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
CB9      CB9 '"(2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-' non-polymer        44  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CB9
#
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
 CB9           OAH    O    OC       -0.500      0.000    0.000    0.000
 CB9           CAS    C    C         0.000     -1.176   -0.142    0.401
 CB9           OAE    O    OC       -0.500     -1.921    0.856    0.525
 CB9           CAY    C    CH1       0.000     -1.697   -1.516    0.736
 CB9           HAY    H    H         0.000     -1.641   -2.156   -0.156
 CB9           CAU    C    CR6       0.000     -0.861   -2.115    1.838
 CB9           CAM    C    CR16      0.000     -0.178   -3.298    1.623
 CB9           HAM    H    H         0.000     -0.244   -3.795    0.663
 CB9           CAK    C    CR16      0.000      0.590   -3.847    2.633
 CB9           HAK    H    H         0.000      1.124   -4.774    2.465
 CB9           CAN    C    CR16      0.000     -0.776   -1.482    3.064
 CB9           HAN    H    H         0.000     -1.310   -0.556    3.232
 CB9           CAL    C    CR16      0.000     -0.010   -2.031    4.074
 CB9           HAL    H    H         0.000      0.055   -1.535    5.035
 CB9           CAJ    C    CR16      0.000      0.674   -3.213    3.858
 CB9           HAJ    H    H         0.000      1.277   -3.642    4.649
 CB9           CAT    C    C         0.000     -3.130   -1.414    1.192
 CB9           OAF    O    O         0.000     -3.441   -1.790    2.302
 CB9           N      N    NH1       0.000     -4.064   -0.904    0.365
 CB9           HN     H    H         0.000     -3.805   -0.590   -0.559
 CB9           CA     C    CH1       0.000     -5.457   -0.805    0.808
 CB9           HA     H    H         0.000     -5.484   -0.573    1.882
 CB9           C      C    C1        0.000     -6.159   -2.115    0.559
 CB9           H      H    H         0.000     -7.196   -2.229    0.824
 CB9           O      O    O         0.000     -5.557   -3.036    0.063
 CB9           CB     C    CH1       0.000     -6.161    0.308    0.029
 CB9           HB     H    H         0.000     -5.626    1.263    0.131
 CB9           SAQ    S    S2        0.000     -6.366   -0.150   -1.742
 CB9           CAZ    C    CT        0.000     -7.863    0.883   -1.999
 CB9           CAA    C    CH3       0.000     -8.912    0.120   -2.810
 CB9           HAAB   H    H         0.000     -9.144   -0.791   -2.322
 CB9           HAAA   H    H         0.000     -9.790    0.707   -2.896
 CB9           HAA    H    H         0.000     -8.531   -0.086   -3.777
 CB9           CAB    C    CH3       0.000     -7.498    2.197   -2.693
 CB9           HABB   H    H         0.000     -6.764    2.706   -2.124
 CB9           HABA   H    H         0.000     -7.115    1.993   -3.660
 CB9           HAB    H    H         0.000     -8.362    2.805   -2.778
 CB9           CAX    C    CH1       0.000     -8.369    1.145   -0.568
 CB9           HAX    H    H         0.000     -9.415    0.816   -0.497
 CB9           NAP    N    NH1       0.000     -7.584    0.442    0.451
 CB9           HNAP   H    H         0.000     -7.958    0.095    1.323
 CB9           CAR    C    C         0.000     -8.307    2.625   -0.293
 CB9           OAD    O    OC       -0.500     -7.405    3.088    0.440
 CB9           OAG    O    OC       -0.500     -9.157    3.392   -0.799
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
 CB9      OAH    n/a    CAS    START
 CB9      CAS    OAH    CAY    .
 CB9      OAE    CAS    .      .
 CB9      CAY    CAS    CAT    .
 CB9      HAY    CAY    .      .
 CB9      CAU    CAY    CAN    .
 CB9      CAM    CAU    CAK    .
 CB9      HAM    CAM    .      .
 CB9      CAK    CAM    HAK    .
 CB9      HAK    CAK    .      .
 CB9      CAN    CAU    CAL    .
 CB9      HAN    CAN    .      .
 CB9      CAL    CAN    CAJ    .
 CB9      HAL    CAL    .      .
 CB9      CAJ    CAL    HAJ    .
 CB9      HAJ    CAJ    .      .
 CB9      CAT    CAY    N      .
 CB9      OAF    CAT    .      .
 CB9      N      CAT    CA     .
 CB9      HN     N      .      .
 CB9      CA     N      CB     .
 CB9      HA     CA     .      .
 CB9      C      CA     O      .
 CB9      H      C      .      .
 CB9      O      C      .      .
 CB9      CB     CA     SAQ    .
 CB9      HB     CB     .      .
 CB9      SAQ    CB     CAZ    .
 CB9      CAZ    SAQ    CAX    .
 CB9      CAA    CAZ    HAA    .
 CB9      HAAB   CAA    .      .
 CB9      HAAA   CAA    .      .
 CB9      HAA    CAA    .      .
 CB9      CAB    CAZ    HAB    .
 CB9      HABB   CAB    .      .
 CB9      HABA   CAB    .      .
 CB9      HAB    CAB    .      .
 CB9      CAX    CAZ    CAR    .
 CB9      HAX    CAX    .      .
 CB9      NAP    CAX    HNAP   .
 CB9      HNAP   NAP    .      .
 CB9      CAR    CAX    OAG    .
 CB9      OAD    CAR    .      .
 CB9      OAG    CAR    .      END
 CB9      CB     NAP    .    ADD
 CB9      CAJ    CAK    .    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
 CB9      O      C         double      1.220    0.020
 CB9      C      CA        single      1.510    0.020
 CB9      CA     N         single      1.450    0.020
 CB9      N      CAT       single      1.330    0.020
 CB9      CB     CA        single      1.524    0.020
 CB9      CB     NAP       single      1.450    0.020
 CB9      SAQ    CB        single      1.765    0.020
 CB9      CAA    CAZ       single      1.524    0.020
 CB9      CAB    CAZ       single      1.524    0.020
 CB9      OAD    CAR       deloc       1.250    0.020
 CB9      OAE    CAS       deloc       1.250    0.020
 CB9      OAF    CAT       double      1.220    0.020
 CB9      OAG    CAR       deloc       1.250    0.020
 CB9      CAS    OAH       deloc       1.250    0.020
 CB9      CAJ    CAK       double      1.390    0.020
 CB9      CAJ    CAL       single      1.390    0.020
 CB9      CAK    CAM       single      1.390    0.020
 CB9      CAL    CAN       double      1.390    0.020
 CB9      CAM    CAU       double      1.390    0.020
 CB9      CAN    CAU       single      1.390    0.020
 CB9      NAP    CAX       single      1.450    0.020
 CB9      CAZ    SAQ       single      1.762    0.020
 CB9      CAR    CAX       single      1.500    0.020
 CB9      CAY    CAS       single      1.500    0.020
 CB9      CAT    CAY       single      1.500    0.020
 CB9      CAU    CAY       single      1.480    0.020
 CB9      CAX    CAZ       single      1.524    0.020
 CB9      H      C         single      1.077    0.020
 CB9      HN     N         single      1.010    0.020
 CB9      HA     CA        single      1.099    0.020
 CB9      HB     CB        single      1.099    0.020
 CB9      HAA    CAA       single      1.059    0.020
 CB9      HAAA   CAA       single      1.059    0.020
 CB9      HAAB   CAA       single      1.059    0.020
 CB9      HAB    CAB       single      1.059    0.020
 CB9      HABA   CAB       single      1.059    0.020
 CB9      HABB   CAB       single      1.059    0.020
 CB9      HAJ    CAJ       single      1.083    0.020
 CB9      HAK    CAK       single      1.083    0.020
 CB9      HAL    CAL       single      1.083    0.020
 CB9      HAM    CAM       single      1.083    0.020
 CB9      HAN    CAN       single      1.083    0.020
 CB9      HNAP   NAP       single      1.010    0.020
 CB9      HAX    CAX       single      1.099    0.020
 CB9      HAY    CAY       single      1.099    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
 CB9      OAH    CAS    OAE     123.000    3.000
 CB9      OAH    CAS    CAY     118.500    3.000
 CB9      OAE    CAS    CAY     118.500    3.000
 CB9      CAS    CAY    HAY     108.810    3.000
 CB9      CAS    CAY    CAU     109.500    3.000
 CB9      CAS    CAY    CAT     111.000    3.000
 CB9      HAY    CAY    CAU     109.470    3.000
 CB9      HAY    CAY    CAT     108.810    3.000
 CB9      CAU    CAY    CAT     109.500    3.000
 CB9      CAY    CAU    CAM     120.000    3.000
 CB9      CAY    CAU    CAN     120.000    3.000
 CB9      CAM    CAU    CAN     120.000    3.000
 CB9      CAU    CAM    HAM     120.000    3.000
 CB9      CAU    CAM    CAK     120.000    3.000
 CB9      HAM    CAM    CAK     120.000    3.000
 CB9      CAM    CAK    HAK     120.000    3.000
 CB9      CAM    CAK    CAJ     120.000    3.000
 CB9      HAK    CAK    CAJ     120.000    3.000
 CB9      CAU    CAN    HAN     120.000    3.000
 CB9      CAU    CAN    CAL     120.000    3.000
 CB9      HAN    CAN    CAL     120.000    3.000
 CB9      CAN    CAL    HAL     120.000    3.000
 CB9      CAN    CAL    CAJ     120.000    3.000
 CB9      HAL    CAL    CAJ     120.000    3.000
 CB9      CAL    CAJ    HAJ     120.000    3.000
 CB9      CAL    CAJ    CAK     120.000    3.000
 CB9      HAJ    CAJ    CAK     120.000    3.000
 CB9      CAY    CAT    OAF     120.500    3.000
 CB9      CAY    CAT    N       116.500    3.000
 CB9      OAF    CAT    N       123.000    3.000
 CB9      CAT    N      HN      120.000    3.000
 CB9      CAT    N      CA      121.500    3.000
 CB9      HN     N      CA      118.500    3.000
 CB9      N      CA     HA      108.550    3.000
 CB9      N      CA     C       111.600    3.000
 CB9      N      CA     CB      110.000    3.000
 CB9      HA     CA     C       108.810    3.000
 CB9      HA     CA     CB      108.340    3.000
 CB9      C      CA     CB      109.470    3.000
 CB9      CA     C      H       120.000    3.000
 CB9      CA     C      O       120.500    3.000
 CB9      H      C      O       123.000    3.000
 CB9      CA     CB     HB      108.340    3.000
 CB9      CA     CB     SAQ     109.500    3.000
 CB9      CA     CB     NAP     110.000    3.000
 CB9      HB     CB     SAQ     109.500    3.000
 CB9      HB     CB     NAP     108.550    3.000
 CB9      SAQ    CB     NAP     109.500    3.000
 CB9      CB     SAQ    CAZ      94.879    3.000
 CB9      SAQ    CAZ    CAA     109.500    3.000
 CB9      SAQ    CAZ    CAB     109.500    3.000
 CB9      SAQ    CAZ    CAX     109.500    3.000
 CB9      CAA    CAZ    CAB     111.000    3.000
 CB9      CAA    CAZ    CAX     111.000    3.000
 CB9      CAB    CAZ    CAX     111.000    3.000
 CB9      CAZ    CAA    HAAB    109.470    3.000
 CB9      CAZ    CAA    HAAA    109.470    3.000
 CB9      CAZ    CAA    HAA     109.470    3.000
 CB9      HAAB   CAA    HAAA    109.470    3.000
 CB9      HAAB   CAA    HAA     109.470    3.000
 CB9      HAAA   CAA    HAA     109.470    3.000
 CB9      CAZ    CAB    HABB    109.470    3.000
 CB9      CAZ    CAB    HABA    109.470    3.000
 CB9      CAZ    CAB    HAB     109.470    3.000
 CB9      HABB   CAB    HABA    109.470    3.000
 CB9      HABB   CAB    HAB     109.470    3.000
 CB9      HABA   CAB    HAB     109.470    3.000
 CB9      CAZ    CAX    HAX     108.340    3.000
 CB9      CAZ    CAX    NAP     110.000    3.000
 CB9      CAZ    CAX    CAR     109.470    3.000
 CB9      HAX    CAX    NAP     108.550    3.000
 CB9      HAX    CAX    CAR     108.810    3.000
 CB9      NAP    CAX    CAR     111.600    3.000
 CB9      CAX    NAP    HNAP    118.500    3.000
 CB9      CAX    NAP    CB      120.000    3.000
 CB9      HNAP   NAP    CB      118.500    3.000
 CB9      CAX    CAR    OAD     118.500    3.000
 CB9      CAX    CAR    OAG     118.500    3.000
 CB9      OAD    CAR    OAG     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
 CB9      var_1    OAH    CAS    CAY    CAT     -179.990   20.000   3
 CB9      var_2    CAS    CAY    CAU    CAN       59.973   20.000   1
 CB9      CONST_1  CAY    CAU    CAM    CAK      180.000    0.000   0
 CB9      CONST_2  CAU    CAM    CAK    CAJ        0.000    0.000   0
 CB9      CONST_3  CAY    CAU    CAN    CAL      180.000    0.000   0
 CB9      CONST_4  CAU    CAN    CAL    CAJ        0.000    0.000   0
 CB9      CONST_5  CAN    CAL    CAJ    CAK        0.000    0.000   0
 CB9      CONST_6  CAL    CAJ    CAK    CAM        0.000    0.000   0
 CB9      var_3    CAS    CAY    CAT    N         59.980   20.000   3
 CB9      CONST_7  CAY    CAT    N      CA       180.000    0.000   0
 CB9      var_4    CAT    N      CA     CB       154.998   20.000   3
 CB9      var_5    N      CA     C      O         -0.007   20.000   1
 CB9      var_6    N      CA     CB     SAQ       68.543   20.000   3
 CB9      var_7    CA     CB     NAP    CAX     -150.000   20.000   3
 CB9      var_8    CA     CB     SAQ    CAZ      150.000   20.000   1
 CB9      var_9    CB     SAQ    CAZ    CAX      -30.000   20.000   1
 CB9      var_10   SAQ    CAZ    CAA    HAA      -63.555   20.000   1
 CB9      var_11   SAQ    CAZ    CAB    HAB     -176.481   20.000   1
 CB9      var_12   SAQ    CAZ    CAX    CAR      120.000   20.000   1
 CB9      var_13   CAZ    CAX    NAP    CB        30.000   20.000   3
 CB9      var_14   CAZ    CAX    CAR    OAG       75.151   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
 CB9      chir_01  CA     C      N      CB        negativ
 CB9      chir_02  CB     CA     NAP    SAQ       positiv
 CB9      chir_03  CAX    NAP    CAR    CAZ       negativ
 CB9      chir_04  CAY    CAS    CAT    CAU       positiv
 CB9      chir_05  CAZ    CAA    CAB    SAQ       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
 CB9      plan-1    C         0.020
 CB9      plan-1    O         0.020
 CB9      plan-1    CA        0.020
 CB9      plan-1    H         0.020
 CB9      plan-2    N         0.020
 CB9      plan-2    CA        0.020
 CB9      plan-2    CAT       0.020
 CB9      plan-2    HN        0.020
 CB9      plan-3    CAJ       0.020
 CB9      plan-3    CAK       0.020
 CB9      plan-3    CAL       0.020
 CB9      plan-3    HAJ       0.020
 CB9      plan-3    CAM       0.020
 CB9      plan-3    CAN       0.020
 CB9      plan-3    CAU       0.020
 CB9      plan-3    HAK       0.020
 CB9      plan-3    HAL       0.020
 CB9      plan-3    HAM       0.020
 CB9      plan-3    HAN       0.020
 CB9      plan-3    CAY       0.020
 CB9      plan-4    NAP       0.020
 CB9      plan-4    CB        0.020
 CB9      plan-4    CAX       0.020
 CB9      plan-4    HNAP      0.020
 CB9      plan-5    CAR       0.020
 CB9      plan-5    OAD       0.020
 CB9      plan-5    OAG       0.020
 CB9      plan-5    CAX       0.020
 CB9      plan-6    CAS       0.020
 CB9      plan-6    OAE       0.020
 CB9      plan-6    OAH       0.020
 CB9      plan-6    CAY       0.020
 CB9      plan-7    CAT       0.020
 CB9      plan-7    N         0.020
 CB9      plan-7    OAF       0.020
 CB9      plan-7    CAY       0.020
 CB9      plan-7    HN        0.020
# ------------------------------------------------------
