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
PB2      PB2 '1-(biphenyl-4-ylmethyl)-1H-imidazole' non-polymer        32  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PB2
#
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
 PB2           HAC    H    H         0.000      0.003    0.002   -0.003
 PB2           CAC    C    CR15      0.000     -0.234   -1.022    0.259
 PB2           NAD    N    NRD5      0.000      0.272   -1.688    1.261
 PB2           CAE    C    CR15      0.000     -0.242   -2.927    1.273
 PB2           HAE    H    H         0.000     -0.006   -3.707    1.986
 PB2           CAF    C    CR15      0.000     -1.104   -3.030    0.244
 PB2           HAF    H    H         0.000     -1.687   -3.902   -0.025
 PB2           NAB    N    NR5       0.000     -1.103   -1.821   -0.398
 PB2           CAA    C    CH2       0.000     -1.890   -1.462   -1.580
 PB2           HAA    H    H         0.000     -2.056   -2.353   -2.190
 PB2           HAAA   H    H         0.000     -1.347   -0.718   -2.167
 PB2           CCA    C    CR6       0.000     -3.216   -0.893   -1.146
 PB2           CCF    C    CR16      0.000     -3.345    0.468   -0.933
 PB2           HCF    H    H         0.000     -2.492    1.120   -1.077
 PB2           CCE    C    CR16      0.000     -4.557    0.995   -0.537
 PB2           HCE    H    H         0.000     -4.656    2.060   -0.371
 PB2           CCB    C    CR16      0.000     -4.299   -1.733   -0.958
 PB2           HCB    H    H         0.000     -4.191   -2.798   -1.121
 PB2           CCC    C    CR16      0.000     -5.516   -1.217   -0.562
 PB2           HCC    H    H         0.000     -6.363   -1.876   -0.415
 PB2           CCD    C    CR6       0.000     -5.652    0.154   -0.351
 PB2           CDA    C    CR6       0.000     -6.958    0.714    0.075
 PB2           CDB    C    CR16      0.000     -8.054   -0.127    0.261
 PB2           HDB    H    H         0.000     -7.954   -1.192    0.095
 PB2           CDF    C    CR16      0.000     -7.094    2.084    0.291
 PB2           HDF    H    H         0.000     -6.246    2.742    0.148
 PB2           CDE    C    CR16      0.000     -8.311    2.601    0.687
 PB2           HDE    H    H         0.000     -8.418    3.666    0.855
 PB2           CDD    C    CR16      0.000     -9.395    1.761    0.871
 PB2           HDD    H    H         0.000    -10.348    2.170    1.183
 PB2           CDC    C    CR16      0.000     -9.266    0.401    0.657
 PB2           HDC    H    H         0.000    -10.118   -0.252    0.801
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
 PB2      HAC    n/a    CAC    START
 PB2      CAC    HAC    NAB    .
 PB2      NAD    CAC    CAE    .
 PB2      CAE    NAD    CAF    .
 PB2      HAE    CAE    .      .
 PB2      CAF    CAE    HAF    .
 PB2      HAF    CAF    .      .
 PB2      NAB    CAC    CAA    .
 PB2      CAA    NAB    CCA    .
 PB2      HAA    CAA    .      .
 PB2      HAAA   CAA    .      .
 PB2      CCA    CAA    CCB    .
 PB2      CCF    CCA    CCE    .
 PB2      HCF    CCF    .      .
 PB2      CCE    CCF    HCE    .
 PB2      HCE    CCE    .      .
 PB2      CCB    CCA    CCC    .
 PB2      HCB    CCB    .      .
 PB2      CCC    CCB    CCD    .
 PB2      HCC    CCC    .      .
 PB2      CCD    CCC    CDA    .
 PB2      CDA    CCD    CDF    .
 PB2      CDB    CDA    HDB    .
 PB2      HDB    CDB    .      .
 PB2      CDF    CDA    CDE    .
 PB2      HDF    CDF    .      .
 PB2      CDE    CDF    CDD    .
 PB2      HDE    CDE    .      .
 PB2      CDD    CDE    CDC    .
 PB2      HDD    CDD    .      .
 PB2      CDC    CDD    HDC    .
 PB2      HDC    CDC    .      END
 PB2      CDB    CDC    .    ADD
 PB2      CCD    CCE    .    ADD
 PB2      NAB    CAF    .    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
 PB2      CDB    CDC       double      1.390    0.020
 PB2      CDB    CDA       single      1.390    0.020
 PB2      CDC    CDD       single      1.390    0.020
 PB2      CDD    CDE       double      1.390    0.020
 PB2      CDE    CDF       single      1.390    0.020
 PB2      CDF    CDA       double      1.390    0.020
 PB2      CDA    CCD       single      1.487    0.020
 PB2      CCD    CCE       double      1.390    0.020
 PB2      CCD    CCC       single      1.390    0.020
 PB2      CCE    CCF       single      1.390    0.020
 PB2      CCF    CCA       double      1.390    0.020
 PB2      CCC    CCB       double      1.390    0.020
 PB2      CCB    CCA       single      1.390    0.020
 PB2      CCA    CAA       single      1.511    0.020
 PB2      CAA    NAB       single      1.462    0.020
 PB2      NAB    CAF       single      1.337    0.020
 PB2      NAB    CAC       single      1.337    0.020
 PB2      CAF    CAE       double      1.380    0.020
 PB2      CAE    NAD       single      1.350    0.020
 PB2      NAD    CAC       double      1.350    0.020
 PB2      HDB    CDB       single      1.083    0.020
 PB2      HDC    CDC       single      1.083    0.020
 PB2      HDD    CDD       single      1.083    0.020
 PB2      HDE    CDE       single      1.083    0.020
 PB2      HDF    CDF       single      1.083    0.020
 PB2      HCE    CCE       single      1.083    0.020
 PB2      HCF    CCF       single      1.083    0.020
 PB2      HCC    CCC       single      1.083    0.020
 PB2      HCB    CCB       single      1.083    0.020
 PB2      HAA    CAA       single      1.092    0.020
 PB2      HAAA   CAA       single      1.092    0.020
 PB2      HAF    CAF       single      1.083    0.020
 PB2      HAE    CAE       single      1.083    0.020
 PB2      CAC    HAC       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
 PB2      HAC    CAC    NAD     126.000    3.000
 PB2      HAC    CAC    NAB     126.000    3.000
 PB2      NAD    CAC    NAB     108.000    3.000
 PB2      CAC    NAD    CAE     108.000    3.000
 PB2      NAD    CAE    HAE     126.000    3.000
 PB2      NAD    CAE    CAF     108.000    3.000
 PB2      HAE    CAE    CAF     126.000    3.000
 PB2      CAE    CAF    HAF     126.000    3.000
 PB2      CAE    CAF    NAB     108.000    3.000
 PB2      HAF    CAF    NAB     126.000    3.000
 PB2      CAC    NAB    CAA     126.000    3.000
 PB2      CAC    NAB    CAF     108.000    3.000
 PB2      CAA    NAB    CAF     126.000    3.000
 PB2      NAB    CAA    HAA     109.500    3.000
 PB2      NAB    CAA    HAAA    109.500    3.000
 PB2      NAB    CAA    CCA     109.500    3.000
 PB2      HAA    CAA    HAAA    107.900    3.000
 PB2      HAA    CAA    CCA     109.470    3.000
 PB2      HAAA   CAA    CCA     109.470    3.000
 PB2      CAA    CCA    CCF     120.000    3.000
 PB2      CAA    CCA    CCB     120.000    3.000
 PB2      CCF    CCA    CCB     120.000    3.000
 PB2      CCA    CCF    HCF     120.000    3.000
 PB2      CCA    CCF    CCE     120.000    3.000
 PB2      HCF    CCF    CCE     120.000    3.000
 PB2      CCF    CCE    HCE     120.000    3.000
 PB2      CCF    CCE    CCD     120.000    3.000
 PB2      HCE    CCE    CCD     120.000    3.000
 PB2      CCA    CCB    HCB     120.000    3.000
 PB2      CCA    CCB    CCC     120.000    3.000
 PB2      HCB    CCB    CCC     120.000    3.000
 PB2      CCB    CCC    HCC     120.000    3.000
 PB2      CCB    CCC    CCD     120.000    3.000
 PB2      HCC    CCC    CCD     120.000    3.000
 PB2      CCC    CCD    CDA     120.000    3.000
 PB2      CCC    CCD    CCE     120.000    3.000
 PB2      CDA    CCD    CCE     120.000    3.000
 PB2      CCD    CDA    CDB     120.000    3.000
 PB2      CCD    CDA    CDF     120.000    3.000
 PB2      CDB    CDA    CDF     120.000    3.000
 PB2      CDA    CDB    HDB     120.000    3.000
 PB2      CDA    CDB    CDC     120.000    3.000
 PB2      HDB    CDB    CDC     120.000    3.000
 PB2      CDA    CDF    HDF     120.000    3.000
 PB2      CDA    CDF    CDE     120.000    3.000
 PB2      HDF    CDF    CDE     120.000    3.000
 PB2      CDF    CDE    HDE     120.000    3.000
 PB2      CDF    CDE    CDD     120.000    3.000
 PB2      HDE    CDE    CDD     120.000    3.000
 PB2      CDE    CDD    HDD     120.000    3.000
 PB2      CDE    CDD    CDC     120.000    3.000
 PB2      HDD    CDD    CDC     120.000    3.000
 PB2      CDD    CDC    HDC     120.000    3.000
 PB2      CDD    CDC    CDB     120.000    3.000
 PB2      HDC    CDC    CDB     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
 PB2      CONST_1  HAC    CAC    NAD    CAE      180.000    0.000   0
 PB2      CONST_2  CAC    NAD    CAE    CAF        0.000    0.000   0
 PB2      CONST_3  NAD    CAE    CAF    NAB        0.000    0.000   0
 PB2      CONST_4  HAC    CAC    NAB    CAA        0.000    0.000   0
 PB2      CONST_5  CAC    NAB    CAF    CAE        0.000    0.000   0
 PB2      var_1    CAC    NAB    CAA    CCA      -90.390   20.000   1
 PB2      var_2    NAB    CAA    CCA    CCB      -89.714   20.000   2
 PB2      CONST_6  CAA    CCA    CCF    CCE      180.000    0.000   0
 PB2      CONST_7  CCA    CCF    CCE    CCD        0.000    0.000   0
 PB2      CONST_8  CAA    CCA    CCB    CCC      180.000    0.000   0
 PB2      CONST_9  CCA    CCB    CCC    CCD        0.000    0.000   0
 PB2      CONST_10 CCB    CCC    CCD    CDA      180.000    0.000   0
 PB2      CONST_11 CCC    CCD    CCE    CCF        0.000    0.000   0
 PB2      CONST_12 CCC    CCD    CDA    CDF      180.000    0.000   0
 PB2      CONST_13 CCD    CDA    CDB    CDC      180.000    0.000   0
 PB2      CONST_14 CDA    CDB    CDC    CDD        0.000    0.000   0
 PB2      CONST_15 CCD    CDA    CDF    CDE      180.000    0.000   0
 PB2      CONST_16 CDA    CDF    CDE    CDD        0.000    0.000   0
 PB2      CONST_17 CDF    CDE    CDD    CDC        0.000    0.000   0
 PB2      CONST_18 CDE    CDD    CDC    CDB        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
 PB2      plan-1    CDB       0.020
 PB2      plan-1    CDC       0.020
 PB2      plan-1    CDA       0.020
 PB2      plan-1    HDB       0.020
 PB2      plan-1    CDD       0.020
 PB2      plan-1    CDE       0.020
 PB2      plan-1    CDF       0.020
 PB2      plan-1    HDC       0.020
 PB2      plan-1    HDD       0.020
 PB2      plan-1    HDE       0.020
 PB2      plan-1    HDF       0.020
 PB2      plan-1    CCD       0.020
 PB2      plan-2    CCD       0.020
 PB2      plan-2    CDA       0.020
 PB2      plan-2    CCE       0.020
 PB2      plan-2    CCC       0.020
 PB2      plan-2    CCF       0.020
 PB2      plan-2    CCB       0.020
 PB2      plan-2    CCA       0.020
 PB2      plan-2    HCE       0.020
 PB2      plan-2    HCF       0.020
 PB2      plan-2    HCC       0.020
 PB2      plan-2    HCB       0.020
 PB2      plan-2    CAA       0.020
 PB2      plan-3    NAB       0.020
 PB2      plan-3    CAA       0.020
 PB2      plan-3    CAF       0.020
 PB2      plan-3    CAC       0.020
 PB2      plan-3    CAE       0.020
 PB2      plan-3    NAD       0.020
 PB2      plan-3    HAF       0.020
 PB2      plan-3    HAE       0.020
 PB2      plan-3    HAC       0.020
# ------------------------------------------------------
