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
VGF      VGF '1-(3,4-DICHLOROBENZYL)-7-PHENYL-1H-B' non-polymer        40  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VGF
#
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
 VGF           CLAB   CL   CL        0.000      0.000    0.000    0.000
 VGF           CAR    C    CR6       0.000     -1.661   -0.354    0.359
 VGF           CAS    C    CR6       0.000     -2.641    0.592    0.112
 VGF           CLAC   CL   CL        0.000     -2.210    2.134   -0.558
 VGF           CAK    C    CR16      0.000     -2.007   -1.583    0.895
 VGF           HAK    H    H         0.000     -1.241   -2.323    1.089
 VGF           CAJ    C    CR16      0.000     -3.329   -1.865    1.181
 VGF           HAJ    H    H         0.000     -3.599   -2.827    1.600
 VGF           CAQ    C    CR6       0.000     -4.307   -0.920    0.933
 VGF           CAN    C    CR16      0.000     -3.964    0.308    0.400
 VGF           HAN    H    H         0.000     -4.731    1.048    0.207
 VGF           CAO    C    CH2       0.000     -5.748   -1.228    1.248
 VGF           HAO1   H    H         0.000     -6.294   -0.296    1.406
 VGF           HAO2   H    H         0.000     -5.801   -1.837    2.153
 VGF           NAY    N    NR5       0.000     -6.346   -1.962    0.128
 VGF           CAU    C    CR5       0.000     -6.279   -3.309   -0.086
 VGF           NAA    N    NH2       0.000     -5.629   -4.209    0.731
 VGF           HAA2   H    H         0.000     -5.623   -5.198    0.504
 VGF           HAA1   H    H         0.000     -5.149   -3.892    1.566
 VGF           NAP    N    NRD5      0.000     -6.925   -3.617   -1.183
 VGF           CAW    C    CR56      0.000     -7.442   -2.489   -1.739
 VGF           CAM    C    CR16      0.000     -8.199   -2.247   -2.889
 VGF           HAM    H    H         0.000     -8.484   -3.071   -3.533
 VGF           CAG    C    CR16      0.000     -8.582   -0.961   -3.205
 VGF           HAG    H    H         0.000     -9.168   -0.780   -4.097
 VGF           CAL    C    CR16      0.000     -8.226    0.101   -2.393
 VGF           HAL    H    H         0.000     -8.535    1.106   -2.653
 VGF           CAV    C    CR6       0.000     -7.472   -0.117   -1.242
 VGF           CAX    C    CR56      0.000     -7.077   -1.416   -0.912
 VGF           CAT    C    CR6       0.000     -7.090    1.022   -0.374
 VGF           CAI    C    CR16      0.000     -7.484    1.046    0.962
 VGF           HAI    H    H         0.000     -8.075    0.234    1.368
 VGF           CAF    C    CR16      0.000     -7.120    2.106    1.768
 VGF           HAF    H    H         0.000     -7.418    2.120    2.809
 VGF           CAD    C    CR16      0.000     -6.377    3.149    1.249
 VGF           HAD    H    H         0.000     -6.098    3.982    1.883
 VGF           CAE    C    CR16      0.000     -5.988    3.134   -0.079
 VGF           HAE    H    H         0.000     -5.405    3.954   -0.481
 VGF           CAH    C    CR16      0.000     -6.340    2.076   -0.892
 VGF           HAH    H    H         0.000     -6.034    2.065   -1.931
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
 VGF      CLAB   n/a    CAR    START
 VGF      CAR    CLAB   CAK    .
 VGF      CAS    CAR    CLAC   .
 VGF      CLAC   CAS    .      .
 VGF      CAK    CAR    CAJ    .
 VGF      HAK    CAK    .      .
 VGF      CAJ    CAK    CAQ    .
 VGF      HAJ    CAJ    .      .
 VGF      CAQ    CAJ    CAO    .
 VGF      CAN    CAQ    HAN    .
 VGF      HAN    CAN    .      .
 VGF      CAO    CAQ    NAY    .
 VGF      HAO1   CAO    .      .
 VGF      HAO2   CAO    .      .
 VGF      NAY    CAO    CAU    .
 VGF      CAU    NAY    NAP    .
 VGF      NAA    CAU    HAA1   .
 VGF      HAA2   NAA    .      .
 VGF      HAA1   NAA    .      .
 VGF      NAP    CAU    CAW    .
 VGF      CAW    NAP    CAM    .
 VGF      CAM    CAW    CAG    .
 VGF      HAM    CAM    .      .
 VGF      CAG    CAM    CAL    .
 VGF      HAG    CAG    .      .
 VGF      CAL    CAG    CAV    .
 VGF      HAL    CAL    .      .
 VGF      CAV    CAL    CAT    .
 VGF      CAX    CAV    .      .
 VGF      CAT    CAV    CAI    .
 VGF      CAI    CAT    CAF    .
 VGF      HAI    CAI    .      .
 VGF      CAF    CAI    CAD    .
 VGF      HAF    CAF    .      .
 VGF      CAD    CAF    CAE    .
 VGF      HAD    CAD    .      .
 VGF      CAE    CAD    CAH    .
 VGF      HAE    CAE    .      .
 VGF      CAH    CAE    HAH    .
 VGF      HAH    CAH    .      END
 VGF      CAN    CAS    .    ADD
 VGF      NAY    CAX    .    ADD
 VGF      CAX    CAW    .    ADD
 VGF      CAT    CAH    .    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
 VGF      CAN    CAS       single      1.390    0.020
 VGF      CAN    CAQ       double      1.390    0.020
 VGF      CLAC   CAS       single      1.795    0.020
 VGF      CAS    CAR       double      1.487    0.020
 VGF      CAR    CLAB      single      1.795    0.020
 VGF      CAK    CAR       single      1.390    0.020
 VGF      CAJ    CAK       double      1.390    0.020
 VGF      CAQ    CAJ       single      1.390    0.020
 VGF      CAO    CAQ       single      1.511    0.020
 VGF      NAY    CAO       single      1.462    0.020
 VGF      NAY    CAX       single      1.337    0.020
 VGF      CAU    NAY       single      1.337    0.020
 VGF      CAX    CAW       single      1.490    0.020
 VGF      CAX    CAV       double      1.490    0.020
 VGF      NAA    CAU       single      1.355    0.020
 VGF      NAP    CAU       double      1.350    0.020
 VGF      CAW    NAP       single      1.350    0.020
 VGF      CAM    CAW       double      1.390    0.020
 VGF      CAG    CAM       single      1.390    0.020
 VGF      CAL    CAG       double      1.390    0.020
 VGF      CAV    CAL       single      1.390    0.020
 VGF      CAT    CAV       single      1.487    0.020
 VGF      CAT    CAH       single      1.390    0.020
 VGF      CAI    CAT       double      1.390    0.020
 VGF      CAH    CAE       double      1.390    0.020
 VGF      CAE    CAD       single      1.390    0.020
 VGF      CAD    CAF       double      1.390    0.020
 VGF      CAF    CAI       single      1.390    0.020
 VGF      HAN    CAN       single      1.083    0.020
 VGF      HAK    CAK       single      1.083    0.020
 VGF      HAJ    CAJ       single      1.083    0.020
 VGF      HAO1   CAO       single      1.092    0.020
 VGF      HAO2   CAO       single      1.092    0.020
 VGF      HAA1   NAA       single      1.010    0.020
 VGF      HAA2   NAA       single      1.010    0.020
 VGF      HAM    CAM       single      1.083    0.020
 VGF      HAG    CAG       single      1.083    0.020
 VGF      HAL    CAL       single      1.083    0.020
 VGF      HAH    CAH       single      1.083    0.020
 VGF      HAI    CAI       single      1.083    0.020
 VGF      HAE    CAE       single      1.083    0.020
 VGF      HAD    CAD       single      1.083    0.020
 VGF      HAF    CAF       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
 VGF      CLAB   CAR    CAS     120.000    3.000
 VGF      CLAB   CAR    CAK     120.000    3.000
 VGF      CAS    CAR    CAK     120.000    3.000
 VGF      CAR    CAS    CLAC    120.000    3.000
 VGF      CAR    CAS    CAN     120.000    3.000
 VGF      CLAC   CAS    CAN     120.000    3.000
 VGF      CAR    CAK    HAK     120.000    3.000
 VGF      CAR    CAK    CAJ     120.000    3.000
 VGF      HAK    CAK    CAJ     120.000    3.000
 VGF      CAK    CAJ    HAJ     120.000    3.000
 VGF      CAK    CAJ    CAQ     120.000    3.000
 VGF      HAJ    CAJ    CAQ     120.000    3.000
 VGF      CAJ    CAQ    CAN     120.000    3.000
 VGF      CAJ    CAQ    CAO     120.000    3.000
 VGF      CAN    CAQ    CAO     120.000    3.000
 VGF      CAQ    CAN    HAN     120.000    3.000
 VGF      CAQ    CAN    CAS     120.000    3.000
 VGF      HAN    CAN    CAS     120.000    3.000
 VGF      CAQ    CAO    HAO1    109.470    3.000
 VGF      CAQ    CAO    HAO2    109.470    3.000
 VGF      CAQ    CAO    NAY     109.500    3.000
 VGF      HAO1   CAO    HAO2    107.900    3.000
 VGF      HAO1   CAO    NAY     109.500    3.000
 VGF      HAO2   CAO    NAY     109.500    3.000
 VGF      CAO    NAY    CAU     126.000    3.000
 VGF      CAO    NAY    CAX     126.000    3.000
 VGF      CAU    NAY    CAX     108.000    3.000
 VGF      NAY    CAU    NAA     108.000    3.000
 VGF      NAY    CAU    NAP     108.000    3.000
 VGF      NAA    CAU    NAP     108.000    3.000
 VGF      CAU    NAA    HAA2    120.000    3.000
 VGF      CAU    NAA    HAA1    120.000    3.000
 VGF      HAA2   NAA    HAA1    120.000    3.000
 VGF      CAU    NAP    CAW     108.000    3.000
 VGF      NAP    CAW    CAM     132.000    3.000
 VGF      NAP    CAW    CAX     108.000    3.000
 VGF      CAM    CAW    CAX     120.000    3.000
 VGF      CAW    CAM    HAM     120.000    3.000
 VGF      CAW    CAM    CAG     120.000    3.000
 VGF      HAM    CAM    CAG     120.000    3.000
 VGF      CAM    CAG    HAG     120.000    3.000
 VGF      CAM    CAG    CAL     120.000    3.000
 VGF      HAG    CAG    CAL     120.000    3.000
 VGF      CAG    CAL    HAL     120.000    3.000
 VGF      CAG    CAL    CAV     120.000    3.000
 VGF      HAL    CAL    CAV     120.000    3.000
 VGF      CAL    CAV    CAX     120.000    3.000
 VGF      CAL    CAV    CAT     120.000    3.000
 VGF      CAX    CAV    CAT     120.000    3.000
 VGF      CAV    CAX    NAY     120.000    3.000
 VGF      CAV    CAX    CAW     120.000    3.000
 VGF      NAY    CAX    CAW     108.000    3.000
 VGF      CAV    CAT    CAI     120.000    3.000
 VGF      CAV    CAT    CAH     120.000    3.000
 VGF      CAI    CAT    CAH     120.000    3.000
 VGF      CAT    CAI    HAI     120.000    3.000
 VGF      CAT    CAI    CAF     120.000    3.000
 VGF      HAI    CAI    CAF     120.000    3.000
 VGF      CAI    CAF    HAF     120.000    3.000
 VGF      CAI    CAF    CAD     120.000    3.000
 VGF      HAF    CAF    CAD     120.000    3.000
 VGF      CAF    CAD    HAD     120.000    3.000
 VGF      CAF    CAD    CAE     120.000    3.000
 VGF      HAD    CAD    CAE     120.000    3.000
 VGF      CAD    CAE    HAE     120.000    3.000
 VGF      CAD    CAE    CAH     120.000    3.000
 VGF      HAE    CAE    CAH     120.000    3.000
 VGF      CAE    CAH    HAH     120.000    3.000
 VGF      CAE    CAH    CAT     120.000    3.000
 VGF      HAH    CAH    CAT     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
 VGF      CONST_1  CLAB   CAR    CAS    CLAC       0.000    0.000   0
 VGF      CONST_2  CLAB   CAR    CAK    CAJ      180.000    0.000   0
 VGF      CONST_3  CAR    CAK    CAJ    CAQ        0.000    0.000   0
 VGF      CONST_4  CAK    CAJ    CAQ    CAO      180.000    0.000   0
 VGF      CONST_5  CAJ    CAQ    CAN    CAS        0.000    0.000   0
 VGF      CONST_6  CAQ    CAN    CAS    CAR        0.000    0.000   0
 VGF      var_1    CAJ    CAQ    CAO    NAY      -84.180   20.000   2
 VGF      var_2    CAQ    CAO    NAY    CAU       84.328   20.000   1
 VGF      CONST_7  CAO    NAY    CAX    CAV        0.000    0.000   0
 VGF      CONST_8  CAO    NAY    CAU    NAP      180.000    0.000   0
 VGF      CONST_9  NAY    CAU    NAA    HAA1       0.030    0.000   0
 VGF      CONST_10 NAY    CAU    NAP    CAW        0.000    0.000   0
 VGF      CONST_11 CAU    NAP    CAW    CAM      180.000    0.000   0
 VGF      CONST_12 NAP    CAW    CAM    CAG      180.000    0.000   0
 VGF      CONST_13 CAW    CAM    CAG    CAL        0.000    0.000   0
 VGF      CONST_14 CAM    CAG    CAL    CAV        0.000    0.000   0
 VGF      CONST_15 CAG    CAL    CAV    CAT      180.000    0.000   0
 VGF      CONST_16 CAL    CAV    CAX    NAY      180.000    0.000   0
 VGF      CONST_17 CAV    CAX    CAW    NAP      180.000    0.000   0
 VGF      CONST_18 CAL    CAV    CAT    CAI      180.000    0.000   0
 VGF      CONST_19 CAV    CAT    CAH    CAE      180.000    0.000   0
 VGF      CONST_20 CAV    CAT    CAI    CAF      180.000    0.000   0
 VGF      CONST_21 CAT    CAI    CAF    CAD        0.000    0.000   0
 VGF      CONST_22 CAI    CAF    CAD    CAE        0.000    0.000   0
 VGF      CONST_23 CAF    CAD    CAE    CAH        0.000    0.000   0
 VGF      CONST_24 CAD    CAE    CAH    CAT        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
 VGF      plan-1    CAN       0.020
 VGF      plan-1    CAS       0.020
 VGF      plan-1    CAQ       0.020
 VGF      plan-1    HAN       0.020
 VGF      plan-1    CAR       0.020
 VGF      plan-1    CAK       0.020
 VGF      plan-1    CAJ       0.020
 VGF      plan-1    CLAC      0.020
 VGF      plan-1    CLAB      0.020
 VGF      plan-1    HAK       0.020
 VGF      plan-1    HAJ       0.020
 VGF      plan-1    CAO       0.020
 VGF      plan-2    NAY       0.020
 VGF      plan-2    CAO       0.020
 VGF      plan-2    CAX       0.020
 VGF      plan-2    CAU       0.020
 VGF      plan-2    NAP       0.020
 VGF      plan-2    CAW       0.020
 VGF      plan-2    CAV       0.020
 VGF      plan-2    CAM       0.020
 VGF      plan-2    CAG       0.020
 VGF      plan-2    CAL       0.020
 VGF      plan-2    NAA       0.020
 VGF      plan-2    HAM       0.020
 VGF      plan-2    HAG       0.020
 VGF      plan-2    HAL       0.020
 VGF      plan-2    CAT       0.020
 VGF      plan-2    HAA2      0.020
 VGF      plan-2    HAA1      0.020
 VGF      plan-3    NAA       0.020
 VGF      plan-3    CAU       0.020
 VGF      plan-3    HAA1      0.020
 VGF      plan-3    HAA2      0.020
 VGF      plan-4    CAT       0.020
 VGF      plan-4    CAV       0.020
 VGF      plan-4    CAH       0.020
 VGF      plan-4    CAI       0.020
 VGF      plan-4    CAE       0.020
 VGF      plan-4    CAD       0.020
 VGF      plan-4    CAF       0.020
 VGF      plan-4    HAH       0.020
 VGF      plan-4    HAE       0.020
 VGF      plan-4    HAD       0.020
 VGF      plan-4    HAF       0.020
 VGF      plan-4    HAI       0.020
# ------------------------------------------------------
