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
IW5      IW5 '4-[(E)-2-(4-aminophenyl)ethenyl]-2,6' non-polymer        30  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IW5
#
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
 IW5           BRAD   BR   BR        0.000      0.000    0.000    0.000
 IW5           CAO    C    CR6       0.000     -1.887    0.110    0.002
 IW5           CAP    C    CR6       0.000     -2.512    1.354    0.002
 IW5           CAN    C    CR6       0.000     -3.900    1.439   -0.001
 IW5           BRAC   BR   BR        0.000     -4.742    3.133   -0.002
 IW5           NAB    N    NH2       0.000     -1.741    2.519    0.005
 IW5           HNAD   H    H         0.000     -0.725    2.470    0.007
 IW5           HNAC   H    H         0.000     -2.184    3.435    0.004
 IW5           CAL    C    CR16      0.000     -2.644   -1.043   -0.006
 IW5           HAL    H    H         0.000     -2.158   -2.011   -0.014
 IW5           CAR    C    CR6       0.000     -4.039   -0.960   -0.004
 IW5           CAK    C    CR16      0.000     -4.663    0.291   -0.004
 IW5           HAK    H    H         0.000     -5.744    0.359   -0.006
 IW5           CAF    C    C1        0.000     -4.851   -2.189   -0.001
 IW5           HAF    H    H         0.000     -5.926   -2.124    0.002
 IW5           CAE    C    C1        0.000     -4.251   -3.391   -0.001
 IW5           HAE    H    H         0.000     -3.176   -3.456   -0.004
 IW5           CAQ    C    CR6       0.000     -5.063   -4.620    0.002
 IW5           CAI    C    CR16      0.000     -4.440   -5.872    0.003
 IW5           HAI    H    H         0.000     -3.359   -5.940    0.001
 IW5           CAJ    C    CR16      0.000     -6.459   -4.538    0.005
 IW5           HAJ    H    H         0.000     -6.945   -3.570    0.001
 IW5           CAH    C    CR16      0.000     -7.214   -5.690    0.014
 IW5           HAH    H    H         0.000     -8.295   -5.628    0.026
 IW5           CAM    C    CR6       0.000     -6.591   -6.933    0.009
 IW5           CAG    C    CR16      0.000     -5.203   -7.019    0.006
 IW5           HAG    H    H         0.000     -4.721   -7.989    0.006
 IW5           NAA    N    NH2       0.000     -7.361   -8.098    0.006
 IW5           HNAB   H    H         0.000     -8.377   -8.050    0.008
 IW5           HNAA   H    H         0.000     -6.917   -9.014    0.003
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
 IW5      BRAD   n/a    CAO    START
 IW5      CAO    BRAD   CAL    .
 IW5      CAP    CAO    NAB    .
 IW5      CAN    CAP    BRAC   .
 IW5      BRAC   CAN    .      .
 IW5      NAB    CAP    HNAC   .
 IW5      HNAD   NAB    .      .
 IW5      HNAC   NAB    .      .
 IW5      CAL    CAO    CAR    .
 IW5      HAL    CAL    .      .
 IW5      CAR    CAL    CAF    .
 IW5      CAK    CAR    HAK    .
 IW5      HAK    CAK    .      .
 IW5      CAF    CAR    CAE    .
 IW5      HAF    CAF    .      .
 IW5      CAE    CAF    CAQ    .
 IW5      HAE    CAE    .      .
 IW5      CAQ    CAE    CAJ    .
 IW5      CAI    CAQ    HAI    .
 IW5      HAI    CAI    .      .
 IW5      CAJ    CAQ    CAH    .
 IW5      HAJ    CAJ    .      .
 IW5      CAH    CAJ    CAM    .
 IW5      HAH    CAH    .      .
 IW5      CAM    CAH    NAA    .
 IW5      CAG    CAM    HAG    .
 IW5      HAG    CAG    .      .
 IW5      NAA    CAM    HNAA   .
 IW5      HNAB   NAA    .      .
 IW5      HNAA   NAA    .      END
 IW5      CAG    CAI    .    ADD
 IW5      CAK    CAN    .    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
 IW5      NAA    CAM       single      1.355    0.020
 IW5      HNAA   NAA       single      1.010    0.020
 IW5      HNAB   NAA       single      1.010    0.020
 IW5      NAB    CAP       single      1.355    0.020
 IW5      HNAC   NAB       single      1.010    0.020
 IW5      HNAD   NAB       single      1.010    0.020
 IW5      BRAC   CAN       single      1.890    0.020
 IW5      CAO    BRAD      single      1.890    0.020
 IW5      CAE    CAF       double      1.330    0.020
 IW5      CAQ    CAE       single      1.480    0.020
 IW5      HAE    CAE       single      1.077    0.020
 IW5      CAF    CAR       single      1.480    0.020
 IW5      HAF    CAF       single      1.077    0.020
 IW5      CAG    CAI       double      1.390    0.020
 IW5      CAG    CAM       single      1.390    0.020
 IW5      HAG    CAG       single      1.083    0.020
 IW5      CAH    CAJ       single      1.390    0.020
 IW5      CAM    CAH       double      1.390    0.020
 IW5      HAH    CAH       single      1.083    0.020
 IW5      CAI    CAQ       single      1.390    0.020
 IW5      HAI    CAI       single      1.083    0.020
 IW5      CAJ    CAQ       double      1.390    0.020
 IW5      HAJ    CAJ       single      1.083    0.020
 IW5      CAK    CAN       double      1.390    0.020
 IW5      CAK    CAR       single      1.390    0.020
 IW5      HAK    CAK       single      1.083    0.020
 IW5      CAL    CAO       single      1.390    0.020
 IW5      CAR    CAL       double      1.390    0.020
 IW5      HAL    CAL       single      1.083    0.020
 IW5      CAN    CAP       single      1.487    0.020
 IW5      CAP    CAO       double      1.487    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
 IW5      BRAD   CAO    CAP     120.000    3.000
 IW5      BRAD   CAO    CAL     120.000    3.000
 IW5      CAP    CAO    CAL     120.000    3.000
 IW5      CAO    CAP    CAN     120.000    3.000
 IW5      CAO    CAP    NAB     120.000    3.000
 IW5      CAN    CAP    NAB     120.000    3.000
 IW5      CAP    CAN    BRAC    120.000    3.000
 IW5      CAP    CAN    CAK     120.000    3.000
 IW5      BRAC   CAN    CAK     120.000    3.000
 IW5      CAP    NAB    HNAD    120.000    3.000
 IW5      CAP    NAB    HNAC    120.000    3.000
 IW5      HNAD   NAB    HNAC    120.000    3.000
 IW5      CAO    CAL    HAL     120.000    3.000
 IW5      CAO    CAL    CAR     120.000    3.000
 IW5      HAL    CAL    CAR     120.000    3.000
 IW5      CAL    CAR    CAK     120.000    3.000
 IW5      CAL    CAR    CAF     120.000    3.000
 IW5      CAK    CAR    CAF     120.000    3.000
 IW5      CAR    CAK    HAK     120.000    3.000
 IW5      CAR    CAK    CAN     120.000    3.000
 IW5      HAK    CAK    CAN     120.000    3.000
 IW5      CAR    CAF    HAF     120.000    3.000
 IW5      CAR    CAF    CAE     120.000    3.000
 IW5      HAF    CAF    CAE     120.000    3.000
 IW5      CAF    CAE    HAE     120.000    3.000
 IW5      CAF    CAE    CAQ     120.000    3.000
 IW5      HAE    CAE    CAQ     120.000    3.000
 IW5      CAE    CAQ    CAI     120.000    3.000
 IW5      CAE    CAQ    CAJ     120.000    3.000
 IW5      CAI    CAQ    CAJ     120.000    3.000
 IW5      CAQ    CAI    HAI     120.000    3.000
 IW5      CAQ    CAI    CAG     120.000    3.000
 IW5      HAI    CAI    CAG     120.000    3.000
 IW5      CAQ    CAJ    HAJ     120.000    3.000
 IW5      CAQ    CAJ    CAH     120.000    3.000
 IW5      HAJ    CAJ    CAH     120.000    3.000
 IW5      CAJ    CAH    HAH     120.000    3.000
 IW5      CAJ    CAH    CAM     120.000    3.000
 IW5      HAH    CAH    CAM     120.000    3.000
 IW5      CAH    CAM    CAG     120.000    3.000
 IW5      CAH    CAM    NAA     120.000    3.000
 IW5      CAG    CAM    NAA     120.000    3.000
 IW5      CAM    CAG    HAG     120.000    3.000
 IW5      CAM    CAG    CAI     120.000    3.000
 IW5      HAG    CAG    CAI     120.000    3.000
 IW5      CAM    NAA    HNAB    120.000    3.000
 IW5      CAM    NAA    HNAA    120.000    3.000
 IW5      HNAB   NAA    HNAA    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
 IW5      CONST_1  BRAD   CAO    CAP    NAB        0.000    0.000   0
 IW5      CONST_2  CAO    CAP    CAN    BRAC     180.000    0.000   0
 IW5      CONST_3  CAO    CAP    NAB    HNAC     179.952    0.000   0
 IW5      CONST_4  BRAD   CAO    CAL    CAR      180.000    0.000   0
 IW5      CONST_5  CAO    CAL    CAR    CAF      180.000    0.000   0
 IW5      CONST_6  CAL    CAR    CAK    CAN        0.000    0.000   0
 IW5      CONST_7  CAR    CAK    CAN    CAP        0.000    0.000   0
 IW5      var_1    CAL    CAR    CAF    CAE       -0.045   20.000   1
 IW5      CONST_8  CAR    CAF    CAE    CAQ      180.000    0.000   0
 IW5      var_2    CAF    CAE    CAQ    CAJ       -0.003   20.000   1
 IW5      CONST_9  CAE    CAQ    CAI    CAG      180.000    0.000   0
 IW5      CONST_10 CAE    CAQ    CAJ    CAH      180.000    0.000   0
 IW5      CONST_11 CAQ    CAJ    CAH    CAM        0.000    0.000   0
 IW5      CONST_12 CAJ    CAH    CAM    NAA      180.000    0.000   0
 IW5      CONST_13 CAH    CAM    CAG    CAI        0.000    0.000   0
 IW5      CONST_14 CAM    CAG    CAI    CAQ        0.000    0.000   0
 IW5      CONST_15 CAH    CAM    NAA    HNAA    -179.987    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
 IW5      plan-1    NAA       0.020
 IW5      plan-1    CAM       0.020
 IW5      plan-1    HNAA      0.020
 IW5      plan-1    HNAB      0.020
 IW5      plan-2    NAB       0.020
 IW5      plan-2    CAP       0.020
 IW5      plan-2    HNAC      0.020
 IW5      plan-2    HNAD      0.020
 IW5      plan-3    CAE       0.020
 IW5      plan-3    CAF       0.020
 IW5      plan-3    CAQ       0.020
 IW5      plan-3    HAE       0.020
 IW5      plan-3    CAR       0.020
 IW5      plan-3    HAF       0.020
 IW5      plan-4    CAG       0.020
 IW5      plan-4    CAI       0.020
 IW5      plan-4    CAM       0.020
 IW5      plan-4    HAG       0.020
 IW5      plan-4    CAH       0.020
 IW5      plan-4    CAJ       0.020
 IW5      plan-4    CAQ       0.020
 IW5      plan-4    HAH       0.020
 IW5      plan-4    HAI       0.020
 IW5      plan-4    HAJ       0.020
 IW5      plan-4    NAA       0.020
 IW5      plan-4    CAE       0.020
 IW5      plan-4    HNAB      0.020
 IW5      plan-4    HNAA      0.020
 IW5      plan-4    HAE       0.020
 IW5      plan-5    CAK       0.020
 IW5      plan-5    CAN       0.020
 IW5      plan-5    CAR       0.020
 IW5      plan-5    HAK       0.020
 IW5      plan-5    CAL       0.020
 IW5      plan-5    CAO       0.020
 IW5      plan-5    CAP       0.020
 IW5      plan-5    HAL       0.020
 IW5      plan-5    BRAC      0.020
 IW5      plan-5    BRAD      0.020
 IW5      plan-5    NAB       0.020
 IW5      plan-5    CAF       0.020
 IW5      plan-5    HNAD      0.020
 IW5      plan-5    HNAC      0.020
 IW5      plan-5    HAF       0.020
# ------------------------------------------------------
