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
CVB      CVB '4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACI' non-polymer        22  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CVB
#
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
 CVB           OX2    O    OC       -0.500      0.000    0.000    0.000
 CVB           CX3    C    C         0.000     -0.454    0.000    1.166
 CVB           OX1    O    OC       -0.500      0.328    0.000    2.142
 CVB           CX2    C    C1        0.000     -1.902    0.000    1.388
 CVB           HX21   H    H         0.000     -2.292    0.000    2.392
 CVB           CX1    C    C1        0.000     -2.746    0.000    0.338
 CVB           HX11   H    H         0.000     -2.355    0.000   -0.666
 CVB           CP4    C    CR6       0.000     -4.201    0.000    0.561
 CVB           CP3    C    CR16      0.000     -5.077    0.000   -0.529
 CVB           HC31   H    H         0.000     -4.685    0.000   -1.539
 CVB           CP2    C    CR16      0.000     -6.437    0.000   -0.318
 CVB           HC21   H    H         0.000     -7.116    0.000   -1.162
 CVB           CP5    C    CR16      0.000     -4.708    0.000    1.864
 CVB           HC51   H    H         0.000     -4.032   -0.003    2.709
 CVB           CP6    C    CR16      0.000     -6.070    0.004    2.070
 CVB           HC61   H    H         0.000     -6.465    0.010    3.079
 CVB           CP1    C    CR6       0.000     -6.941    0.000    0.983
 CVB           B      B    B         0.000     -8.494    0.000    1.220
 CVB           OB2    O    OH1       0.000     -9.382    0.000    0.113
 CVB           HO21   H    H         0.000    -10.315    0.000    0.288
 CVB           OB1    O    OH1       0.000     -9.009   -0.001    2.543
 CVB           HO11   H    H         0.000     -9.952   -0.001    2.656
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
 CVB      OX2    n/a    CX3    START
 CVB      CX3    OX2    CX2    .
 CVB      OX1    CX3    .      .
 CVB      CX2    CX3    CX1    .
 CVB      HX21   CX2    .      .
 CVB      CX1    CX2    CP4    .
 CVB      HX11   CX1    .      .
 CVB      CP4    CX1    CP5    .
 CVB      CP3    CP4    CP2    .
 CVB      HC31   CP3    .      .
 CVB      CP2    CP3    HC21   .
 CVB      HC21   CP2    .      .
 CVB      CP5    CP4    CP6    .
 CVB      HC51   CP5    .      .
 CVB      CP6    CP5    CP1    .
 CVB      HC61   CP6    .      .
 CVB      CP1    CP6    B      .
 CVB      B      CP1    OB1    .
 CVB      OB2    B      HO21   .
 CVB      HO21   OB2    .      .
 CVB      OB1    B      HO11   .
 CVB      HO11   OB1    .      END
 CVB      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
 CVB      OB1    B         single      1.535    0.020
 CVB      OB2    B         single      1.535    0.020
 CVB      B      CP1       single      1.560    0.020
 CVB      HO11   OB1       single      0.967    0.020
 CVB      HO21   OB2       single      0.967    0.020
 CVB      CP1    CP2       double      1.390    0.020
 CVB      CP1    CP6       single      1.390    0.020
 CVB      CP2    CP3       single      1.390    0.020
 CVB      HC21   CP2       single      1.083    0.020
 CVB      CP3    CP4       double      1.390    0.020
 CVB      HC31   CP3       single      1.083    0.020
 CVB      CP4    CX1       single      1.480    0.020
 CVB      CP5    CP4       single      1.390    0.020
 CVB      CX1    CX2       double      1.330    0.020
 CVB      HX11   CX1       single      1.077    0.020
 CVB      CX2    CX3       single      1.475    0.020
 CVB      HX21   CX2       single      1.077    0.020
 CVB      OX1    CX3       deloc       1.250    0.020
 CVB      CX3    OX2       deloc       1.250    0.020
 CVB      CP6    CP5       double      1.390    0.020
 CVB      HC51   CP5       single      1.083    0.020
 CVB      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
 CVB      OX2    CX3    OX1     123.000    3.000
 CVB      OX2    CX3    CX2     120.000    3.000
 CVB      OX1    CX3    CX2     120.000    3.000
 CVB      CX3    CX2    HX21    120.000    3.000
 CVB      CX3    CX2    CX1     120.000    3.000
 CVB      HX21   CX2    CX1     120.000    3.000
 CVB      CX2    CX1    HX11    120.000    3.000
 CVB      CX2    CX1    CP4     120.000    3.000
 CVB      HX11   CX1    CP4     120.000    3.000
 CVB      CX1    CP4    CP3     120.000    3.000
 CVB      CX1    CP4    CP5     120.000    3.000
 CVB      CP3    CP4    CP5     120.000    3.000
 CVB      CP4    CP3    HC31    120.000    3.000
 CVB      CP4    CP3    CP2     120.000    3.000
 CVB      HC31   CP3    CP2     120.000    3.000
 CVB      CP3    CP2    HC21    120.000    3.000
 CVB      CP3    CP2    CP1     120.000    3.000
 CVB      HC21   CP2    CP1     120.000    3.000
 CVB      CP4    CP5    HC51    120.000    3.000
 CVB      CP4    CP5    CP6     120.000    3.000
 CVB      HC51   CP5    CP6     120.000    3.000
 CVB      CP5    CP6    HC61    120.000    3.000
 CVB      CP5    CP6    CP1     120.000    3.000
 CVB      HC61   CP6    CP1     120.000    3.000
 CVB      CP6    CP1    B       120.000    3.000
 CVB      CP6    CP1    CP2     120.000    3.000
 CVB      B      CP1    CP2     120.000    3.000
 CVB      CP1    B      OB2     120.000    3.000
 CVB      CP1    B      OB1     120.000    3.000
 CVB      OB2    B      OB1     120.000    3.000
 CVB      B      OB2    HO21    120.000    3.000
 CVB      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
 CVB      var_1    OX2    CX3    CX2    CX1        0.000   20.000   1
 CVB      CONST_1  CX3    CX2    CX1    CP4      180.000    0.000   0
 CVB      var_2    CX2    CX1    CP4    CP5        0.000   20.000   1
 CVB      CONST_2  CX1    CP4    CP3    CP2      180.000    0.000   0
 CVB      CONST_3  CP4    CP3    CP2    CP1        0.000    0.000   0
 CVB      CONST_4  CX1    CP4    CP5    CP6      180.000    0.000   0
 CVB      CONST_5  CP4    CP5    CP6    CP1        0.000    0.000   0
 CVB      CONST_6  CP5    CP6    CP1    B        180.000    0.000   0
 CVB      CONST_7  CP6    CP1    CP2    CP3        0.000    0.000   0
 CVB      var_3    CP6    CP1    B      OB1       -0.236   20.000   1
 CVB      var_4    CP1    B      OB2    HO21     180.000   20.000   1
 CVB      var_5    CP1    B      OB1    HO11    -179.989   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
 CVB      plan-1    CP1       0.020
 CVB      plan-1    B         0.020
 CVB      plan-1    CP2       0.020
 CVB      plan-1    CP6       0.020
 CVB      plan-1    CP3       0.020
 CVB      plan-1    CP4       0.020
 CVB      plan-1    CP5       0.020
 CVB      plan-1    HC21      0.020
 CVB      plan-1    HC31      0.020
 CVB      plan-1    CX1       0.020
 CVB      plan-1    HC51      0.020
 CVB      plan-1    HC61      0.020
 CVB      plan-1    HX11      0.020
 CVB      plan-2    CX1       0.020
 CVB      plan-2    CP4       0.020
 CVB      plan-2    CX2       0.020
 CVB      plan-2    HX11      0.020
 CVB      plan-2    CX3       0.020
 CVB      plan-2    HX21      0.020
 CVB      plan-3    CX3       0.020
 CVB      plan-3    CX2       0.020
 CVB      plan-3    OX1       0.020
 CVB      plan-3    OX2       0.020
 CVB      plan-3    HX21      0.020
# ------------------------------------------------------
