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
QPP      QPP 'N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENY' non-polymer        38  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QPP
#
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
 QPP           CAW    C    CH3       0.000      0.000    0.000    0.000
 QPP           HAW1   H    H         0.000      0.707    0.745    0.246
 QPP           HAW2   H    H         0.000      0.225   -0.894    0.516
 QPP           HAW3   H    H         0.000      0.010   -0.174   -1.042
 QPP           CAU    C    CR5       0.000     -1.340    0.460    0.398
 QPP           CAV    C    CR15      0.000     -2.546   -0.193    0.484
 QPP           HAV    H    H         0.000     -2.770   -1.230    0.265
 QPP           NAT    N    NR15      0.000     -1.585    1.745    0.780
 QPP           HAT    H    H         0.000     -0.846    2.477    0.814
 QPP           NAS    N    NRD5      0.000     -2.866    1.981    1.109
 QPP           CAR    C    CR5       0.000     -3.404    0.803    0.919
 QPP           NAQ    N    NH1       0.000     -4.761    0.510    1.130
 QPP           HAQ    H    H         0.000     -5.005   -0.451    0.935
 QPP           C6     C    CR6       0.000     -5.854    1.300    1.563
 QPP           N1     N    NRD6      0.000     -5.571    2.319    2.397
 QPP           C5     C    CR66      0.000     -7.137    0.995    1.116
 QPP           CAD    C    CR16      0.000     -7.407   -0.074    0.244
 QPP           HAD    H    H         0.000     -6.598   -0.701   -0.110
 QPP           CAC    C    CR16      0.000     -8.712   -0.326   -0.165
 QPP           HAC    H    H         0.000     -8.924   -1.149   -0.835
 QPP           CAB    C    CR16      0.000     -9.743    0.486    0.294
 QPP           HAB    H    H         0.000    -10.762    0.297   -0.020
 QPP           CAA    C    CR16      0.000     -9.467    1.547    1.161
 QPP           HAA    H    H         0.000    -10.281    2.171    1.510
 QPP           C4     C    CR66      0.000     -8.169    1.822    1.587
 QPP           N3     N    NRD6      0.000     -7.923    2.848    2.421
 QPP           C2     C    CR6       0.000     -6.637    3.040    2.780
 QPP           CAP    C    CR6       0.000     -6.380    4.139    3.674
 QPP           CAK    C    CR16      0.000     -7.353    4.540    4.595
 QPP           HAK    H    H         0.000     -8.303    4.022    4.638
 QPP           CAO    C    CR16      0.000     -5.156    4.815    3.627
 QPP           HAO    H    H         0.000     -4.399    4.509    2.915
 QPP           CAN    C    CR16      0.000     -4.908    5.879    4.492
 QPP           HAN    H    H         0.000     -3.959    6.399    4.452
 QPP           CAM    C    CR16      0.000     -5.882    6.276    5.409
 QPP           HAM    H    H         0.000     -5.688    7.103    6.081
 QPP           CAL    C    CR16      0.000     -7.104    5.607    5.461
 QPP           HAL    H    H         0.000     -7.860    5.914    6.172
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
 QPP      CAW    n/a    CAU    START
 QPP      HAW1   CAW    .      .
 QPP      HAW2   CAW    .      .
 QPP      HAW3   CAW    .      .
 QPP      CAU    CAW    NAT    .
 QPP      CAV    CAU    HAV    .
 QPP      HAV    CAV    .      .
 QPP      NAT    CAU    NAS    .
 QPP      HAT    NAT    .      .
 QPP      NAS    NAT    CAR    .
 QPP      CAR    NAS    NAQ    .
 QPP      NAQ    CAR    C6     .
 QPP      HAQ    NAQ    .      .
 QPP      C6     NAQ    C5     .
 QPP      N1     C6     .      .
 QPP      C5     C6     C4     .
 QPP      CAD    C5     CAC    .
 QPP      HAD    CAD    .      .
 QPP      CAC    CAD    CAB    .
 QPP      HAC    CAC    .      .
 QPP      CAB    CAC    CAA    .
 QPP      HAB    CAB    .      .
 QPP      CAA    CAB    HAA    .
 QPP      HAA    CAA    .      .
 QPP      C4     C5     N3     .
 QPP      N3     C4     C2     .
 QPP      C2     N3     CAP    .
 QPP      CAP    C2     CAO    .
 QPP      CAK    CAP    HAK    .
 QPP      HAK    CAK    .      .
 QPP      CAO    CAP    CAN    .
 QPP      HAO    CAO    .      .
 QPP      CAN    CAO    CAM    .
 QPP      HAN    CAN    .      .
 QPP      CAM    CAN    CAL    .
 QPP      HAM    CAM    .      .
 QPP      CAL    CAM    HAL    .
 QPP      HAL    CAL    .      END
 QPP      CAK    CAL    .    ADD
 QPP      C2     N1     .    ADD
 QPP      C4     CAA    .    ADD
 QPP      CAR    CAV    .    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
 QPP      CAK    CAL       single      1.390    0.020
 QPP      CAK    CAP       double      1.390    0.020
 QPP      HAK    CAK       single      1.083    0.020
 QPP      CAL    CAM       double      1.390    0.020
 QPP      HAL    CAL       single      1.083    0.020
 QPP      CAM    CAN       single      1.390    0.020
 QPP      HAM    CAM       single      1.083    0.020
 QPP      CAN    CAO       double      1.390    0.020
 QPP      HAN    CAN       single      1.083    0.020
 QPP      CAO    CAP       single      1.390    0.020
 QPP      HAO    CAO       single      1.083    0.020
 QPP      CAP    C2        single      1.487    0.020
 QPP      C2     N1        double      1.350    0.020
 QPP      C2     N3        single      1.350    0.020
 QPP      N1     C6        single      1.350    0.020
 QPP      N3     C4        double      1.350    0.020
 QPP      C4     CAA       single      1.390    0.020
 QPP      C4     C5        single      1.490    0.020
 QPP      CAA    CAB       double      1.390    0.020
 QPP      HAA    CAA       single      1.083    0.020
 QPP      CAB    CAC       single      1.390    0.020
 QPP      HAB    CAB       single      1.083    0.020
 QPP      CAC    CAD       double      1.390    0.020
 QPP      HAC    CAC       single      1.083    0.020
 QPP      CAD    C5        single      1.390    0.020
 QPP      HAD    CAD       single      1.083    0.020
 QPP      C5     C6        double      1.490    0.020
 QPP      C6     NAQ       single      1.350    0.020
 QPP      NAQ    CAR       single      1.350    0.020
 QPP      HAQ    NAQ       single      1.010    0.020
 QPP      CAR    CAV       single      1.387    0.020
 QPP      CAR    NAS       double      1.350    0.020
 QPP      CAV    CAU       double      1.387    0.020
 QPP      HAV    CAV       single      1.083    0.020
 QPP      CAU    CAW       single      1.506    0.020
 QPP      NAT    CAU       single      1.340    0.020
 QPP      HAW1   CAW       single      1.059    0.020
 QPP      HAW2   CAW       single      1.059    0.020
 QPP      HAW3   CAW       single      1.059    0.020
 QPP      NAS    NAT       single      1.402    0.020
 QPP      HAT    NAT       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
 QPP      HAW1   CAW    HAW2    109.470    3.000
 QPP      HAW1   CAW    HAW3    109.470    3.000
 QPP      HAW2   CAW    HAW3    109.470    3.000
 QPP      HAW1   CAW    CAU     109.470    3.000
 QPP      HAW2   CAW    CAU     109.470    3.000
 QPP      HAW3   CAW    CAU     109.470    3.000
 QPP      CAW    CAU    CAV     108.000    3.000
 QPP      CAW    CAU    NAT     126.000    3.000
 QPP      CAV    CAU    NAT     108.000    3.000
 QPP      CAU    CAV    HAV     126.000    3.000
 QPP      CAU    CAV    CAR     108.000    3.000
 QPP      HAV    CAV    CAR     126.000    3.000
 QPP      CAU    NAT    HAT     126.000    3.000
 QPP      CAU    NAT    NAS     108.000    3.000
 QPP      HAT    NAT    NAS     108.000    3.000
 QPP      NAT    NAS    CAR     108.000    3.000
 QPP      NAS    CAR    NAQ     108.000    3.000
 QPP      NAS    CAR    CAV     108.000    3.000
 QPP      NAQ    CAR    CAV     126.000    3.000
 QPP      CAR    NAQ    HAQ     120.000    3.000
 QPP      CAR    NAQ    C6      120.000    3.000
 QPP      HAQ    NAQ    C6      120.000    3.000
 QPP      NAQ    C6     N1      120.000    3.000
 QPP      NAQ    C6     C5      120.000    3.000
 QPP      N1     C6     C5      120.000    3.000
 QPP      C6     N1     C2      120.000    3.000
 QPP      C6     C5     CAD     120.000    3.000
 QPP      C6     C5     C4      120.000    3.000
 QPP      CAD    C5     C4      120.000    3.000
 QPP      C5     CAD    HAD     120.000    3.000
 QPP      C5     CAD    CAC     120.000    3.000
 QPP      HAD    CAD    CAC     120.000    3.000
 QPP      CAD    CAC    HAC     120.000    3.000
 QPP      CAD    CAC    CAB     120.000    3.000
 QPP      HAC    CAC    CAB     120.000    3.000
 QPP      CAC    CAB    HAB     120.000    3.000
 QPP      CAC    CAB    CAA     120.000    3.000
 QPP      HAB    CAB    CAA     120.000    3.000
 QPP      CAB    CAA    HAA     120.000    3.000
 QPP      CAB    CAA    C4      120.000    3.000
 QPP      HAA    CAA    C4      120.000    3.000
 QPP      C5     C4     N3      120.000    3.000
 QPP      C5     C4     CAA     120.000    3.000
 QPP      N3     C4     CAA     120.000    3.000
 QPP      C4     N3     C2      120.000    3.000
 QPP      N3     C2     CAP     120.000    3.000
 QPP      N3     C2     N1      120.000    3.000
 QPP      CAP    C2     N1      120.000    3.000
 QPP      C2     CAP    CAK     120.000    3.000
 QPP      C2     CAP    CAO     120.000    3.000
 QPP      CAK    CAP    CAO     120.000    3.000
 QPP      CAP    CAK    HAK     120.000    3.000
 QPP      CAP    CAK    CAL     120.000    3.000
 QPP      HAK    CAK    CAL     120.000    3.000
 QPP      CAP    CAO    HAO     120.000    3.000
 QPP      CAP    CAO    CAN     120.000    3.000
 QPP      HAO    CAO    CAN     120.000    3.000
 QPP      CAO    CAN    HAN     120.000    3.000
 QPP      CAO    CAN    CAM     120.000    3.000
 QPP      HAN    CAN    CAM     120.000    3.000
 QPP      CAN    CAM    HAM     120.000    3.000
 QPP      CAN    CAM    CAL     120.000    3.000
 QPP      HAM    CAM    CAL     120.000    3.000
 QPP      CAM    CAL    HAL     120.000    3.000
 QPP      CAM    CAL    CAK     120.000    3.000
 QPP      HAL    CAL    CAK     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
 QPP      var_1    HAW3   CAW    CAU    NAT     -108.938   20.000   1
 QPP      CONST_1  CAW    CAU    CAV    CAR      180.000    0.000   0
 QPP      CONST_2  CAW    CAU    NAT    NAS      180.000    0.000   0
 QPP      CONST_3  CAU    NAT    NAS    CAR        0.000    0.000   0
 QPP      CONST_4  NAT    NAS    CAR    NAQ      180.000    0.000   0
 QPP      CONST_5  NAS    CAR    CAV    CAU        0.000    0.000   0
 QPP      var_2    NAS    CAR    NAQ    C6         0.058   20.000   1
 QPP      var_3    CAR    NAQ    C6     C5       149.987   20.000   1
 QPP      CONST_6  NAQ    C6     N1     C2       180.000    0.000   0
 QPP      CONST_7  NAQ    C6     C5     C4       180.000    0.000   0
 QPP      CONST_8  C6     C5     CAD    CAC      180.000    0.000   0
 QPP      CONST_9  C5     CAD    CAC    CAB        0.000    0.000   0
 QPP      CONST_10 CAD    CAC    CAB    CAA        0.000    0.000   0
 QPP      CONST_11 CAC    CAB    CAA    C4         0.000    0.000   0
 QPP      CONST_12 C6     C5     C4     N3         0.000    0.000   0
 QPP      CONST_13 C5     C4     CAA    CAB        0.000    0.000   0
 QPP      CONST_14 C5     C4     N3     C2         0.000    0.000   0
 QPP      CONST_15 C4     N3     C2     CAP      180.000    0.000   0
 QPP      CONST_16 N3     C2     N1     C6         0.000    0.000   0
 QPP      CONST_17 N3     C2     CAP    CAO      180.000    0.000   0
 QPP      CONST_18 C2     CAP    CAK    CAL      180.000    0.000   0
 QPP      CONST_19 CAP    CAK    CAL    CAM        0.000    0.000   0
 QPP      CONST_20 C2     CAP    CAO    CAN      180.000    0.000   0
 QPP      CONST_21 CAP    CAO    CAN    CAM        0.000    0.000   0
 QPP      CONST_22 CAO    CAN    CAM    CAL        0.000    0.000   0
 QPP      CONST_23 CAN    CAM    CAL    CAK        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
 QPP      plan-1    CAK       0.020
 QPP      plan-1    CAL       0.020
 QPP      plan-1    CAP       0.020
 QPP      plan-1    HAK       0.020
 QPP      plan-1    CAM       0.020
 QPP      plan-1    CAN       0.020
 QPP      plan-1    CAO       0.020
 QPP      plan-1    HAL       0.020
 QPP      plan-1    HAM       0.020
 QPP      plan-1    HAN       0.020
 QPP      plan-1    HAO       0.020
 QPP      plan-1    C2        0.020
 QPP      plan-2    C2        0.020
 QPP      plan-2    CAP       0.020
 QPP      plan-2    N1        0.020
 QPP      plan-2    N3        0.020
 QPP      plan-2    C6        0.020
 QPP      plan-2    C4        0.020
 QPP      plan-2    CAA       0.020
 QPP      plan-2    C5        0.020
 QPP      plan-2    CAB       0.020
 QPP      plan-2    CAC       0.020
 QPP      plan-2    CAD       0.020
 QPP      plan-2    HAA       0.020
 QPP      plan-2    HAB       0.020
 QPP      plan-2    HAC       0.020
 QPP      plan-2    HAD       0.020
 QPP      plan-2    NAQ       0.020
 QPP      plan-2    HAQ       0.020
 QPP      plan-3    NAQ       0.020
 QPP      plan-3    C6        0.020
 QPP      plan-3    CAR       0.020
 QPP      plan-3    HAQ       0.020
 QPP      plan-4    CAR       0.020
 QPP      plan-4    NAQ       0.020
 QPP      plan-4    CAV       0.020
 QPP      plan-4    NAS       0.020
 QPP      plan-4    CAU       0.020
 QPP      plan-4    NAT       0.020
 QPP      plan-4    HAV       0.020
 QPP      plan-4    CAW       0.020
 QPP      plan-4    HAT       0.020
 QPP      plan-4    HAQ       0.020
# ------------------------------------------------------
