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
LDN      LDN '4-[6-(4-piperazin-1-ylphenyl)pyrazol' non-polymer        53  31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LDN
#
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
 LDN           HNAU   H    H         0.000     -0.279   -0.024    0.819
 LDN           NAU    N    NH1       0.000     -1.000   -0.059    0.113
 LDN           CAN    C    CH2       0.000     -1.666    1.120   -0.458
 LDN           HANA   H    H         0.000     -1.485    1.155   -1.535
 LDN           HAN    H    H         0.000     -1.266    2.024    0.006
 LDN           CAO    C    CH2       0.000     -1.526   -1.296   -0.481
 LDN           HAO    H    H         0.000     -1.026   -2.157   -0.032
 LDN           HAOA   H    H         0.000     -1.343   -1.290   -1.557
 LDN           CAQ    C    CH2       0.000     -3.033   -1.385   -0.219
 LDN           HAQ    H    H         0.000     -3.214   -1.421    0.858
 LDN           HAQA   H    H         0.000     -3.431   -2.289   -0.684
 LDN           NBD    N    NT        0.000     -3.697   -0.205   -0.790
 LDN           CAP    C    CH2       0.000     -3.170    1.032   -0.195
 LDN           HAPA   H    H         0.000     -3.353    1.025    0.881
 LDN           HAP    H    H         0.000     -3.671    1.893   -0.643
 LDN           CAX    C    CR6       0.000     -5.083   -0.285   -0.633
 LDN           CAG    C    CR16      0.000     -5.645   -1.383    0.008
 LDN           HAG    H    H         0.000     -5.009   -2.179    0.377
 LDN           CAH    C    CR16      0.000     -5.895    0.737   -1.108
 LDN           HAH    H    H         0.000     -5.454    1.595   -1.600
 LDN           CAF    C    CR16      0.000     -7.264    0.658   -0.955
 LDN           HAF    H    H         0.000     -7.898    1.448   -1.338
 LDN           CAV    C    CR6       0.000     -7.829   -0.439   -0.307
 LDN           CAE    C    CR16      0.000     -7.011   -1.459    0.175
 LDN           HAE    H    H         0.000     -7.449   -2.312    0.679
 LDN           CAW    C    CR6       0.000     -9.301   -0.518   -0.129
 LDN           CAK    C    CR16      0.000     -9.975    0.419    0.681
 LDN           HAK    H    H         0.000     -9.418    1.201    1.182
 LDN           CAM    C    CR16      0.000    -10.020   -1.502   -0.750
 LDN           HAM    H    H         0.000     -9.524   -2.238   -1.370
 LDN           NBE    N    NR56      0.000    -11.372   -1.542   -0.575
 LDN           NAT    N    NRD5      0.000    -12.357   -2.405   -1.070
 LDN           CBC    C    CR56      0.000    -11.985   -0.612    0.220
 LDN           NAS    N    NRD6      0.000    -11.277    0.344    0.829
 LDN           CAZ    C    CR5       0.000    -13.357   -0.911    0.210
 LDN           CAL    C    CR15      0.000    -13.527   -2.037   -0.609
 LDN           HAL    H    H         0.000    -14.471   -2.522   -0.825
 LDN           CAY    C    CR6       0.000    -14.418   -0.180    0.926
 LDN           CAD    C    CR16      0.000    -15.152   -0.780    1.949
 LDN           HAD    H    H         0.000    -14.951   -1.805    2.235
 LDN           CBB    C    CR66      0.000    -14.755    1.203    0.586
 LDN           CAJ    C    CR16      0.000    -14.076    1.898   -0.422
 LDN           HAJ    H    H         0.000    -13.276    1.417   -0.971
 LDN           CAB    C    CR16      0.000    -14.427    3.184   -0.706
 LDN           HAB    H    H         0.000    -13.902    3.722   -1.485
 LDN           CBA    C    CR66      0.000    -15.792    1.843    1.307
 LDN           NAR    N    NRD6      0.000    -16.437    1.180    2.273
 LDN           CAC    C    CR16      0.000    -16.141   -0.056    2.596
 LDN           HAC    H    H         0.000    -16.690   -0.530    3.400
 LDN           CAI    C    CR16      0.000    -16.131    3.167    0.982
 LDN           HAI    H    H         0.000    -16.927    3.671    1.516
 LDN           CAA    C    CR16      0.000    -15.454    3.813   -0.007
 LDN           HAA    H    H         0.000    -15.718    4.834   -0.254
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
 LDN      HNAU   n/a    NAU    START
 LDN      NAU    HNAU   CAO    .
 LDN      CAN    NAU    HAN    .
 LDN      HANA   CAN    .      .
 LDN      HAN    CAN    .      .
 LDN      CAO    NAU    CAQ    .
 LDN      HAO    CAO    .      .
 LDN      HAOA   CAO    .      .
 LDN      CAQ    CAO    NBD    .
 LDN      HAQ    CAQ    .      .
 LDN      HAQA   CAQ    .      .
 LDN      NBD    CAQ    CAX    .
 LDN      CAP    NBD    HAP    .
 LDN      HAPA   CAP    .      .
 LDN      HAP    CAP    .      .
 LDN      CAX    NBD    CAH    .
 LDN      CAG    CAX    HAG    .
 LDN      HAG    CAG    .      .
 LDN      CAH    CAX    CAF    .
 LDN      HAH    CAH    .      .
 LDN      CAF    CAH    CAV    .
 LDN      HAF    CAF    .      .
 LDN      CAV    CAF    CAW    .
 LDN      CAE    CAV    HAE    .
 LDN      HAE    CAE    .      .
 LDN      CAW    CAV    CAM    .
 LDN      CAK    CAW    HAK    .
 LDN      HAK    CAK    .      .
 LDN      CAM    CAW    NBE    .
 LDN      HAM    CAM    .      .
 LDN      NBE    CAM    CBC    .
 LDN      NAT    NBE    .      .
 LDN      CBC    NBE    CAZ    .
 LDN      NAS    CBC    .      .
 LDN      CAZ    CBC    CAY    .
 LDN      CAL    CAZ    HAL    .
 LDN      HAL    CAL    .      .
 LDN      CAY    CAZ    CBB    .
 LDN      CAD    CAY    HAD    .
 LDN      HAD    CAD    .      .
 LDN      CBB    CAY    CBA    .
 LDN      CAJ    CBB    CAB    .
 LDN      HAJ    CAJ    .      .
 LDN      CAB    CAJ    HAB    .
 LDN      HAB    CAB    .      .
 LDN      CBA    CBB    CAI    .
 LDN      NAR    CBA    CAC    .
 LDN      CAC    NAR    HAC    .
 LDN      HAC    CAC    .      .
 LDN      CAI    CBA    CAA    .
 LDN      HAI    CAI    .      .
 LDN      CAA    CAI    HAA    .
 LDN      HAA    CAA    .      END
 LDN      CAA    CAB    .    ADD
 LDN      CAC    CAD    .    ADD
 LDN      CAE    CAG    .    ADD
 LDN      CAK    NAS    .    ADD
 LDN      CAL    NAT    .    ADD
 LDN      CAN    CAP    .    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
 LDN      CAA    CAI       double      1.390    0.020
 LDN      CAA    CAB       single      1.390    0.020
 LDN      HAA    CAA       single      1.083    0.020
 LDN      CAB    CAJ       double      1.390    0.020
 LDN      HAB    CAB       single      1.083    0.020
 LDN      CAC    NAR       single      1.337    0.020
 LDN      CAC    CAD       double      1.390    0.020
 LDN      HAC    CAC       single      1.083    0.020
 LDN      CAD    CAY       single      1.390    0.020
 LDN      HAD    CAD       single      1.083    0.020
 LDN      CAE    CAV       double      1.390    0.020
 LDN      CAE    CAG       single      1.390    0.020
 LDN      HAE    CAE       single      1.083    0.020
 LDN      CAV    CAF       single      1.390    0.020
 LDN      CAF    CAH       double      1.390    0.020
 LDN      HAF    CAF       single      1.083    0.020
 LDN      CAG    CAX       double      1.390    0.020
 LDN      HAG    CAG       single      1.083    0.020
 LDN      CAH    CAX       single      1.390    0.020
 LDN      HAH    CAH       single      1.083    0.020
 LDN      CAI    CBA       single      1.390    0.020
 LDN      HAI    CAI       single      1.083    0.020
 LDN      CAJ    CBB       single      1.390    0.020
 LDN      HAJ    CAJ       single      1.083    0.020
 LDN      CAK    NAS       double      1.337    0.020
 LDN      CAK    CAW       single      1.390    0.020
 LDN      HAK    CAK       single      1.083    0.020
 LDN      CAL    CAZ       single      1.387    0.020
 LDN      CAL    NAT       double      1.350    0.020
 LDN      HAL    CAL       single      1.083    0.020
 LDN      CAM    CAW       double      1.390    0.020
 LDN      NBE    CAM       single      1.337    0.020
 LDN      HAM    CAM       single      1.083    0.020
 LDN      CAN    NAU       single      1.450    0.020
 LDN      CAN    CAP       single      1.524    0.020
 LDN      HAN    CAN       single      1.092    0.020
 LDN      HANA   CAN       single      1.092    0.020
 LDN      CAQ    CAO       single      1.524    0.020
 LDN      CAO    NAU       single      1.450    0.020
 LDN      HAO    CAO       single      1.092    0.020
 LDN      HAOA   CAO       single      1.092    0.020
 LDN      CAP    NBD       single      1.469    0.020
 LDN      HAP    CAP       single      1.092    0.020
 LDN      HAPA   CAP       single      1.092    0.020
 LDN      NBD    CAQ       single      1.469    0.020
 LDN      HAQ    CAQ       single      1.092    0.020
 LDN      HAQA   CAQ       single      1.092    0.020
 LDN      NAR    CBA       double      1.350    0.020
 LDN      NAS    CBC       single      1.355    0.020
 LDN      NAT    NBE       single      1.402    0.020
 LDN      NAU    HNAU      single      1.010    0.020
 LDN      CAW    CAV       single      1.487    0.020
 LDN      CAX    NBD       single      1.405    0.020
 LDN      CBB    CAY       double      1.490    0.020
 LDN      CAY    CAZ       single      1.490    0.020
 LDN      CAZ    CBC       double      1.490    0.020
 LDN      CBA    CBB       single      1.490    0.020
 LDN      CBC    NBE       single      1.337    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
 LDN      HNAU   NAU    CAN     118.500    3.000
 LDN      HNAU   NAU    CAO     118.500    3.000
 LDN      CAN    NAU    CAO     120.000    3.000
 LDN      NAU    CAN    HANA    109.470    3.000
 LDN      NAU    CAN    HAN     109.470    3.000
 LDN      NAU    CAN    CAP     112.000    3.000
 LDN      HANA   CAN    HAN     107.900    3.000
 LDN      HANA   CAN    CAP     109.470    3.000
 LDN      HAN    CAN    CAP     109.470    3.000
 LDN      NAU    CAO    HAO     109.470    3.000
 LDN      NAU    CAO    HAOA    109.470    3.000
 LDN      NAU    CAO    CAQ     112.000    3.000
 LDN      HAO    CAO    HAOA    107.900    3.000
 LDN      HAO    CAO    CAQ     109.470    3.000
 LDN      HAOA   CAO    CAQ     109.470    3.000
 LDN      CAO    CAQ    HAQ     109.470    3.000
 LDN      CAO    CAQ    HAQA    109.470    3.000
 LDN      CAO    CAQ    NBD     109.470    3.000
 LDN      HAQ    CAQ    HAQA    107.900    3.000
 LDN      HAQ    CAQ    NBD     109.470    3.000
 LDN      HAQA   CAQ    NBD     109.470    3.000
 LDN      CAQ    NBD    CAP     109.470    3.000
 LDN      CAQ    NBD    CAX     109.500    3.000
 LDN      CAP    NBD    CAX     109.500    3.000
 LDN      NBD    CAP    HAPA    109.470    3.000
 LDN      NBD    CAP    HAP     109.470    3.000
 LDN      NBD    CAP    CAN     109.470    3.000
 LDN      HAPA   CAP    HAP     107.900    3.000
 LDN      HAPA   CAP    CAN     109.470    3.000
 LDN      HAP    CAP    CAN     109.470    3.000
 LDN      NBD    CAX    CAG     120.000    3.000
 LDN      NBD    CAX    CAH     120.000    3.000
 LDN      CAG    CAX    CAH     120.000    3.000
 LDN      CAX    CAG    HAG     120.000    3.000
 LDN      CAX    CAG    CAE     120.000    3.000
 LDN      HAG    CAG    CAE     120.000    3.000
 LDN      CAX    CAH    HAH     120.000    3.000
 LDN      CAX    CAH    CAF     120.000    3.000
 LDN      HAH    CAH    CAF     120.000    3.000
 LDN      CAH    CAF    HAF     120.000    3.000
 LDN      CAH    CAF    CAV     120.000    3.000
 LDN      HAF    CAF    CAV     120.000    3.000
 LDN      CAF    CAV    CAE     120.000    3.000
 LDN      CAF    CAV    CAW     120.000    3.000
 LDN      CAE    CAV    CAW     120.000    3.000
 LDN      CAV    CAE    HAE     120.000    3.000
 LDN      CAV    CAE    CAG     120.000    3.000
 LDN      HAE    CAE    CAG     120.000    3.000
 LDN      CAV    CAW    CAK     120.000    3.000
 LDN      CAV    CAW    CAM     120.000    3.000
 LDN      CAK    CAW    CAM     120.000    3.000
 LDN      CAW    CAK    HAK     120.000    3.000
 LDN      CAW    CAK    NAS     120.000    3.000
 LDN      HAK    CAK    NAS     120.000    3.000
 LDN      CAW    CAM    HAM     120.000    3.000
 LDN      CAW    CAM    NBE     120.000    3.000
 LDN      HAM    CAM    NBE     120.000    3.000
 LDN      CAM    NBE    NAT     120.000    3.000
 LDN      CAM    NBE    CBC     120.000    3.000
 LDN      NAT    NBE    CBC     120.000    3.000
 LDN      NBE    NAT    CAL     108.000    3.000
 LDN      NBE    CBC    NAS     120.000    3.000
 LDN      NBE    CBC    CAZ     108.000    3.000
 LDN      NAS    CBC    CAZ     120.000    3.000
 LDN      CBC    NAS    CAK     120.000    3.000
 LDN      CBC    CAZ    CAL     108.000    3.000
 LDN      CBC    CAZ    CAY     126.000    3.000
 LDN      CAL    CAZ    CAY     126.000    3.000
 LDN      CAZ    CAL    HAL     126.000    3.000
 LDN      CAZ    CAL    NAT     108.000    3.000
 LDN      HAL    CAL    NAT     126.000    3.000
 LDN      CAZ    CAY    CAD     120.000    3.000
 LDN      CAZ    CAY    CBB     120.000    3.000
 LDN      CAD    CAY    CBB     120.000    3.000
 LDN      CAY    CAD    HAD     120.000    3.000
 LDN      CAY    CAD    CAC     120.000    3.000
 LDN      HAD    CAD    CAC     120.000    3.000
 LDN      CAY    CBB    CAJ     120.000    3.000
 LDN      CAY    CBB    CBA     120.000    3.000
 LDN      CAJ    CBB    CBA     120.000    3.000
 LDN      CBB    CAJ    HAJ     120.000    3.000
 LDN      CBB    CAJ    CAB     120.000    3.000
 LDN      HAJ    CAJ    CAB     120.000    3.000
 LDN      CAJ    CAB    HAB     120.000    3.000
 LDN      CAJ    CAB    CAA     120.000    3.000
 LDN      HAB    CAB    CAA     120.000    3.000
 LDN      CBB    CBA    NAR     120.000    3.000
 LDN      CBB    CBA    CAI     120.000    3.000
 LDN      NAR    CBA    CAI     120.000    3.000
 LDN      CBA    NAR    CAC     120.000    3.000
 LDN      NAR    CAC    HAC     120.000    3.000
 LDN      NAR    CAC    CAD     120.000    3.000
 LDN      HAC    CAC    CAD     120.000    3.000
 LDN      CBA    CAI    HAI     120.000    3.000
 LDN      CBA    CAI    CAA     120.000    3.000
 LDN      HAI    CAI    CAA     120.000    3.000
 LDN      CAI    CAA    HAA     120.000    3.000
 LDN      CAI    CAA    CAB     120.000    3.000
 LDN      HAA    CAA    CAB     120.000    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
 LDN      var_1    HNAU   NAU    CAN    CAP      180.000   20.000   3
 LDN      var_2    NAU    CAN    CAP    NBD      -60.000   20.000   3
 LDN      var_3    HNAU   NAU    CAO    CAQ      180.000   20.000   3
 LDN      var_4    NAU    CAO    CAQ    NBD       60.000   20.000   3
 LDN      var_5    CAO    CAQ    NBD    CAX      180.000   20.000   1
 LDN      var_6    CAQ    NBD    CAP    CAN       60.000   20.000   1
 LDN      var_7    CAQ    NBD    CAX    CAH     -179.987   20.000   1
 LDN      CONST_1  NBD    CAX    CAG    CAE      180.000    0.000   0
 LDN      CONST_2  NBD    CAX    CAH    CAF      180.000    0.000   0
 LDN      CONST_3  CAX    CAH    CAF    CAV        0.000    0.000   0
 LDN      CONST_4  CAH    CAF    CAV    CAW      180.000    0.000   0
 LDN      CONST_5  CAF    CAV    CAE    CAG        0.000    0.000   0
 LDN      CONST_6  CAV    CAE    CAG    CAX        0.000    0.000   0
 LDN      CONST_7  CAF    CAV    CAW    CAM      180.000    0.000   0
 LDN      CONST_8  CAV    CAW    CAK    NAS      180.000    0.000   0
 LDN      CONST_9  CAW    CAK    NAS    CBC        0.000    0.000   0
 LDN      CONST_10 CAV    CAW    CAM    NBE      180.000    0.000   0
 LDN      CONST_11 CAW    CAM    NBE    CBC        0.000    0.000   0
 LDN      CONST_12 CAM    NBE    NAT    CAL      180.000    0.000   0
 LDN      CONST_13 CAM    NBE    CBC    CAZ      180.000    0.000   0
 LDN      CONST_14 NBE    CBC    NAS    CAK        0.000    0.000   0
 LDN      CONST_15 NBE    CBC    CAZ    CAY      180.000    0.000   0
 LDN      CONST_16 CBC    CAZ    CAL    NAT        0.000    0.000   0
 LDN      CONST_17 CAZ    CAL    NAT    NBE        0.000    0.000   0
 LDN      var_8    CBC    CAZ    CAY    CBB       65.504   20.000   1
 LDN      CONST_18 CAZ    CAY    CAD    CAC      180.000    0.000   0
 LDN      CONST_19 CAZ    CAY    CBB    CBA      180.000    0.000   0
 LDN      CONST_20 CAY    CBB    CAJ    CAB      180.000    0.000   0
 LDN      CONST_21 CBB    CAJ    CAB    CAA        0.000    0.000   0
 LDN      CONST_22 CAY    CBB    CBA    CAI      180.000    0.000   0
 LDN      CONST_23 CBB    CBA    NAR    CAC        0.000    0.000   0
 LDN      CONST_24 CBA    NAR    CAC    CAD        0.000    0.000   0
 LDN      CONST_25 NAR    CAC    CAD    CAY        0.000    0.000   0
 LDN      CONST_26 CBB    CBA    CAI    CAA        0.000    0.000   0
 LDN      CONST_27 CBA    CAI    CAA    CAB        0.000    0.000   0
 LDN      CONST_28 CAI    CAA    CAB    CAJ        0.000    0.000   0
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
 LDN      chir_01  NBD    CAP    CAQ    CAX       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
 LDN      plan-1    CAA       0.020
 LDN      plan-1    CAB       0.020
 LDN      plan-1    CAI       0.020
 LDN      plan-1    HAA       0.020
 LDN      plan-1    CAJ       0.020
 LDN      plan-1    HAB       0.020
 LDN      plan-1    CBA       0.020
 LDN      plan-1    HAI       0.020
 LDN      plan-1    CBB       0.020
 LDN      plan-1    HAJ       0.020
 LDN      plan-1    NAR       0.020
 LDN      plan-1    CAY       0.020
 LDN      plan-1    CAC       0.020
 LDN      plan-1    CAD       0.020
 LDN      plan-1    HAC       0.020
 LDN      plan-1    HAD       0.020
 LDN      plan-1    CAZ       0.020
 LDN      plan-2    CAE       0.020
 LDN      plan-2    CAG       0.020
 LDN      plan-2    CAV       0.020
 LDN      plan-2    HAE       0.020
 LDN      plan-2    CAF       0.020
 LDN      plan-2    CAH       0.020
 LDN      plan-2    CAX       0.020
 LDN      plan-2    HAF       0.020
 LDN      plan-2    HAG       0.020
 LDN      plan-2    HAH       0.020
 LDN      plan-2    CAW       0.020
 LDN      plan-2    NBD       0.020
 LDN      plan-3    CAK       0.020
 LDN      plan-3    NAS       0.020
 LDN      plan-3    CAW       0.020
 LDN      plan-3    HAK       0.020
 LDN      plan-3    CAM       0.020
 LDN      plan-3    NBE       0.020
 LDN      plan-3    HAM       0.020
 LDN      plan-3    CBC       0.020
 LDN      plan-3    CAV       0.020
 LDN      plan-3    CAZ       0.020
 LDN      plan-3    NAT       0.020
 LDN      plan-3    CAL       0.020
 LDN      plan-3    HAL       0.020
 LDN      plan-3    CAY       0.020
 LDN      plan-4    NAU       0.020
 LDN      plan-4    CAN       0.020
 LDN      plan-4    CAO       0.020
 LDN      plan-4    HNAU      0.020
# ------------------------------------------------------
