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
BPY      BPY 'BIPHENYL-2,3-DIOL                   ' non-polymer        24  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BPY
#
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
 BPY           OK2    O    OH1       0.000      0.000    0.000    0.000
 BPY           HOK2   H    H         0.000      0.203    0.934   -0.147
 BPY           CK3    C    CR6       0.000     -1.120   -0.105    0.763
 BPY           CK4    C    CR6       0.000     -1.018   -0.160    2.148
 BPY           OK1    O    OH1       0.000      0.203   -0.102    2.743
 BPY           H0K1   H    H         0.000      0.552   -0.998    2.848
 BPY           CK5    C    CR16      0.000     -2.162   -0.265    2.923
 BPY           HCK5   H    H         0.000     -2.080   -0.301    4.002
 BPY           CK6    C    CR16      0.000     -3.407   -0.323    2.323
 BPY           HCK6   H    H         0.000     -4.297   -0.406    2.935
 BPY           CK1    C    CR16      0.000     -3.519   -0.276    0.949
 BPY           HCK1   H    H         0.000     -4.496   -0.323    0.484
 BPY           CK2    C    CR6       0.000     -2.376   -0.168    0.158
 BPY           CK7    C    CR6       0.000     -2.495   -0.117   -1.319
 BPY           CKC    C    CR16      0.000     -1.878   -1.089   -2.104
 BPY           HC12   H    H         0.000     -1.307   -1.881   -1.638
 BPY           CKB    C    CR16      0.000     -1.997   -1.039   -3.478
 BPY           HC11   H    H         0.000     -1.525   -1.798   -4.090
 BPY           CKA    C    CR16      0.000     -2.717   -0.021   -4.076
 BPY           HC10   H    H         0.000     -2.804    0.016   -5.155
 BPY           CK9    C    CR16      0.000     -3.326    0.949   -3.302
 BPY           HCK9   H    H         0.000     -3.888    1.744   -3.776
 BPY           CK8    C    CR16      0.000     -3.218    0.906   -1.927
 BPY           HCK8   H    H         0.000     -3.696    1.666   -1.322
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
 BPY      OK2    n/a    CK3    START
 BPY      HOK2   OK2    .      .
 BPY      CK3    OK2    CK2    .
 BPY      CK4    CK3    CK5    .
 BPY      OK1    CK4    H0K1   .
 BPY      H0K1   OK1    .      .
 BPY      CK5    CK4    CK6    .
 BPY      HCK5   CK5    .      .
 BPY      CK6    CK5    CK1    .
 BPY      HCK6   CK6    .      .
 BPY      CK1    CK6    HCK1   .
 BPY      HCK1   CK1    .      .
 BPY      CK2    CK3    CK7    .
 BPY      CK7    CK2    CKC    .
 BPY      CKC    CK7    CKB    .
 BPY      HC12   CKC    .      .
 BPY      CKB    CKC    CKA    .
 BPY      HC11   CKB    .      .
 BPY      CKA    CKB    CK9    .
 BPY      HC10   CKA    .      .
 BPY      CK9    CKA    CK8    .
 BPY      HCK9   CK9    .      .
 BPY      CK8    CK9    HCK8   .
 BPY      HCK8   CK8    .      END
 BPY      CK1    CK2    .    ADD
 BPY      CK7    CK8    .    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
 BPY      CK1    CK2       double      1.390    0.020
 BPY      CK1    CK6       single      1.390    0.020
 BPY      HCK1   CK1       single      1.083    0.020
 BPY      CK2    CK3       single      1.487    0.020
 BPY      CK7    CK2       single      1.487    0.020
 BPY      CK4    CK3       double      1.487    0.020
 BPY      CK3    OK2       single      1.362    0.020
 BPY      CK5    CK4       single      1.390    0.020
 BPY      OK1    CK4       single      1.362    0.020
 BPY      CK6    CK5       double      1.390    0.020
 BPY      HCK5   CK5       single      1.083    0.020
 BPY      HCK6   CK6       single      1.083    0.020
 BPY      CK7    CK8       double      1.390    0.020
 BPY      CKC    CK7       single      1.390    0.020
 BPY      CK8    CK9       single      1.390    0.020
 BPY      HCK8   CK8       single      1.083    0.020
 BPY      CK9    CKA       double      1.390    0.020
 BPY      HCK9   CK9       single      1.083    0.020
 BPY      CKA    CKB       single      1.390    0.020
 BPY      HC10   CKA       single      1.083    0.020
 BPY      CKB    CKC       double      1.390    0.020
 BPY      HC11   CKB       single      1.083    0.020
 BPY      HC12   CKC       single      1.083    0.020
 BPY      H0K1   OK1       single      0.967    0.020
 BPY      HOK2   OK2       single      0.967    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
 BPY      HOK2   OK2    CK3     109.470    3.000
 BPY      OK2    CK3    CK4     120.000    3.000
 BPY      OK2    CK3    CK2     120.000    3.000
 BPY      CK4    CK3    CK2     120.000    3.000
 BPY      CK3    CK4    OK1     120.000    3.000
 BPY      CK3    CK4    CK5     120.000    3.000
 BPY      OK1    CK4    CK5     120.000    3.000
 BPY      CK4    OK1    H0K1    109.470    3.000
 BPY      CK4    CK5    HCK5    120.000    3.000
 BPY      CK4    CK5    CK6     120.000    3.000
 BPY      HCK5   CK5    CK6     120.000    3.000
 BPY      CK5    CK6    HCK6    120.000    3.000
 BPY      CK5    CK6    CK1     120.000    3.000
 BPY      HCK6   CK6    CK1     120.000    3.000
 BPY      CK6    CK1    HCK1    120.000    3.000
 BPY      CK6    CK1    CK2     120.000    3.000
 BPY      HCK1   CK1    CK2     120.000    3.000
 BPY      CK3    CK2    CK7     120.000    3.000
 BPY      CK3    CK2    CK1     120.000    3.000
 BPY      CK7    CK2    CK1     120.000    3.000
 BPY      CK2    CK7    CKC     120.000    3.000
 BPY      CK2    CK7    CK8     120.000    3.000
 BPY      CKC    CK7    CK8     120.000    3.000
 BPY      CK7    CKC    HC12    120.000    3.000
 BPY      CK7    CKC    CKB     120.000    3.000
 BPY      HC12   CKC    CKB     120.000    3.000
 BPY      CKC    CKB    HC11    120.000    3.000
 BPY      CKC    CKB    CKA     120.000    3.000
 BPY      HC11   CKB    CKA     120.000    3.000
 BPY      CKB    CKA    HC10    120.000    3.000
 BPY      CKB    CKA    CK9     120.000    3.000
 BPY      HC10   CKA    CK9     120.000    3.000
 BPY      CKA    CK9    HCK9    120.000    3.000
 BPY      CKA    CK9    CK8     120.000    3.000
 BPY      HCK9   CK9    CK8     120.000    3.000
 BPY      CK9    CK8    HCK8    120.000    3.000
 BPY      CK9    CK8    CK7     120.000    3.000
 BPY      HCK8   CK8    CK7     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
 BPY      var_1    HOK2   OK2    CK3    CK2       89.945   20.000   1
 BPY      CONST_1  OK2    CK3    CK4    CK5      180.000    0.000   0
 BPY      var_2    CK3    CK4    OK1    H0K1     -90.311   20.000   1
 BPY      CONST_2  CK3    CK4    CK5    CK6        0.000    0.000   0
 BPY      CONST_3  CK4    CK5    CK6    CK1        0.000    0.000   0
 BPY      CONST_4  CK5    CK6    CK1    CK2        0.000    0.000   0
 BPY      CONST_5  CK6    CK1    CK2    CK3        0.000    0.000   0
 BPY      CONST_6  OK2    CK3    CK2    CK7        0.000    0.000   0
 BPY      CONST_7  CK3    CK2    CK7    CKC        0.000    0.000   0
 BPY      CONST_8  CK2    CK7    CK8    CK9      180.000    0.000   0
 BPY      CONST_9  CK2    CK7    CKC    CKB      180.000    0.000   0
 BPY      CONST_10 CK7    CKC    CKB    CKA        0.000    0.000   0
 BPY      CONST_11 CKC    CKB    CKA    CK9        0.000    0.000   0
 BPY      CONST_12 CKB    CKA    CK9    CK8        0.000    0.000   0
 BPY      CONST_13 CKA    CK9    CK8    CK7        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
 BPY      plan-1    CK1       0.020
 BPY      plan-1    CK2       0.020
 BPY      plan-1    CK6       0.020
 BPY      plan-1    HCK1      0.020
 BPY      plan-1    CK3       0.020
 BPY      plan-1    CK4       0.020
 BPY      plan-1    CK5       0.020
 BPY      plan-1    CK7       0.020
 BPY      plan-1    OK2       0.020
 BPY      plan-1    OK1       0.020
 BPY      plan-1    HCK5      0.020
 BPY      plan-1    HCK6      0.020
 BPY      plan-2    CK7       0.020
 BPY      plan-2    CK2       0.020
 BPY      plan-2    CK8       0.020
 BPY      plan-2    CKC       0.020
 BPY      plan-2    CK9       0.020
 BPY      plan-2    CKA       0.020
 BPY      plan-2    CKB       0.020
 BPY      plan-2    HCK8      0.020
 BPY      plan-2    HCK9      0.020
 BPY      plan-2    HC10      0.020
 BPY      plan-2    HC11      0.020
 BPY      plan-2    HC12      0.020
# ------------------------------------------------------
