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
4VQ      4VQ '4-[3-amino-6-(3,4,5-trimethoxyphenyl' non-polymer        49  29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4VQ
#
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
 4VQ           OAF    O    OC       -0.500      0.000    0.000    0.000
 4VQ           CAS    C    C         0.000     -0.921    0.467    0.706
 4VQ           OAG    O    OC       -0.500     -0.671    1.350    1.556
 4VQ           CBA    C    CR6       0.000     -2.303   -0.021    0.535
 4VQ           CAT    C    CR6       0.000     -3.351    0.587    1.230
 4VQ           CAD    C    CH3       0.000     -3.071    1.744    2.155
 4VQ           HAD3   H    H         0.000     -2.298    2.343    1.748
 4VQ           HAD2   H    H         0.000     -3.948    2.328    2.265
 4VQ           HAD1   H    H         0.000     -2.771    1.375    3.101
 4VQ           CAI    C    CR16      0.000     -2.564   -1.093   -0.323
 4VQ           HAI    H    H         0.000     -1.753   -1.566   -0.863
 4VQ           CAH    C    CR16      0.000     -3.853   -1.549   -0.483
 4VQ           HAH    H    H         0.000     -4.054   -2.382   -1.145
 4VQ           CAV    C    CR6       0.000     -4.901   -0.937    0.208
 4VQ           CAK    C    CR16      0.000     -4.641    0.134    1.065
 4VQ           HAK    H    H         0.000     -5.453    0.608    1.600
 4VQ           CBB    C    CR6       0.000     -6.288   -1.424    0.033
 4VQ           CAU    C    CR6       0.000     -6.556   -2.803    0.039
 4VQ           NAE    N    NH2       0.000     -5.522   -3.711    0.212
 4VQ           HAE2   H    H         0.000     -5.682   -4.706    0.086
 4VQ           HAE1   H    H         0.000     -4.592   -3.392    0.467
 4VQ           NAN    N    NRD6      0.000     -7.801   -3.235   -0.119
 4VQ           CAJ    C    CR16      0.000     -8.786   -2.372   -0.283
 4VQ           HAJ    H    H         0.000     -9.801   -2.728   -0.409
 4VQ           CAX    C    CR6       0.000     -8.524   -1.001   -0.295
 4VQ           NAO    N    NRD6      0.000     -7.281   -0.560   -0.138
 4VQ           CAW    C    CR6       0.000     -9.634   -0.037   -0.485
 4VQ           CAL    C    CR16      0.000     -9.363    1.325   -0.597
 4VQ           HAL    H    H         0.000     -8.341    1.680   -0.546
 4VQ           CAY    C    CR6       0.000    -10.400    2.225   -0.773
 4VQ           OAP    O    O2        0.000    -10.136    3.554   -0.883
 4VQ           CAA    C    CH3       0.000     -8.765    3.951   -0.806
 4VQ           HAA3   H    H         0.000     -8.364    3.657    0.129
 4VQ           HAA2   H    H         0.000     -8.219    3.489   -1.586
 4VQ           HAA1   H    H         0.000     -8.696    5.004   -0.904
 4VQ           CBC    C    CR6       0.000    -11.712    1.769   -0.840
 4VQ           OAR    O    O2        0.000    -12.730    2.654   -1.014
 4VQ           CAC    C    CH3       0.000    -13.109    2.951   -2.360
 4VQ           HAC3   H    H         0.000    -13.418    2.062   -2.845
 4VQ           HAC2   H    H         0.000    -13.907    3.648   -2.358
 4VQ           HAC1   H    H         0.000    -12.282    3.365   -2.877
 4VQ           CAZ    C    CR6       0.000    -11.985    0.410   -0.724
 4VQ           CAM    C    CR16      0.000    -10.950   -0.492   -0.547
 4VQ           HAM    H    H         0.000    -11.163   -1.550   -0.456
 4VQ           OAQ    O    O2        0.000    -13.270   -0.032   -0.784
 4VQ           CAB    C    CH3       0.000    -13.477   -1.440   -0.656
 4VQ           HAB3   H    H         0.000    -13.106   -1.769    0.280
 4VQ           HAB2   H    H         0.000    -14.513   -1.653   -0.719
 4VQ           HAB1   H    H         0.000    -12.966   -1.945   -1.435
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
 4VQ      OAF    n/a    CAS    START
 4VQ      CAS    OAF    CBA    .
 4VQ      OAG    CAS    .      .
 4VQ      CBA    CAS    CAI    .
 4VQ      CAT    CBA    CAD    .
 4VQ      CAD    CAT    HAD1   .
 4VQ      HAD3   CAD    .      .
 4VQ      HAD2   CAD    .      .
 4VQ      HAD1   CAD    .      .
 4VQ      CAI    CBA    CAH    .
 4VQ      HAI    CAI    .      .
 4VQ      CAH    CAI    CAV    .
 4VQ      HAH    CAH    .      .
 4VQ      CAV    CAH    CBB    .
 4VQ      CAK    CAV    HAK    .
 4VQ      HAK    CAK    .      .
 4VQ      CBB    CAV    CAU    .
 4VQ      CAU    CBB    NAN    .
 4VQ      NAE    CAU    HAE1   .
 4VQ      HAE2   NAE    .      .
 4VQ      HAE1   NAE    .      .
 4VQ      NAN    CAU    CAJ    .
 4VQ      CAJ    NAN    CAX    .
 4VQ      HAJ    CAJ    .      .
 4VQ      CAX    CAJ    CAW    .
 4VQ      NAO    CAX    .      .
 4VQ      CAW    CAX    CAL    .
 4VQ      CAL    CAW    CAY    .
 4VQ      HAL    CAL    .      .
 4VQ      CAY    CAL    CBC    .
 4VQ      OAP    CAY    CAA    .
 4VQ      CAA    OAP    HAA1   .
 4VQ      HAA3   CAA    .      .
 4VQ      HAA2   CAA    .      .
 4VQ      HAA1   CAA    .      .
 4VQ      CBC    CAY    CAZ    .
 4VQ      OAR    CBC    CAC    .
 4VQ      CAC    OAR    HAC1   .
 4VQ      HAC3   CAC    .      .
 4VQ      HAC2   CAC    .      .
 4VQ      HAC1   CAC    .      .
 4VQ      CAZ    CBC    OAQ    .
 4VQ      CAM    CAZ    HAM    .
 4VQ      HAM    CAM    .      .
 4VQ      OAQ    CAZ    CAB    .
 4VQ      CAB    OAQ    HAB1   .
 4VQ      HAB3   CAB    .      .
 4VQ      HAB2   CAB    .      .
 4VQ      HAB1   CAB    .      END
 4VQ      CAT    CAK    .    ADD
 4VQ      CBB    NAO    .    ADD
 4VQ      CAW    CAM    .    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
 4VQ      CAD    CAT       single      1.506    0.020
 4VQ      CAT    CAK       single      1.390    0.020
 4VQ      CAT    CBA       double      1.487    0.020
 4VQ      CAK    CAV       double      1.390    0.020
 4VQ      CBA    CAS       single      1.500    0.020
 4VQ      CAI    CBA       single      1.390    0.020
 4VQ      OAG    CAS       deloc       1.250    0.020
 4VQ      CAS    OAF       deloc       1.250    0.020
 4VQ      CAH    CAI       double      1.390    0.020
 4VQ      CAV    CAH       single      1.390    0.020
 4VQ      CBB    CAV       single      1.487    0.020
 4VQ      CBB    NAO       double      1.350    0.020
 4VQ      CAU    CBB       single      1.487    0.020
 4VQ      NAO    CAX       single      1.350    0.020
 4VQ      NAE    CAU       single      1.355    0.020
 4VQ      NAN    CAU       double      1.350    0.020
 4VQ      CAJ    NAN       single      1.337    0.020
 4VQ      CAX    CAJ       double      1.390    0.020
 4VQ      CAW    CAX       single      1.487    0.020
 4VQ      CAW    CAM       single      1.390    0.020
 4VQ      CAL    CAW       double      1.390    0.020
 4VQ      CAM    CAZ       double      1.390    0.020
 4VQ      CAY    CAL       single      1.390    0.020
 4VQ      OAP    CAY       single      1.370    0.020
 4VQ      CBC    CAY       double      1.487    0.020
 4VQ      CAA    OAP       single      1.426    0.020
 4VQ      OAR    CBC       single      1.370    0.020
 4VQ      CAZ    CBC       single      1.487    0.020
 4VQ      CAC    OAR       single      1.426    0.020
 4VQ      OAQ    CAZ       single      1.370    0.020
 4VQ      CAB    OAQ       single      1.426    0.020
 4VQ      HAD1   CAD       single      1.059    0.020
 4VQ      HAD2   CAD       single      1.059    0.020
 4VQ      HAD3   CAD       single      1.059    0.020
 4VQ      HAK    CAK       single      1.083    0.020
 4VQ      HAI    CAI       single      1.083    0.020
 4VQ      HAH    CAH       single      1.083    0.020
 4VQ      HAE1   NAE       single      1.010    0.020
 4VQ      HAE2   NAE       single      1.010    0.020
 4VQ      HAJ    CAJ       single      1.083    0.020
 4VQ      HAM    CAM       single      1.083    0.020
 4VQ      HAL    CAL       single      1.083    0.020
 4VQ      HAA1   CAA       single      1.059    0.020
 4VQ      HAA2   CAA       single      1.059    0.020
 4VQ      HAA3   CAA       single      1.059    0.020
 4VQ      HAC1   CAC       single      1.059    0.020
 4VQ      HAC2   CAC       single      1.059    0.020
 4VQ      HAC3   CAC       single      1.059    0.020
 4VQ      HAB1   CAB       single      1.059    0.020
 4VQ      HAB2   CAB       single      1.059    0.020
 4VQ      HAB3   CAB       single      1.059    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
 4VQ      OAF    CAS    OAG     123.000    3.000
 4VQ      OAF    CAS    CBA     120.000    3.000
 4VQ      OAG    CAS    CBA     120.000    3.000
 4VQ      CAS    CBA    CAT     120.000    3.000
 4VQ      CAS    CBA    CAI     120.000    3.000
 4VQ      CAT    CBA    CAI     120.000    3.000
 4VQ      CBA    CAT    CAD     120.000    3.000
 4VQ      CBA    CAT    CAK     120.000    3.000
 4VQ      CAD    CAT    CAK     120.000    3.000
 4VQ      CAT    CAD    HAD3    109.470    3.000
 4VQ      CAT    CAD    HAD2    109.470    3.000
 4VQ      CAT    CAD    HAD1    109.470    3.000
 4VQ      HAD3   CAD    HAD2    109.470    3.000
 4VQ      HAD3   CAD    HAD1    109.470    3.000
 4VQ      HAD2   CAD    HAD1    109.470    3.000
 4VQ      CBA    CAI    HAI     120.000    3.000
 4VQ      CBA    CAI    CAH     120.000    3.000
 4VQ      HAI    CAI    CAH     120.000    3.000
 4VQ      CAI    CAH    HAH     120.000    3.000
 4VQ      CAI    CAH    CAV     120.000    3.000
 4VQ      HAH    CAH    CAV     120.000    3.000
 4VQ      CAH    CAV    CAK     120.000    3.000
 4VQ      CAH    CAV    CBB     120.000    3.000
 4VQ      CAK    CAV    CBB     120.000    3.000
 4VQ      CAV    CAK    HAK     120.000    3.000
 4VQ      CAV    CAK    CAT     120.000    3.000
 4VQ      HAK    CAK    CAT     120.000    3.000
 4VQ      CAV    CBB    CAU     120.000    3.000
 4VQ      CAV    CBB    NAO     120.000    3.000
 4VQ      CAU    CBB    NAO     120.000    3.000
 4VQ      CBB    CAU    NAE     120.000    3.000
 4VQ      CBB    CAU    NAN     120.000    3.000
 4VQ      NAE    CAU    NAN     120.000    3.000
 4VQ      CAU    NAE    HAE2    120.000    3.000
 4VQ      CAU    NAE    HAE1    120.000    3.000
 4VQ      HAE2   NAE    HAE1    120.000    3.000
 4VQ      CAU    NAN    CAJ     120.000    3.000
 4VQ      NAN    CAJ    HAJ     120.000    3.000
 4VQ      NAN    CAJ    CAX     120.000    3.000
 4VQ      HAJ    CAJ    CAX     120.000    3.000
 4VQ      CAJ    CAX    NAO     120.000    3.000
 4VQ      CAJ    CAX    CAW     120.000    3.000
 4VQ      NAO    CAX    CAW     120.000    3.000
 4VQ      CAX    NAO    CBB     120.000    3.000
 4VQ      CAX    CAW    CAL     120.000    3.000
 4VQ      CAX    CAW    CAM     120.000    3.000
 4VQ      CAL    CAW    CAM     120.000    3.000
 4VQ      CAW    CAL    HAL     120.000    3.000
 4VQ      CAW    CAL    CAY     120.000    3.000
 4VQ      HAL    CAL    CAY     120.000    3.000
 4VQ      CAL    CAY    OAP     120.000    3.000
 4VQ      CAL    CAY    CBC     120.000    3.000
 4VQ      OAP    CAY    CBC     120.000    3.000
 4VQ      CAY    OAP    CAA     120.000    3.000
 4VQ      OAP    CAA    HAA3    109.470    3.000
 4VQ      OAP    CAA    HAA2    109.470    3.000
 4VQ      OAP    CAA    HAA1    109.470    3.000
 4VQ      HAA3   CAA    HAA2    109.470    3.000
 4VQ      HAA3   CAA    HAA1    109.470    3.000
 4VQ      HAA2   CAA    HAA1    109.470    3.000
 4VQ      CAY    CBC    OAR     120.000    3.000
 4VQ      CAY    CBC    CAZ     120.000    3.000
 4VQ      OAR    CBC    CAZ     120.000    3.000
 4VQ      CBC    OAR    CAC     120.000    3.000
 4VQ      OAR    CAC    HAC3    109.470    3.000
 4VQ      OAR    CAC    HAC2    109.470    3.000
 4VQ      OAR    CAC    HAC1    109.470    3.000
 4VQ      HAC3   CAC    HAC2    109.470    3.000
 4VQ      HAC3   CAC    HAC1    109.470    3.000
 4VQ      HAC2   CAC    HAC1    109.470    3.000
 4VQ      CBC    CAZ    CAM     120.000    3.000
 4VQ      CBC    CAZ    OAQ     120.000    3.000
 4VQ      CAM    CAZ    OAQ     120.000    3.000
 4VQ      CAZ    CAM    HAM     120.000    3.000
 4VQ      CAZ    CAM    CAW     120.000    3.000
 4VQ      HAM    CAM    CAW     120.000    3.000
 4VQ      CAZ    OAQ    CAB     120.000    3.000
 4VQ      OAQ    CAB    HAB3    109.470    3.000
 4VQ      OAQ    CAB    HAB2    109.470    3.000
 4VQ      OAQ    CAB    HAB1    109.470    3.000
 4VQ      HAB3   CAB    HAB2    109.470    3.000
 4VQ      HAB3   CAB    HAB1    109.470    3.000
 4VQ      HAB2   CAB    HAB1    109.470    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
 4VQ      var_1    OAF    CAS    CBA    CAI        6.109   20.000   1
 4VQ      CONST_1  CAS    CBA    CAT    CAD        0.000    0.000   0
 4VQ      CONST_2  CBA    CAT    CAK    CAV        0.000    0.000   0
 4VQ      var_2    CBA    CAT    CAD    HAD1     -83.907   20.000   1
 4VQ      CONST_3  CAS    CBA    CAI    CAH      180.000    0.000   0
 4VQ      CONST_4  CBA    CAI    CAH    CAV        0.000    0.000   0
 4VQ      CONST_5  CAI    CAH    CAV    CBB      180.000    0.000   0
 4VQ      CONST_6  CAH    CAV    CAK    CAT        0.000    0.000   0
 4VQ      CONST_7  CAH    CAV    CBB    CAU        0.000    0.000   0
 4VQ      CONST_8  CAV    CBB    NAO    CAX      180.000    0.000   0
 4VQ      CONST_9  CAV    CBB    CAU    NAN      180.000    0.000   0
 4VQ      CONST_10 CBB    CAU    NAE    HAE1       8.806    0.000   0
 4VQ      CONST_11 CBB    CAU    NAN    CAJ        0.000    0.000   0
 4VQ      CONST_12 CAU    NAN    CAJ    CAX        0.000    0.000   0
 4VQ      CONST_13 NAN    CAJ    CAX    CAW      180.000    0.000   0
 4VQ      CONST_14 CAJ    CAX    NAO    CBB        0.000    0.000   0
 4VQ      CONST_15 CAJ    CAX    CAW    CAL      180.000    0.000   0
 4VQ      CONST_16 CAX    CAW    CAM    CAZ      180.000    0.000   0
 4VQ      CONST_17 CAX    CAW    CAL    CAY      180.000    0.000   0
 4VQ      CONST_18 CAW    CAL    CAY    CBC        0.000    0.000   0
 4VQ      var_3    CAL    CAY    OAP    CAA       -0.087   20.000   1
 4VQ      var_4    CAY    OAP    CAA    HAA1    -179.898   20.000   1
 4VQ      CONST_19 CAL    CAY    CBC    CAZ        0.000    0.000   0
 4VQ      var_5    CAY    CBC    OAR    CAC       90.027   20.000   1
 4VQ      var_6    CBC    OAR    CAC    HAC1     -60.032   20.000   1
 4VQ      CONST_20 CAY    CBC    CAZ    OAQ      180.000    0.000   0
 4VQ      CONST_21 CBC    CAZ    CAM    CAW        0.000    0.000   0
 4VQ      var_7    CBC    CAZ    OAQ    CAB     -179.980   20.000   1
 4VQ      var_8    CAZ    OAQ    CAB    HAB1     -60.011   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
 4VQ      plan-1    CAT       0.020
 4VQ      plan-1    CAD       0.020
 4VQ      plan-1    CAK       0.020
 4VQ      plan-1    CBA       0.020
 4VQ      plan-1    CAI       0.020
 4VQ      plan-1    CAH       0.020
 4VQ      plan-1    CAV       0.020
 4VQ      plan-1    HAK       0.020
 4VQ      plan-1    CAS       0.020
 4VQ      plan-1    HAI       0.020
 4VQ      plan-1    HAH       0.020
 4VQ      plan-1    CBB       0.020
 4VQ      plan-2    CAS       0.020
 4VQ      plan-2    CBA       0.020
 4VQ      plan-2    OAG       0.020
 4VQ      plan-2    OAF       0.020
 4VQ      plan-3    CBB       0.020
 4VQ      plan-3    CAV       0.020
 4VQ      plan-3    NAO       0.020
 4VQ      plan-3    CAU       0.020
 4VQ      plan-3    NAN       0.020
 4VQ      plan-3    CAJ       0.020
 4VQ      plan-3    CAX       0.020
 4VQ      plan-3    NAE       0.020
 4VQ      plan-3    HAJ       0.020
 4VQ      plan-3    CAW       0.020
 4VQ      plan-3    HAE2      0.020
 4VQ      plan-3    HAE1      0.020
 4VQ      plan-4    NAE       0.020
 4VQ      plan-4    CAU       0.020
 4VQ      plan-4    HAE1      0.020
 4VQ      plan-4    HAE2      0.020
 4VQ      plan-5    CAW       0.020
 4VQ      plan-5    CAX       0.020
 4VQ      plan-5    CAM       0.020
 4VQ      plan-5    CAL       0.020
 4VQ      plan-5    CAY       0.020
 4VQ      plan-5    CBC       0.020
 4VQ      plan-5    CAZ       0.020
 4VQ      plan-5    HAM       0.020
 4VQ      plan-5    HAL       0.020
 4VQ      plan-5    OAP       0.020
 4VQ      plan-5    OAR       0.020
 4VQ      plan-5    OAQ       0.020
# ------------------------------------------------------
