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
PXN      PXN '(2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy' non-polymer        61  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PXN
#
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
 PXN           OAS    O    OH1       0.000      0.000    0.000    0.000
 PXN           HOAS   H    H         0.000      0.217    0.558   -0.759
 PXN           CAT    C    CH1       0.000     -0.503   -1.257   -0.460
 PXN           HAT    H    H         0.000     -0.750   -1.891    0.403
 PXN           CAY    C    CH3       0.000      0.561   -1.950   -1.315
 PXN           HAYB   H    H         0.000      0.189   -2.881   -1.656
 PXN           HAYA   H    H         0.000      0.800   -1.340   -2.147
 PXN           HAY    H    H         0.000      1.432   -2.110   -0.734
 PXN           CAU    C    CH2       0.000     -1.761   -1.026   -1.300
 PXN           HAU    H    H         0.000     -2.094   -1.976   -1.725
 PXN           HAUA   H    H         0.000     -1.536   -0.326   -2.107
 PXN           OAV    O    O2        0.000     -2.793   -0.486   -0.472
 PXN           CAW    C    CH2       0.000     -4.019   -0.232   -1.163
 PXN           HAW    H    H         0.000     -4.398   -1.165   -1.585
 PXN           HAWA   H    H         0.000     -3.841    0.484   -1.968
 PXN           CAM    C    CT        0.000     -5.045    0.341   -0.185
 PXN           CAL    C    CH2       0.000     -5.295   -0.663    0.941
 PXN           HAL    H    H         0.000     -6.027   -0.253    1.639
 PXN           HALA   H    H         0.000     -4.359   -0.856    1.470
 PXN           OAK    O    O2        0.000     -5.792   -1.884    0.389
 PXN           CAJ    C    CH2       0.000     -6.059   -2.896    1.362
 PXN           HAJ    H    H         0.000     -6.807   -2.532    2.069
 PXN           HAJA   H    H         0.000     -5.139   -3.135    1.899
 PXN           CAI    C    CH1       0.000     -6.583   -4.151    0.662
 PXN           HAI    H    H         0.000     -6.704   -4.958    1.398
 PXN           OAH    O    OH1       0.000     -7.846   -3.866    0.057
 PXN           HOAH   H    H         0.000     -8.178   -4.659   -0.384
 PXN           CAB    C    CH3       0.000     -5.588   -4.588   -0.415
 PXN           HABB   H    H         0.000     -5.472   -3.810   -1.125
 PXN           HABA   H    H         0.000     -4.652   -4.799    0.033
 PXN           HAB    H    H         0.000     -5.951   -5.457   -0.901
 PXN           CAN    C    CH2       0.000     -6.357    0.613   -0.925
 PXN           HAN    H    H         0.000     -6.736   -0.320   -1.348
 PXN           HANA   H    H         0.000     -6.179    1.329   -1.730
 PXN           OAO    O    O2        0.000     -7.317    1.150   -0.012
 PXN           CAP    C    CH2       0.000     -8.584    1.440   -0.604
 PXN           HAP    H    H         0.000     -9.009    0.524   -1.020
 PXN           HAPA   H    H         0.000     -8.452    2.173   -1.402
 PXN           CAQ    C    CH1       0.000     -9.527    2.005    0.459
 PXN           HAQ    H    H         0.000    -10.527    2.145    0.025
 PXN           CAX    C    CH3       0.000     -9.613    1.029    1.636
 PXN           HAXB   H    H         0.000    -10.266    1.420    2.373
 PXN           HAXA   H    H         0.000     -9.984    0.097    1.296
 PXN           HAX    H    H         0.000     -8.649    0.894    2.055
 PXN           OAR    O    OH1       0.000     -9.028    3.262    0.920
 PXN           HOAR   H    H         0.000     -9.624    3.619    1.592
 PXN           CAC    C    CH2       0.000     -4.514    1.649    0.405
 PXN           HAC    H    H         0.000     -3.579    1.455    0.935
 PXN           HACA   H    H         0.000     -5.248    2.057    1.103
 PXN           OAD    O    O2        0.000     -4.281    2.587   -0.647
 PXN           CAE    C    CH2       0.000     -3.780    3.849   -0.200
 PXN           HAE    H    H         0.000     -2.829    3.700    0.316
 PXN           HAEA   H    H         0.000     -4.498    4.303    0.486
 PXN           CAF    C    CH1       0.000     -3.570    4.769   -1.404
 PXN           HAF    H    H         0.000     -4.506    4.846   -1.974
 PXN           OAG    O    OH1       0.000     -2.545    4.231   -2.242
 PXN           HOAG   H    H         0.000     -1.721    4.163   -1.740
 PXN           CAA    C    CH3       0.000     -3.153    6.159   -0.917
 PXN           HAAB   H    H         0.000     -3.007    6.797   -1.750
 PXN           HAAA   H    H         0.000     -3.911    6.559   -0.295
 PXN           HAA    H    H         0.000     -2.250    6.086   -0.368
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
 PXN      OAS    n/a    CAT    START
 PXN      HOAS   OAS    .      .
 PXN      CAT    OAS    CAU    .
 PXN      HAT    CAT    .      .
 PXN      CAY    CAT    HAY    .
 PXN      HAYB   CAY    .      .
 PXN      HAYA   CAY    .      .
 PXN      HAY    CAY    .      .
 PXN      CAU    CAT    OAV    .
 PXN      HAU    CAU    .      .
 PXN      HAUA   CAU    .      .
 PXN      OAV    CAU    CAW    .
 PXN      CAW    OAV    CAM    .
 PXN      HAW    CAW    .      .
 PXN      HAWA   CAW    .      .
 PXN      CAM    CAW    CAC    .
 PXN      CAL    CAM    OAK    .
 PXN      HAL    CAL    .      .
 PXN      HALA   CAL    .      .
 PXN      OAK    CAL    CAJ    .
 PXN      CAJ    OAK    CAI    .
 PXN      HAJ    CAJ    .      .
 PXN      HAJA   CAJ    .      .
 PXN      CAI    CAJ    CAB    .
 PXN      HAI    CAI    .      .
 PXN      OAH    CAI    HOAH   .
 PXN      HOAH   OAH    .      .
 PXN      CAB    CAI    HAB    .
 PXN      HABB   CAB    .      .
 PXN      HABA   CAB    .      .
 PXN      HAB    CAB    .      .
 PXN      CAN    CAM    OAO    .
 PXN      HAN    CAN    .      .
 PXN      HANA   CAN    .      .
 PXN      OAO    CAN    CAP    .
 PXN      CAP    OAO    CAQ    .
 PXN      HAP    CAP    .      .
 PXN      HAPA   CAP    .      .
 PXN      CAQ    CAP    OAR    .
 PXN      HAQ    CAQ    .      .
 PXN      CAX    CAQ    HAX    .
 PXN      HAXB   CAX    .      .
 PXN      HAXA   CAX    .      .
 PXN      HAX    CAX    .      .
 PXN      OAR    CAQ    HOAR   .
 PXN      HOAR   OAR    .      .
 PXN      CAC    CAM    OAD    .
 PXN      HAC    CAC    .      .
 PXN      HACA   CAC    .      .
 PXN      OAD    CAC    CAE    .
 PXN      CAE    OAD    CAF    .
 PXN      HAE    CAE    .      .
 PXN      HAEA   CAE    .      .
 PXN      CAF    CAE    CAA    .
 PXN      HAF    CAF    .      .
 PXN      OAG    CAF    HOAG   .
 PXN      HOAG   OAG    .      .
 PXN      CAA    CAF    HAA    .
 PXN      HAAB   CAA    .      .
 PXN      HAAA   CAA    .      .
 PXN      HAA    CAA    .      END
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
 PXN      CAA    CAF       single      1.524    0.020
 PXN      HAA    CAA       single      1.059    0.020
 PXN      HAAA   CAA       single      1.059    0.020
 PXN      HAAB   CAA       single      1.059    0.020
 PXN      CAB    CAI       single      1.524    0.020
 PXN      HAB    CAB       single      1.059    0.020
 PXN      HABA   CAB       single      1.059    0.020
 PXN      HABB   CAB       single      1.059    0.020
 PXN      CAC    CAM       single      1.524    0.020
 PXN      OAD    CAC       single      1.426    0.020
 PXN      HAC    CAC       single      1.092    0.020
 PXN      HACA   CAC       single      1.092    0.020
 PXN      CAE    OAD       single      1.426    0.020
 PXN      CAF    CAE       single      1.524    0.020
 PXN      HAE    CAE       single      1.092    0.020
 PXN      HAEA   CAE       single      1.092    0.020
 PXN      OAG    CAF       single      1.432    0.020
 PXN      HAF    CAF       single      1.099    0.020
 PXN      HOAG   OAG       single      0.967    0.020
 PXN      OAH    CAI       single      1.432    0.020
 PXN      HOAH   OAH       single      0.967    0.020
 PXN      CAI    CAJ       single      1.524    0.020
 PXN      HAI    CAI       single      1.099    0.020
 PXN      CAJ    OAK       single      1.426    0.020
 PXN      HAJ    CAJ       single      1.092    0.020
 PXN      HAJA   CAJ       single      1.092    0.020
 PXN      OAK    CAL       single      1.426    0.020
 PXN      CAL    CAM       single      1.524    0.020
 PXN      HAL    CAL       single      1.092    0.020
 PXN      HALA   CAL       single      1.092    0.020
 PXN      CAM    CAW       single      1.524    0.020
 PXN      CAN    CAM       single      1.524    0.020
 PXN      OAO    CAN       single      1.426    0.020
 PXN      HAN    CAN       single      1.092    0.020
 PXN      HANA   CAN       single      1.092    0.020
 PXN      CAP    OAO       single      1.426    0.020
 PXN      CAQ    CAP       single      1.524    0.020
 PXN      HAP    CAP       single      1.092    0.020
 PXN      HAPA   CAP       single      1.092    0.020
 PXN      CAX    CAQ       single      1.524    0.020
 PXN      OAR    CAQ       single      1.432    0.020
 PXN      HAQ    CAQ       single      1.099    0.020
 PXN      HOAR   OAR       single      0.967    0.020
 PXN      CAT    OAS       single      1.432    0.020
 PXN      HOAS   OAS       single      0.967    0.020
 PXN      CAU    CAT       single      1.524    0.020
 PXN      CAY    CAT       single      1.524    0.020
 PXN      HAT    CAT       single      1.099    0.020
 PXN      OAV    CAU       single      1.426    0.020
 PXN      HAU    CAU       single      1.092    0.020
 PXN      HAUA   CAU       single      1.092    0.020
 PXN      CAW    OAV       single      1.426    0.020
 PXN      HAW    CAW       single      1.092    0.020
 PXN      HAWA   CAW       single      1.092    0.020
 PXN      HAX    CAX       single      1.059    0.020
 PXN      HAXA   CAX       single      1.059    0.020
 PXN      HAXB   CAX       single      1.059    0.020
 PXN      HAY    CAY       single      1.059    0.020
 PXN      HAYA   CAY       single      1.059    0.020
 PXN      HAYB   CAY       single      1.059    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
 PXN      HOAS   OAS    CAT     109.470    3.000
 PXN      OAS    CAT    HAT     109.470    3.000
 PXN      OAS    CAT    CAY     109.470    3.000
 PXN      OAS    CAT    CAU     109.470    3.000
 PXN      HAT    CAT    CAY     108.340    3.000
 PXN      HAT    CAT    CAU     108.340    3.000
 PXN      CAY    CAT    CAU     111.000    3.000
 PXN      CAT    CAY    HAYB    109.470    3.000
 PXN      CAT    CAY    HAYA    109.470    3.000
 PXN      CAT    CAY    HAY     109.470    3.000
 PXN      HAYB   CAY    HAYA    109.470    3.000
 PXN      HAYB   CAY    HAY     109.470    3.000
 PXN      HAYA   CAY    HAY     109.470    3.000
 PXN      CAT    CAU    HAU     109.470    3.000
 PXN      CAT    CAU    HAUA    109.470    3.000
 PXN      CAT    CAU    OAV     109.470    3.000
 PXN      HAU    CAU    HAUA    107.900    3.000
 PXN      HAU    CAU    OAV     109.470    3.000
 PXN      HAUA   CAU    OAV     109.470    3.000
 PXN      CAU    OAV    CAW     111.800    3.000
 PXN      OAV    CAW    HAW     109.470    3.000
 PXN      OAV    CAW    HAWA    109.470    3.000
 PXN      OAV    CAW    CAM     109.500    3.000
 PXN      HAW    CAW    HAWA    107.900    3.000
 PXN      HAW    CAW    CAM     109.470    3.000
 PXN      HAWA   CAW    CAM     109.470    3.000
 PXN      CAW    CAM    CAL     111.000    3.000
 PXN      CAW    CAM    CAN     111.000    3.000
 PXN      CAW    CAM    CAC     111.000    3.000
 PXN      CAL    CAM    CAN     111.000    3.000
 PXN      CAL    CAM    CAC     111.000    3.000
 PXN      CAN    CAM    CAC     111.000    3.000
 PXN      CAM    CAL    HAL     109.470    3.000
 PXN      CAM    CAL    HALA    109.470    3.000
 PXN      CAM    CAL    OAK     109.500    3.000
 PXN      HAL    CAL    HALA    107.900    3.000
 PXN      HAL    CAL    OAK     109.470    3.000
 PXN      HALA   CAL    OAK     109.470    3.000
 PXN      CAL    OAK    CAJ     111.800    3.000
 PXN      OAK    CAJ    HAJ     109.470    3.000
 PXN      OAK    CAJ    HAJA    109.470    3.000
 PXN      OAK    CAJ    CAI     109.470    3.000
 PXN      HAJ    CAJ    HAJA    107.900    3.000
 PXN      HAJ    CAJ    CAI     109.470    3.000
 PXN      HAJA   CAJ    CAI     109.470    3.000
 PXN      CAJ    CAI    HAI     108.340    3.000
 PXN      CAJ    CAI    OAH     109.470    3.000
 PXN      CAJ    CAI    CAB     111.000    3.000
 PXN      HAI    CAI    OAH     109.470    3.000
 PXN      HAI    CAI    CAB     108.340    3.000
 PXN      OAH    CAI    CAB     109.470    3.000
 PXN      CAI    OAH    HOAH    109.470    3.000
 PXN      CAI    CAB    HABB    109.470    3.000
 PXN      CAI    CAB    HABA    109.470    3.000
 PXN      CAI    CAB    HAB     109.470    3.000
 PXN      HABB   CAB    HABA    109.470    3.000
 PXN      HABB   CAB    HAB     109.470    3.000
 PXN      HABA   CAB    HAB     109.470    3.000
 PXN      CAM    CAN    HAN     109.470    3.000
 PXN      CAM    CAN    HANA    109.470    3.000
 PXN      CAM    CAN    OAO     109.500    3.000
 PXN      HAN    CAN    HANA    107.900    3.000
 PXN      HAN    CAN    OAO     109.470    3.000
 PXN      HANA   CAN    OAO     109.470    3.000
 PXN      CAN    OAO    CAP     111.800    3.000
 PXN      OAO    CAP    HAP     109.470    3.000
 PXN      OAO    CAP    HAPA    109.470    3.000
 PXN      OAO    CAP    CAQ     109.470    3.000
 PXN      HAP    CAP    HAPA    107.900    3.000
 PXN      HAP    CAP    CAQ     109.470    3.000
 PXN      HAPA   CAP    CAQ     109.470    3.000
 PXN      CAP    CAQ    HAQ     108.340    3.000
 PXN      CAP    CAQ    CAX     111.000    3.000
 PXN      CAP    CAQ    OAR     109.470    3.000
 PXN      HAQ    CAQ    CAX     108.340    3.000
 PXN      HAQ    CAQ    OAR     109.470    3.000
 PXN      CAX    CAQ    OAR     109.470    3.000
 PXN      CAQ    CAX    HAXB    109.470    3.000
 PXN      CAQ    CAX    HAXA    109.470    3.000
 PXN      CAQ    CAX    HAX     109.470    3.000
 PXN      HAXB   CAX    HAXA    109.470    3.000
 PXN      HAXB   CAX    HAX     109.470    3.000
 PXN      HAXA   CAX    HAX     109.470    3.000
 PXN      CAQ    OAR    HOAR    109.470    3.000
 PXN      CAM    CAC    HAC     109.470    3.000
 PXN      CAM    CAC    HACA    109.470    3.000
 PXN      CAM    CAC    OAD     109.500    3.000
 PXN      HAC    CAC    HACA    107.900    3.000
 PXN      HAC    CAC    OAD     109.470    3.000
 PXN      HACA   CAC    OAD     109.470    3.000
 PXN      CAC    OAD    CAE     111.800    3.000
 PXN      OAD    CAE    HAE     109.470    3.000
 PXN      OAD    CAE    HAEA    109.470    3.000
 PXN      OAD    CAE    CAF     109.470    3.000
 PXN      HAE    CAE    HAEA    107.900    3.000
 PXN      HAE    CAE    CAF     109.470    3.000
 PXN      HAEA   CAE    CAF     109.470    3.000
 PXN      CAE    CAF    HAF     108.340    3.000
 PXN      CAE    CAF    OAG     109.470    3.000
 PXN      CAE    CAF    CAA     111.000    3.000
 PXN      HAF    CAF    OAG     109.470    3.000
 PXN      HAF    CAF    CAA     108.340    3.000
 PXN      OAG    CAF    CAA     109.470    3.000
 PXN      CAF    OAG    HOAG    109.470    3.000
 PXN      CAF    CAA    HAAB    109.470    3.000
 PXN      CAF    CAA    HAAA    109.470    3.000
 PXN      CAF    CAA    HAA     109.470    3.000
 PXN      HAAB   CAA    HAAA    109.470    3.000
 PXN      HAAB   CAA    HAA     109.470    3.000
 PXN      HAAA   CAA    HAA     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
 PXN      var_1    HOAS   OAS    CAT    CAU      -60.010   20.000   1
 PXN      var_2    OAS    CAT    CAY    HAY       59.990   20.000   3
 PXN      var_3    OAS    CAT    CAU    OAV      -64.976   20.000   3
 PXN      var_4    CAT    CAU    OAV    CAW     -179.990   20.000   1
 PXN      var_5    CAU    OAV    CAW    CAM      179.998   20.000   1
 PXN      var_6    OAV    CAW    CAM    CAC       60.037   20.000   1
 PXN      var_7    CAW    CAM    CAL    OAK      -59.960   20.000   1
 PXN      var_8    CAM    CAL    OAK    CAJ      179.986   20.000   1
 PXN      var_9    CAL    OAK    CAJ    CAI     -179.989   20.000   1
 PXN      var_10   OAK    CAJ    CAI    CAB       54.988   20.000   3
 PXN      var_11   CAJ    CAI    OAH    HOAH    -179.924   20.000   1
 PXN      var_12   CAJ    CAI    CAB    HAB     -179.978   20.000   3
 PXN      var_13   CAW    CAM    CAN    OAO     -179.985   20.000   1
 PXN      var_14   CAM    CAN    OAO    CAP     -179.986   20.000   1
 PXN      var_15   CAN    OAO    CAP    CAQ      179.994   20.000   1
 PXN      var_16   OAO    CAP    CAQ    OAR       64.946   20.000   3
 PXN      var_17   CAP    CAQ    CAX    HAX       59.971   20.000   3
 PXN      var_18   CAP    CAQ    OAR    HOAR    -179.985   20.000   1
 PXN      var_19   CAW    CAM    CAC    OAD       59.928   20.000   1
 PXN      var_20   CAM    CAC    OAD    CAE     -179.986   20.000   1
 PXN      var_21   CAC    OAD    CAE    CAF     -179.982   20.000   1
 PXN      var_22   OAD    CAE    CAF    CAA      174.993   20.000   3
 PXN      var_23   CAE    CAF    OAG    HOAG     -59.976   20.000   1
 PXN      var_24   CAE    CAF    CAA    HAA       60.046   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
 PXN      chir_01  CAF    CAA    CAE    OAG       positiv
 PXN      chir_02  CAI    CAB    OAH    CAJ       positiv
 PXN      chir_03  CAM    CAC    CAL    CAN       negativ
 PXN      chir_04  CAQ    CAP    OAR    CAX       positiv
 PXN      chir_05  CAT    OAS    CAU    CAY       negativ
# ------------------------------------------------------
