-2    CD        0.020
 2RG      plan-2    HN        0.020
 2RG      plan-3    CAA       0.020
 2RG      plan-3    CAB       0.020
 2RG      plan-3    OAC       0.020
 2RG      plan-3    HAA       0.020
 2RG      plan-4    NAJ       0.020
 2RG      plan-4    CAD       0.020
 2RG      plan-4    CAL       0.020
 2RG      plan-5    CAL       0.020
 2RG      plan-5    CAI       0.020
 2RG      plan-5    NAJ       0.020
 2RG      plan-5    CAM       0.020
 2RG      plan-6    CAM       0.020
 2RG      plan-6    CAL       0.020
 2RG      plan-6    OAT       0.020
 2RG      plan-6    OAU       0.020
 2RG      plan-7    NAX       0.020
 2RG      plan-7    C         0.020
 2RG      plan-7    CAY       0.020
 2RG      plan-7    HNAX      0.020
 2RG      plan-8    CAY       0.020
 2RG      plan-8    NAX       0.020
 2RG      plan-8    CAZ       0.020
 2RG      plan-8    CBD       0.020
 2RG      plan-8    CBA       0.020
 2RG      plan-8    CBB       0.020
 2RG      plan-8    CBC       0.020
 2RG      plan-8    HAZ       0.020
 2RG      plan-8    CBE       0.020
 2RG      plan-8    HBB       0.020
 2RG      plan-8    HBC       0.020
 2RG      plan-8    HBD       0.020
 2RG      plan-8    HNAX      0.020
 2RG      plan-9    CBE       0.020
 2RG      plan-9    CBA       0.020
 2RG      plan-9    OBF       0.020
 2RG      plan-9    OBG       0.020
# ------------------------------------------------------
