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
HQP      HQP '4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-Y' non-polymer        45  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HQP
#
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
 HQP           NAA    N    NS        0.000      0.000    0.000    0.000
 HQP           CAB    C    CSP       0.000     -1.044    0.394   -0.320
 HQP           CAT    C    CH1       0.000     -2.366    0.893   -0.726
 HQP           HAT    H    H         0.000     -3.088    0.656    0.068
 HQP           CAE    C    CR16      0.000     -2.302    2.384   -0.882
 HQP           HAE    H    H         0.000     -2.016    2.972   -0.019
 HQP           CAG    C    CR16      0.000     -2.576    3.033   -2.020
 HQP           HAG    H    H         0.000     -2.508    4.114   -2.052
 HQP           CAF    C    CR16      0.000     -2.791    0.187   -1.982
 HQP           HAF    H    H         0.000     -2.875   -0.892   -1.953
 HQP           CAH    C    CR16      0.000     -3.072    0.808   -3.134
 HQP           HAH    H    H         0.000     -3.374    0.227   -3.996
 HQP           CAU    C    CR6       0.000     -2.972    2.285   -3.238
 HQP           NAQ    N    N         0.000     -3.231    2.876   -4.360
 HQP           C2     C    CR6       0.000     -3.592    2.045   -5.422
 HQP           N1     N    NRD6      0.000     -2.590    1.593   -6.195
 HQP           N3     N    NRD6      0.000     -4.908    1.785   -5.560
 HQP           C4     C    CR66      0.000     -5.261    0.986   -6.582
 HQP           CAI    C    CR16      0.000     -6.598    0.662   -6.803
 HQP           HAI    H    H         0.000     -7.355    1.062   -6.140
 HQP           CAC    C    CR16      0.000     -6.986   -0.166   -7.860
 HQP           HAC    H    H         0.000     -8.033   -0.401   -8.007
 HQP           CAD    C    CR16      0.000     -6.029   -0.690   -8.722
 HQP           HAD    H    H         0.000     -6.327   -1.333   -9.541
 HQP           CAJ    C    CR16      0.000     -4.686   -0.383   -8.526
 HQP           HAJ    H    H         0.000     -3.935   -0.786   -9.193
 HQP           C5     C    CR66      0.000     -4.305    0.451   -7.461
 HQP           C6     C    CR6       0.000     -2.980    0.797   -7.209
 HQP           NAR    N    NH1       0.000     -1.959    0.294   -8.053
 HQP           HAR    H    H         0.000     -2.259    0.132   -9.003
 HQP           CAV    C    CR5       0.000     -0.610   -0.023   -7.822
 HQP           CAK    C    CR15      0.000      0.167   -0.508   -8.860
 HQP           HAK    H    H         0.000     -0.118   -0.694   -9.888
 HQP           NAN    N    NRD5      0.000     -0.009    0.108   -6.668
 HQP           NAS    N    NR15      0.000      1.233   -0.315   -6.964
 HQP           HAS    H    H         0.000      2.003   -0.350   -6.265
 HQP           CAX    C    CR5       0.000      1.390   -0.695   -8.264
 HQP           CBB    C    CH1       0.000      2.665   -1.219   -8.912
 HQP           HBB    H    H         0.000      3.323   -0.458   -9.355
 HQP           CAM    C    CH2       0.000      2.638   -2.551   -9.619
 HQP           HAM2   H    H         0.000      3.342   -2.866  -10.392
 HQP           HAM1   H    H         0.000      1.847   -3.297   -9.523
 HQP           CAL    C    CH2       0.000      3.360   -2.414   -8.310
 HQP           HAL2   H    H         0.000      2.919   -3.093   -7.577
 HQP           HAL1   H    H         0.000      4.415   -2.662   -8.446
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
 HQP      NAA    n/a    CAB    START
 HQP      CAB    NAA    CAT    .
 HQP      CAT    CAB    CAF    .
 HQP      HAT    CAT    .      .
 HQP      CAE    CAT    CAG    .
 HQP      HAE    CAE    .      .
 HQP      CAG    CAE    HAG    .
 HQP      HAG    CAG    .      .
 HQP      CAF    CAT    CAH    .
 HQP      HAF    CAF    .      .
 HQP      CAH    CAF    CAU    .
 HQP      HAH    CAH    .      .
 HQP      CAU    CAH    NAQ    .
 HQP      NAQ    CAU    C2     .
 HQP      C2     NAQ    N3     .
 HQP      N1     C2     .      .
 HQP      N3     C2     C4     .
 HQP      C4     N3     C5     .
 HQP      CAI    C4     CAC    .
 HQP      HAI    CAI    .      .
 HQP      CAC    CAI    CAD    .
 HQP      HAC    CAC    .      .
 HQP      CAD    CAC    CAJ    .
 HQP      HAD    CAD    .      .
 HQP      CAJ    CAD    HAJ    .
 HQP      HAJ    CAJ    .      .
 HQP      C5     C4     C6     .
 HQP      C6     C5     NAR    .
 HQP      NAR    C6     CAV    .
 HQP      HAR    NAR    .      .
 HQP      CAV    NAR    NAN    .
 HQP      CAK    CAV    HAK    .
 HQP      HAK    CAK    .      .
 HQP      NAN    CAV    NAS    .
 HQP      NAS    NAN    CAX    .
 HQP      HAS    NAS    .      .
 HQP      CAX    NAS    CBB    .
 HQP      CBB    CAX    CAL    .
 HQP      HBB    CBB    .      .
 HQP      CAM    CBB    HAM1   .
 HQP      HAM2   CAM    .      .
 HQP      HAM1   CAM    .      .
 HQP      CAL    CBB    HAL1   .
 HQP      HAL2   CAL    .      .
 HQP      HAL1   CAL    .      END
 HQP      CAL    CAM    .    ADD
 HQP      CAX    CAK    .    ADD
 HQP      C6     N1     .    ADD
 HQP      C5     CAJ    .    ADD
 HQP      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
 HQP      CAL    CAM       single      1.524    0.020
 HQP      CAL    CBB       single      1.524    0.020
 HQP      HAL1   CAL       single      1.092    0.020
 HQP      HAL2   CAL       single      1.092    0.020
 HQP      CAM    CBB       single      1.524    0.020
 HQP      HAM1   CAM       single      1.092    0.020
 HQP      HAM2   CAM       single      1.092    0.020
 HQP      CBB    CAX       single      1.480    0.020
 HQP      HBB    CBB       single      1.099    0.020
 HQP      CAX    CAK       double      1.387    0.020
 HQP      CAX    NAS       single      1.340    0.020
 HQP      CAK    CAV       single      1.387    0.020
 HQP      HAK    CAK       single      1.083    0.020
 HQP      NAS    NAN       single      1.402    0.020
 HQP      HAS    NAS       single      1.040    0.020
 HQP      NAN    CAV       double      1.350    0.020
 HQP      CAV    NAR       single      1.350    0.020
 HQP      NAR    C6        single      1.350    0.020
 HQP      HAR    NAR       single      1.010    0.020
 HQP      C6     N1        double      1.350    0.020
 HQP      C6     C5        single      1.490    0.020
 HQP      N1     C2        single      1.350    0.020
 HQP      C5     CAJ       double      1.390    0.020
 HQP      C5     C4        single      1.490    0.020
 HQP      CAJ    CAD       single      1.390    0.020
 HQP      HAJ    CAJ       single      1.083    0.020
 HQP      CAD    CAC       double      1.390    0.020
 HQP      HAD    CAD       single      1.083    0.020
 HQP      CAC    CAI       single      1.390    0.020
 HQP      HAC    CAC       single      1.083    0.020
 HQP      CAI    C4        double      1.390    0.020
 HQP      HAI    CAI       single      1.083    0.020
 HQP      C4     N3        single      1.350    0.020
 HQP      N3     C2        double      1.350    0.020
 HQP      C2     NAQ       single      1.400    0.020
 HQP      NAQ    CAU       double      1.355    0.020
 HQP      CAU    CAG       single      1.390    0.020
 HQP      CAU    CAH       single      1.390    0.020
 HQP      CAG    CAE       double      1.390    0.020
 HQP      HAG    CAG       single      1.083    0.020
 HQP      CAE    CAT       single      1.460    0.020
 HQP      HAE    CAE       single      1.083    0.020
 HQP      HAT    CAT       single      1.099    0.020
 HQP      CAT    CAB       single      1.470    0.020
 HQP      CAF    CAT       single      1.460    0.020
 HQP      CAB    NAA       triple      1.158    0.020
 HQP      CAH    CAF       double      1.390    0.020
 HQP      HAF    CAF       single      1.083    0.020
 HQP      HAH    CAH       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
 HQP      NAA    CAB    CAT     180.000    3.000
 HQP      CAB    CAT    HAT     109.500    3.000
 HQP      CAB    CAT    CAE     109.500    3.000
 HQP      CAB    CAT    CAF     109.500    3.000
 HQP      HAT    CAT    CAE     109.500    3.000
 HQP      HAT    CAT    CAF     109.500    3.000
 HQP      CAE    CAT    CAF     109.500    3.000
 HQP      CAT    CAE    HAE     120.000    3.000
 HQP      CAT    CAE    CAG     120.000    3.000
 HQP      HAE    CAE    CAG     120.000    3.000
 HQP      CAE    CAG    HAG     120.000    3.000
 HQP      CAE    CAG    CAU     120.000    3.000
 HQP      HAG    CAG    CAU     120.000    3.000
 HQP      CAT    CAF    HAF     120.000    3.000
 HQP      CAT    CAF    CAH     120.000    3.000
 HQP      HAF    CAF    CAH     120.000    3.000
 HQP      CAF    CAH    HAH     120.000    3.000
 HQP      CAF    CAH    CAU     120.000    3.000
 HQP      HAH    CAH    CAU     120.000    3.000
 HQP      CAH    CAU    NAQ     120.000    3.000
 HQP      CAH    CAU    CAG     120.000    3.000
 HQP      NAQ    CAU    CAG     120.000    3.000
 HQP      CAU    NAQ    C2      120.000    3.000
 HQP      NAQ    C2     N1      120.000    3.000
 HQP      NAQ    C2     N3      120.000    3.000
 HQP      N1     C2     N3      120.000    3.000
 HQP      C2     N1     C6      120.000    3.000
 HQP      C2     N3     C4      120.000    3.000
 HQP      N3     C4     CAI     120.000    3.000
 HQP      N3     C4     C5      120.000    3.000
 HQP      CAI    C4     C5      120.000    3.000
 HQP      C4     CAI    HAI     120.000    3.000
 HQP      C4     CAI    CAC     120.000    3.000
 HQP      HAI    CAI    CAC     120.000    3.000
 HQP      CAI    CAC    HAC     120.000    3.000
 HQP      CAI    CAC    CAD     120.000    3.000
 HQP      HAC    CAC    CAD     120.000    3.000
 HQP      CAC    CAD    HAD     120.000    3.000
 HQP      CAC    CAD    CAJ     120.000    3.000
 HQP      HAD    CAD    CAJ     120.000    3.000
 HQP      CAD    CAJ    HAJ     120.000    3.000
 HQP      CAD    CAJ    C5      120.000    3.000
 HQP      HAJ    CAJ    C5      120.000    3.000
 HQP      C4     C5     C6      120.000    3.000
 HQP      C4     C5     CAJ     120.000    3.000
 HQP      C6     C5     CAJ     120.000    3.000
 HQP      C5     C6     NAR     120.000    3.000
 HQP      C5     C6     N1      120.000    3.000
 HQP      NAR    C6     N1      120.000    3.000
 HQP      C6     NAR    HAR     120.000    3.000
 HQP      C6     NAR    CAV     120.000    3.000
 HQP      HAR    NAR    CAV     120.000    3.000
 HQP      NAR    CAV    CAK     126.000    3.000
 HQP      NAR    CAV    NAN     108.000    3.000
 HQP      CAK    CAV    NAN     108.000    3.000
 HQP      CAV    CAK    HAK     126.000    3.000
 HQP      CAV    CAK    CAX     108.000    3.000
 HQP      HAK    CAK    CAX     126.000    3.000
 HQP      CAV    NAN    NAS     108.000    3.000
 HQP      NAN    NAS    HAS     108.000    3.000
 HQP      NAN    NAS    CAX     108.000    3.000
 HQP      HAS    NAS    CAX     126.000    3.000
 HQP      NAS    CAX    CBB     126.000    3.000
 HQP      NAS    CAX    CAK     108.000    3.000
 HQP      CBB    CAX    CAK     108.000    3.000
 HQP      CAX    CBB    HBB     109.470    3.000
 HQP      CAX    CBB    CAM     109.470    3.000
 HQP      CAX    CBB    CAL     109.470    3.000
 HQP      HBB    CBB    CAM     108.340    3.000
 HQP      HBB    CBB    CAL     108.340    3.000
 HQP      CAM    CBB    CAL      60.000    3.000
 HQP      CBB    CAM    HAM2    109.470    3.000
 HQP      CBB    CAM    HAM1    109.470    3.000
 HQP      CBB    CAM    CAL      60.000    3.000
 HQP      HAM2   CAM    HAM1    107.900    3.000
 HQP      HAM2   CAM    CAL     109.470    3.000
 HQP      HAM1   CAM    CAL     109.470    3.000
 HQP      CBB    CAL    HAL2    109.470    3.000
 HQP      CBB    CAL    HAL1    109.470    3.000
 HQP      CBB    CAL    CAM      60.000    3.000
 HQP      HAL2   CAL    HAL1    107.900    3.000
 HQP      HAL2   CAL    CAM     109.470    3.000
 HQP      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
 HQP      var_1    NAA    CAB    CAT    CAF       -9.984   20.000   1
 HQP      CONST_1  CAB    CAT    CAE    CAG      120.000    0.000   0
 HQP      CONST_2  CAT    CAE    CAG    CAU        0.000    0.000   0
 HQP      CONST_3  CAB    CAT    CAF    CAH     -120.000    0.000   0
 HQP      CONST_4  CAT    CAF    CAH    CAU        0.000    0.000   0
 HQP      CONST_5  CAF    CAH    CAU    NAQ      180.000    0.000   0
 HQP      CONST_6  CAH    CAU    CAG    CAE        0.000    0.000   0
 HQP      CONST_7  CAH    CAU    NAQ    C2        -0.242    0.000   0
 HQP      var_2    CAU    NAQ    C2     N3        90.056   20.000   1
 HQP      CONST_8  NAQ    C2     N1     C6       180.000    0.000   0
 HQP      CONST_9  NAQ    C2     N3     C4       180.000    0.000   0
 HQP      CONST_10 C2     N3     C4     C5         0.000    0.000   0
 HQP      CONST_11 N3     C4     CAI    CAC      180.000    0.000   0
 HQP      CONST_12 C4     CAI    CAC    CAD        0.000    0.000   0
 HQP      CONST_13 CAI    CAC    CAD    CAJ        0.000    0.000   0
 HQP      CONST_14 CAC    CAD    CAJ    C5         0.000    0.000   0
 HQP      CONST_15 N3     C4     C5     C6         0.000    0.000   0
 HQP      CONST_16 C4     C5     CAJ    CAD        0.000    0.000   0
 HQP      CONST_17 C4     C5     C6     NAR      180.000    0.000   0
 HQP      CONST_18 C5     C6     N1     C2         0.000    0.000   0
 HQP      var_3    C5     C6     NAR    CAV     -149.964   20.000   1
 HQP      var_4    C6     NAR    CAV    NAN       -0.033   20.000   1
 HQP      CONST_19 NAR    CAV    CAK    CAX      180.000    0.000   0
 HQP      CONST_20 NAR    CAV    NAN    NAS      180.000    0.000   0
 HQP      CONST_21 CAV    NAN    NAS    CAX        0.000    0.000   0
 HQP      CONST_22 NAN    NAS    CAX    CBB      180.000    0.000   0
 HQP      CONST_23 NAS    CAX    CAK    CAV        0.000    0.000   0
 HQP      var_5    NAS    CAX    CBB    CAL       55.236   20.000   1
 HQP      var_6    CAX    CBB    CAM    CAL     -108.721   20.000   3
 HQP      var_7    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
 HQP      chir_01  CBB    CAL    CAM    CAX       negativ
 HQP      chir_02  CAT    CAE    CAB    CAF       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
 HQP      plan-1    CAX       0.020
 HQP      plan-1    CBB       0.020
 HQP      plan-1    CAK       0.020
 HQP      plan-1    NAS       0.020
 HQP      plan-1    NAN       0.020
 HQP      plan-1    CAV       0.020
 HQP      plan-1    HAK       0.020
 HQP      plan-1    HAS       0.020
 HQP      plan-1    NAR       0.020
 HQP      plan-1    HAR       0.020
 HQP      plan-2    NAR       0.020
 HQP      plan-2    CAV       0.020
 HQP      plan-2    C6        0.020
 HQP      plan-2    HAR       0.020
 HQP      plan-3    C6        0.020
 HQP      plan-3    NAR       0.020
 HQP      plan-3    N1        0.020
 HQP      plan-3    C5        0.020
 HQP      plan-3    N3        0.020
 HQP      plan-3    C2        0.020
 HQP      plan-3    CAJ       0.020
 HQP      plan-3    C4        0.020
 HQP      plan-3    CAD       0.020
 HQP      plan-3    CAC       0.020
 HQP      plan-3    CAI       0.020
 HQP      plan-3    HAJ       0.020
 HQP      plan-3    HAD       0.020
 HQP      plan-3    HAC       0.020
 HQP      plan-3    HAI       0.020
 HQP      plan-3    NAQ       0.020
 HQP      plan-3    HAR       0.020
 HQP      plan-4    NAQ       0.020
 HQP      plan-4    C2        0.020
 HQP      plan-4    CAU       0.020
 HQP      plan-4    CAG       0.020
 HQP      plan-4    CAH       0.020
 HQP      plan-4    CAE       0.020
 HQP      plan-4    CAT       0.020
 HQP      plan-4    CAF       0.020
 HQP      plan-4    HAG       0.020
 HQP      plan-4    HAE       0.020
 HQP      plan-4    HAF       0.020
 HQP      plan-4    HAH       0.020
# ------------------------------------------------------
