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
YVQ      YVQ '3-(1H-INDOL-3-YL)-6-(1H-PYRAZOL-4-YL' non-polymer        35  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YVQ
#
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
 YVQ           H12    H    H         0.000      0.047    0.052   -0.001
 YVQ           NAO    N    NR15      0.000     -0.643   -0.727    0.002
 YVQ           CAU    C    CR56      0.000     -0.319   -2.066    0.002
 YVQ           CAE    C    CR16      0.000      0.890   -2.755   -0.003
 YVQ           HAE    H    H         0.000      1.826   -2.210   -0.008
 YVQ           CAA    C    CR16      0.000      0.892   -4.132   -0.003
 YVQ           HAA    H    H         0.000      1.834   -4.667   -0.006
 YVQ           CAB    C    CR16      0.000     -0.301   -4.842    0.002
 YVQ           HAB    H    H         0.000     -0.282   -5.925    0.002
 YVQ           CAF    C    CR16      0.000     -1.499   -4.184    0.006
 YVQ           HAF    H    H         0.000     -2.426   -4.744    0.009
 YVQ           CAI    C    CR15      0.000     -2.001   -0.570    0.006
 YVQ           HAI    H    H         0.000     -2.520    0.381    0.011
 YVQ           CAR    C    CR5       0.000     -2.602   -1.788    0.005
 YVQ           CAV    C    CR56      0.000     -1.523   -2.790    0.007
 YVQ           CAS    C    CR5       0.000     -4.055   -2.055    0.002
 YVQ           NAW    N    NR56      0.000     -5.057   -1.123    0.006
 YVQ           CAT    C    CR56      0.000     -6.249   -1.811   -0.001
 YVQ           NAM    N    NRD5      0.000     -5.982   -3.109    0.001
 YVQ           CAD    C    CR15      0.000     -4.665   -3.292    0.002
 YVQ           HAD    H    H         0.000     -4.158   -4.249    0.004
 YVQ           CAJ    C    CR16      0.000     -5.073    0.243    0.012
 YVQ           HAJ    H    H         0.000     -4.143    0.799    0.028
 YVQ           CAQ    C    CR6       0.000     -6.264    0.902   -0.004
 YVQ           NAL    N    NRD6      0.000     -7.425    0.228   -0.005
 YVQ           CAG    C    CR16      0.000     -7.454   -1.082   -0.004
 YVQ           HAG    H    H         0.000     -8.403   -1.604   -0.005
 YVQ           CAP    C    CR5       0.000     -6.279    2.386   -0.005
 YVQ           CAH    C    CR15      0.000     -5.150    3.230    0.002
 YVQ           HAH    H    H         0.000     -4.116    2.909    0.010
 YVQ           NAN    N    NRD5      0.000     -5.569    4.468   -0.001
 YVQ           NAK    N    NR15      0.000     -6.969    4.464   -0.007
 YVQ           HAK    H    H         0.000     -7.581    5.305   -0.010
 YVQ           CAC    C    CR15      0.000     -7.387    3.181   -0.007
 YVQ           HAC    H    H         0.000     -8.416    2.844   -0.010
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
 YVQ      H12    n/a    NAO    START
 YVQ      NAO    H12    CAI    .
 YVQ      CAU    NAO    CAE    .
 YVQ      CAE    CAU    CAA    .
 YVQ      HAE    CAE    .      .
 YVQ      CAA    CAE    CAB    .
 YVQ      HAA    CAA    .      .
 YVQ      CAB    CAA    CAF    .
 YVQ      HAB    CAB    .      .
 YVQ      CAF    CAB    HAF    .
 YVQ      HAF    CAF    .      .
 YVQ      CAI    NAO    CAR    .
 YVQ      HAI    CAI    .      .
 YVQ      CAR    CAI    CAS    .
 YVQ      CAV    CAR    .      .
 YVQ      CAS    CAR    NAW    .
 YVQ      NAW    CAS    CAJ    .
 YVQ      CAT    NAW    NAM    .
 YVQ      NAM    CAT    CAD    .
 YVQ      CAD    NAM    HAD    .
 YVQ      HAD    CAD    .      .
 YVQ      CAJ    NAW    CAQ    .
 YVQ      HAJ    CAJ    .      .
 YVQ      CAQ    CAJ    CAP    .
 YVQ      NAL    CAQ    CAG    .
 YVQ      CAG    NAL    HAG    .
 YVQ      HAG    CAG    .      .
 YVQ      CAP    CAQ    CAH    .
 YVQ      CAH    CAP    NAN    .
 YVQ      HAH    CAH    .      .
 YVQ      NAN    CAH    NAK    .
 YVQ      NAK    NAN    CAC    .
 YVQ      HAK    NAK    .      .
 YVQ      CAC    NAK    HAC    .
 YVQ      HAC    CAC    .      END
 YVQ      CAV    CAF    .    ADD
 YVQ      CAV    CAU    .    ADD
 YVQ      CAS    CAD    .    ADD
 YVQ      CAT    CAG    .    ADD
 YVQ      CAP    CAC    .    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
 YVQ      CAV    CAF       single      1.390    0.020
 YVQ      CAV    CAU       double      1.490    0.020
 YVQ      CAV    CAR       single      1.490    0.020
 YVQ      CAF    CAB       double      1.390    0.020
 YVQ      HAF    CAF       single      1.083    0.020
 YVQ      CAB    CAA       single      1.390    0.020
 YVQ      HAB    CAB       single      1.083    0.020
 YVQ      CAA    CAE       double      1.390    0.020
 YVQ      HAA    CAA       single      1.083    0.020
 YVQ      CAE    CAU       single      1.390    0.020
 YVQ      HAE    CAE       single      1.083    0.020
 YVQ      CAU    NAO       single      1.340    0.020
 YVQ      CAI    NAO       single      1.350    0.020
 YVQ      CAR    CAI       double      1.387    0.020
 YVQ      HAI    CAI       single      1.083    0.020
 YVQ      CAS    CAR       single      1.490    0.020
 YVQ      CAS    CAD       double      1.387    0.020
 YVQ      NAW    CAS       single      1.337    0.020
 YVQ      CAD    NAM       single      1.350    0.020
 YVQ      HAD    CAD       single      1.083    0.020
 YVQ      NAM    CAT       double      1.350    0.020
 YVQ      CAT    CAG       single      1.390    0.020
 YVQ      CAT    NAW       single      1.337    0.020
 YVQ      CAG    NAL       double      1.337    0.020
 YVQ      HAG    CAG       single      1.083    0.020
 YVQ      NAL    CAQ       single      1.350    0.020
 YVQ      CAJ    NAW       single      1.337    0.020
 YVQ      CAQ    CAJ       double      1.390    0.020
 YVQ      HAJ    CAJ       single      1.083    0.020
 YVQ      CAP    CAQ       single      1.490    0.020
 YVQ      CAP    CAC       double      1.387    0.020
 YVQ      CAH    CAP       single      1.387    0.020
 YVQ      CAC    NAK       single      1.350    0.020
 YVQ      HAC    CAC       single      1.083    0.020
 YVQ      NAN    CAH       double      1.350    0.020
 YVQ      HAH    CAH       single      1.083    0.020
 YVQ      NAK    NAN       single      1.402    0.020
 YVQ      HAK    NAK       single      1.040    0.020
 YVQ      NAO    H12       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
 YVQ      H12    NAO    CAU     126.000    3.000
 YVQ      H12    NAO    CAI     126.000    3.000
 YVQ      CAU    NAO    CAI     108.000    3.000
 YVQ      NAO    CAU    CAE     132.000    3.000
 YVQ      NAO    CAU    CAV     108.000    3.000
 YVQ      CAE    CAU    CAV     120.000    3.000
 YVQ      CAU    CAE    HAE     120.000    3.000
 YVQ      CAU    CAE    CAA     120.000    3.000
 YVQ      HAE    CAE    CAA     120.000    3.000
 YVQ      CAE    CAA    HAA     120.000    3.000
 YVQ      CAE    CAA    CAB     120.000    3.000
 YVQ      HAA    CAA    CAB     120.000    3.000
 YVQ      CAA    CAB    HAB     120.000    3.000
 YVQ      CAA    CAB    CAF     120.000    3.000
 YVQ      HAB    CAB    CAF     120.000    3.000
 YVQ      CAB    CAF    HAF     120.000    3.000
 YVQ      CAB    CAF    CAV     120.000    3.000
 YVQ      HAF    CAF    CAV     120.000    3.000
 YVQ      NAO    CAI    HAI     126.000    3.000
 YVQ      NAO    CAI    CAR     108.000    3.000
 YVQ      HAI    CAI    CAR     126.000    3.000
 YVQ      CAI    CAR    CAV     108.000    3.000
 YVQ      CAI    CAR    CAS     108.000    3.000
 YVQ      CAV    CAR    CAS     108.000    3.000
 YVQ      CAR    CAV    CAF     126.000    3.000
 YVQ      CAR    CAV    CAU     108.000    3.000
 YVQ      CAF    CAV    CAU     120.000    3.000
 YVQ      CAR    CAS    NAW     108.000    3.000
 YVQ      CAR    CAS    CAD     108.000    3.000
 YVQ      NAW    CAS    CAD     108.000    3.000
 YVQ      CAS    NAW    CAT     108.000    3.000
 YVQ      CAS    NAW    CAJ     132.000    3.000
 YVQ      CAT    NAW    CAJ     120.000    3.000
 YVQ      NAW    CAT    NAM     108.000    3.000
 YVQ      NAW    CAT    CAG     120.000    3.000
 YVQ      NAM    CAT    CAG     132.000    3.000
 YVQ      CAT    NAM    CAD     108.000    3.000
 YVQ      NAM    CAD    HAD     126.000    3.000
 YVQ      NAM    CAD    CAS     108.000    3.000
 YVQ      HAD    CAD    CAS     126.000    3.000
 YVQ      NAW    CAJ    HAJ     120.000    3.000
 YVQ      NAW    CAJ    CAQ     120.000    3.000
 YVQ      HAJ    CAJ    CAQ     120.000    3.000
 YVQ      CAJ    CAQ    NAL     120.000    3.000
 YVQ      CAJ    CAQ    CAP     120.000    3.000
 YVQ      NAL    CAQ    CAP     120.000    3.000
 YVQ      CAQ    NAL    CAG     120.000    3.000
 YVQ      NAL    CAG    HAG     120.000    3.000
 YVQ      NAL    CAG    CAT     120.000    3.000
 YVQ      HAG    CAG    CAT     120.000    3.000
 YVQ      CAQ    CAP    CAH     126.000    3.000
 YVQ      CAQ    CAP    CAC     126.000    3.000
 YVQ      CAH    CAP    CAC     108.000    3.000
 YVQ      CAP    CAH    HAH     126.000    3.000
 YVQ      CAP    CAH    NAN     108.000    3.000
 YVQ      HAH    CAH    NAN     126.000    3.000
 YVQ      CAH    NAN    NAK     108.000    3.000
 YVQ      NAN    NAK    HAK     108.000    3.000
 YVQ      NAN    NAK    CAC     108.000    3.000
 YVQ      HAK    NAK    CAC     126.000    3.000
 YVQ      NAK    CAC    HAC     126.000    3.000
 YVQ      NAK    CAC    CAP     108.000    3.000
 YVQ      HAC    CAC    CAP     126.000    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
 YVQ      CONST_1  H12    NAO    CAU    CAE        0.000    0.000   0
 YVQ      CONST_2  NAO    CAU    CAE    CAA      180.000    0.000   0
 YVQ      CONST_3  CAU    CAE    CAA    CAB        0.000    0.000   0
 YVQ      CONST_4  CAE    CAA    CAB    CAF        0.000    0.000   0
 YVQ      CONST_5  CAA    CAB    CAF    CAV        0.000    0.000   0
 YVQ      CONST_6  H12    NAO    CAI    CAR      180.000    0.000   0
 YVQ      CONST_7  NAO    CAI    CAR    CAS      180.000    0.000   0
 YVQ      CONST_8  CAI    CAR    CAV    CAF      180.000    0.000   0
 YVQ      CONST_9  CAR    CAV    CAF    CAB      180.000    0.000   0
 YVQ      CONST_10 CAR    CAV    CAU    NAO        0.000    0.000   0
 YVQ      CONST_11 CAI    CAR    CAS    NAW        0.000    0.000   0
 YVQ      CONST_12 CAR    CAS    CAD    NAM      180.000    0.000   0
 YVQ      CONST_13 CAR    CAS    NAW    CAJ        0.000    0.000   0
 YVQ      CONST_14 CAS    NAW    CAT    NAM        0.000    0.000   0
 YVQ      CONST_15 NAW    CAT    CAG    NAL        0.000    0.000   0
 YVQ      CONST_16 NAW    CAT    NAM    CAD        0.000    0.000   0
 YVQ      CONST_17 CAT    NAM    CAD    CAS        0.000    0.000   0
 YVQ      CONST_18 CAS    NAW    CAJ    CAQ      180.000    0.000   0
 YVQ      CONST_19 NAW    CAJ    CAQ    CAP      180.000    0.000   0
 YVQ      CONST_20 CAJ    CAQ    NAL    CAG        0.000    0.000   0
 YVQ      CONST_21 CAQ    NAL    CAG    CAT        0.000    0.000   0
 YVQ      var_1    CAJ    CAQ    CAP    CAH        0.373   20.000   1
 YVQ      CONST_22 CAQ    CAP    CAC    NAK      180.000    0.000   0
 YVQ      CONST_23 CAQ    CAP    CAH    NAN      180.000    0.000   0
 YVQ      CONST_24 CAP    CAH    NAN    NAK        0.000    0.000   0
 YVQ      CONST_25 CAH    NAN    NAK    CAC        0.000    0.000   0
 YVQ      CONST_26 NAN    NAK    CAC    CAP        0.000    0.000   0
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
 YVQ      plan-1    CAV       0.020
 YVQ      plan-1    CAF       0.020
 YVQ      plan-1    CAU       0.020
 YVQ      plan-1    CAR       0.020
 YVQ      plan-1    NAO       0.020
 YVQ      plan-1    CAI       0.020
 YVQ      plan-1    CAB       0.020
 YVQ      plan-1    HAF       0.020
 YVQ      plan-1    CAA       0.020
 YVQ      plan-1    CAE       0.020
 YVQ      plan-1    HAB       0.020
 YVQ      plan-1    HAA       0.020
 YVQ      plan-1    HAE       0.020
 YVQ      plan-1    H12       0.020
 YVQ      plan-1    HAI       0.020
 YVQ      plan-1    CAS       0.020
 YVQ      plan-2    CAS       0.020
 YVQ      plan-2    CAR       0.020
 YVQ      plan-2    CAD       0.020
 YVQ      plan-2    NAW       0.020
 YVQ      plan-2    NAM       0.020
 YVQ      plan-2    HAD       0.020
 YVQ      plan-2    CAT       0.020
 YVQ      plan-2    CAG       0.020
 YVQ      plan-2    NAL       0.020
 YVQ      plan-2    CAJ       0.020
 YVQ      plan-2    CAQ       0.020
 YVQ      plan-2    HAG       0.020
 YVQ      plan-2    HAJ       0.020
 YVQ      plan-2    CAP       0.020
 YVQ      plan-3    CAP       0.020
 YVQ      plan-3    CAQ       0.020
 YVQ      plan-3    CAC       0.020
 YVQ      plan-3    CAH       0.020
 YVQ      plan-3    NAN       0.020
 YVQ      plan-3    NAK       0.020
 YVQ      plan-3    HAC       0.020
 YVQ      plan-3    HAH       0.020
 YVQ      plan-3    HAK       0.020
# ------------------------------------------------------
