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
SXK      SXK '.                                   ' non-polymer        28  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SXK
#
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
 SXK           FDD    F    F         0.000      0.000    0.000    0.000
 SXK           CAQ    C    CR6       0.000     -0.050    1.192   -0.635
 SXK           CAK    C    CR16      0.000      1.117    1.803   -1.056
 SXK           HAK    H    H         0.000      2.072    1.325   -0.877
 SXK           CAO    C    CR6       0.000      1.066    3.024   -1.707
 SXK           FCC    F    F         0.000      2.208    3.617   -2.116
 SXK           CAE    C    CR16      0.000     -0.153    3.640   -1.938
 SXK           HAE    H    H         0.000     -0.187    4.598   -2.443
 SXK           CAS    C    CR6       0.000     -1.280    1.807   -0.872
 SXK           CAJ    C    CR16      0.000     -1.325    3.037   -1.527
 SXK           HAJ    H    H         0.000     -2.277    3.518   -1.713
 SXK           CAR    C    CR6       0.000     -2.536    1.159   -0.422
 SXK           CAH    C    CR16      0.000     -3.473    1.884    0.312
 SXK           HAH    H    H         0.000     -3.285    2.922    0.556
 SXK           CAI    C    CR16      0.000     -2.780   -0.178   -0.732
 SXK           HAI    H    H         0.000     -2.053   -0.745   -1.301
 SXK           CAG    C    CR16      0.000     -3.950   -0.779   -0.313
 SXK           HAG    H    H         0.000     -4.141   -1.818   -0.554
 SXK           CAP    C    CR6       0.000     -4.881   -0.054    0.417
 SXK           CAF    C    CR16      0.000     -4.640    1.277    0.728
 SXK           HAF    H    H         0.000     -5.369    1.840    1.298
 SXK           OAM    O    O2        0.000     -6.031   -0.648    0.829
 SXK           CAL    C    CH2       0.000     -6.215   -2.020    0.475
 SXK           HALA   H    H         0.000     -5.406   -2.617    0.901
 SXK           HAL    H    H         0.000     -6.205   -2.119   -0.613
 SXK           CAN    C    C         0.000     -7.536   -2.506    1.013
 SXK           OAA    O    OC       -0.500     -8.272   -1.727    1.659
 SXK           OAB    O    OC       -0.500     -7.898   -3.687    0.814
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
 SXK      FDD    n/a    CAQ    START
 SXK      CAQ    FDD    CAS    .
 SXK      CAK    CAQ    CAO    .
 SXK      HAK    CAK    .      .
 SXK      CAO    CAK    CAE    .
 SXK      FCC    CAO    .      .
 SXK      CAE    CAO    HAE    .
 SXK      HAE    CAE    .      .
 SXK      CAS    CAQ    CAR    .
 SXK      CAJ    CAS    HAJ    .
 SXK      HAJ    CAJ    .      .
 SXK      CAR    CAS    CAI    .
 SXK      CAH    CAR    HAH    .
 SXK      HAH    CAH    .      .
 SXK      CAI    CAR    CAG    .
 SXK      HAI    CAI    .      .
 SXK      CAG    CAI    CAP    .
 SXK      HAG    CAG    .      .
 SXK      CAP    CAG    OAM    .
 SXK      CAF    CAP    HAF    .
 SXK      HAF    CAF    .      .
 SXK      OAM    CAP    CAL    .
 SXK      CAL    OAM    CAN    .
 SXK      HALA   CAL    .      .
 SXK      HAL    CAL    .      .
 SXK      CAN    CAL    OAB    .
 SXK      OAA    CAN    .      .
 SXK      OAB    CAN    .      END
 SXK      CAE    CAJ    .    ADD
 SXK      CAF    CAH    .    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
 SXK      OAA    CAN       deloc       1.250    0.020
 SXK      OAB    CAN       deloc       1.250    0.020
 SXK      CAE    CAO       double      1.390    0.020
 SXK      CAE    CAJ       single      1.390    0.020
 SXK      HAE    CAE       single      1.083    0.020
 SXK      HAF    CAF       single      1.083    0.020
 SXK      CAF    CAH       double      1.390    0.020
 SXK      CAF    CAP       single      1.390    0.020
 SXK      CAP    CAG       double      1.390    0.020
 SXK      CAG    CAI       single      1.390    0.020
 SXK      HAG    CAG       single      1.083    0.020
 SXK      HAH    CAH       single      1.083    0.020
 SXK      CAH    CAR       single      1.390    0.020
 SXK      CAI    CAR       double      1.390    0.020
 SXK      HAI    CAI       single      1.083    0.020
 SXK      CAJ    CAS       double      1.390    0.020
 SXK      HAJ    CAJ       single      1.083    0.020
 SXK      HAK    CAK       single      1.083    0.020
 SXK      CAK    CAQ       double      1.390    0.020
 SXK      CAO    CAK       single      1.390    0.020
 SXK      HAL    CAL       single      1.092    0.020
 SXK      HALA   CAL       single      1.092    0.020
 SXK      CAL    OAM       single      1.426    0.020
 SXK      CAN    CAL       single      1.510    0.020
 SXK      OAM    CAP       single      1.370    0.020
 SXK      FCC    CAO       single      1.345    0.020
 SXK      CAQ    FDD       single      1.345    0.020
 SXK      CAS    CAQ       single      1.487    0.020
 SXK      CAR    CAS       single      1.487    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
 SXK      FDD    CAQ    CAK     120.000    3.000
 SXK      FDD    CAQ    CAS     120.000    3.000
 SXK      CAK    CAQ    CAS     120.000    3.000
 SXK      CAQ    CAK    HAK     120.000    3.000
 SXK      CAQ    CAK    CAO     120.000    3.000
 SXK      HAK    CAK    CAO     120.000    3.000
 SXK      CAK    CAO    FCC     120.000    3.000
 SXK      CAK    CAO    CAE     120.000    3.000
 SXK      FCC    CAO    CAE     120.000    3.000
 SXK      CAO    CAE    HAE     120.000    3.000
 SXK      CAO    CAE    CAJ     120.000    3.000
 SXK      HAE    CAE    CAJ     120.000    3.000
 SXK      CAQ    CAS    CAJ     120.000    3.000
 SXK      CAQ    CAS    CAR     120.000    3.000
 SXK      CAJ    CAS    CAR     120.000    3.000
 SXK      CAS    CAJ    HAJ     120.000    3.000
 SXK      CAS    CAJ    CAE     120.000    3.000
 SXK      HAJ    CAJ    CAE     120.000    3.000
 SXK      CAS    CAR    CAH     120.000    3.000
 SXK      CAS    CAR    CAI     120.000    3.000
 SXK      CAH    CAR    CAI     120.000    3.000
 SXK      CAR    CAH    HAH     120.000    3.000
 SXK      CAR    CAH    CAF     120.000    3.000
 SXK      HAH    CAH    CAF     120.000    3.000
 SXK      CAR    CAI    HAI     120.000    3.000
 SXK      CAR    CAI    CAG     120.000    3.000
 SXK      HAI    CAI    CAG     120.000    3.000
 SXK      CAI    CAG    HAG     120.000    3.000
 SXK      CAI    CAG    CAP     120.000    3.000
 SXK      HAG    CAG    CAP     120.000    3.000
 SXK      CAG    CAP    CAF     120.000    3.000
 SXK      CAG    CAP    OAM     120.000    3.000
 SXK      CAF    CAP    OAM     120.000    3.000
 SXK      CAP    CAF    HAF     120.000    3.000
 SXK      CAP    CAF    CAH     120.000    3.000
 SXK      HAF    CAF    CAH     120.000    3.000
 SXK      CAP    OAM    CAL     120.000    3.000
 SXK      OAM    CAL    HALA    109.470    3.000
 SXK      OAM    CAL    HAL     109.470    3.000
 SXK      OAM    CAL    CAN     109.470    3.000
 SXK      HALA   CAL    HAL     107.900    3.000
 SXK      HALA   CAL    CAN     109.470    3.000
 SXK      HAL    CAL    CAN     109.470    3.000
 SXK      CAL    CAN    OAA     118.500    3.000
 SXK      CAL    CAN    OAB     118.500    3.000
 SXK      OAA    CAN    OAB     123.000    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
 SXK      CONST_1  FDD    CAQ    CAK    CAO      180.000    0.000   0
 SXK      CONST_2  CAQ    CAK    CAO    CAE        0.000    0.000   0
 SXK      CONST_3  CAK    CAO    CAE    CAJ        0.000    0.000   0
 SXK      CONST_4  CAO    CAE    CAJ    CAS        0.000    0.000   0
 SXK      CONST_5  FDD    CAQ    CAS    CAR        0.000    0.000   0
 SXK      CONST_6  CAQ    CAS    CAJ    CAE        0.000    0.000   0
 SXK      CONST_7  CAQ    CAS    CAR    CAI        0.000    0.000   0
 SXK      CONST_8  CAS    CAR    CAH    CAF      180.000    0.000   0
 SXK      CONST_9  CAS    CAR    CAI    CAG      180.000    0.000   0
 SXK      CONST_10 CAR    CAI    CAG    CAP        0.000    0.000   0
 SXK      CONST_11 CAI    CAG    CAP    OAM      180.000    0.000   0
 SXK      CONST_12 CAG    CAP    CAF    CAH        0.000    0.000   0
 SXK      CONST_13 CAP    CAF    CAH    CAR        0.000    0.000   0
 SXK      var_1    CAG    CAP    OAM    CAL       -0.046   20.000   1
 SXK      var_2    CAP    OAM    CAL    CAN     -179.979   20.000   1
 SXK      var_3    OAM    CAL    CAN    OAB      179.955   20.000   3
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
 SXK      plan-1    CAE       0.020
 SXK      plan-1    CAJ       0.020
 SXK      plan-1    CAO       0.020
 SXK      plan-1    HAE       0.020
 SXK      plan-1    CAK       0.020
 SXK      plan-1    CAQ       0.020
 SXK      plan-1    CAS       0.020
 SXK      plan-1    HAJ       0.020
 SXK      plan-1    HAK       0.020
 SXK      plan-1    FCC       0.020
 SXK      plan-1    FDD       0.020
 SXK      plan-1    CAR       0.020
 SXK      plan-2    CAF       0.020
 SXK      plan-2    CAH       0.020
 SXK      plan-2    CAP       0.020
 SXK      plan-2    HAF       0.020
 SXK      plan-2    CAG       0.020
 SXK      plan-2    CAI       0.020
 SXK      plan-2    CAR       0.020
 SXK      plan-2    HAG       0.020
 SXK      plan-2    HAH       0.020
 SXK      plan-2    HAI       0.020
 SXK      plan-2    OAM       0.020
 SXK      plan-2    CAS       0.020
 SXK      plan-3    CAN       0.020
 SXK      plan-3    OAA       0.020
 SXK      plan-3    OAB       0.020
 SXK      plan-3    CAL       0.020
# ------------------------------------------------------
