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
MIX      MIX '1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXY' non-polymer        60  32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MIX
#
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
 MIX           OAB    O    O         0.000      0.000    0.000    0.000
 MIX           CBB    C    CR6       0.000     -0.812   -0.898   -0.122
 MIX           CBD    C    CR66      0.000     -0.369   -2.304   -0.167
 MIX           CAX    C    CR6       0.000      0.929   -2.653    0.209
 MIX           OAF    O    OH1       0.000      1.798   -1.697    0.623
 MIX           HAF    H    H         0.000      1.722   -1.587    1.580
 MIX           CAH    C    CR16      0.000      1.330   -3.986    0.160
 MIX           HAH    H    H         0.000      2.337   -4.256    0.453
 MIX           CAG    C    CR16      0.000      0.455   -4.964   -0.259
 MIX           HAG    H    H         0.000      0.780   -5.997   -0.292
 MIX           CAW    C    CR6       0.000     -0.845   -4.636   -0.639
 MIX           OAE    O    OH1       0.000     -1.699   -5.606   -1.050
 MIX           HAE    H    H         0.000     -2.182   -5.952   -0.288
 MIX           CBC    C    CR66      0.000     -1.265   -3.305   -0.595
 MIX           CBA    C    CR6       0.000     -2.636   -2.937   -0.991
 MIX           OAA    O    O         0.000     -3.339   -3.730   -1.589
 MIX           CBF    C    CR66      0.000     -2.249   -0.593   -0.227
 MIX           CAZ    C    CR6       0.000     -2.733    0.678    0.091
 MIX           NAV    N    NH1       0.000     -1.859    1.670    0.510
 MIX           HAV    H    H         0.000     -0.889    1.449    0.681
 MIX           CAR    C    CH2       0.000     -2.343    3.039    0.704
 MIX           HAR1   H    H         0.000     -3.131    3.042    1.460
 MIX           HAR2   H    H         0.000     -2.744    3.419   -0.238
 MIX           CAP    C    CH2       0.000     -1.187    3.930    1.164
 MIX           HAP1   H    H         0.000     -0.400    3.925    0.407
 MIX           HAP2   H    H         0.000     -0.787    3.548    2.105
 MIX           NAT    N    NH1       0.000     -1.673    5.302    1.358
 MIX           HAT    H    H         0.000     -2.617    5.633    1.217
 MIX           CAN    C    CH2       0.000     -0.521    6.100    1.797
 MIX           HAN1   H    H         0.000      0.257    6.066    1.031
 MIX           HAN2   H    H         0.000     -0.129    5.689    2.730
 MIX           CAL    C    CH2       0.000     -0.957    7.549    2.020
 MIX           HAL1   H    H         0.000     -1.428    7.931    1.112
 MIX           HAL2   H    H         0.000     -0.084    8.159    2.260
 MIX           OAD    O    OH1       0.000     -1.890    7.604    3.101
 MIX           HAD    H    H         0.000     -2.166    8.520    3.242
 MIX           CAJ    C    CR16      0.000     -4.100    0.946   -0.015
 MIX           HAJ    H    H         0.000     -4.474    1.932    0.232
 MIX           CAI    C    CR16      0.000     -4.975   -0.030   -0.429
 MIX           HAI    H    H         0.000     -6.032    0.193   -0.505
 MIX           CBE    C    CR66      0.000     -3.147   -1.597   -0.648
 MIX           CAY    C    CR6       0.000     -4.511   -1.308   -0.752
 MIX           NAU    N    NH1       0.000     -5.401   -2.287   -1.169
 MIX           HAU    H    H         0.000     -5.067   -3.216   -1.380
 MIX           CAQ    C    CH2       0.000     -6.825   -1.972   -1.302
 MIX           HAQ1   H    H         0.000     -6.953   -1.169   -2.031
 MIX           HAQ2   H    H         0.000     -7.218   -1.651   -0.336
 MIX           CAO    C    CH2       0.000     -7.580   -3.217   -1.774
 MIX           HAO1   H    H         0.000     -7.450   -4.019   -1.045
 MIX           HAO2   H    H         0.000     -7.185   -3.537   -2.740
 MIX           NAS    N    NH1       0.000     -9.009   -2.901   -1.907
 MIX           HAS    H    H         0.000     -9.450   -2.012   -1.723
 MIX           CAM    C    CH2       0.000     -9.672   -4.131   -2.360
 MIX           HAM1   H    H         0.000     -9.514   -4.922   -1.624
 MIX           HAM2   H    H         0.000     -9.250   -4.440   -3.319
 MIX           CAK    C    CH2       0.000    -11.171   -3.874   -2.521
 MIX           HAK1   H    H         0.000    -11.575   -3.482   -1.585
 MIX           HAK2   H    H         0.000    -11.676   -4.809   -2.770
 MIX           OAC    O    OH1       0.000    -11.381   -2.923   -3.568
 MIX           HAC    H    H         0.000    -12.329   -2.760   -3.669
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
 MIX      OAB    n/a    CBB    START
 MIX      CBB    OAB    CBF    .
 MIX      CBD    CBB    CBC    .
 MIX      CAX    CBD    CAH    .
 MIX      OAF    CAX    HAF    .
 MIX      HAF    OAF    .      .
 MIX      CAH    CAX    CAG    .
 MIX      HAH    CAH    .      .
 MIX      CAG    CAH    CAW    .
 MIX      HAG    CAG    .      .
 MIX      CAW    CAG    OAE    .
 MIX      OAE    CAW    HAE    .
 MIX      HAE    OAE    .      .
 MIX      CBC    CBD    CBA    .
 MIX      CBA    CBC    OAA    .
 MIX      OAA    CBA    .      .
 MIX      CBF    CBB    CBE    .
 MIX      CAZ    CBF    CAJ    .
 MIX      NAV    CAZ    CAR    .
 MIX      HAV    NAV    .      .
 MIX      CAR    NAV    CAP    .
 MIX      HAR1   CAR    .      .
 MIX      HAR2   CAR    .      .
 MIX      CAP    CAR    NAT    .
 MIX      HAP1   CAP    .      .
 MIX      HAP2   CAP    .      .
 MIX      NAT    CAP    CAN    .
 MIX      HAT    NAT    .      .
 MIX      CAN    NAT    CAL    .
 MIX      HAN1   CAN    .      .
 MIX      HAN2   CAN    .      .
 MIX      CAL    CAN    OAD    .
 MIX      HAL1   CAL    .      .
 MIX      HAL2   CAL    .      .
 MIX      OAD    CAL    HAD    .
 MIX      HAD    OAD    .      .
 MIX      CAJ    CAZ    CAI    .
 MIX      HAJ    CAJ    .      .
 MIX      CAI    CAJ    HAI    .
 MIX      HAI    CAI    .      .
 MIX      CBE    CBF    CAY    .
 MIX      CAY    CBE    NAU    .
 MIX      NAU    CAY    CAQ    .
 MIX      HAU    NAU    .      .
 MIX      CAQ    NAU    CAO    .
 MIX      HAQ1   CAQ    .      .
 MIX      HAQ2   CAQ    .      .
 MIX      CAO    CAQ    NAS    .
 MIX      HAO1   CAO    .      .
 MIX      HAO2   CAO    .      .
 MIX      NAS    CAO    CAM    .
 MIX      HAS    NAS    .      .
 MIX      CAM    NAS    CAK    .
 MIX      HAM1   CAM    .      .
 MIX      HAM2   CAM    .      .
 MIX      CAK    CAM    OAC    .
 MIX      HAK1   CAK    .      .
 MIX      HAK2   CAK    .      .
 MIX      OAC    CAK    HAC    .
 MIX      HAC    OAC    .      END
 MIX      CAY    CAI    .    ADD
 MIX      CBE    CBA    .    ADD
 MIX      CBC    CAW    .    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
 MIX      OAC    CAK       single      1.432    0.020
 MIX      HAC    OAC       single      0.967    0.020
 MIX      CAK    CAM       single      1.524    0.020
 MIX      HAK1   CAK       single      1.092    0.020
 MIX      HAK2   CAK       single      1.092    0.020
 MIX      CAM    NAS       single      1.450    0.020
 MIX      HAM1   CAM       single      1.092    0.020
 MIX      HAM2   CAM       single      1.092    0.020
 MIX      NAS    CAO       single      1.450    0.020
 MIX      HAS    NAS       single      1.010    0.020
 MIX      CAO    CAQ       single      1.524    0.020
 MIX      HAO1   CAO       single      1.092    0.020
 MIX      HAO2   CAO       single      1.092    0.020
 MIX      CAQ    NAU       single      1.450    0.020
 MIX      HAQ1   CAQ       single      1.092    0.020
 MIX      HAQ2   CAQ       single      1.092    0.020
 MIX      NAU    CAY       single      1.350    0.020
 MIX      HAU    NAU       single      1.010    0.020
 MIX      CAY    CAI       double      1.390    0.020
 MIX      CAY    CBE       single      1.490    0.020
 MIX      CAI    CAJ       single      1.390    0.020
 MIX      HAI    CAI       single      1.083    0.020
 MIX      CAJ    CAZ       double      1.390    0.020
 MIX      HAJ    CAJ       single      1.083    0.020
 MIX      CBE    CBA       single      1.490    0.020
 MIX      CBE    CBF       double      1.490    0.020
 MIX      OAA    CBA       double      1.250    0.020
 MIX      CBA    CBC       single      1.490    0.020
 MIX      CBC    CAW       single      1.490    0.020
 MIX      CBC    CBD       double      1.490    0.020
 MIX      OAE    CAW       single      1.362    0.020
 MIX      CAW    CAG       double      1.390    0.020
 MIX      HAE    OAE       single      0.967    0.020
 MIX      CAG    CAH       single      1.390    0.020
 MIX      HAG    CAG       single      1.083    0.020
 MIX      CAH    CAX       double      1.390    0.020
 MIX      HAH    CAH       single      1.083    0.020
 MIX      OAF    CAX       single      1.362    0.020
 MIX      CAX    CBD       single      1.490    0.020
 MIX      HAF    OAF       single      0.967    0.020
 MIX      CBD    CBB       single      1.490    0.020
 MIX      CBB    OAB       double      1.250    0.020
 MIX      CBF    CBB       single      1.490    0.020
 MIX      CAZ    CBF       single      1.490    0.020
 MIX      NAV    CAZ       single      1.350    0.020
 MIX      CAR    NAV       single      1.450    0.020
 MIX      HAV    NAV       single      1.010    0.020
 MIX      CAP    CAR       single      1.524    0.020
 MIX      HAR1   CAR       single      1.092    0.020
 MIX      HAR2   CAR       single      1.092    0.020
 MIX      NAT    CAP       single      1.450    0.020
 MIX      HAP1   CAP       single      1.092    0.020
 MIX      HAP2   CAP       single      1.092    0.020
 MIX      CAN    NAT       single      1.450    0.020
 MIX      HAT    NAT       single      1.010    0.020
 MIX      CAL    CAN       single      1.524    0.020
 MIX      HAN1   CAN       single      1.092    0.020
 MIX      HAN2   CAN       single      1.092    0.020
 MIX      OAD    CAL       single      1.432    0.020
 MIX      HAL1   CAL       single      1.092    0.020
 MIX      HAL2   CAL       single      1.092    0.020
 MIX      HAD    OAD       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
 MIX      OAB    CBB    CBD     120.000    3.000
 MIX      OAB    CBB    CBF     120.000    3.000
 MIX      CBD    CBB    CBF     120.000    3.000
 MIX      CBB    CBD    CAX     120.000    3.000
 MIX      CBB    CBD    CBC     120.000    3.000
 MIX      CAX    CBD    CBC     120.000    3.000
 MIX      CBD    CAX    OAF     120.000    3.000
 MIX      CBD    CAX    CAH     120.000    3.000
 MIX      OAF    CAX    CAH     120.000    3.000
 MIX      CAX    OAF    HAF     109.470    3.000
 MIX      CAX    CAH    HAH     120.000    3.000
 MIX      CAX    CAH    CAG     120.000    3.000
 MIX      HAH    CAH    CAG     120.000    3.000
 MIX      CAH    CAG    HAG     120.000    3.000
 MIX      CAH    CAG    CAW     120.000    3.000
 MIX      HAG    CAG    CAW     120.000    3.000
 MIX      CAG    CAW    OAE     120.000    3.000
 MIX      CAG    CAW    CBC     120.000    3.000
 MIX      OAE    CAW    CBC     120.000    3.000
 MIX      CAW    OAE    HAE     109.470    3.000
 MIX      CBD    CBC    CBA     120.000    3.000
 MIX      CBD    CBC    CAW     120.000    3.000
 MIX      CBA    CBC    CAW     120.000    3.000
 MIX      CBC    CBA    OAA     120.000    3.000
 MIX      CBC    CBA    CBE     120.000    3.000
 MIX      OAA    CBA    CBE     120.000    3.000
 MIX      CBB    CBF    CAZ     120.000    3.000
 MIX      CBB    CBF    CBE     120.000    3.000
 MIX      CAZ    CBF    CBE     120.000    3.000
 MIX      CBF    CAZ    NAV     120.000    3.000
 MIX      CBF    CAZ    CAJ     120.000    3.000
 MIX      NAV    CAZ    CAJ     120.000    3.000
 MIX      CAZ    NAV    HAV     120.000    3.000
 MIX      CAZ    NAV    CAR     120.000    3.000
 MIX      HAV    NAV    CAR     118.500    3.000
 MIX      NAV    CAR    HAR1    109.470    3.000
 MIX      NAV    CAR    HAR2    109.470    3.000
 MIX      NAV    CAR    CAP     112.000    3.000
 MIX      HAR1   CAR    HAR2    107.900    3.000
 MIX      HAR1   CAR    CAP     109.470    3.000
 MIX      HAR2   CAR    CAP     109.470    3.000
 MIX      CAR    CAP    HAP1    109.470    3.000
 MIX      CAR    CAP    HAP2    109.470    3.000
 MIX      CAR    CAP    NAT     112.000    3.000
 MIX      HAP1   CAP    HAP2    107.900    3.000
 MIX      HAP1   CAP    NAT     109.470    3.000
 MIX      HAP2   CAP    NAT     109.470    3.000
 MIX      CAP    NAT    HAT     118.500    3.000
 MIX      CAP    NAT    CAN     120.000    3.000
 MIX      HAT    NAT    CAN     118.500    3.000
 MIX      NAT    CAN    HAN1    109.470    3.000
 MIX      NAT    CAN    HAN2    109.470    3.000
 MIX      NAT    CAN    CAL     112.000    3.000
 MIX      HAN1   CAN    HAN2    107.900    3.000
 MIX      HAN1   CAN    CAL     109.470    3.000
 MIX      HAN2   CAN    CAL     109.470    3.000
 MIX      CAN    CAL    HAL1    109.470    3.000
 MIX      CAN    CAL    HAL2    109.470    3.000
 MIX      CAN    CAL    OAD     109.470    3.000
 MIX      HAL1   CAL    HAL2    107.900    3.000
 MIX      HAL1   CAL    OAD     109.470    3.000
 MIX      HAL2   CAL    OAD     109.470    3.000
 MIX      CAL    OAD    HAD     109.470    3.000
 MIX      CAZ    CAJ    HAJ     120.000    3.000
 MIX      CAZ    CAJ    CAI     120.000    3.000
 MIX      HAJ    CAJ    CAI     120.000    3.000
 MIX      CAJ    CAI    HAI     120.000    3.000
 MIX      CAJ    CAI    CAY     120.000    3.000
 MIX      HAI    CAI    CAY     120.000    3.000
 MIX      CBF    CBE    CAY     120.000    3.000
 MIX      CBF    CBE    CBA     120.000    3.000
 MIX      CAY    CBE    CBA     120.000    3.000
 MIX      CBE    CAY    NAU     120.000    3.000
 MIX      CBE    CAY    CAI     120.000    3.000
 MIX      NAU    CAY    CAI     120.000    3.000
 MIX      CAY    NAU    HAU     120.000    3.000
 MIX      CAY    NAU    CAQ     120.000    3.000
 MIX      HAU    NAU    CAQ     118.500    3.000
 MIX      NAU    CAQ    HAQ1    109.470    3.000
 MIX      NAU    CAQ    HAQ2    109.470    3.000
 MIX      NAU    CAQ    CAO     112.000    3.000
 MIX      HAQ1   CAQ    HAQ2    107.900    3.000
 MIX      HAQ1   CAQ    CAO     109.470    3.000
 MIX      HAQ2   CAQ    CAO     109.470    3.000
 MIX      CAQ    CAO    HAO1    109.470    3.000
 MIX      CAQ    CAO    HAO2    109.470    3.000
 MIX      CAQ    CAO    NAS     112.000    3.000
 MIX      HAO1   CAO    HAO2    107.900    3.000
 MIX      HAO1   CAO    NAS     109.470    3.000
 MIX      HAO2   CAO    NAS     109.470    3.000
 MIX      CAO    NAS    HAS     118.500    3.000
 MIX      CAO    NAS    CAM     120.000    3.000
 MIX      HAS    NAS    CAM     118.500    3.000
 MIX      NAS    CAM    HAM1    109.470    3.000
 MIX      NAS    CAM    HAM2    109.470    3.000
 MIX      NAS    CAM    CAK     112.000    3.000
 MIX      HAM1   CAM    HAM2    107.900    3.000
 MIX      HAM1   CAM    CAK     109.470    3.000
 MIX      HAM2   CAM    CAK     109.470    3.000
 MIX      CAM    CAK    HAK1    109.470    3.000
 MIX      CAM    CAK    HAK2    109.470    3.000
 MIX      CAM    CAK    OAC     109.470    3.000
 MIX      HAK1   CAK    HAK2    107.900    3.000
 MIX      HAK1   CAK    OAC     109.470    3.000
 MIX      HAK2   CAK    OAC     109.470    3.000
 MIX      CAK    OAC    HAC     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
 MIX      CONST_1  OAB    CBB    CBD    CBC      180.000    0.000   0
 MIX      CONST_2  CBB    CBD    CAX    CAH      180.000    0.000   0
 MIX      var_1    CBD    CAX    OAF    HAF       89.977   20.000   1
 MIX      CONST_3  CBD    CAX    CAH    CAG        0.000    0.000   0
 MIX      CONST_4  CAX    CAH    CAG    CAW        0.000    0.000   0
 MIX      CONST_5  CAH    CAG    CAW    OAE      180.000    0.000   0
 MIX      var_2    CAG    CAW    OAE    HAE       90.015   20.000   1
 MIX      CONST_6  CBB    CBD    CBC    CBA        0.000    0.000   0
 MIX      CONST_7  CBD    CBC    CAW    CAG        0.000    0.000   0
 MIX      CONST_8  CBD    CBC    CBA    OAA      180.000    0.000   0
 MIX      CONST_9  OAB    CBB    CBF    CBE      180.000    0.000   0
 MIX      CONST_10 CBB    CBF    CAZ    CAJ      180.000    0.000   0
 MIX      var_3    CBF    CAZ    NAV    CAR      173.395   20.000   1
 MIX      var_4    CAZ    NAV    CAR    CAP      180.000   20.000   3
 MIX      var_5    NAV    CAR    CAP    NAT     -179.997   20.000   3
 MIX      var_6    CAR    CAP    NAT    CAN      179.991   20.000   3
 MIX      var_7    CAP    NAT    CAN    CAL     -179.987   20.000   3
 MIX      var_8    NAT    CAN    CAL    OAD       64.959   20.000   3
 MIX      var_9    CAN    CAL    OAD    HAD     -179.980   20.000   1
 MIX      CONST_11 CBF    CAZ    CAJ    CAI        0.000    0.000   0
 MIX      CONST_12 CAZ    CAJ    CAI    CAY        0.000    0.000   0
 MIX      CONST_13 CBB    CBF    CBE    CAY      180.000    0.000   0
 MIX      CONST_14 CBF    CBE    CBA    CBC        0.000    0.000   0
 MIX      CONST_15 CBF    CBE    CAY    NAU      180.000    0.000   0
 MIX      CONST_16 CBE    CAY    CAI    CAJ        0.000    0.000   0
 MIX      var_10   CBE    CAY    NAU    CAQ     -178.769   20.000   1
 MIX      var_11   CAY    NAU    CAQ    CAO      179.989   20.000   3
 MIX      var_12   NAU    CAQ    CAO    NAS      179.972   20.000   3
 MIX      var_13   CAQ    CAO    NAS    CAM      179.993   20.000   3
 MIX      var_14   CAO    NAS    CAM    CAK     -179.996   20.000   3
 MIX      var_15   NAS    CAM    CAK    OAC       65.022   20.000   3
 MIX      var_16   CAM    CAK    OAC    HAC     -179.952   20.000   1
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
 MIX      plan-1    NAS       0.020
 MIX      plan-1    CAM       0.020
 MIX      plan-1    CAO       0.020
 MIX      plan-1    HAS       0.020
 MIX      plan-2    NAU       0.020
 MIX      plan-2    CAQ       0.020
 MIX      plan-2    CAY       0.020
 MIX      plan-2    HAU       0.020
 MIX      plan-3    CAY       0.020
 MIX      plan-3    NAU       0.020
 MIX      plan-3    CAI       0.020
 MIX      plan-3    CBE       0.020
 MIX      plan-3    CAJ       0.020
 MIX      plan-3    CAZ       0.020
 MIX      plan-3    HAI       0.020
 MIX      plan-3    HAJ       0.020
 MIX      plan-3    CBA       0.020
 MIX      plan-3    CBF       0.020
 MIX      plan-3    CBB       0.020
 MIX      plan-3    OAA       0.020
 MIX      plan-3    CBC       0.020
 MIX      plan-3    CAW       0.020
 MIX      plan-3    CBD       0.020
 MIX      plan-3    CAG       0.020
 MIX      plan-3    CAH       0.020
 MIX      plan-3    CAX       0.020
 MIX      plan-3    OAE       0.020
 MIX      plan-3    HAG       0.020
 MIX      plan-3    HAH       0.020
 MIX      plan-3    OAF       0.020
 MIX      plan-3    OAB       0.020
 MIX      plan-3    NAV       0.020
 MIX      plan-3    HAU       0.020
 MIX      plan-3    HAV       0.020
 MIX      plan-4    NAV       0.020
 MIX      plan-4    CAZ       0.020
 MIX      plan-4    CAR       0.020
 MIX      plan-4    HAV       0.020
 MIX      plan-5    NAT       0.020
 MIX      plan-5    CAP       0.020
 MIX      plan-5    CAN       0.020
 MIX      plan-5    HAT       0.020
# ------------------------------------------------------
