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
CB6      CB6 '"(1R,4S,5R)-1,4,5-trihydroxy-3-[(5-m' non-polymer        41  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CB6
#
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
 CB6           OAB    O    OC       -0.500      0.000    0.000    0.000
 CB6           CAP    C    C         0.000     -0.559    0.837   -0.743
 CB6           OAC    O    OC       -0.500     -0.334    0.830   -1.973
 CB6           CAX    C    CT        0.000     -1.502    1.856   -0.156
 CB6           CAG    C    C1        0.000     -2.872    1.255   -0.040
 CB6           HAG    H    H         0.000     -2.953    0.243    0.321
 CB6           OAF    O    OH1       0.000     -1.041    2.236    1.142
 CB6           HAF    H    H         0.000     -1.005    1.456    1.712
 CB6           CAM    C    CH2       0.000     -1.542    3.091   -1.058
 CB6           HAM1   H    H         0.000     -1.714    2.789   -2.093
 CB6           HAM2   H    H         0.000     -0.597    3.632   -0.990
 CB6           CAV    C    CH1       0.000     -2.687    3.997   -0.591
 CB6           HAV    H    H         0.000     -2.594    4.186    0.488
 CB6           OAD    O    OH1       0.000     -2.642    5.235   -1.304
 CB6           HAD    H    H         0.000     -3.365    5.804   -1.007
 CB6           CAW    C    CH1       0.000     -4.013    3.287   -0.879
 CB6           HAW    H    H         0.000     -4.186    3.262   -1.964
 CB6           OAE    O    OH1       0.000     -5.077    4.000   -0.246
 CB6           HAE    H    H         0.000     -5.916    3.558   -0.433
 CB6           CAQ    C    C         0.000     -3.970    1.884   -0.349
 CB6           OAN    O    O2        0.000     -5.147    1.227   -0.189
 CB6           CAL    C    CH2       0.000     -5.081   -0.110    0.312
 CB6           HAL1   H    H         0.000     -4.609   -0.106    1.296
 CB6           HAL2   H    H         0.000     -4.491   -0.725   -0.371
 CB6           CAS    C    CR5       0.000     -6.474   -0.674    0.422
 CB6           CAK    C    CR15      0.000     -7.089   -1.330   -0.542
 CB6           HAK    H    H         0.000     -6.630   -1.517   -1.505
 CB6           SAO    S    S2        0.000     -7.482   -0.541    1.851
 CB6           CAU    C    CR56      0.000     -8.798   -1.423    1.086
 CB6           CAT    C    CR56      0.000     -8.431   -1.783   -0.213
 CB6           CAJ    C    CR16      0.000    -10.059   -1.777    1.574
 CB6           HAJ    H    H         0.000    -10.347   -1.498    2.581
 CB6           CAR    C    CR16      0.000    -10.936   -2.479    0.780
 CB6           HAR    H    H         0.000    -11.911   -2.751    1.163
 CB6           CAH    C    CR6       0.000    -10.574   -2.838   -0.511
 CB6           CAA    C    CH3       0.000    -11.543   -3.606   -1.372
 CB6           HAA3   H    H         0.000    -12.534   -3.350   -1.101
 CB6           HAA2   H    H         0.000    -11.381   -3.362   -2.389
 CB6           HAA1   H    H         0.000    -11.395   -4.645   -1.230
 CB6           CAI    C    CR16      0.000     -9.351   -2.504   -1.006
 CB6           HAI    H    H         0.000     -9.082   -2.793   -2.014
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
 CB6      OAB    n/a    CAP    START
 CB6      CAP    OAB    CAX    .
 CB6      OAC    CAP    .      .
 CB6      CAX    CAP    CAM    .
 CB6      CAG    CAX    HAG    .
 CB6      HAG    CAG    .      .
 CB6      OAF    CAX    HAF    .
 CB6      HAF    OAF    .      .
 CB6      CAM    CAX    CAV    .
 CB6      HAM1   CAM    .      .
 CB6      HAM2   CAM    .      .
 CB6      CAV    CAM    CAW    .
 CB6      HAV    CAV    .      .
 CB6      OAD    CAV    HAD    .
 CB6      HAD    OAD    .      .
 CB6      CAW    CAV    CAQ    .
 CB6      HAW    CAW    .      .
 CB6      OAE    CAW    HAE    .
 CB6      HAE    OAE    .      .
 CB6      CAQ    CAW    OAN    .
 CB6      OAN    CAQ    CAL    .
 CB6      CAL    OAN    CAS    .
 CB6      HAL1   CAL    .      .
 CB6      HAL2   CAL    .      .
 CB6      CAS    CAL    SAO    .
 CB6      CAK    CAS    HAK    .
 CB6      HAK    CAK    .      .
 CB6      SAO    CAS    CAU    .
 CB6      CAU    SAO    CAJ    .
 CB6      CAT    CAU    .      .
 CB6      CAJ    CAU    CAR    .
 CB6      HAJ    CAJ    .      .
 CB6      CAR    CAJ    CAH    .
 CB6      HAR    CAR    .      .
 CB6      CAH    CAR    CAI    .
 CB6      CAA    CAH    HAA1   .
 CB6      HAA3   CAA    .      .
 CB6      HAA2   CAA    .      .
 CB6      HAA1   CAA    .      .
 CB6      CAI    CAH    HAI    .
 CB6      HAI    CAI    .      END
 CB6      CAK    CAT    .    ADD
 CB6      CAT    CAI    .    ADD
 CB6      CAQ    CAG    .    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
 CB6      CAK    CAT       single      1.440    0.020
 CB6      CAK    CAS       double      1.387    0.020
 CB6      CAT    CAI       single      1.390    0.020
 CB6      CAT    CAU       double      1.490    0.020
 CB6      CAI    CAH       double      1.390    0.020
 CB6      CAH    CAR       single      1.390    0.020
 CB6      CAA    CAH       single      1.506    0.020
 CB6      CAR    CAJ       double      1.390    0.020
 CB6      CAJ    CAU       single      1.390    0.020
 CB6      CAU    SAO       single      1.695    0.020
 CB6      SAO    CAS       single      1.745    0.020
 CB6      CAS    CAL       single      1.510    0.020
 CB6      CAL    OAN       single      1.426    0.020
 CB6      OAN    CAQ       single      1.454    0.020
 CB6      CAQ    CAG       double      1.340    0.020
 CB6      CAQ    CAW       single      1.500    0.020
 CB6      CAG    CAX       single      1.510    0.020
 CB6      CAX    CAP       single      1.507    0.020
 CB6      OAF    CAX       single      1.432    0.020
 CB6      CAM    CAX       single      1.524    0.020
 CB6      OAC    CAP       deloc       1.250    0.020
 CB6      CAP    OAB       deloc       1.250    0.020
 CB6      CAV    CAM       single      1.524    0.020
 CB6      OAD    CAV       single      1.432    0.020
 CB6      CAW    CAV       single      1.524    0.020
 CB6      OAE    CAW       single      1.432    0.020
 CB6      HAK    CAK       single      1.083    0.020
 CB6      HAI    CAI       single      1.083    0.020
 CB6      HAR    CAR       single      1.083    0.020
 CB6      HAA1   CAA       single      1.059    0.020
 CB6      HAA2   CAA       single      1.059    0.020
 CB6      HAA3   CAA       single      1.059    0.020
 CB6      HAJ    CAJ       single      1.083    0.020
 CB6      HAL1   CAL       single      1.092    0.020
 CB6      HAL2   CAL       single      1.092    0.020
 CB6      HAG    CAG       single      1.077    0.020
 CB6      HAW    CAW       single      1.099    0.020
 CB6      HAF    OAF       single      0.967    0.020
 CB6      HAM1   CAM       single      1.092    0.020
 CB6      HAM2   CAM       single      1.092    0.020
 CB6      HAV    CAV       single      1.099    0.020
 CB6      HAD    OAD       single      0.967    0.020
 CB6      HAE    OAE       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
 CB6      OAB    CAP    OAC     123.000    3.000
 CB6      OAB    CAP    CAX     118.500    3.000
 CB6      OAC    CAP    CAX     118.500    3.000
 CB6      CAP    CAX    CAG     109.500    3.000
 CB6      CAP    CAX    OAF     109.470    3.000
 CB6      CAP    CAX    CAM     109.470    3.000
 CB6      CAG    CAX    OAF     109.470    3.000
 CB6      CAG    CAX    CAM     109.470    3.000
 CB6      OAF    CAX    CAM     109.470    3.000
 CB6      CAX    CAG    HAG     120.000    3.000
 CB6      CAX    CAG    CAQ     120.500    3.000
 CB6      HAG    CAG    CAQ     120.000    3.000
 CB6      CAX    OAF    HAF     109.470    3.000
 CB6      CAX    CAM    HAM1    109.470    3.000
 CB6      CAX    CAM    HAM2    109.470    3.000
 CB6      CAX    CAM    CAV     111.000    3.000
 CB6      HAM1   CAM    HAM2    107.900    3.000
 CB6      HAM1   CAM    CAV     109.470    3.000
 CB6      HAM2   CAM    CAV     109.470    3.000
 CB6      CAM    CAV    HAV     108.340    3.000
 CB6      CAM    CAV    OAD     109.470    3.000
 CB6      CAM    CAV    CAW     111.000    3.000
 CB6      HAV    CAV    OAD     109.470    3.000
 CB6      HAV    CAV    CAW     108.340    3.000
 CB6      OAD    CAV    CAW     109.470    3.000
 CB6      CAV    OAD    HAD     109.470    3.000
 CB6      CAV    CAW    HAW     108.340    3.000
 CB6      CAV    CAW    OAE     109.470    3.000
 CB6      CAV    CAW    CAQ     109.470    3.000
 CB6      HAW    CAW    OAE     109.470    3.000
 CB6      HAW    CAW    CAQ     108.810    3.000
 CB6      OAE    CAW    CAQ     109.470    3.000
 CB6      CAW    OAE    HAE     109.470    3.000
 CB6      CAW    CAQ    OAN     120.000    3.000
 CB6      CAW    CAQ    CAG     120.000    3.000
 CB6      OAN    CAQ    CAG     120.000    3.000
 CB6      CAQ    OAN    CAL     120.000    3.000
 CB6      OAN    CAL    HAL1    109.470    3.000
 CB6      OAN    CAL    HAL2    109.470    3.000
 CB6      OAN    CAL    CAS     109.500    3.000
 CB6      HAL1   CAL    HAL2    107.900    3.000
 CB6      HAL1   CAL    CAS     109.470    3.000
 CB6      HAL2   CAL    CAS     109.470    3.000
 CB6      CAL    CAS    CAK     126.000    3.000
 CB6      CAL    CAS    SAO     108.000    3.000
 CB6      CAK    CAS    SAO     108.000    3.000
 CB6      CAS    CAK    HAK     126.000    3.000
 CB6      CAS    CAK    CAT     108.000    3.000
 CB6      HAK    CAK    CAT     108.000    3.000
 CB6      CAS    SAO    CAU      92.167    3.000
 CB6      SAO    CAU    CAT     120.000    3.000
 CB6      SAO    CAU    CAJ     120.000    3.000
 CB6      CAT    CAU    CAJ     120.000    3.000
 CB6      CAU    CAT    CAK     120.000    3.000
 CB6      CAU    CAT    CAI     120.000    3.000
 CB6      CAK    CAT    CAI     126.000    3.000
 CB6      CAU    CAJ    HAJ     120.000    3.000
 CB6      CAU    CAJ    CAR     120.000    3.000
 CB6      HAJ    CAJ    CAR     120.000    3.000
 CB6      CAJ    CAR    HAR     120.000    3.000
 CB6      CAJ    CAR    CAH     120.000    3.000
 CB6      HAR    CAR    CAH     120.000    3.000
 CB6      CAR    CAH    CAA     120.000    3.000
 CB6      CAR    CAH    CAI     120.000    3.000
 CB6      CAA    CAH    CAI     120.000    3.000
 CB6      CAH    CAA    HAA3    109.470    3.000
 CB6      CAH    CAA    HAA2    109.470    3.000
 CB6      CAH    CAA    HAA1    109.470    3.000
 CB6      HAA3   CAA    HAA2    109.470    3.000
 CB6      HAA3   CAA    HAA1    109.470    3.000
 CB6      HAA2   CAA    HAA1    109.470    3.000
 CB6      CAH    CAI    HAI     120.000    3.000
 CB6      CAH    CAI    CAT     120.000    3.000
 CB6      HAI    CAI    CAT     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
 CB6      var_1    OAB    CAP    CAX    CAM      154.307   20.000   1
 CB6      var_2    CAP    CAX    CAG    CAQ     -150.000   20.000   1
 CB6      var_3    CAP    CAX    OAF    HAF      -59.679   20.000   1
 CB6      var_4    CAP    CAX    CAM    CAV      180.000   20.000   1
 CB6      var_5    CAX    CAM    CAV    CAW      -60.000   20.000   3
 CB6      var_6    CAM    CAV    OAD    HAD     -179.980   20.000   1
 CB6      var_7    CAM    CAV    CAW    CAQ       60.000   20.000   3
 CB6      var_8    CAV    CAW    OAE    HAE      179.485   20.000   1
 CB6      var_9    CAV    CAW    CAQ    OAN      150.000   20.000   3
 CB6      var_10   CAW    CAQ    CAG    CAX        0.000   20.000   1
 CB6      var_11   CAW    CAQ    OAN    CAL      179.744   20.000   1
 CB6      var_12   CAQ    OAN    CAL    CAS     -179.986   20.000   1
 CB6      var_13   OAN    CAL    CAS    SAO      -90.019   20.000   2
 CB6      CONST_1  CAL    CAS    CAK    CAT      180.000    0.000   0
 CB6      CONST_2  CAS    CAK    CAT    CAU        0.000    0.000   0
 CB6      CONST_3  CAL    CAS    SAO    CAU      180.000    0.000   0
 CB6      CONST_4  CAS    SAO    CAU    CAJ      180.000    0.000   0
 CB6      CONST_5  SAO    CAU    CAT    CAK        0.000    0.000   0
 CB6      CONST_6  CAU    CAT    CAI    CAH        0.000    0.000   0
 CB6      CONST_7  SAO    CAU    CAJ    CAR      180.000    0.000   0
 CB6      CONST_8  CAU    CAJ    CAR    CAH        0.000    0.000   0
 CB6      CONST_9  CAJ    CAR    CAH    CAI        0.000    0.000   0
 CB6      var_14   CAR    CAH    CAA    HAA1     -90.044   20.000   1
 CB6      CONST_10 CAR    CAH    CAI    CAT        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
 CB6      chir_01  CAX    CAG    CAP    OAF       positiv
 CB6      chir_02  CAV    CAM    OAD    CAW       negativ
 CB6      chir_03  CAW    CAQ    CAV    OAE       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
 CB6      plan-1    CAK       0.020
 CB6      plan-1    CAT       0.020
 CB6      plan-1    CAS       0.020
 CB6      plan-1    HAK       0.020
 CB6      plan-1    SAO       0.020
 CB6      plan-1    CAI       0.020
 CB6      plan-1    CAU       0.020
 CB6      plan-1    CAH       0.020
 CB6      plan-1    CAR       0.020
 CB6      plan-1    CAJ       0.020
 CB6      plan-1    HAI       0.020
 CB6      plan-1    CAA       0.020
 CB6      plan-1    HAR       0.020
 CB6      plan-1    HAJ       0.020
 CB6      plan-1    CAL       0.020
 CB6      plan-2    CAQ       0.020
 CB6      plan-2    OAN       0.020
 CB6      plan-2    CAG       0.020
 CB6      plan-2    CAW       0.020
 CB6      plan-2    HAG       0.020
 CB6      plan-3    CAG       0.020
 CB6      plan-3    CAQ       0.020
 CB6      plan-3    CAX       0.020
 CB6      plan-3    HAG       0.020
 CB6      plan-4    CAP       0.020
 CB6      plan-4    CAX       0.020
 CB6      plan-4    OAC       0.020
 CB6      plan-4    OAB       0.020
# ------------------------------------------------------
