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
TA9      TA9 '9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-tri' non-polymer        50  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TA9
#
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
 TA9           OAZ    O    O         0.000      0.000    0.000    0.000
 TA9           CAI    C    C         0.000     -0.976    0.669    0.278
 TA9           NAV    N    NH1       0.000     -2.182    0.083    0.399
 TA9           HAV    H    H         0.000     -2.993    0.639    0.631
 TA9           CAD    C    CH2       0.000     -2.319   -1.362    0.195
 TA9           HAD1   H    H         0.000     -1.694   -1.892    0.917
 TA9           HAD2   H    H         0.000     -2.000   -1.618   -0.818
 TA9           CAA    C    CH1       0.000     -3.781   -1.768    0.389
 TA9           HAA    H    H         0.000     -4.075   -1.592    1.434
 TA9           CAB    C    CH1       0.000     -3.946   -3.252    0.056
 TA9           HAB    H    H         0.000     -3.640   -3.431   -0.984
 TA9           OBA    O    OH1       0.000     -3.132   -4.032    0.934
 TA9           HBA    H    H         0.000     -3.238   -4.969    0.722
 TA9           CAF    C    CH1       0.000     -5.414   -3.650    0.232
 TA9           HAF    H    H         0.000     -5.710   -3.508    1.281
 TA9           OAY    O    OH1       0.000     -5.585   -5.021   -0.132
 TA9           HAY    H    H         0.000     -6.514   -5.269   -0.026
 TA9           CAG    C    CH1       0.000     -6.286   -2.769   -0.669
 TA9           HAG    H    H         0.000     -7.344   -3.020   -0.515
 TA9           OAX    O    OH1       0.000     -5.935   -2.992   -2.036
 TA9           HAX    H    H         0.000     -6.083   -3.921   -2.258
 TA9           CAE    C    CH1       0.000     -6.053   -1.298   -0.314
 TA9           HAE    H    H         0.000     -6.335   -1.125    0.734
 TA9           CAU    C    CH3       0.000     -6.906   -0.413   -1.224
 TA9           HAU3   H    H         0.000     -7.930   -0.652   -1.091
 TA9           HAU2   H    H         0.000     -6.747    0.605   -0.979
 TA9           HAU1   H    H         0.000     -6.634   -0.579   -2.235
 TA9           NAW    N    NH1       0.000     -4.634   -0.968   -0.500
 TA9           HAW    H    H         0.000     -4.289   -0.280   -1.154
 TA9           CAJ    C    CR6       0.000     -0.837    2.129    0.485
 TA9           CAK    C    CR56      0.000      0.417    2.742    0.361
 TA9           CAP    C    CR16      0.000     -1.955    2.902    0.803
 TA9           HAP    H    H         0.000     -2.928    2.434    0.894
 TA9           CAT    C    CR16      0.000     -1.824    4.261    1.000
 TA9           HAT    H    H         0.000     -2.695    4.855    1.249
 TA9           CAO    C    CR16      0.000     -0.587    4.873    0.883
 TA9           HAO    H    H         0.000     -0.496    5.941    1.040
 TA9           CAL    C    CR56      0.000      0.540    4.124    0.564
 TA9           CAM    C    CR56      0.000      1.964    4.506    0.377
 TA9           CAN    C    CR56      0.000      2.701    3.353    0.060
 TA9           CAQ    C    CR5       0.000      1.761    2.208    0.038
 TA9           OBB    O    O         0.000      2.041    1.050   -0.199
 TA9           CAR    C    CR16      0.000      2.613    5.730    0.464
 TA9           HAR    H    H         0.000      2.052    6.624    0.708
 TA9           CAC    C    CR16      0.000      3.978    5.809    0.238
 TA9           HAC    H    H         0.000      4.481    6.766    0.306
 TA9           CAH    C    CR16      0.000      4.703    4.674   -0.074
 TA9           HAH    H    H         0.000      5.769    4.746   -0.249
 TA9           CAS    C    CR16      0.000      4.070    3.446   -0.163
 TA9           HAS    H    H         0.000      4.641    2.558   -0.407
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
 TA9      OAZ    n/a    CAI    START
 TA9      CAI    OAZ    CAJ    .
 TA9      NAV    CAI    CAD    .
 TA9      HAV    NAV    .      .
 TA9      CAD    NAV    CAA    .
 TA9      HAD1   CAD    .      .
 TA9      HAD2   CAD    .      .
 TA9      CAA    CAD    CAB    .
 TA9      HAA    CAA    .      .
 TA9      CAB    CAA    CAF    .
 TA9      HAB    CAB    .      .
 TA9      OBA    CAB    HBA    .
 TA9      HBA    OBA    .      .
 TA9      CAF    CAB    CAG    .
 TA9      HAF    CAF    .      .
 TA9      OAY    CAF    HAY    .
 TA9      HAY    OAY    .      .
 TA9      CAG    CAF    CAE    .
 TA9      HAG    CAG    .      .
 TA9      OAX    CAG    HAX    .
 TA9      HAX    OAX    .      .
 TA9      CAE    CAG    NAW    .
 TA9      HAE    CAE    .      .
 TA9      CAU    CAE    HAU1   .
 TA9      HAU3   CAU    .      .
 TA9      HAU2   CAU    .      .
 TA9      HAU1   CAU    .      .
 TA9      NAW    CAE    HAW    .
 TA9      HAW    NAW    .      .
 TA9      CAJ    CAI    CAP    .
 TA9      CAK    CAJ    .      .
 TA9      CAP    CAJ    CAT    .
 TA9      HAP    CAP    .      .
 TA9      CAT    CAP    CAO    .
 TA9      HAT    CAT    .      .
 TA9      CAO    CAT    CAL    .
 TA9      HAO    CAO    .      .
 TA9      CAL    CAO    CAM    .
 TA9      CAM    CAL    CAR    .
 TA9      CAN    CAM    CAQ    .
 TA9      CAQ    CAN    OBB    .
 TA9      OBB    CAQ    .      .
 TA9      CAR    CAM    CAC    .
 TA9      HAR    CAR    .      .
 TA9      CAC    CAR    CAH    .
 TA9      HAC    CAC    .      .
 TA9      CAH    CAC    CAS    .
 TA9      HAH    CAH    .      .
 TA9      CAS    CAH    HAS    .
 TA9      HAS    CAS    .      END
 TA9      CAK    CAQ    .    ADD
 TA9      CAK    CAL    .    ADD
 TA9      CAN    CAS    .    ADD
 TA9      CAA    NAW    .    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
 TA9      CAK    CAQ       single      1.490    0.020
 TA9      CAK    CAL       single      1.490    0.020
 TA9      CAK    CAJ       double      1.490    0.020
 TA9      OBB    CAQ       double      1.285    0.020
 TA9      CAQ    CAN       single      1.490    0.020
 TA9      CAN    CAS       single      1.390    0.020
 TA9      CAN    CAM       double      1.490    0.020
 TA9      CAS    CAH       double      1.390    0.020
 TA9      CAH    CAC       single      1.390    0.020
 TA9      CAC    CAR       double      1.390    0.020
 TA9      CAR    CAM       single      1.390    0.020
 TA9      CAM    CAL       single      1.490    0.020
 TA9      CAL    CAO       double      1.390    0.020
 TA9      CAO    CAT       single      1.390    0.020
 TA9      CAT    CAP       double      1.390    0.020
 TA9      CAP    CAJ       single      1.390    0.020
 TA9      CAJ    CAI       single      1.500    0.020
 TA9      CAI    OAZ       double      1.220    0.020
 TA9      NAV    CAI       single      1.330    0.020
 TA9      CAD    NAV       single      1.450    0.020
 TA9      CAA    CAD       single      1.524    0.020
 TA9      CAA    NAW       single      1.450    0.020
 TA9      CAB    CAA       single      1.524    0.020
 TA9      NAW    CAE       single      1.450    0.020
 TA9      CAU    CAE       single      1.524    0.020
 TA9      CAE    CAG       single      1.524    0.020
 TA9      OAX    CAG       single      1.432    0.020
 TA9      CAG    CAF       single      1.524    0.020
 TA9      OAY    CAF       single      1.432    0.020
 TA9      CAF    CAB       single      1.524    0.020
 TA9      OBA    CAB       single      1.432    0.020
 TA9      HAS    CAS       single      1.083    0.020
 TA9      HAH    CAH       single      1.083    0.020
 TA9      HAC    CAC       single      1.083    0.020
 TA9      HAR    CAR       single      1.083    0.020
 TA9      HAO    CAO       single      1.083    0.020
 TA9      HAT    CAT       single      1.083    0.020
 TA9      HAP    CAP       single      1.083    0.020
 TA9      HAV    NAV       single      1.010    0.020
 TA9      HAD1   CAD       single      1.092    0.020
 TA9      HAD2   CAD       single      1.092    0.020
 TA9      HAA    CAA       single      1.099    0.020
 TA9      HAW    NAW       single      1.010    0.020
 TA9      HAB    CAB       single      1.099    0.020
 TA9      HAE    CAE       single      1.099    0.020
 TA9      HAU1   CAU       single      1.059    0.020
 TA9      HAU2   CAU       single      1.059    0.020
 TA9      HAU3   CAU       single      1.059    0.020
 TA9      HAG    CAG       single      1.099    0.020
 TA9      HAX    OAX       single      0.967    0.020
 TA9      HAF    CAF       single      1.099    0.020
 TA9      HAY    OAY       single      0.967    0.020
 TA9      HBA    OBA       single      0.967    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
 TA9      OAZ    CAI    NAV     123.000    3.000
 TA9      OAZ    CAI    CAJ     120.500    3.000
 TA9      NAV    CAI    CAJ     120.000    3.000
 TA9      CAI    NAV    HAV     120.000    3.000
 TA9      CAI    NAV    CAD     121.500    3.000
 TA9      HAV    NAV    CAD     118.500    3.000
 TA9      NAV    CAD    HAD1    109.470    3.000
 TA9      NAV    CAD    HAD2    109.470    3.000
 TA9      NAV    CAD    CAA     110.000    3.000
 TA9      HAD1   CAD    HAD2    107.900    3.000
 TA9      HAD1   CAD    CAA     109.470    3.000
 TA9      HAD2   CAD    CAA     109.470    3.000
 TA9      CAD    CAA    HAA     108.340    3.000
 TA9      CAD    CAA    CAB     111.000    3.000
 TA9      CAD    CAA    NAW     110.000    3.000
 TA9      HAA    CAA    CAB     108.340    3.000
 TA9      HAA    CAA    NAW     108.550    3.000
 TA9      CAB    CAA    NAW     110.000    3.000
 TA9      CAA    CAB    HAB     108.340    3.000
 TA9      CAA    CAB    OBA     109.470    3.000
 TA9      CAA    CAB    CAF     111.000    3.000
 TA9      HAB    CAB    OBA     109.470    3.000
 TA9      HAB    CAB    CAF     108.340    3.000
 TA9      OBA    CAB    CAF     109.470    3.000
 TA9      CAB    OBA    HBA     109.470    3.000
 TA9      CAB    CAF    HAF     108.340    3.000
 TA9      CAB    CAF    OAY     109.470    3.000
 TA9      CAB    CAF    CAG     111.000    3.000
 TA9      HAF    CAF    OAY     109.470    3.000
 TA9      HAF    CAF    CAG     108.340    3.000
 TA9      OAY    CAF    CAG     109.470    3.000
 TA9      CAF    OAY    HAY     109.470    3.000
 TA9      CAF    CAG    HAG     108.340    3.000
 TA9      CAF    CAG    OAX     109.470    3.000
 TA9      CAF    CAG    CAE     111.000    3.000
 TA9      HAG    CAG    OAX     109.470    3.000
 TA9      HAG    CAG    CAE     108.340    3.000
 TA9      OAX    CAG    CAE     109.470    3.000
 TA9      CAG    OAX    HAX     109.470    3.000
 TA9      CAG    CAE    HAE     108.340    3.000
 TA9      CAG    CAE    CAU     111.000    3.000
 TA9      CAG    CAE    NAW     110.000    3.000
 TA9      HAE    CAE    CAU     108.340    3.000
 TA9      HAE    CAE    NAW     108.550    3.000
 TA9      CAU    CAE    NAW     110.000    3.000
 TA9      CAE    CAU    HAU3    109.470    3.000
 TA9      CAE    CAU    HAU2    109.470    3.000
 TA9      CAE    CAU    HAU1    109.470    3.000
 TA9      HAU3   CAU    HAU2    109.470    3.000
 TA9      HAU3   CAU    HAU1    109.470    3.000
 TA9      HAU2   CAU    HAU1    109.470    3.000
 TA9      CAE    NAW    HAW     118.500    3.000
 TA9      CAE    NAW    CAA     120.000    3.000
 TA9      HAW    NAW    CAA     118.500    3.000
 TA9      CAI    CAJ    CAK     120.000    3.000
 TA9      CAI    CAJ    CAP     120.000    3.000
 TA9      CAK    CAJ    CAP     120.000    3.000
 TA9      CAJ    CAK    CAQ     132.000    3.000
 TA9      CAJ    CAK    CAL     120.000    3.000
 TA9      CAQ    CAK    CAL     108.000    3.000
 TA9      CAJ    CAP    HAP     120.000    3.000
 TA9      CAJ    CAP    CAT     120.000    3.000
 TA9      HAP    CAP    CAT     120.000    3.000
 TA9      CAP    CAT    HAT     120.000    3.000
 TA9      CAP    CAT    CAO     120.000    3.000
 TA9      HAT    CAT    CAO     120.000    3.000
 TA9      CAT    CAO    HAO     120.000    3.000
 TA9      CAT    CAO    CAL     120.000    3.000
 TA9      HAO    CAO    CAL     120.000    3.000
 TA9      CAO    CAL    CAM     120.000    3.000
 TA9      CAO    CAL    CAK     120.000    3.000
 TA9      CAM    CAL    CAK     120.000    3.000
 TA9      CAL    CAM    CAN     120.000    3.000
 TA9      CAL    CAM    CAR     120.000    3.000
 TA9      CAN    CAM    CAR     120.000    3.000
 TA9      CAM    CAN    CAQ     108.000    3.000
 TA9      CAM    CAN    CAS     120.000    3.000
 TA9      CAQ    CAN    CAS     126.000    3.000
 TA9      CAN    CAQ    OBB     108.000    3.000
 TA9      CAN    CAQ    CAK     108.000    3.000
 TA9      OBB    CAQ    CAK     108.000    3.000
 TA9      CAM    CAR    HAR     120.000    3.000
 TA9      CAM    CAR    CAC     120.000    3.000
 TA9      HAR    CAR    CAC     120.000    3.000
 TA9      CAR    CAC    HAC     120.000    3.000
 TA9      CAR    CAC    CAH     120.000    3.000
 TA9      HAC    CAC    CAH     120.000    3.000
 TA9      CAC    CAH    HAH     120.000    3.000
 TA9      CAC    CAH    CAS     120.000    3.000
 TA9      HAH    CAH    CAS     120.000    3.000
 TA9      CAH    CAS    HAS     120.000    3.000
 TA9      CAH    CAS    CAN     120.000    3.000
 TA9      HAS    CAS    CAN     120.000    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 TA9      CONST_1  OAZ    CAI    NAV    CAD        0.000    0.000   0
 TA9      var_1    CAI    NAV    CAD    CAA     -179.974   20.000   3
 TA9      var_2    NAV    CAD    CAA    CAB      175.054   20.000   3
 TA9      var_3    CAD    CAA    NAW    CAE      180.000   20.000   3
 TA9      var_4    CAD    CAA    CAB    CAF      180.000   20.000   3
 TA9      var_5    CAA    CAB    OBA    HBA      179.961   20.000   1
 TA9      var_6    CAA    CAB    CAF    CAG       60.000   20.000   3
 TA9      var_7    CAB    CAF    OAY    HAY     -179.655   20.000   1
 TA9      var_8    CAB    CAF    CAG    CAE      -60.000   20.000   3
 TA9      var_9    CAF    CAG    OAX    HAX       60.216   20.000   1
 TA9      var_10   CAF    CAG    CAE    NAW       60.000   20.000   3
 TA9      var_11   CAG    CAE    CAU    HAU1     -60.081   20.000   3
 TA9      var_12   CAG    CAE    NAW    CAA      -60.000   20.000   3
 TA9      var_13   OAZ    CAI    CAJ    CAP      179.876   20.000   1
 TA9      CONST_2  CAI    CAJ    CAK    CAQ        0.000    0.000   0
 TA9      CONST_3  CAJ    CAK    CAQ    CAN      180.000    0.000   0
 TA9      CONST_4  CAJ    CAK    CAL    CAO        0.000    0.000   0
 TA9      CONST_5  CAI    CAJ    CAP    CAT      180.000    0.000   0
 TA9      CONST_6  CAJ    CAP    CAT    CAO        0.000    0.000   0
 TA9      CONST_7  CAP    CAT    CAO    CAL        0.000    0.000   0
 TA9      CONST_8  CAT    CAO    CAL    CAM      180.000    0.000   0
 TA9      CONST_9  CAO    CAL    CAM    CAR        0.000    0.000   0
 TA9      CONST_10 CAL    CAM    CAN    CAQ        0.000    0.000   0
 TA9      CONST_11 CAM    CAN    CAS    CAH        0.000    0.000   0
 TA9      CONST_12 CAM    CAN    CAQ    OBB      180.000    0.000   0
 TA9      CONST_13 CAL    CAM    CAR    CAC      180.000    0.000   0
 TA9      CONST_14 CAM    CAR    CAC    CAH        0.000    0.000   0
 TA9      CONST_15 CAR    CAC    CAH    CAS        0.000    0.000   0
 TA9      CONST_16 CAC    CAH    CAS    CAN        0.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TA9      chir_01  CAA    CAD    NAW    CAB       negativ
 TA9      chir_02  CAE    NAW    CAU    CAG       negativ
 TA9      chir_03  CAG    CAE    OAX    CAF       negativ
 TA9      chir_04  CAF    CAG    OAY    CAB       negativ
 TA9      chir_05  CAB    CAA    CAF    OBA       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
 TA9      plan-1    CAK       0.020
 TA9      plan-1    CAQ       0.020
 TA9      plan-1    CAL       0.020
 TA9      plan-1    CAJ       0.020
 TA9      plan-1    CAO       0.020
 TA9      plan-1    CAT       0.020
 TA9      plan-1    CAP       0.020
 TA9      plan-1    OBB       0.020
 TA9      plan-1    CAN       0.020
 TA9      plan-1    CAS       0.020
 TA9      plan-1    CAM       0.020
 TA9      plan-1    CAH       0.020
 TA9      plan-1    CAC       0.020
 TA9      plan-1    CAR       0.020
 TA9      plan-1    HAS       0.020
 TA9      plan-1    HAH       0.020
 TA9      plan-1    HAC       0.020
 TA9      plan-1    HAR       0.020
 TA9      plan-1    HAO       0.020
 TA9      plan-1    HAT       0.020
 TA9      plan-1    HAP       0.020
 TA9      plan-1    CAI       0.020
 TA9      plan-2    CAI       0.020
 TA9      plan-2    CAJ       0.020
 TA9      plan-2    OAZ       0.020
 TA9      plan-2    NAV       0.020
 TA9      plan-2    HAV       0.020
 TA9      plan-3    NAV       0.020
 TA9      plan-3    CAI       0.020
 TA9      plan-3    CAD       0.020
 TA9      plan-3    HAV       0.020
 TA9      plan-4    NAW       0.020
 TA9      plan-4    CAA       0.020
 TA9      plan-4    CAE       0.020
 TA9      plan-4    HAW       0.020
# ------------------------------------------------------
