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
GVS      GVS '"ethyl {3-[4-amino-5-{3-[(cyclopropy' non-polymer        50  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GVS
#
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
 GVS           OBB    O    O        -0.500      0.000    0.000    0.000
 GVS           CAV    C    C         0.000      1.039   -0.493    0.493
 GVS           OAW    O    O2       -0.500      1.912    0.254    0.988
 GVS           CAX    C    CH2       0.000      1.717    1.737    0.993
 GVS           HAX1   H    H         0.000      0.799    1.952    1.543
 GVS           HAX2   H    H         0.000      1.603    2.062   -0.043
 GVS           CAY    C    CH3       0.000      2.887    2.482    1.638
 GVS           HAY3   H    H         0.000      2.999    2.167    2.644
 GVS           HAY2   H    H         0.000      3.779    2.275    1.104
 GVS           HAY1   H    H         0.000      2.701    3.526    1.616
 GVS           CAU    C    CH2       0.000      1.239   -1.986    0.490
 GVS           HAU1   H    H         0.000      1.288   -2.349    1.519
 GVS           HAU2   H    H         0.000      2.172   -2.227   -0.024
 GVS           CAT    C    CT        0.000      0.069   -2.656   -0.233
 GVS           CBA    C    CH2       0.000      0.023   -2.370   -1.747
 GVS           HBA1   H    H         0.000      0.946   -2.139   -2.283
 GVS           HBA2   H    H         0.000     -0.795   -1.776   -2.161
 GVS           OAZ    O    O2        0.000     -0.280   -3.772   -1.888
 GVS           CAS    C    CH2       0.000      0.339   -4.119   -0.633
 GVS           HAS2   H    H         0.000      1.412   -4.316   -0.595
 GVS           HAS1   H    H         0.000     -0.178   -4.788    0.059
 GVS           NAR    N    NR6       0.000     -1.214   -2.456    0.445
 GVS           CAQ    C    CR16      0.000     -2.133   -1.612   -0.096
 GVS           HAQ    H    H         0.000     -1.921   -1.091   -1.022
 GVS           CAM    C    CR6       0.000     -1.464   -3.109    1.592
 GVS           OAN    O    O         0.000     -0.613   -3.856    2.044
 GVS           NAD    N    NRD6      0.000     -2.609   -2.961    2.255
 GVS           CAC    C    CR6       0.000     -3.559   -2.158    1.797
 GVS           NAA    N    NH2       0.000     -4.740   -2.009    2.484
 GVS           HAA2   H    H         0.000     -4.895   -2.512    3.349
 GVS           HAA1   H    H         0.000     -5.464   -1.394    2.130
 GVS           CAL    C    CR6       0.000     -3.329   -1.431    0.545
 GVS           CAK    C    CSP       0.000     -4.325   -0.552    0.011
 GVS           CAJ    C    CSP       0.000     -5.141    0.169   -0.428
 GVS           CAI    C    CH2       0.000     -6.166    1.072   -0.978
 GVS           HAI1   H    H         0.000     -5.679    1.902   -1.495
 GVS           HAI2   H    H         0.000     -6.780    1.463   -0.164
 GVS           NAH    N    NH1       0.000     -7.012    0.335   -1.921
 GVS           HAH    H    H         0.000     -6.712   -0.564   -2.272
 GVS           SAG    S    ST        0.000     -8.458    0.975   -2.410
 GVS           OAP    O    OS        0.000     -9.115    1.323   -1.198
 GVS           OAB    O    OS        0.000     -9.000   -0.007   -3.280
 GVS           CAF    C    CH1       0.000     -8.003    2.467   -3.336
 GVS           HAF    H    H         0.000     -7.120    3.017   -2.981
 GVS           CAO    C    CH2       0.000     -8.244    2.461   -4.847
 GVS           HAO2   H    H         0.000     -8.855    1.730   -5.383
 GVS           HAO1   H    H         0.000     -7.742    3.111   -5.567
 GVS           CAE    C    CH2       0.000     -9.137    3.302   -3.933
 GVS           HAE2   H    H         0.000     -9.061    4.354   -4.216
 GVS           HAE1   H    H         0.000    -10.174    2.973   -4.032
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
 GVS      OBB    n/a    CAV    START
 GVS      CAV    OBB    CAU    .
 GVS      OAW    CAV    CAX    .
 GVS      CAX    OAW    CAY    .
 GVS      HAX1   CAX    .      .
 GVS      HAX2   CAX    .      .
 GVS      CAY    CAX    HAY1   .
 GVS      HAY3   CAY    .      .
 GVS      HAY2   CAY    .      .
 GVS      HAY1   CAY    .      .
 GVS      CAU    CAV    CAT    .
 GVS      HAU1   CAU    .      .
 GVS      HAU2   CAU    .      .
 GVS      CAT    CAU    NAR    .
 GVS      CBA    CAT    OAZ    .
 GVS      HBA1   CBA    .      .
 GVS      HBA2   CBA    .      .
 GVS      OAZ    CBA    CAS    .
 GVS      CAS    OAZ    HAS1   .
 GVS      HAS2   CAS    .      .
 GVS      HAS1   CAS    .      .
 GVS      NAR    CAT    CAM    .
 GVS      CAQ    NAR    HAQ    .
 GVS      HAQ    CAQ    .      .
 GVS      CAM    NAR    NAD    .
 GVS      OAN    CAM    .      .
 GVS      NAD    CAM    CAC    .
 GVS      CAC    NAD    CAL    .
 GVS      NAA    CAC    HAA1   .
 GVS      HAA2   NAA    .      .
 GVS      HAA1   NAA    .      .
 GVS      CAL    CAC    CAK    .
 GVS      CAK    CAL    CAJ    .
 GVS      CAJ    CAK    CAI    .
 GVS      CAI    CAJ    NAH    .
 GVS      HAI1   CAI    .      .
 GVS      HAI2   CAI    .      .
 GVS      NAH    CAI    SAG    .
 GVS      HAH    NAH    .      .
 GVS      SAG    NAH    CAF    .
 GVS      OAP    SAG    .      .
 GVS      OAB    SAG    .      .
 GVS      CAF    SAG    CAE    .
 GVS      HAF    CAF    .      .
 GVS      CAO    CAF    HAO1   .
 GVS      HAO2   CAO    .      .
 GVS      HAO1   CAO    .      .
 GVS      CAE    CAF    HAE1   .
 GVS      HAE2   CAE    .      .
 GVS      HAE1   CAE    .      END
 GVS      CAE    CAO    .    ADD
 GVS      CAL    CAQ    .    ADD
 GVS      CAT    CAS    .    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
 GVS      CAE    CAO       single      1.524    0.020
 GVS      CAE    CAF       single      1.524    0.020
 GVS      CAO    CAF       single      1.524    0.020
 GVS      CAF    SAG       single      1.665    0.020
 GVS      OAP    SAG       double      1.436    0.020
 GVS      OAB    SAG       double      1.436    0.020
 GVS      SAG    NAH       single      1.600    0.020
 GVS      NAH    CAI       single      1.450    0.020
 GVS      CAI    CAJ       single      1.470    0.020
 GVS      CAJ    CAK       triple      1.180    0.020
 GVS      CAK    CAL       single      1.285    0.020
 GVS      CAL    CAQ       double      1.390    0.020
 GVS      CAL    CAC       single      1.487    0.020
 GVS      CAQ    NAR       single      1.337    0.020
 GVS      NAA    CAC       single      1.355    0.020
 GVS      CAC    NAD       double      1.350    0.020
 GVS      NAD    CAM       single      1.350    0.020
 GVS      OAN    CAM       double      1.250    0.020
 GVS      CAM    NAR       single      1.410    0.020
 GVS      NAR    CAT       single      1.465    0.020
 GVS      CAT    CAS       single      1.524    0.020
 GVS      CBA    CAT       single      1.524    0.020
 GVS      CAT    CAU       single      1.524    0.020
 GVS      CAS    OAZ       single      1.426    0.020
 GVS      OAZ    CBA       single      1.426    0.020
 GVS      CAU    CAV       single      1.510    0.020
 GVS      CAV    OBB       deloc       1.220    0.020
 GVS      OAW    CAV       deloc       1.454    0.020
 GVS      CAX    OAW       single      1.426    0.020
 GVS      CAY    CAX       single      1.513    0.020
 GVS      HAE1   CAE       single      1.092    0.020
 GVS      HAE2   CAE       single      1.092    0.020
 GVS      HAO1   CAO       single      1.092    0.020
 GVS      HAO2   CAO       single      1.092    0.020
 GVS      HAF    CAF       single      1.099    0.020
 GVS      HAH    NAH       single      1.010    0.020
 GVS      HAI1   CAI       single      1.092    0.020
 GVS      HAI2   CAI       single      1.092    0.020
 GVS      HAQ    CAQ       single      1.083    0.020
 GVS      HAA1   NAA       single      1.010    0.020
 GVS      HAA2   NAA       single      1.010    0.020
 GVS      HAS1   CAS       single      1.092    0.020
 GVS      HAS2   CAS       single      1.092    0.020
 GVS      HBA1   CBA       single      1.092    0.020
 GVS      HBA2   CBA       single      1.092    0.020
 GVS      HAU1   CAU       single      1.092    0.020
 GVS      HAU2   CAU       single      1.092    0.020
 GVS      HAX1   CAX       single      1.092    0.020
 GVS      HAX2   CAX       single      1.092    0.020
 GVS      HAY1   CAY       single      1.059    0.020
 GVS      HAY2   CAY       single      1.059    0.020
 GVS      HAY3   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
 GVS      OBB    CAV    OAW     119.000    3.000
 GVS      OBB    CAV    CAU     120.500    3.000
 GVS      OAW    CAV    CAU     120.000    3.000
 GVS      CAV    OAW    CAX     120.000    3.000
 GVS      OAW    CAX    HAX1    109.470    3.000
 GVS      OAW    CAX    HAX2    109.470    3.000
 GVS      OAW    CAX    CAY     109.470    3.000
 GVS      HAX1   CAX    HAX2    107.900    3.000
 GVS      HAX1   CAX    CAY     109.470    3.000
 GVS      HAX2   CAX    CAY     109.470    3.000
 GVS      CAX    CAY    HAY3    109.470    3.000
 GVS      CAX    CAY    HAY2    109.470    3.000
 GVS      CAX    CAY    HAY1    109.470    3.000
 GVS      HAY3   CAY    HAY2    109.470    3.000
 GVS      HAY3   CAY    HAY1    109.470    3.000
 GVS      HAY2   CAY    HAY1    109.470    3.000
 GVS      CAV    CAU    HAU1    109.470    3.000
 GVS      CAV    CAU    HAU2    109.470    3.000
 GVS      CAV    CAU    CAT     109.470    3.000
 GVS      HAU1   CAU    HAU2    107.900    3.000
 GVS      HAU1   CAU    CAT     109.470    3.000
 GVS      HAU2   CAU    CAT     109.470    3.000
 GVS      CAU    CAT    CBA     111.000    3.000
 GVS      CAU    CAT    NAR     109.500    3.000
 GVS      CAU    CAT    CAS     111.000    3.000
 GVS      CBA    CAT    NAR     109.500    3.000
 GVS      CBA    CAT    CAS     111.000    3.000
 GVS      NAR    CAT    CAS     109.500    3.000
 GVS      CAT    CBA    HBA1    109.470    3.000
 GVS      CAT    CBA    HBA2    109.470    3.000
 GVS      CAT    CBA    OAZ     109.500    3.000
 GVS      HBA1   CBA    HBA2    107.900    3.000
 GVS      HBA1   CBA    OAZ     109.470    3.000
 GVS      HBA2   CBA    OAZ     109.470    3.000
 GVS      CBA    OAZ    CAS     111.800    3.000
 GVS      OAZ    CAS    HAS2    109.470    3.000
 GVS      OAZ    CAS    HAS1    109.470    3.000
 GVS      OAZ    CAS    CAT     109.500    3.000
 GVS      HAS2   CAS    HAS1    107.900    3.000
 GVS      HAS2   CAS    CAT     109.470    3.000
 GVS      HAS1   CAS    CAT     109.470    3.000
 GVS      CAT    NAR    CAQ     120.000    3.000
 GVS      CAT    NAR    CAM     120.000    3.000
 GVS      CAQ    NAR    CAM     120.000    3.000
 GVS      NAR    CAQ    HAQ     120.000    3.000
 GVS      NAR    CAQ    CAL     120.000    3.000
 GVS      HAQ    CAQ    CAL     120.000    3.000
 GVS      NAR    CAM    OAN     120.000    3.000
 GVS      NAR    CAM    NAD     120.000    3.000
 GVS      OAN    CAM    NAD     120.000    3.000
 GVS      CAM    NAD    CAC     120.000    3.000
 GVS      NAD    CAC    NAA     120.000    3.000
 GVS      NAD    CAC    CAL     120.000    3.000
 GVS      NAA    CAC    CAL     120.000    3.000
 GVS      CAC    NAA    HAA2    120.000    3.000
 GVS      CAC    NAA    HAA1    120.000    3.000
 GVS      HAA2   NAA    HAA1    120.000    3.000
 GVS      CAC    CAL    CAK     120.000    3.000
 GVS      CAC    CAL    CAQ     120.000    3.000
 GVS      CAK    CAL    CAQ     120.000    3.000
 GVS      CAL    CAK    CAJ     180.000    3.000
 GVS      CAK    CAJ    CAI     180.000    3.000
 GVS      CAJ    CAI    HAI1    109.500    3.000
 GVS      CAJ    CAI    HAI2    109.500    3.000
 GVS      CAJ    CAI    NAH     109.500    3.000
 GVS      HAI1   CAI    HAI2    107.900    3.000
 GVS      HAI1   CAI    NAH     109.470    3.000
 GVS      HAI2   CAI    NAH     109.470    3.000
 GVS      CAI    NAH    HAH     118.500    3.000
 GVS      CAI    NAH    SAG     120.000    3.000
 GVS      HAH    NAH    SAG     120.000    3.000
 GVS      NAH    SAG    OAP     109.500    3.000
 GVS      NAH    SAG    OAB     109.500    3.000
 GVS      NAH    SAG    CAF     109.500    3.000
 GVS      OAP    SAG    OAB     109.500    3.000
 GVS      OAP    SAG    CAF     109.500    3.000
 GVS      OAB    SAG    CAF     109.500    3.000
 GVS      SAG    CAF    HAF     109.500    3.000
 GVS      SAG    CAF    CAO     109.500    3.000
 GVS      SAG    CAF    CAE     109.500    3.000
 GVS      HAF    CAF    CAO     108.340    3.000
 GVS      HAF    CAF    CAE     108.340    3.000
 GVS      CAO    CAF    CAE      60.000    3.000
 GVS      CAF    CAO    HAO2    109.470    3.000
 GVS      CAF    CAO    HAO1    109.470    3.000
 GVS      CAF    CAO    CAE      60.000    3.000
 GVS      HAO2   CAO    HAO1    107.900    3.000
 GVS      HAO2   CAO    CAE     109.470    3.000
 GVS      HAO1   CAO    CAE     109.470    3.000
 GVS      CAF    CAE    HAE2    109.470    3.000
 GVS      CAF    CAE    HAE1    109.470    3.000
 GVS      CAF    CAE    CAO      60.000    3.000
 GVS      HAE2   CAE    HAE1    107.900    3.000
 GVS      HAE2   CAE    CAO     109.470    3.000
 GVS      HAE1   CAE    CAO     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
 GVS      var_1    OBB    CAV    OAW    CAX        0.034   20.000   1
 GVS      var_2    CAV    OAW    CAX    CAY     -179.980   20.000   1
 GVS      var_3    OAW    CAX    CAY    HAY1     179.999   20.000   3
 GVS      var_4    OBB    CAV    CAU    CAT        2.855   20.000   3
 GVS      var_5    CAV    CAU    CAT    NAR      -63.786   20.000   1
 GVS      var_6    CAU    CAT    CAS    OAZ     -136.891   20.000   1
 GVS      var_7    CAU    CAT    CBA    OAZ      136.839   20.000   1
 GVS      var_8    CAT    CBA    OAZ    CAS      -24.183   20.000   1
 GVS      var_9    CBA    OAZ    CAS    CAT       24.193   20.000   1
 GVS      var_10   CAU    CAT    NAR    CAM      -72.530   20.000   1
 GVS      CONST_1  CAT    NAR    CAQ    CAL      180.000    0.000   0
 GVS      CONST_2  CAT    NAR    CAM    NAD      180.000    0.000   0
 GVS      CONST_3  NAR    CAM    NAD    CAC        0.000    0.000   0
 GVS      CONST_4  CAM    NAD    CAC    CAL        0.000    0.000   0
 GVS      CONST_5  NAD    CAC    NAA    HAA1    -179.938    0.000   0
 GVS      CONST_6  NAD    CAC    CAL    CAK      180.000    0.000   0
 GVS      CONST_7  CAC    CAL    CAQ    NAR        0.000    0.000   0
 GVS      var_11   CAC    CAL    CAK    CAJ      114.444   20.000   1
 GVS      var_12   CAL    CAK    CAJ    CAI      153.148   20.000   1
 GVS      var_13   CAK    CAJ    CAI    NAH       -0.292   20.000   1
 GVS      var_14   CAJ    CAI    NAH    SAG      165.000   20.000   3
 GVS      var_15   CAI    NAH    SAG    CAF       64.984   20.000   1
 GVS      var_16   NAH    SAG    CAF    CAE      179.953   20.000   1
 GVS      var_17   SAG    CAF    CAO    CAE      107.493   20.000   3
 GVS      var_18   SAG    CAF    CAE    CAO     -107.443   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
 GVS      chir_01  CAF    CAE    CAO    SAG       positiv
 GVS      chir_02  SAG    CAF    OAP    OAB       negativ
 GVS      chir_03  CAT    NAR    CAS    CBA       negativ
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
 GVS      plan-1    NAH       0.020
 GVS      plan-1    SAG       0.020
 GVS      plan-1    CAI       0.020
 GVS      plan-1    HAH       0.020
 GVS      plan-2    CAL       0.020
 GVS      plan-2    CAK       0.020
 GVS      plan-2    CAQ       0.020
 GVS      plan-2    CAC       0.020
 GVS      plan-2    NAD       0.020
 GVS      plan-2    CAM       0.020
 GVS      plan-2    NAR       0.020
 GVS      plan-2    HAQ       0.020
 GVS      plan-2    NAA       0.020
 GVS      plan-2    OAN       0.020
 GVS      plan-2    CAT       0.020
 GVS      plan-2    HAA2      0.020
 GVS      plan-2    HAA1      0.020
 GVS      plan-3    NAA       0.020
 GVS      plan-3    CAC       0.020
 GVS      plan-3    HAA1      0.020
 GVS      plan-3    HAA2      0.020
 GVS      plan-4    CAV       0.020
 GVS      plan-4    CAU       0.020
 GVS      plan-4    OBB       0.020
 GVS      plan-4    OAW       0.020
# ------------------------------------------------------
