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
NPB      NPB '3-NITROPHENYLBORONIC ACID           ' non-polymer        18  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPB
#
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
 NPB           O2     O    O        -1.000      0.000    0.000    0.000
 NPB           NT     N    N         1.000     -0.924   -0.794    0.000
 NPB           O1     O    O         0.000     -0.697   -1.990   -0.001
 NPB           CP3    C    CR6       0.000     -2.320   -0.305    0.000
 NPB           CP2    C    CR16      0.000     -2.575    1.052   -0.005
 NPB           HC21   H    H         0.000     -1.754    1.758   -0.015
 NPB           CP4    C    CR16      0.000     -3.368   -1.208    0.000
 NPB           HC41   H    H         0.000     -3.164   -2.272   -0.001
 NPB           CP5    C    CR16      0.000     -4.677   -0.757    0.001
 NPB           HC51   H    H         0.000     -5.493   -1.469    0.000
 NPB           CP6    C    CR16      0.000     -4.943    0.597    0.002
 NPB           HC61   H    H         0.000     -5.968    0.948    0.005
 NPB           CP1    C    CR6       0.000     -3.891    1.511    0.001
 NPB           B      B    B         0.000     -4.187    3.053    0.003
 NPB           OB2    O    OH1       0.000     -3.114    3.982    0.002
 NPB           HO21   H    H         0.000     -3.325    4.908    0.004
 NPB           OB1    O    OH1       0.000     -5.529    3.518    0.004
 NPB           HO11   H    H         0.000     -5.678    4.456    0.005
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
 NPB      O2     n/a    NT     START
 NPB      NT     O2     CP3    .
 NPB      O1     NT     .      .
 NPB      CP3    NT     CP4    .
 NPB      CP2    CP3    HC21   .
 NPB      HC21   CP2    .      .
 NPB      CP4    CP3    CP5    .
 NPB      HC41   CP4    .      .
 NPB      CP5    CP4    CP6    .
 NPB      HC51   CP5    .      .
 NPB      CP6    CP5    CP1    .
 NPB      HC61   CP6    .      .
 NPB      CP1    CP6    B      .
 NPB      B      CP1    OB1    .
 NPB      OB2    B      HO21   .
 NPB      HO21   OB2    .      .
 NPB      OB1    B      HO11   .
 NPB      HO11   OB1    .      END
 NPB      CP1    CP2    .    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
 NPB      OB1    B         single      1.535    0.020
 NPB      OB2    B         single      1.535    0.020
 NPB      B      CP1       single      1.560    0.020
 NPB      HO11   OB1       single      0.967    0.020
 NPB      HO21   OB2       single      0.967    0.020
 NPB      CP1    CP2       double      1.390    0.020
 NPB      CP1    CP6       single      1.390    0.020
 NPB      CP2    CP3       single      1.390    0.020
 NPB      HC21   CP2       single      1.083    0.020
 NPB      CP3    NT        single      1.400    0.020
 NPB      CP4    CP3       double      1.390    0.020
 NPB      O1     NT        double      1.220    0.020
 NPB      NT     O2        single      1.400    0.020
 NPB      CP5    CP4       single      1.390    0.020
 NPB      HC41   CP4       single      1.083    0.020
 NPB      CP6    CP5       double      1.390    0.020
 NPB      HC51   CP5       single      1.083    0.020
 NPB      HC61   CP6       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
 NPB      O2     NT     O1      120.000    3.000
 NPB      O2     NT     CP3     120.000    3.000
 NPB      O1     NT     CP3     120.000    3.000
 NPB      NT     CP3    CP2     120.000    3.000
 NPB      NT     CP3    CP4     120.000    3.000
 NPB      CP2    CP3    CP4     120.000    3.000
 NPB      CP3    CP2    HC21    120.000    3.000
 NPB      CP3    CP2    CP1     120.000    3.000
 NPB      HC21   CP2    CP1     120.000    3.000
 NPB      CP3    CP4    HC41    120.000    3.000
 NPB      CP3    CP4    CP5     120.000    3.000
 NPB      HC41   CP4    CP5     120.000    3.000
 NPB      CP4    CP5    HC51    120.000    3.000
 NPB      CP4    CP5    CP6     120.000    3.000
 NPB      HC51   CP5    CP6     120.000    3.000
 NPB      CP5    CP6    HC61    120.000    3.000
 NPB      CP5    CP6    CP1     120.000    3.000
 NPB      HC61   CP6    CP1     120.000    3.000
 NPB      CP6    CP1    B       120.000    3.000
 NPB      CP6    CP1    CP2     120.000    3.000
 NPB      B      CP1    CP2     120.000    3.000
 NPB      CP1    B      OB2     120.000    3.000
 NPB      CP1    B      OB1     120.000    3.000
 NPB      OB2    B      OB1     120.000    3.000
 NPB      B      OB2    HO21    120.000    3.000
 NPB      B      OB1    HO11    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
 NPB      var_1    O2     NT     CP3    CP4      180.000   20.000   1
 NPB      CONST_1  NT     CP3    CP2    CP1      180.000    0.000   0
 NPB      CONST_2  NT     CP3    CP4    CP5      180.000    0.000   0
 NPB      CONST_3  CP3    CP4    CP5    CP6        0.000    0.000   0
 NPB      CONST_4  CP4    CP5    CP6    CP1        0.000    0.000   0
 NPB      CONST_5  CP5    CP6    CP1    B        180.000    0.000   0
 NPB      CONST_6  CP6    CP1    CP2    CP3        0.000    0.000   0
 NPB      var_2    CP6    CP1    B      OB1       -0.090   20.000   1
 NPB      var_3    CP1    B      OB2    HO21    -179.991   20.000   1
 NPB      var_4    CP1    B      OB1    HO11    -179.958   20.000   1
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
 NPB      plan-1    CP1       0.020
 NPB      plan-1    B         0.020
 NPB      plan-1    CP2       0.020
 NPB      plan-1    CP6       0.020
 NPB      plan-1    CP3       0.020
 NPB      plan-1    CP4       0.020
 NPB      plan-1    CP5       0.020
 NPB      plan-1    HC21      0.020
 NPB      plan-1    NT        0.020
 NPB      plan-1    HC41      0.020
 NPB      plan-1    HC51      0.020
 NPB      plan-1    HC61      0.020
 NPB      plan-2    NT        0.020
 NPB      plan-2    CP3       0.020
 NPB      plan-2    O1        0.020
 NPB      plan-2    O2        0.020
# ------------------------------------------------------
