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
XNW      XNW '"(1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4' non-polymer        39  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XNW
#
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
 XNW           OAB    O    OC       -0.500      0.000    0.000    0.000
 XNW           CAO    C    C         0.000     -0.091    0.646    1.068
 XNW           OAD    O    OC       -0.500      0.832    0.591    1.911
 XNW           CAV    C    CT        0.000     -1.311    1.489    1.337
 XNW           OAG    O    OH1       0.000     -1.616    1.452    2.732
 XNW           HAG    H    H         0.000     -0.866    1.800    3.234
 XNW           CAM    C    CH2       0.000     -1.037    2.932    0.912
 XNW           HAM1   H    H         0.000     -0.865    2.964   -0.166
 XNW           HAM2   H    H         0.000     -0.150    3.300    1.432
 XNW           CAS    C    CH1       0.000     -2.237    3.812    1.263
 XNW           HAS    H    H         0.000     -2.450    3.729    2.338
 XNW           OAE    O    OH1       0.000     -1.943    5.172    0.939
 XNW           HAE    H    H         0.000     -2.702    5.728    1.162
 XNW           CAT    C    CH1       0.000     -3.460    3.350    0.463
 XNW           HAT    H    H         0.000     -3.285    3.518   -0.609
 XNW           OAF    O    OH1       0.000     -4.614    4.081    0.883
 XNW           HAF    H    H         0.000     -5.386    3.777    0.387
 XNW           CAP    C    C         0.000     -3.672    1.875    0.719
 XNW           OAC    O    O         0.000     -4.752    1.454    1.059
 XNW           CAU    C    CH1       0.000     -2.498    0.938    0.540
 XNW           HAU    H    H         0.000     -2.232    0.878   -0.525
 XNW           CAL    C    CH2       0.000     -2.865   -0.453    1.058
 XNW           HAL1   H    H         0.000     -3.243   -0.372    2.080
 XNW           HAL2   H    H         0.000     -1.979   -1.090    1.048
 XNW           CAQ    C    CR6       0.000     -3.927   -1.054    0.175
 XNW           CAI    C    CR16      0.000     -3.572   -1.668   -1.012
 XNW           HAI    H    H         0.000     -2.530   -1.717   -1.305
 XNW           CAK    C    CR16      0.000     -4.544   -2.221   -1.824
 XNW           HAK    H    H         0.000     -4.264   -2.701   -2.753
 XNW           CAH    C    CR16      0.000     -5.256   -0.986    0.549
 XNW           HAH    H    H         0.000     -5.533   -0.501    1.477
 XNW           CAJ    C    CR16      0.000     -6.233   -1.537   -0.259
 XNW           HAJ    H    H         0.000     -7.274   -1.484    0.035
 XNW           CAR    C    CR6       0.000     -5.877   -2.159   -1.448
 XNW           OAN    O    O2        0.000     -6.836   -2.701   -2.244
 XNW           CAA    C    CH3       0.000     -8.188   -2.601   -1.794
 XNW           HAA3   H    H         0.000     -8.830   -3.059   -2.500
 XNW           HAA2   H    H         0.000     -8.287   -3.089   -0.859
 XNW           HAA1   H    H         0.000     -8.450   -1.580   -1.688
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
 XNW      OAB    n/a    CAO    START
 XNW      CAO    OAB    CAV    .
 XNW      OAD    CAO    .      .
 XNW      CAV    CAO    CAU    .
 XNW      OAG    CAV    HAG    .
 XNW      HAG    OAG    .      .
 XNW      CAM    CAV    CAS    .
 XNW      HAM1   CAM    .      .
 XNW      HAM2   CAM    .      .
 XNW      CAS    CAM    CAT    .
 XNW      HAS    CAS    .      .
 XNW      OAE    CAS    HAE    .
 XNW      HAE    OAE    .      .
 XNW      CAT    CAS    CAP    .
 XNW      HAT    CAT    .      .
 XNW      OAF    CAT    HAF    .
 XNW      HAF    OAF    .      .
 XNW      CAP    CAT    OAC    .
 XNW      OAC    CAP    .      .
 XNW      CAU    CAV    CAL    .
 XNW      HAU    CAU    .      .
 XNW      CAL    CAU    CAQ    .
 XNW      HAL1   CAL    .      .
 XNW      HAL2   CAL    .      .
 XNW      CAQ    CAL    CAH    .
 XNW      CAI    CAQ    CAK    .
 XNW      HAI    CAI    .      .
 XNW      CAK    CAI    HAK    .
 XNW      HAK    CAK    .      .
 XNW      CAH    CAQ    CAJ    .
 XNW      HAH    CAH    .      .
 XNW      CAJ    CAH    CAR    .
 XNW      HAJ    CAJ    .      .
 XNW      CAR    CAJ    OAN    .
 XNW      OAN    CAR    CAA    .
 XNW      CAA    OAN    HAA1   .
 XNW      HAA3   CAA    .      .
 XNW      HAA2   CAA    .      .
 XNW      HAA1   CAA    .      END
 XNW      CAR    CAK    .    ADD
 XNW      CAU    CAP    .    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
 XNW      CAA    OAN       single      1.426    0.020
 XNW      OAN    CAR       single      1.370    0.020
 XNW      CAR    CAK       single      1.390    0.020
 XNW      CAR    CAJ       double      1.390    0.020
 XNW      CAK    CAI       double      1.390    0.020
 XNW      CAI    CAQ       single      1.390    0.020
 XNW      CAJ    CAH       single      1.390    0.020
 XNW      CAH    CAQ       double      1.390    0.020
 XNW      CAQ    CAL       single      1.511    0.020
 XNW      CAL    CAU       single      1.524    0.020
 XNW      CAU    CAP       single      1.500    0.020
 XNW      CAU    CAV       single      1.524    0.020
 XNW      OAC    CAP       double      1.220    0.020
 XNW      CAP    CAT       single      1.500    0.020
 XNW      OAF    CAT       single      1.432    0.020
 XNW      CAT    CAS       single      1.524    0.020
 XNW      OAE    CAS       single      1.432    0.020
 XNW      CAS    CAM       single      1.524    0.020
 XNW      CAM    CAV       single      1.524    0.020
 XNW      CAV    CAO       single      1.507    0.020
 XNW      OAG    CAV       single      1.432    0.020
 XNW      OAD    CAO       deloc       1.250    0.020
 XNW      CAO    OAB       deloc       1.250    0.020
 XNW      HAA1   CAA       single      1.059    0.020
 XNW      HAA2   CAA       single      1.059    0.020
 XNW      HAA3   CAA       single      1.059    0.020
 XNW      HAK    CAK       single      1.083    0.020
 XNW      HAJ    CAJ       single      1.083    0.020
 XNW      HAI    CAI       single      1.083    0.020
 XNW      HAH    CAH       single      1.083    0.020
 XNW      HAL1   CAL       single      1.092    0.020
 XNW      HAL2   CAL       single      1.092    0.020
 XNW      HAU    CAU       single      1.099    0.020
 XNW      HAT    CAT       single      1.099    0.020
 XNW      HAF    OAF       single      0.967    0.020
 XNW      HAS    CAS       single      1.099    0.020
 XNW      HAE    OAE       single      0.967    0.020
 XNW      HAM1   CAM       single      1.092    0.020
 XNW      HAM2   CAM       single      1.092    0.020
 XNW      HAG    OAG       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
 XNW      OAB    CAO    OAD     123.000    3.000
 XNW      OAB    CAO    CAV     118.500    3.000
 XNW      OAD    CAO    CAV     118.500    3.000
 XNW      CAO    CAV    CAM     109.470    3.000
 XNW      CAO    CAV    OAG     109.470    3.000
 XNW      CAO    CAV    CAU     109.470    3.000
 XNW      CAM    CAV    OAG     109.470    3.000
 XNW      CAM    CAV    CAU     111.000    3.000
 XNW      OAG    CAV    CAU     109.470    3.000
 XNW      CAV    CAM    HAM1    109.470    3.000
 XNW      CAV    CAM    HAM2    109.470    3.000
 XNW      CAV    CAM    CAS     111.000    3.000
 XNW      HAM1   CAM    HAM2    107.900    3.000
 XNW      HAM1   CAM    CAS     109.470    3.000
 XNW      HAM2   CAM    CAS     109.470    3.000
 XNW      CAM    CAS    HAS     108.340    3.000
 XNW      CAM    CAS    OAE     109.470    3.000
 XNW      CAM    CAS    CAT     111.000    3.000
 XNW      HAS    CAS    OAE     109.470    3.000
 XNW      HAS    CAS    CAT     108.340    3.000
 XNW      OAE    CAS    CAT     109.470    3.000
 XNW      CAS    OAE    HAE     109.470    3.000
 XNW      CAS    CAT    HAT     108.340    3.000
 XNW      CAS    CAT    OAF     109.470    3.000
 XNW      CAS    CAT    CAP     109.470    3.000
 XNW      HAT    CAT    OAF     109.470    3.000
 XNW      HAT    CAT    CAP     108.810    3.000
 XNW      OAF    CAT    CAP     109.470    3.000
 XNW      CAT    OAF    HAF     109.470    3.000
 XNW      CAT    CAP    OAC     120.500    3.000
 XNW      CAT    CAP    CAU     120.000    3.000
 XNW      OAC    CAP    CAU     120.500    3.000
 XNW      CAV    OAG    HAG     109.470    3.000
 XNW      CAV    CAU    HAU     108.340    3.000
 XNW      CAV    CAU    CAL     111.000    3.000
 XNW      CAV    CAU    CAP     109.470    3.000
 XNW      HAU    CAU    CAL     108.340    3.000
 XNW      HAU    CAU    CAP     108.810    3.000
 XNW      CAL    CAU    CAP     109.470    3.000
 XNW      CAU    CAL    HAL1    109.470    3.000
 XNW      CAU    CAL    HAL2    109.470    3.000
 XNW      CAU    CAL    CAQ     109.470    3.000
 XNW      HAL1   CAL    HAL2    107.900    3.000
 XNW      HAL1   CAL    CAQ     109.470    3.000
 XNW      HAL2   CAL    CAQ     109.470    3.000
 XNW      CAL    CAQ    CAI     120.000    3.000
 XNW      CAL    CAQ    CAH     120.000    3.000
 XNW      CAI    CAQ    CAH     120.000    3.000
 XNW      CAQ    CAI    HAI     120.000    3.000
 XNW      CAQ    CAI    CAK     120.000    3.000
 XNW      HAI    CAI    CAK     120.000    3.000
 XNW      CAI    CAK    HAK     120.000    3.000
 XNW      CAI    CAK    CAR     120.000    3.000
 XNW      HAK    CAK    CAR     120.000    3.000
 XNW      CAQ    CAH    HAH     120.000    3.000
 XNW      CAQ    CAH    CAJ     120.000    3.000
 XNW      HAH    CAH    CAJ     120.000    3.000
 XNW      CAH    CAJ    HAJ     120.000    3.000
 XNW      CAH    CAJ    CAR     120.000    3.000
 XNW      HAJ    CAJ    CAR     120.000    3.000
 XNW      CAJ    CAR    OAN     120.000    3.000
 XNW      CAJ    CAR    CAK     120.000    3.000
 XNW      OAN    CAR    CAK     120.000    3.000
 XNW      CAR    OAN    CAA     120.000    3.000
 XNW      OAN    CAA    HAA3    109.470    3.000
 XNW      OAN    CAA    HAA2    109.470    3.000
 XNW      OAN    CAA    HAA1    109.470    3.000
 XNW      HAA3   CAA    HAA2    109.470    3.000
 XNW      HAA3   CAA    HAA1    109.470    3.000
 XNW      HAA2   CAA    HAA1    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
 XNW      var_1    OAB    CAO    CAV    CAU       25.007   20.000   1
 XNW      var_2    CAO    CAV    CAM    CAS      180.000   20.000   1
 XNW      var_3    CAV    CAM    CAS    CAT      -60.000   20.000   3
 XNW      var_4    CAM    CAS    OAE    HAE      179.976   20.000   1
 XNW      var_5    CAM    CAS    CAT    CAP       60.000   20.000   3
 XNW      var_6    CAS    CAT    OAF    HAF     -179.061   20.000   1
 XNW      var_7    CAS    CAT    CAP    OAC      120.000   20.000   3
 XNW      var_8    CAO    CAV    OAG    HAG       60.004   20.000   1
 XNW      var_9    CAO    CAV    CAU    CAL       60.000   20.000   1
 XNW      var_10   CAV    CAU    CAP    CAT       60.000   20.000   3
 XNW      var_11   CAV    CAU    CAL    CAQ     -173.685   20.000   3
 XNW      var_12   CAU    CAL    CAQ    CAH      -97.877   20.000   2
 XNW      CONST_1  CAL    CAQ    CAI    CAK      180.000    0.000   0
 XNW      CONST_2  CAQ    CAI    CAK    CAR        0.000    0.000   0
 XNW      CONST_3  CAL    CAQ    CAH    CAJ      180.000    0.000   0
 XNW      CONST_4  CAQ    CAH    CAJ    CAR        0.000    0.000   0
 XNW      CONST_5  CAH    CAJ    CAR    OAN      180.000    0.000   0
 XNW      CONST_6  CAJ    CAR    CAK    CAI        0.000    0.000   0
 XNW      var_13   CAJ    CAR    OAN    CAA       -0.236   20.000   1
 XNW      var_14   CAR    OAN    CAA    HAA1      59.958   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
 XNW      chir_01  CAU    CAL    CAP    CAV       negativ
 XNW      chir_02  CAT    CAP    OAF    CAS       negativ
 XNW      chir_03  CAS    CAT    OAE    CAM       positiv
 XNW      chir_04  CAV    CAU    CAM    CAO       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
 XNW      plan-1    CAR       0.020
 XNW      plan-1    OAN       0.020
 XNW      plan-1    CAK       0.020
 XNW      plan-1    CAJ       0.020
 XNW      plan-1    CAI       0.020
 XNW      plan-1    CAH       0.020
 XNW      plan-1    CAQ       0.020
 XNW      plan-1    HAK       0.020
 XNW      plan-1    HAI       0.020
 XNW      plan-1    HAJ       0.020
 XNW      plan-1    HAH       0.020
 XNW      plan-1    CAL       0.020
 XNW      plan-2    CAP       0.020
 XNW      plan-2    CAU       0.020
 XNW      plan-2    OAC       0.020
 XNW      plan-2    CAT       0.020
 XNW      plan-3    CAO       0.020
 XNW      plan-3    CAV       0.020
 XNW      plan-3    OAD       0.020
 XNW      plan-3    OAB       0.020
# ------------------------------------------------------
