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
GVD      GVD '[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-' non-polymer        48  29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GVD
#
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
 GVD           NAA    N    NS        0.000      0.000    0.000    0.000
 GVD           CAB    C    CSP       0.000     -0.070   -0.825    0.813
 GVD           CA0    C    CH2       0.000     -0.115   -1.859    1.838
 GVD           HA01   H    H         0.000     -0.360   -2.836    1.416
 GVD           HA02   H    H         0.000     -0.829   -1.615    2.627
 GVD           CAT    C    CH1       0.000      1.299   -1.894    2.421
 GVD           HAT    H    H         0.000      1.322   -2.664    3.205
 GVD           CAE    C    CR16      0.000      1.628   -0.573    3.060
 GVD           HAE    H    H         0.000      0.954   -0.197    3.820
 GVD           CAG    C    CR16      0.000      2.699    0.168    2.752
 GVD           HAG    H    H         0.000      2.867    1.109    3.263
 GVD           CAF    C    CR16      0.000      2.288   -2.288    1.358
 GVD           HAF    H    H         0.000      2.115   -3.215    0.825
 GVD           CAH    C    CR16      0.000      3.367   -1.569    1.028
 GVD           HAH    H    H         0.000      4.033   -1.925    0.252
 GVD           CAU    C    CR6       0.000      3.659   -0.289    1.716
 GVD           NAQ    N    N         0.000      4.715    0.392    1.403
 GVD           C2     C    CR6       0.000      5.524   -0.173    0.405
 GVD           N1     N    NRD6      0.000      5.237    0.176   -0.856
 GVD           N3     N    NRD6      0.000      6.496   -1.001    0.827
 GVD           C4     C    CR66      0.000      7.274   -1.546   -0.125
 GVD           CAI    C    CR16      0.000      8.308   -2.417    0.212
 GVD           HAI    H    H         0.000      8.481   -2.653    1.255
 GVD           CAC    C    CR16      0.000      9.126   -2.993   -0.762
 GVD           HAC    H    H         0.000      9.922   -3.667   -0.470
 GVD           CAD    C    CR16      0.000      8.922   -2.702   -2.106
 GVD           HAD    H    H         0.000      9.556   -3.147   -2.863
 GVD           CAJ    C    CR16      0.000      7.896   -1.835   -2.473
 GVD           HAJ    H    H         0.000      7.729   -1.604   -3.518
 GVD           C5     C    CR66      0.000      7.076   -1.261   -1.486
 GVD           C6     C    CR6       0.000      6.034   -0.387   -1.784
 GVD           NAR    N    NH1       0.000      5.775   -0.050   -3.136
 GVD           HAR    H    H         0.000      6.596   -0.065   -3.724
 GVD           CAV    C    CR5       0.000      4.598    0.300   -3.816
 GVD           CAK    C    CR15      0.000      4.646    0.584   -5.170
 GVD           HAK    H    H         0.000      5.504    0.578   -5.831
 GVD           NAN    N    NRD5      0.000      3.418    0.385   -3.254
 GVD           NAS    N    NR15      0.000      2.650    0.742   -4.297
 GVD           HAS    H    H         0.000      1.626    0.903   -4.218
 GVD           CAX    C    CR5       0.000      3.338    0.875   -5.468
 GVD           CBB    C    CH1       0.000      2.762    1.266   -6.823
 GVD           HBB    H    H         0.000      2.747    2.343   -7.042
 GVD           CAM    C    CH2       0.000      2.987    0.361   -8.007
 GVD           HAM2   H    H         0.000      3.334   -0.673   -7.950
 GVD           HAM1   H    H         0.000      2.944    0.672   -9.053
 GVD           CAL    C    CH2       0.000      1.620    0.466   -7.395
 GVD           HAL2   H    H         0.000      0.912    0.829   -8.144
 GVD           HAL1   H    H         0.000      1.302   -0.516   -7.041
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
 GVD      NAA    n/a    CAB    START
 GVD      CAB    NAA    CA0    .
 GVD      CA0    CAB    CAT    .
 GVD      HA01   CA0    .      .
 GVD      HA02   CA0    .      .
 GVD      CAT    CA0    CAF    .
 GVD      HAT    CAT    .      .
 GVD      CAE    CAT    CAG    .
 GVD      HAE    CAE    .      .
 GVD      CAG    CAE    HAG    .
 GVD      HAG    CAG    .      .
 GVD      CAF    CAT    CAH    .
 GVD      HAF    CAF    .      .
 GVD      CAH    CAF    CAU    .
 GVD      HAH    CAH    .      .
 GVD      CAU    CAH    NAQ    .
 GVD      NAQ    CAU    C2     .
 GVD      C2     NAQ    N3     .
 GVD      N1     C2     .      .
 GVD      N3     C2     C4     .
 GVD      C4     N3     C5     .
 GVD      CAI    C4     CAC    .
 GVD      HAI    CAI    .      .
 GVD      CAC    CAI    CAD    .
 GVD      HAC    CAC    .      .
 GVD      CAD    CAC    CAJ    .
 GVD      HAD    CAD    .      .
 GVD      CAJ    CAD    HAJ    .
 GVD      HAJ    CAJ    .      .
 GVD      C5     C4     C6     .
 GVD      C6     C5     NAR    .
 GVD      NAR    C6     CAV    .
 GVD      HAR    NAR    .      .
 GVD      CAV    NAR    NAN    .
 GVD      CAK    CAV    HAK    .
 GVD      HAK    CAK    .      .
 GVD      NAN    CAV    NAS    .
 GVD      NAS    NAN    CAX    .
 GVD      HAS    NAS    .      .
 GVD      CAX    NAS    CBB    .
 GVD      CBB    CAX    CAL    .
 GVD      HBB    CBB    .      .
 GVD      CAM    CBB    HAM1   .
 GVD      HAM2   CAM    .      .
 GVD      HAM1   CAM    .      .
 GVD      CAL    CBB    HAL1   .
 GVD      HAL2   CAL    .      .
 GVD      HAL1   CAL    .      END
 GVD      CAL    CAM    .    ADD
 GVD      CAX    CAK    .    ADD
 GVD      C6     N1     .    ADD
 GVD      C5     CAJ    .    ADD
 GVD      CAU    CAG    .    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
 GVD      CAL    CAM       single      1.524    0.020
 GVD      CAL    CBB       single      1.524    0.020
 GVD      CAM    CBB       single      1.524    0.020
 GVD      CBB    CAX       single      1.480    0.020
 GVD      CAX    CAK       double      1.387    0.020
 GVD      CAX    NAS       single      1.340    0.020
 GVD      NAS    NAN       single      1.402    0.020
 GVD      CAK    CAV       single      1.387    0.020
 GVD      NAN    CAV       double      1.350    0.020
 GVD      CAV    NAR       single      1.350    0.020
 GVD      NAR    C6        single      1.350    0.020
 GVD      C6     N1        double      1.350    0.020
 GVD      C6     C5        single      1.490    0.020
 GVD      C5     CAJ       double      1.390    0.020
 GVD      CAJ    CAD       single      1.390    0.020
 GVD      CAD    CAC       double      1.390    0.020
 GVD      CAC    CAI       single      1.390    0.020
 GVD      C5     C4        single      1.490    0.020
 GVD      CAI    C4        double      1.390    0.020
 GVD      C4     N3        single      1.350    0.020
 GVD      N1     C2        single      1.350    0.020
 GVD      N3     C2        double      1.350    0.020
 GVD      C2     NAQ       single      1.400    0.020
 GVD      NAQ    CAU       double      1.355    0.020
 GVD      CAU    CAG       single      1.390    0.020
 GVD      CAG    CAE       double      1.390    0.020
 GVD      CAB    NAA       triple      1.158    0.020
 GVD      CAU    CAH       single      1.390    0.020
 GVD      CAH    CAF       double      1.390    0.020
 GVD      CA0    CAB       single      1.470    0.020
 GVD      CAE    CAT       single      1.460    0.020
 GVD      CAF    CAT       single      1.460    0.020
 GVD      CAT    CA0       single      1.524    0.020
 GVD      HAL1   CAL       single      1.092    0.020
 GVD      HAL2   CAL       single      1.092    0.020
 GVD      HAM1   CAM       single      1.092    0.020
 GVD      HAM2   CAM       single      1.092    0.020
 GVD      HBB    CBB       single      1.099    0.020
 GVD      HAK    CAK       single      1.083    0.020
 GVD      HAS    NAS       single      1.040    0.020
 GVD      HAR    NAR       single      1.010    0.020
 GVD      HAJ    CAJ       single      1.083    0.020
 GVD      HAD    CAD       single      1.083    0.020
 GVD      HAC    CAC       single      1.083    0.020
 GVD      HAI    CAI       single      1.083    0.020
 GVD      HAG    CAG       single      1.083    0.020
 GVD      HAH    CAH       single      1.083    0.020
 GVD      HAE    CAE       single      1.083    0.020
 GVD      HAT    CAT       single      1.099    0.020
 GVD      HA01   CA0       single      1.092    0.020
 GVD      HA02   CA0       single      1.092    0.020
 GVD      HAF    CAF       single      1.083    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
 GVD      NAA    CAB    CA0     180.000    3.000
 GVD      CAB    CA0    HA01    109.500    3.000
 GVD      CAB    CA0    HA02    109.500    3.000
 GVD      CAB    CA0    CAT     109.500    3.000
 GVD      HA01   CA0    HA02    107.900    3.000
 GVD      HA01   CA0    CAT     109.470    3.000
 GVD      HA02   CA0    CAT     109.470    3.000
 GVD      CA0    CAT    HAT     108.340    3.000
 GVD      CA0    CAT    CAE     109.500    3.000
 GVD      CA0    CAT    CAF     109.500    3.000
 GVD      HAT    CAT    CAE     109.500    3.000
 GVD      HAT    CAT    CAF     109.500    3.000
 GVD      CAE    CAT    CAF     109.500    3.000
 GVD      CAT    CAE    HAE     120.000    3.000
 GVD      CAT    CAE    CAG     120.000    3.000
 GVD      HAE    CAE    CAG     120.000    3.000
 GVD      CAE    CAG    HAG     120.000    3.000
 GVD      CAE    CAG    CAU     120.000    3.000
 GVD      HAG    CAG    CAU     120.000    3.000
 GVD      CAT    CAF    HAF     120.000    3.000
 GVD      CAT    CAF    CAH     120.000    3.000
 GVD      HAF    CAF    CAH     120.000    3.000
 GVD      CAF    CAH    HAH     120.000    3.000
 GVD      CAF    CAH    CAU     120.000    3.000
 GVD      HAH    CAH    CAU     120.000    3.000
 GVD      CAH    CAU    NAQ     120.000    3.000
 GVD      CAH    CAU    CAG     120.000    3.000
 GVD      NAQ    CAU    CAG     120.000    3.000
 GVD      CAU    NAQ    C2      120.000    3.000
 GVD      NAQ    C2     N1      120.000    3.000
 GVD      NAQ    C2     N3      120.000    3.000
 GVD      N1     C2     N3      120.000    3.000
 GVD      C2     N1     C6      120.000    3.000
 GVD      C2     N3     C4      120.000    3.000
 GVD      N3     C4     CAI     120.000    3.000
 GVD      N3     C4     C5      120.000    3.000
 GVD      CAI    C4     C5      120.000    3.000
 GVD      C4     CAI    HAI     120.000    3.000
 GVD      C4     CAI    CAC     120.000    3.000
 GVD      HAI    CAI    CAC     120.000    3.000
 GVD      CAI    CAC    HAC     120.000    3.000
 GVD      CAI    CAC    CAD     120.000    3.000
 GVD      HAC    CAC    CAD     120.000    3.000
 GVD      CAC    CAD    HAD     120.000    3.000
 GVD      CAC    CAD    CAJ     120.000    3.000
 GVD      HAD    CAD    CAJ     120.000    3.000
 GVD      CAD    CAJ    HAJ     120.000    3.000
 GVD      CAD    CAJ    C5      120.000    3.000
 GVD      HAJ    CAJ    C5      120.000    3.000
 GVD      C4     C5     C6      120.000    3.000
 GVD      C4     C5     CAJ     120.000    3.000
 GVD      C6     C5     CAJ     120.000    3.000
 GVD      C5     C6     NAR     120.000    3.000
 GVD      C5     C6     N1      120.000    3.000
 GVD      NAR    C6     N1      120.000    3.000
 GVD      C6     NAR    HAR     120.000    3.000
 GVD      C6     NAR    CAV     120.000    3.000
 GVD      HAR    NAR    CAV     120.000    3.000
 GVD      NAR    CAV    CAK     126.000    3.000
 GVD      NAR    CAV    NAN     108.000    3.000
 GVD      CAK    CAV    NAN     108.000    3.000
 GVD      CAV    CAK    HAK     126.000    3.000
 GVD      CAV    CAK    CAX     108.000    3.000
 GVD      HAK    CAK    CAX     126.000    3.000
 GVD      CAV    NAN    NAS     108.000    3.000
 GVD      NAN    NAS    HAS     108.000    3.000
 GVD      NAN    NAS    CAX     108.000    3.000
 GVD      HAS    NAS    CAX     126.000    3.000
 GVD      NAS    CAX    CBB     126.000    3.000
 GVD      NAS    CAX    CAK     108.000    3.000
 GVD      CBB    CAX    CAK     108.000    3.000
 GVD      CAX    CBB    HBB     109.470    3.000
 GVD      CAX    CBB    CAM     109.470    3.000
 GVD      CAX    CBB    CAL     109.470    3.000
 GVD      HBB    CBB    CAM     108.340    3.000
 GVD      HBB    CBB    CAL     108.340    3.000
 GVD      CAM    CBB    CAL      60.000    3.000
 GVD      CBB    CAM    HAM2    109.470    3.000
 GVD      CBB    CAM    HAM1    109.470    3.000
 GVD      CBB    CAM    CAL      60.000    3.000
 GVD      HAM2   CAM    HAM1    107.900    3.000
 GVD      HAM2   CAM    CAL     109.470    3.000
 GVD      HAM1   CAM    CAL     109.470    3.000
 GVD      CBB    CAL    HAL2    109.470    3.000
 GVD      CBB    CAL    HAL1    109.470    3.000
 GVD      CBB    CAL    CAM      60.000    3.000
 GVD      HAL2   CAL    HAL1    107.900    3.000
 GVD      HAL2   CAL    CAM     109.470    3.000
 GVD      HAL1   CAL    CAM     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
 GVD      var_1    NAA    CAB    CA0    CAT        8.662   20.000   1
 GVD      var_2    CAB    CA0    CAT    CAF      -62.464   20.000   3
 GVD      CONST_1  CA0    CAT    CAE    CAG     -120.000    0.000   0
 GVD      CONST_2  CAT    CAE    CAG    CAU        0.000    0.000   0
 GVD      CONST_3  CA0    CAT    CAF    CAH      120.000    0.000   0
 GVD      CONST_4  CAT    CAF    CAH    CAU        0.000    0.000   0
 GVD      CONST_5  CAF    CAH    CAU    NAQ      180.000    0.000   0
 GVD      CONST_6  CAH    CAU    CAG    CAE        0.000    0.000   0
 GVD      CONST_7  CAH    CAU    NAQ    C2        -0.315    0.000   0
 GVD      var_3    CAU    NAQ    C2     N3       -90.052   20.000   1
 GVD      CONST_8  NAQ    C2     N1     C6       180.000    0.000   0
 GVD      CONST_9  NAQ    C2     N3     C4       180.000    0.000   0
 GVD      CONST_10 C2     N3     C4     C5         0.000    0.000   0
 GVD      CONST_11 N3     C4     CAI    CAC      180.000    0.000   0
 GVD      CONST_12 C4     CAI    CAC    CAD        0.000    0.000   0
 GVD      CONST_13 CAI    CAC    CAD    CAJ        0.000    0.000   0
 GVD      CONST_14 CAC    CAD    CAJ    C5         0.000    0.000   0
 GVD      CONST_15 N3     C4     C5     C6         0.000    0.000   0
 GVD      CONST_16 C4     C5     CAJ    CAD        0.000    0.000   0
 GVD      CONST_17 C4     C5     C6     NAR      180.000    0.000   0
 GVD      CONST_18 C5     C6     N1     C2         0.000    0.000   0
 GVD      var_4    C5     C6     NAR    CAV      149.987   20.000   1
 GVD      var_5    C6     NAR    CAV    NAN        0.099   20.000   1
 GVD      CONST_19 NAR    CAV    CAK    CAX      180.000    0.000   0
 GVD      CONST_20 NAR    CAV    NAN    NAS      180.000    0.000   0
 GVD      CONST_21 CAV    NAN    NAS    CAX        0.000    0.000   0
 GVD      CONST_22 NAN    NAS    CAX    CBB      180.000    0.000   0
 GVD      CONST_23 NAS    CAX    CAK    CAV        0.000    0.000   0
 GVD      var_6    NAS    CAX    CBB    CAL      -55.228   20.000   1
 GVD      var_7    CAX    CBB    CAM    CAL      108.721   20.000   3
 GVD      var_8    CAX    CBB    CAL    CAM     -108.706   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
 GVD      chir_01  CBB    CAL    CAM    CAX       positiv
 GVD      chir_02  CAT    CAE    CAF    CA0       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
 GVD      plan-1    CAX       0.020
 GVD      plan-1    CBB       0.020
 GVD      plan-1    CAK       0.020
 GVD      plan-1    NAS       0.020
 GVD      plan-1    NAN       0.020
 GVD      plan-1    CAV       0.020
 GVD      plan-1    HAK       0.020
 GVD      plan-1    HAS       0.020
 GVD      plan-1    NAR       0.020
 GVD      plan-1    HAR       0.020
 GVD      plan-2    NAR       0.020
 GVD      plan-2    CAV       0.020
 GVD      plan-2    C6        0.020
 GVD      plan-2    HAR       0.020
 GVD      plan-3    C6        0.020
 GVD      plan-3    NAR       0.020
 GVD      plan-3    N1        0.020
 GVD      plan-3    C5        0.020
 GVD      plan-3    N3        0.020
 GVD      plan-3    C2        0.020
 GVD      plan-3    CAJ       0.020
 GVD      plan-3    C4        0.020
 GVD      plan-3    CAD       0.020
 GVD      plan-3    CAC       0.020
 GVD      plan-3    CAI       0.020
 GVD      plan-3    HAJ       0.020
 GVD      plan-3    HAD       0.020
 GVD      plan-3    HAC       0.020
 GVD      plan-3    HAI       0.020
 GVD      plan-3    NAQ       0.020
 GVD      plan-3    HAR       0.020
 GVD      plan-4    NAQ       0.020
 GVD      plan-4    C2        0.020
 GVD      plan-4    CAU       0.020
 GVD      plan-4    CAG       0.020
 GVD      plan-4    CAH       0.020
 GVD      plan-4    CAE       0.020
 GVD      plan-4    CAF       0.020
 GVD      plan-4    CAT       0.020
 GVD      plan-4    HAG       0.020
 GVD      plan-4    HAE       0.020
 GVD      plan-4    HAF       0.020
 GVD      plan-4    HAH       0.020
# ------------------------------------------------------
