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
VSV      VSV '"N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIA' non-polymer        53  34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VSV
#
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
 VSV           OBH    O    O         0.000      0.000    0.000    0.000
 VSV           CAL    C    CR5       0.000     -0.713    0.972   -0.165
 VSV           SBG    S    S2        0.000     -2.485    0.999   -0.127
 VSV           NAX    N    NR15      0.000     -0.310    2.224   -0.409
 VSV           HAX    H    H         0.000      0.705    2.445   -0.471
 VSV           CAK    C    CR5       0.000     -1.211    3.177   -0.572
 VSV           OBE    O    O         0.000     -0.906    4.333   -0.803
 VSV           CAI    C    CR5       0.000     -2.605    2.740   -0.450
 VSV           CAH    C    C1        0.000     -3.730    3.493   -0.563
 VSV           HAH    H    H         0.000     -3.661    4.519   -0.882
 VSV           CAF    C    CR6       0.000     -5.040    2.908   -0.252
 VSV           CAE    C    CR16      0.000     -6.208    3.485   -0.766
 VSV           HAE    H    H         0.000     -6.147    4.366   -1.394
 VSV           CAC    C    CR16      0.000     -7.429    2.935   -0.471
 VSV           HAC    H    H         0.000     -8.333    3.380   -0.867
 VSV           CAG    C    CR16      0.000     -5.125    1.772    0.565
 VSV           HAG    H    H         0.000     -4.225    1.324    0.968
 VSV           CAB    C    CR16      0.000     -6.350    1.229    0.854
 VSV           HAB    H    H         0.000     -6.417    0.352    1.485
 VSV           CAA    C    CR6       0.000     -7.508    1.803    0.336
 VSV           NAY    N    NH1       0.000     -8.750    1.249    0.632
 VSV           HAY    H    H         0.000     -9.591    1.667    0.261
 VSV           CAN    C    CH2       0.000     -8.837    0.058    1.482
 VSV           HAN1   H    H         0.000     -8.405    0.277    2.461
 VSV           HAN2   H    H         0.000     -8.284   -0.762    1.017
 VSV           CAO    C    CR6       0.000    -10.281   -0.338    1.646
 VSV           CAQ    C    CR16      0.000    -10.860   -1.215    0.754
 VSV           HAQ    H    H         0.000    -10.278   -1.620   -0.065
 VSV           CAP    C    CR16      0.000    -11.024    0.180    2.693
 VSV           HAP    H    H         0.000    -10.564    0.865    3.394
 VSV           CAR    C    CR16      0.000    -12.352   -0.175    2.848
 VSV           HAR    H    H         0.000    -12.928    0.237    3.667
 VSV           CAS    C    CR16      0.000    -12.944   -1.051    1.962
 VSV           HAS    H    H         0.000    -13.984   -1.327    2.085
 VSV           CAT    C    CR6       0.000    -12.199   -1.581    0.907
 VSV           CAU    C    C         0.000    -12.827   -2.520   -0.047
 VSV           OBC    O    O         0.000    -12.176   -2.976   -0.967
 VSV           N      N    NH1       0.000    -14.119   -2.872    0.105
 VSV           HB     H    H         0.000    -14.659   -2.493    0.870
 VSV           CA     C    CH1       0.000    -14.741   -3.803   -0.840
 VSV           HA     H    H         0.000    -14.329   -3.634   -1.845
 VSV           C      C    C         0.000    -14.455   -5.219   -0.410
 VSV           O      O    OC       -0.500    -14.897   -6.177   -1.082
 VSV           OXT    O    OC       -0.500    -13.777   -5.437    0.618
 VSV           CB     C    CH2       0.000    -16.252   -3.572   -0.863
 VSV           HB1C   H    H         0.000    -16.648   -3.653    0.152
 VSV           HB2C   H    H         0.000    -16.725   -4.324   -1.498
 VSV           CG     C    CH2       0.000    -16.546   -2.176   -1.417
 VSV           HG1C   H    H         0.000    -16.148   -2.096   -2.430
 VSV           HG2C   H    H         0.000    -16.072   -1.425   -0.781
 VSV           CD     C    C         0.000    -18.036   -1.948   -1.441
 VSV           OE1    O    OC       -0.500    -18.497   -0.863   -1.860
 VSV           OE2    O    OC       -0.500    -18.812   -2.844   -1.039
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
 VSV      OBH    n/a    CAL    START
 VSV      CAL    OBH    NAX    .
 VSV      SBG    CAL    .      .
 VSV      NAX    CAL    CAK    .
 VSV      HAX    NAX    .      .
 VSV      CAK    NAX    CAI    .
 VSV      OBE    CAK    .      .
 VSV      CAI    CAK    CAH    .
 VSV      CAH    CAI    CAF    .
 VSV      HAH    CAH    .      .
 VSV      CAF    CAH    CAG    .
 VSV      CAE    CAF    CAC    .
 VSV      HAE    CAE    .      .
 VSV      CAC    CAE    HAC    .
 VSV      HAC    CAC    .      .
 VSV      CAG    CAF    CAB    .
 VSV      HAG    CAG    .      .
 VSV      CAB    CAG    CAA    .
 VSV      HAB    CAB    .      .
 VSV      CAA    CAB    NAY    .
 VSV      NAY    CAA    CAN    .
 VSV      HAY    NAY    .      .
 VSV      CAN    NAY    CAO    .
 VSV      HAN1   CAN    .      .
 VSV      HAN2   CAN    .      .
 VSV      CAO    CAN    CAP    .
 VSV      CAQ    CAO    HAQ    .
 VSV      HAQ    CAQ    .      .
 VSV      CAP    CAO    CAR    .
 VSV      HAP    CAP    .      .
 VSV      CAR    CAP    CAS    .
 VSV      HAR    CAR    .      .
 VSV      CAS    CAR    CAT    .
 VSV      HAS    CAS    .      .
 VSV      CAT    CAS    CAU    .
 VSV      CAU    CAT    N      .
 VSV      OBC    CAU    .      .
 VSV      N      CAU    CA     .
 VSV      HB     N      .      .
 VSV      CA     N      CB     .
 VSV      HA     CA     .      .
 VSV      C      CA     OXT    .
 VSV      O      C      .      .
 VSV      OXT    C      .      .
 VSV      CB     CA     CG     .
 VSV      HB1C   CB     .      .
 VSV      HB2C   CB     .      .
 VSV      CG     CB     CD     .
 VSV      HG1C   CG     .      .
 VSV      HG2C   CG     .      .
 VSV      CD     CG     OE2    .
 VSV      OE1    CD     .      .
 VSV      OE2    CD     .      END
 VSV      CAT    CAQ    .    ADD
 VSV      CAA    CAC    .    ADD
 VSV      CAI    SBG    .    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
 VSV      OE1    CD        deloc       1.250    0.020
 VSV      OE2    CD        deloc       1.250    0.020
 VSV      CD     CG        single      1.510    0.020
 VSV      CG     CB        single      1.524    0.020
 VSV      CB     CA        single      1.524    0.020
 VSV      OXT    C         deloc       1.250    0.020
 VSV      O      C         deloc       1.250    0.020
 VSV      C      CA        single      1.500    0.020
 VSV      N      CAU       single      1.330    0.020
 VSV      CA     N         single      1.450    0.020
 VSV      OBC    CAU       double      1.220    0.020
 VSV      CAU    CAT       single      1.500    0.020
 VSV      CAT    CAQ       single      1.390    0.020
 VSV      CAT    CAS       double      1.390    0.020
 VSV      CAQ    CAO       double      1.390    0.020
 VSV      CAS    CAR       single      1.390    0.020
 VSV      CAR    CAP       double      1.390    0.020
 VSV      CAP    CAO       single      1.390    0.020
 VSV      CAO    CAN       single      1.511    0.020
 VSV      CAN    NAY       single      1.450    0.020
 VSV      NAY    CAA       single      1.350    0.020
 VSV      CAA    CAC       single      1.390    0.020
 VSV      CAA    CAB       double      1.390    0.020
 VSV      CAC    CAE       double      1.390    0.020
 VSV      CAE    CAF       single      1.390    0.020
 VSV      CAB    CAG       single      1.390    0.020
 VSV      CAG    CAF       double      1.390    0.020
 VSV      CAF    CAH       single      1.480    0.020
 VSV      CAH    CAI       double      1.483    0.020
 VSV      CAI    SBG       single      1.745    0.020
 VSV      CAI    CAK       single      1.490    0.020
 VSV      SBG    CAL       single      1.745    0.020
 VSV      NAX    CAL       single      1.340    0.020
 VSV      CAL    OBH       double      1.285    0.020
 VSV      CAK    NAX       single      1.340    0.020
 VSV      OBE    CAK       double      1.285    0.020
 VSV      HG1C   CG        single      1.092    0.020
 VSV      HG2C   CG        single      1.092    0.020
 VSV      HB1C   CB        single      1.092    0.020
 VSV      HB2C   CB        single      1.092    0.020
 VSV      HA     CA        single      1.099    0.020
 VSV      HB     N         single      1.010    0.020
 VSV      HAQ    CAQ       single      1.083    0.020
 VSV      HAS    CAS       single      1.083    0.020
 VSV      HAR    CAR       single      1.083    0.020
 VSV      HAP    CAP       single      1.083    0.020
 VSV      HAN1   CAN       single      1.092    0.020
 VSV      HAN2   CAN       single      1.092    0.020
 VSV      HAY    NAY       single      1.010    0.020
 VSV      HAC    CAC       single      1.083    0.020
 VSV      HAB    CAB       single      1.083    0.020
 VSV      HAE    CAE       single      1.083    0.020
 VSV      HAG    CAG       single      1.083    0.020
 VSV      HAH    CAH       single      1.077    0.020
 VSV      HAX    NAX       single      1.040    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
 VSV      OBH    CAL    SBG     108.000    3.000
 VSV      OBH    CAL    NAX     108.000    3.000
 VSV      SBG    CAL    NAX     108.000    3.000
 VSV      CAL    SBG    CAI      94.534    3.000
 VSV      CAL    NAX    HAX     126.000    3.000
 VSV      CAL    NAX    CAK     108.000    3.000
 VSV      HAX    NAX    CAK     126.000    3.000
 VSV      NAX    CAK    OBE     108.000    3.000
 VSV      NAX    CAK    CAI     108.000    3.000
 VSV      OBE    CAK    CAI     108.000    3.000
 VSV      CAK    CAI    CAH     117.000    3.000
 VSV      CAK    CAI    SBG     108.000    3.000
 VSV      CAH    CAI    SBG     108.000    3.000
 VSV      CAI    CAH    HAH     120.000    3.000
 VSV      CAI    CAH    CAF     120.000    3.000
 VSV      HAH    CAH    CAF     120.000    3.000
 VSV      CAH    CAF    CAE     120.000    3.000
 VSV      CAH    CAF    CAG     120.000    3.000
 VSV      CAE    CAF    CAG     120.000    3.000
 VSV      CAF    CAE    HAE     120.000    3.000
 VSV      CAF    CAE    CAC     120.000    3.000
 VSV      HAE    CAE    CAC     120.000    3.000
 VSV      CAE    CAC    HAC     120.000    3.000
 VSV      CAE    CAC    CAA     120.000    3.000
 VSV      HAC    CAC    CAA     120.000    3.000
 VSV      CAF    CAG    HAG     120.000    3.000
 VSV      CAF    CAG    CAB     120.000    3.000
 VSV      HAG    CAG    CAB     120.000    3.000
 VSV      CAG    CAB    HAB     120.000    3.000
 VSV      CAG    CAB    CAA     120.000    3.000
 VSV      HAB    CAB    CAA     120.000    3.000
 VSV      CAB    CAA    NAY     120.000    3.000
 VSV      CAB    CAA    CAC     120.000    3.000
 VSV      NAY    CAA    CAC     120.000    3.000
 VSV      CAA    NAY    HAY     120.000    3.000
 VSV      CAA    NAY    CAN     120.000    3.000
 VSV      HAY    NAY    CAN     118.500    3.000
 VSV      NAY    CAN    HAN1    109.470    3.000
 VSV      NAY    CAN    HAN2    109.470    3.000
 VSV      NAY    CAN    CAO     109.500    3.000
 VSV      HAN1   CAN    HAN2    107.900    3.000
 VSV      HAN1   CAN    CAO     109.470    3.000
 VSV      HAN2   CAN    CAO     109.470    3.000
 VSV      CAN    CAO    CAQ     120.000    3.000
 VSV      CAN    CAO    CAP     120.000    3.000
 VSV      CAQ    CAO    CAP     120.000    3.000
 VSV      CAO    CAQ    HAQ     120.000    3.000
 VSV      CAO    CAQ    CAT     120.000    3.000
 VSV      HAQ    CAQ    CAT     120.000    3.000
 VSV      CAO    CAP    HAP     120.000    3.000
 VSV      CAO    CAP    CAR     120.000    3.000
 VSV      HAP    CAP    CAR     120.000    3.000
 VSV      CAP    CAR    HAR     120.000    3.000
 VSV      CAP    CAR    CAS     120.000    3.000
 VSV      HAR    CAR    CAS     120.000    3.000
 VSV      CAR    CAS    HAS     120.000    3.000
 VSV      CAR    CAS    CAT     120.000    3.000
 VSV      HAS    CAS    CAT     120.000    3.000
 VSV      CAS    CAT    CAU     120.000    3.000
 VSV      CAS    CAT    CAQ     120.000    3.000
 VSV      CAU    CAT    CAQ     120.000    3.000
 VSV      CAT    CAU    OBC     120.500    3.000
 VSV      CAT    CAU    N       120.000    3.000
 VSV      OBC    CAU    N       123.000    3.000
 VSV      CAU    N      HB      120.000    3.000
 VSV      CAU    N      CA      121.500    3.000
 VSV      HB     N      CA      118.500    3.000
 VSV      N      CA     HA      108.550    3.000
 VSV      N      CA     C       111.600    3.000
 VSV      N      CA     CB      110.000    3.000
 VSV      HA     CA     C       108.810    3.000
 VSV      HA     CA     CB      108.340    3.000
 VSV      C      CA     CB      109.470    3.000
 VSV      CA     C      O       118.500    3.000
 VSV      CA     C      OXT     118.500    3.000
 VSV      O      C      OXT     123.000    3.000
 VSV      CA     CB     HB1C    109.470    3.000
 VSV      CA     CB     HB2C    109.470    3.000
 VSV      CA     CB     CG      111.000    3.000
 VSV      HB1C   CB     HB2C    107.900    3.000
 VSV      HB1C   CB     CG      109.470    3.000
 VSV      HB2C   CB     CG      109.470    3.000
 VSV      CB     CG     HG1C    109.470    3.000
 VSV      CB     CG     HG2C    109.470    3.000
 VSV      CB     CG     CD      109.470    3.000
 VSV      HG1C   CG     HG2C    107.900    3.000
 VSV      HG1C   CG     CD      109.470    3.000
 VSV      HG2C   CG     CD      109.470    3.000
 VSV      CG     CD     OE1     118.500    3.000
 VSV      CG     CD     OE2     118.500    3.000
 VSV      OE1    CD     OE2     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
 VSV      CONST_1  OBH    CAL    SBG    CAI      180.000    0.000   0
 VSV      CONST_2  OBH    CAL    NAX    CAK      180.000    0.000   0
 VSV      CONST_3  CAL    NAX    CAK    CAI        0.000    0.000   0
 VSV      CONST_4  NAX    CAK    CAI    CAH      180.000    0.000   0
 VSV      CONST_5  CAK    CAI    SBG    CAL        0.000    0.000   0
 VSV      CONST_6  CAK    CAI    CAH    CAF     -172.742    0.000   0
 VSV      var_1    CAI    CAH    CAF    CAG       21.380   20.000   1
 VSV      CONST_7  CAH    CAF    CAE    CAC      180.000    0.000   0
 VSV      CONST_8  CAF    CAE    CAC    CAA        0.000    0.000   0
 VSV      CONST_9  CAH    CAF    CAG    CAB      180.000    0.000   0
 VSV      CONST_10 CAF    CAG    CAB    CAA        0.000    0.000   0
 VSV      CONST_11 CAG    CAB    CAA    NAY      180.000    0.000   0
 VSV      CONST_12 CAB    CAA    CAC    CAE        0.000    0.000   0
 VSV      var_2    CAB    CAA    NAY    CAN       -0.292   20.000   1
 VSV      var_3    CAA    NAY    CAN    CAO     -179.994   20.000   3
 VSV      var_4    NAY    CAN    CAO    CAP      -90.024   20.000   2
 VSV      CONST_13 CAN    CAO    CAQ    CAT      180.000    0.000   0
 VSV      CONST_14 CAN    CAO    CAP    CAR      180.000    0.000   0
 VSV      CONST_15 CAO    CAP    CAR    CAS        0.000    0.000   0
 VSV      CONST_16 CAP    CAR    CAS    CAT        0.000    0.000   0
 VSV      CONST_17 CAR    CAS    CAT    CAU      180.000    0.000   0
 VSV      CONST_18 CAS    CAT    CAQ    CAO        0.000    0.000   0
 VSV      var_5    CAS    CAT    CAU    N         -0.279   20.000   1
 VSV      CONST_19 CAT    CAU    N      CA       180.000    0.000   0
 VSV      var_6    CAU    N      CA     CB      -155.005   20.000   3
 VSV      var_7    N      CA     C      OXT        0.042   20.000   3
 VSV      var_8    N      CA     CB     CG        64.986   20.000   3
 VSV      var_9    CA     CB     CG     CD       179.968   20.000   3
 VSV      var_10   CB     CG     CD     OE2        0.068   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
 VSV      chir_01  CA     CB     C      N         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
 VSV      plan-1    CD        0.020
 VSV      plan-1    OE1       0.020
 VSV      plan-1    OE2       0.020
 VSV      plan-1    CG        0.020
 VSV      plan-2    C         0.020
 VSV      plan-2    OXT       0.020
 VSV      plan-2    O         0.020
 VSV      plan-2    CA        0.020
 VSV      plan-3    N         0.020
 VSV      plan-3    CAU       0.020
 VSV      plan-3    CA        0.020
 VSV      plan-3    HB        0.020
 VSV      plan-4    CAU       0.020
 VSV      plan-4    N         0.020
 VSV      plan-4    OBC       0.020
 VSV      plan-4    CAT       0.020
 VSV      plan-4    HB        0.020
 VSV      plan-5    CAT       0.020
 VSV      plan-5    CAU       0.020
 VSV      plan-5    CAQ       0.020
 VSV      plan-5    CAS       0.020
 VSV      plan-5    CAR       0.020
 VSV      plan-5    CAP       0.020
 VSV      plan-5    CAO       0.020
 VSV      plan-5    HAQ       0.020
 VSV      plan-5    HAS       0.020
 VSV      plan-5    HAR       0.020
 VSV      plan-5    HAP       0.020
 VSV      plan-5    CAN       0.020
 VSV      plan-6    NAY       0.020
 VSV      plan-6    CAN       0.020
 VSV      plan-6    CAA       0.020
 VSV      plan-6    HAY       0.020
 VSV      plan-7    CAA       0.020
 VSV      plan-7    NAY       0.020
 VSV      plan-7    CAC       0.020
 VSV      plan-7    CAB       0.020
 VSV      plan-7    CAE       0.020
 VSV      plan-7    CAG       0.020
 VSV      plan-7    CAF       0.020
 VSV      plan-7    HAC       0.020
 VSV      plan-7    HAE       0.020
 VSV      plan-7    HAB       0.020
 VSV      plan-7    HAG       0.020
 VSV      plan-7    CAH       0.020
 VSV      plan-7    HAY       0.020
 VSV      plan-7    HAH       0.020
 VSV      plan-8    CAH       0.020
 VSV      plan-8    CAF       0.020
 VSV      plan-8    CAI       0.020
 VSV      plan-8    HAH       0.020
 VSV      plan-8    SBG       0.020
 VSV      plan-8    CAK       0.020
 VSV      plan-8    CAL       0.020
 VSV      plan-8    NAX       0.020
 VSV      plan-8    OBH       0.020
 VSV      plan-8    HAX       0.020
 VSV      plan-8    OBE       0.020
# ------------------------------------------------------
