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
NPZ      NPZ '1-methyl-3-naphthalen-2-yl-1H-pyrazo' non-polymer        34  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPZ
#
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
 NPZ           NAF    N    NH2       0.000      0.000    0.000    0.000
 NPZ           H1AF   H    H         0.000     -0.332   -0.841    0.461
 NPZ           H2AF   H    H         0.000      0.965    0.286    0.132
 NPZ           C6     C    CR6       0.000     -0.850    0.745   -0.795
 NPZ           N1     N    NRD6      0.000     -0.370    1.643   -1.650
 NPZ           C2     C    CR16      0.000     -1.177    2.362   -2.409
 NPZ           H2     H    H         0.000     -0.743    3.082   -3.092
 NPZ           N3     N    NRD6      0.000     -2.486    2.240   -2.369
 NPZ           C4     C    CR56      0.000     -3.062    1.362   -1.547
 NPZ           NAT    N    NR5       0.000     -4.351    1.011   -1.277
 NPZ           CAU    C    CH3       0.000     -5.537    1.583   -1.920
 NPZ           H3AU   H    H         0.000     -6.348    1.557   -1.242
 NPZ           H2AU   H    H         0.000     -5.335    2.583   -2.197
 NPZ           H1AU   H    H         0.000     -5.774    1.015   -2.781
 NPZ           NAP    N    NRD5      0.000     -4.366    0.019   -0.291
 NPZ           CAO    C    CR5       0.000     -3.139   -0.269    0.071
 NPZ           C5     C    CR56      0.000     -2.241    0.579   -0.716
 NPZ           CAG    C    CR6       0.000     -2.735   -1.267    1.090
 NPZ           CAA    C    CR16      0.000     -3.345   -2.532    1.106
 NPZ           HAA    H    H         0.000     -4.107   -2.767    0.373
 NPZ           CAB    C    CR16      0.000     -2.993   -3.464    2.028
 NPZ           HAB    H    H         0.000     -3.472   -4.435    2.027
 NPZ           CAC    C    CR66      0.000     -2.005   -3.168    2.984
 NPZ           CAD    C    CR16      0.000     -1.623   -4.116    3.948
 NPZ           HAD    H    H         0.000     -2.090   -5.093    3.965
 NPZ           CAE    C    CR16      0.000     -0.663   -3.800    4.862
 NPZ           HAE    H    H         0.000     -0.372   -4.533    5.604
 NPZ           CAK    C    CR16      0.000     -0.051   -2.549    4.856
 NPZ           HAK    H    H         0.000      0.713   -2.325    5.590
 NPZ           CAJ    C    CR16      0.000     -0.399   -1.603    3.940
 NPZ           HAJ    H    H         0.000      0.082   -0.633    3.950
 NPZ           CAI    C    CR66      0.000     -1.386   -1.892    2.982
 NPZ           CAH    C    CR16      0.000     -1.764   -0.943    2.020
 NPZ           HAH    H    H         0.000     -1.300    0.036    2.006
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
 NPZ      NAF    n/a    C6     START
 NPZ      H1AF   NAF    .      .
 NPZ      H2AF   NAF    .      .
 NPZ      C6     NAF    N1     .
 NPZ      N1     C6     C2     .
 NPZ      C2     N1     N3     .
 NPZ      H2     C2     .      .
 NPZ      N3     C2     C4     .
 NPZ      C4     N3     NAT    .
 NPZ      NAT    C4     NAP    .
 NPZ      CAU    NAT    H1AU   .
 NPZ      H3AU   CAU    .      .
 NPZ      H2AU   CAU    .      .
 NPZ      H1AU   CAU    .      .
 NPZ      NAP    NAT    CAO    .
 NPZ      CAO    NAP    CAG    .
 NPZ      C5     CAO    .      .
 NPZ      CAG    CAO    CAA    .
 NPZ      CAA    CAG    CAB    .
 NPZ      HAA    CAA    .      .
 NPZ      CAB    CAA    CAC    .
 NPZ      HAB    CAB    .      .
 NPZ      CAC    CAB    CAD    .
 NPZ      CAD    CAC    CAE    .
 NPZ      HAD    CAD    .      .
 NPZ      CAE    CAD    CAK    .
 NPZ      HAE    CAE    .      .
 NPZ      CAK    CAE    CAJ    .
 NPZ      HAK    CAK    .      .
 NPZ      CAJ    CAK    CAI    .
 NPZ      HAJ    CAJ    .      .
 NPZ      CAI    CAJ    CAH    .
 NPZ      CAH    CAI    HAH    .
 NPZ      HAH    CAH    .      END
 NPZ      C6     C5     .    ADD
 NPZ      C5     C4     .    ADD
 NPZ      CAG    CAH    .    ADD
 NPZ      CAC    CAI    .    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
 NPZ      C2     N1        double      1.337    0.020
 NPZ      N1     C6        single      1.350    0.020
 NPZ      N3     C2        single      1.337    0.020
 NPZ      C6     NAF       single      1.355    0.020
 NPZ      C6     C5        double      1.490    0.020
 NPZ      C4     N3        double      1.355    0.020
 NPZ      CAB    CAA       double      1.390    0.020
 NPZ      CAC    CAB       single      1.390    0.020
 NPZ      CAA    CAG       single      1.390    0.020
 NPZ      C5     C4        single      1.490    0.020
 NPZ      C5     CAO       single      1.490    0.020
 NPZ      NAT    C4        single      1.337    0.020
 NPZ      CAD    CAC       double      1.390    0.020
 NPZ      CAE    CAD       single      1.390    0.020
 NPZ      CAC    CAI       single      1.490    0.020
 NPZ      CAU    NAT       single      1.485    0.020
 NPZ      NAP    NAT       single      1.402    0.020
 NPZ      CAG    CAO       single      1.490    0.020
 NPZ      CAO    NAP       double      1.350    0.020
 NPZ      CAG    CAH       double      1.390    0.020
 NPZ      CAK    CAE       double      1.390    0.020
 NPZ      CAH    CAI       single      1.390    0.020
 NPZ      CAI    CAJ       double      1.390    0.020
 NPZ      CAJ    CAK       single      1.390    0.020
 NPZ      H1AF   NAF       single      1.010    0.020
 NPZ      H2AF   NAF       single      1.010    0.020
 NPZ      H2     C2        single      1.083    0.020
 NPZ      H1AU   CAU       single      1.059    0.020
 NPZ      H2AU   CAU       single      1.059    0.020
 NPZ      H3AU   CAU       single      1.059    0.020
 NPZ      HAH    CAH       single      1.083    0.020
 NPZ      HAA    CAA       single      1.083    0.020
 NPZ      HAB    CAB       single      1.083    0.020
 NPZ      HAD    CAD       single      1.083    0.020
 NPZ      HAE    CAE       single      1.083    0.020
 NPZ      HAK    CAK       single      1.083    0.020
 NPZ      HAJ    CAJ       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
 NPZ      H1AF   NAF    H2AF    120.000    3.000
 NPZ      H1AF   NAF    C6      120.000    3.000
 NPZ      H2AF   NAF    C6      120.000    3.000
 NPZ      NAF    C6     N1      120.000    3.000
 NPZ      NAF    C6     C5      120.000    3.000
 NPZ      N1     C6     C5      120.000    3.000
 NPZ      C6     N1     C2      120.000    3.000
 NPZ      N1     C2     H2      120.000    3.000
 NPZ      N1     C2     N3      120.000    3.000
 NPZ      H2     C2     N3      120.000    3.000
 NPZ      C2     N3     C4      120.000    3.000
 NPZ      N3     C4     NAT     132.000    3.000
 NPZ      N3     C4     C5      120.000    3.000
 NPZ      NAT    C4     C5      108.000    3.000
 NPZ      C4     NAT    CAU     126.000    3.000
 NPZ      C4     NAT    NAP     108.000    3.000
 NPZ      CAU    NAT    NAP     108.000    3.000
 NPZ      NAT    CAU    H3AU    109.470    3.000
 NPZ      NAT    CAU    H2AU    109.470    3.000
 NPZ      NAT    CAU    H1AU    109.470    3.000
 NPZ      H3AU   CAU    H2AU    109.470    3.000
 NPZ      H3AU   CAU    H1AU    109.470    3.000
 NPZ      H2AU   CAU    H1AU    109.470    3.000
 NPZ      NAT    NAP    CAO     108.000    3.000
 NPZ      NAP    CAO    C5      108.000    3.000
 NPZ      NAP    CAO    CAG     126.000    3.000
 NPZ      C5     CAO    CAG     126.000    3.000
 NPZ      CAO    C5     C6      132.000    3.000
 NPZ      CAO    C5     C4      108.000    3.000
 NPZ      C6     C5     C4      120.000    3.000
 NPZ      CAO    CAG    CAA     120.000    3.000
 NPZ      CAO    CAG    CAH     120.000    3.000
 NPZ      CAA    CAG    CAH     120.000    3.000
 NPZ      CAG    CAA    HAA     120.000    3.000
 NPZ      CAG    CAA    CAB     120.000    3.000
 NPZ      HAA    CAA    CAB     120.000    3.000
 NPZ      CAA    CAB    HAB     120.000    3.000
 NPZ      CAA    CAB    CAC     120.000    3.000
 NPZ      HAB    CAB    CAC     120.000    3.000
 NPZ      CAB    CAC    CAD     120.000    3.000
 NPZ      CAB    CAC    CAI     120.000    3.000
 NPZ      CAD    CAC    CAI     120.000    3.000
 NPZ      CAC    CAD    HAD     120.000    3.000
 NPZ      CAC    CAD    CAE     120.000    3.000
 NPZ      HAD    CAD    CAE     120.000    3.000
 NPZ      CAD    CAE    HAE     120.000    3.000
 NPZ      CAD    CAE    CAK     120.000    3.000
 NPZ      HAE    CAE    CAK     120.000    3.000
 NPZ      CAE    CAK    HAK     120.000    3.000
 NPZ      CAE    CAK    CAJ     120.000    3.000
 NPZ      HAK    CAK    CAJ     120.000    3.000
 NPZ      CAK    CAJ    HAJ     120.000    3.000
 NPZ      CAK    CAJ    CAI     120.000    3.000
 NPZ      HAJ    CAJ    CAI     120.000    3.000
 NPZ      CAJ    CAI    CAH     120.000    3.000
 NPZ      CAJ    CAI    CAC     120.000    3.000
 NPZ      CAH    CAI    CAC     120.000    3.000
 NPZ      CAI    CAH    HAH     120.000    3.000
 NPZ      CAI    CAH    CAG     120.000    3.000
 NPZ      HAH    CAH    CAG     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
 NPZ      CONST_1  H2AF   NAF    C6     N1        16.426    0.000   0
 NPZ      CONST_2  NAF    C6     C5     CAO        0.000    0.000   0
 NPZ      CONST_3  NAF    C6     N1     C2       180.000    0.000   0
 NPZ      CONST_4  C6     N1     C2     N3         0.000    0.000   0
 NPZ      CONST_5  N1     C2     N3     C4         0.000    0.000   0
 NPZ      CONST_6  C2     N3     C4     NAT      180.000    0.000   0
 NPZ      CONST_7  N3     C4     NAT    NAP      180.000    0.000   0
 NPZ      var_1    C4     NAT    CAU    H1AU      89.914   20.000   1
 NPZ      CONST_8  C4     NAT    NAP    CAO        0.000    0.000   0
 NPZ      CONST_9  NAT    NAP    CAO    CAG      180.000    0.000   0
 NPZ      CONST_10 NAP    CAO    C5     C6       180.000    0.000   0
 NPZ      CONST_11 CAO    C5     C4     N3       180.000    0.000   0
 NPZ      var_2    NAP    CAO    CAG    CAA       44.464   20.000   1
 NPZ      CONST_12 CAO    CAG    CAH    CAI      180.000    0.000   0
 NPZ      CONST_13 CAO    CAG    CAA    CAB      180.000    0.000   0
 NPZ      CONST_14 CAG    CAA    CAB    CAC        0.000    0.000   0
 NPZ      CONST_15 CAA    CAB    CAC    CAD      180.000    0.000   0
 NPZ      CONST_16 CAB    CAC    CAI    CAJ      180.000    0.000   0
 NPZ      CONST_17 CAB    CAC    CAD    CAE      180.000    0.000   0
 NPZ      CONST_18 CAC    CAD    CAE    CAK        0.000    0.000   0
 NPZ      CONST_19 CAD    CAE    CAK    CAJ        0.000    0.000   0
 NPZ      CONST_20 CAE    CAK    CAJ    CAI        0.000    0.000   0
 NPZ      CONST_21 CAK    CAJ    CAI    CAH      180.000    0.000   0
 NPZ      CONST_22 CAJ    CAI    CAH    CAG      180.000    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
 NPZ      plan-1    C6        0.020
 NPZ      plan-1    NAF       0.020
 NPZ      plan-1    C5        0.020
 NPZ      plan-1    N1        0.020
 NPZ      plan-1    C2        0.020
 NPZ      plan-1    N3        0.020
 NPZ      plan-1    C4        0.020
 NPZ      plan-1    CAO       0.020
 NPZ      plan-1    NAT       0.020
 NPZ      plan-1    NAP       0.020
 NPZ      plan-1    H2        0.020
 NPZ      plan-1    CAU       0.020
 NPZ      plan-1    CAG       0.020
 NPZ      plan-1    H1AF      0.020
 NPZ      plan-1    H2AF      0.020
 NPZ      plan-2    NAF       0.020
 NPZ      plan-2    C6        0.020
 NPZ      plan-2    H1AF      0.020
 NPZ      plan-2    H2AF      0.020
 NPZ      plan-3    CAG       0.020
 NPZ      plan-3    CAO       0.020
 NPZ      plan-3    CAH       0.020
 NPZ      plan-3    CAA       0.020
 NPZ      plan-3    CAB       0.020
 NPZ      plan-3    CAI       0.020
 NPZ      plan-3    HAH       0.020
 NPZ      plan-3    HAA       0.020
 NPZ      plan-3    CAC       0.020
 NPZ      plan-3    HAB       0.020
 NPZ      plan-3    CAD       0.020
 NPZ      plan-3    CAE       0.020
 NPZ      plan-3    CAK       0.020
 NPZ      plan-3    CAJ       0.020
 NPZ      plan-3    HAD       0.020
 NPZ      plan-3    HAE       0.020
 NPZ      plan-3    HAK       0.020
 NPZ      plan-3    HAJ       0.020
# ------------------------------------------------------
